Entering Gaussian System, Link 0=g03 Input=a0003.gjf Output=a0003.log Initial command: l1.exe .\gxx.inp a0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2404. 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,N-Dimethylhydrazine --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.3211 -0.1888 0.3269 N 0.13797 -0.20998 0.32997 N 0.57662 1.20033 0.29994 H -1.68767 -1.21955 0.29495 H -1.73974 0.37546 -0.52507 H -1.68291 0.26809 1.25598 H 1.59523 1.14227 0.39171 H 0.28417 1.56748 1.21045 C 0.63717 -0.82392 -0.89609 H 0.31158 -0.28984 -1.80618 H 1.73364 -0.83998 -0.87774 H 0.28709 -1.86002 -0.93833 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 -1.321096 -0.188803 0.326897 2 7 0 0.137971 -0.209982 0.329970 3 7 0 0.576621 1.200328 0.299942 4 1 0 -1.687674 -1.219550 0.294950 5 1 0 -1.739740 0.375460 -0.525074 6 1 0 -1.682905 0.268087 1.255977 7 1 0 1.595226 1.142273 0.391707 8 1 0 0.284173 1.567484 1.210446 9 6 0 0.637172 -0.823920 -0.896088 10 1 0 0.311582 -0.289844 -1.806177 11 1 0 1.733643 -0.839978 -0.877742 12 1 0 0.287093 -1.860019 -0.938327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459225 0.000000 3 N 2.351966 1.477258 0.000000 4 H 1.094458 2.086488 3.314040 0.000000 5 H 1.104314 2.144677 2.593566 1.794215 0.000000 6 H 1.096742 2.098006 2.624602 1.771061 1.785189 7 H 3.206384 1.988969 1.024377 4.045368 3.542667 8 H 2.538128 1.988970 1.024377 3.534667 2.920476 9 C 2.394553 1.459225 2.351964 2.641970 2.688099 10 H 2.688095 2.144677 2.593568 3.045671 2.508341 11 H 3.347628 2.098006 2.624593 3.636576 3.696762 12 H 2.641974 2.086489 3.314040 2.414721 3.045685 6 7 8 9 10 6 H 0.000000 7 H 3.501044 0.000000 8 H 2.357945 1.603121 0.000000 9 C 3.347629 2.538149 3.206386 0.000000 10 H 3.696762 2.920513 3.542660 1.104314 0.000000 11 H 4.177722 2.357961 3.501052 1.096742 1.785188 12 H 3.636578 3.534680 4.045369 1.094458 1.794216 11 12 11 H 0.000000 12 H 1.771062 0.000000 Stoichiometry C2H8N2 Framework group C1[X(C2H8N2)] Deg. of freedom 30 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 1.197269 -0.670224 0.071775 2 7 0 0.000000 0.007458 -0.414672 3 7 0 0.000013 1.350042 0.201575 4 1 0 1.207339 -1.691665 -0.321157 5 1 0 1.254166 -0.701229 1.174186 6 1 0 2.088859 -0.155642 -0.306530 7 1 0 -0.801530 1.818517 -0.231332 8 1 0 0.801591 1.818487 -0.231297 9 6 0 -1.197284 -0.670198 0.071776 10 1 0 -1.254176 -0.701210 1.174187 11 1 0 -2.088863 -0.155590 -0.306519 12 1 0 -1.207382 -1.691636 -0.321164 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0053214 8.8755575 5.0344748 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.262510032882 -1.266539162123 0.135634346789 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 2.262510032882 -1.266539162123 0.135634346789 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 2.262510032882 -1.266539162123 0.135634346789 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.262510032882 -1.266539162123 0.135634346789 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 0.000000000000 0.014094351609 -0.783616388744 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 N2 Shell 6 SP 3 bf 17 - 20 0.000000000000 0.014094351609 -0.783616388744 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 N2 Shell 7 SP 1 bf 21 - 24 0.000000000000 0.014094351609 -0.783616388744 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 0.000000000000 0.014094351609 -0.783616388744 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 0.000023979062 2.551208986210 0.380921082750 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 0.000023979062 2.551208986210 0.380921082750 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 0.000023979062 2.551208986210 0.380921082750 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 0.000023979062 2.551208986210 0.380921082750 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 2.281540133026 -3.196783419251 -0.606899034939 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 2.281540133026 -3.196783419251 -0.606899034939 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 2.370030186580 -1.325131615807 2.218889816672 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 2.370030186580 -1.325131615807 2.218889816672 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.947371920227 -0.294120704715 -0.579258028614 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 3.947371920227 -0.294120704715 -0.579258028614 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -1.514671657453 3.436498997250 -0.437153894466 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -1.514671657453 3.436498997250 -0.437153894466 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 1.514788085366 3.436442521828 -0.437087985389 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 1.514788085366 3.436442521828 -0.437087985389 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 -2.262538918428 -1.266491246052 0.135637785680 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 C9 Shell 24 SP 3 bf 57 - 60 -2.262538918428 -1.266491246052 0.135637785680 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 C9 Shell 25 SP 1 bf 61 - 64 -2.262538918428 -1.266491246052 0.135637785680 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 -2.262538918428 -1.266491246052 0.135637785680 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -2.370048272849 -1.325094639971 2.218892691683 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -2.370048272849 -1.325094639971 2.218892691683 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -3.947379139363 -0.294023333750 -0.579237115192 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -3.947379139363 -0.294023333750 -0.579237115192 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 -2.281621135980 -3.196728721269 -0.606912102609 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 -2.281621135980 -3.196728721269 -0.606912102609 0.1612777588D+00 0.1000000000D+01 There are 76 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3304292643 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) 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) 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. Keep R1 integrals in memory in canonical form, NReq= 5071323. 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) = -190.477705873 A.U. after 13 cycles Convg = 0.3697D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4714294. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 13 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.98D-15 Conv= 1.00D-12. Inverted reduced A of dimension 196 with in-core refinement. Isotropic polarizability for W= 0.000000 37.58 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34459 -14.33693 -10.19724 -10.19724 -0.95696 Alpha occ. eigenvalues -- -0.79432 -0.70182 -0.60066 -0.49050 -0.47579 Alpha occ. eigenvalues -- -0.44714 -0.40375 -0.38111 -0.36871 -0.35982 Alpha occ. eigenvalues -- -0.30857 -0.18909 Alpha virt. eigenvalues -- 0.07548 0.12349 0.13378 0.14231 0.16185 Alpha virt. eigenvalues -- 0.16479 0.17909 0.19729 0.21903 0.22380 Alpha virt. eigenvalues -- 0.25462 0.52649 0.53499 0.56776 0.57341 Alpha virt. eigenvalues -- 0.59450 0.68320 0.74177 0.76847 0.80372 Alpha virt. eigenvalues -- 0.82003 0.82292 0.88245 0.88683 0.90342 Alpha virt. eigenvalues -- 0.92761 0.93881 0.93969 0.97632 0.99401 Alpha virt. eigenvalues -- 0.99468 1.12045 1.29816 1.34447 1.41876 Alpha virt. eigenvalues -- 1.49349 1.49928 1.77788 1.83492 1.90479 Alpha virt. eigenvalues -- 1.90596 1.99141 1.99981 2.09866 2.15371 Alpha virt. eigenvalues -- 2.16732 2.21647 2.24079 2.25176 2.41058 Alpha virt. eigenvalues -- 2.49915 2.55304 2.58524 2.77963 2.79948 Alpha virt. eigenvalues -- 3.74477 4.04171 4.26398 4.30677 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.34459 -14.33693 -10.19724 -10.19724 -0.95696 1 1 C 1S 0.00000 0.00000 0.71902 0.68478 -0.05698 2 2S 0.00015 0.00006 0.03635 0.03403 0.10825 3 2PX -0.00025 0.00003 -0.00029 -0.00021 -0.05590 4 2PY 0.00014 -0.00002 0.00008 0.00020 0.03600 5 2PZ -0.00012 0.00001 -0.00004 -0.00013 -0.01615 6 3S 0.00003 -0.00011 -0.01262 -0.00940 0.04117 7 3PX 0.00006 0.00006 0.00120 -0.00045 0.00316 8 3PY 0.00001 -0.00025 0.00006 -0.00036 -0.00437 9 3PZ 0.00037 -0.00006 -0.00032 0.00030 -0.00177 10 4XX 0.00005 -0.00003 -0.00661 -0.00620 0.00675 11 4YY 0.00000 -0.00006 -0.00648 -0.00632 0.00043 12 4ZZ 0.00001 -0.00002 -0.00652 -0.00636 -0.00322 13 4XY -0.00006 0.00005 0.00002 -0.00002 -0.00667 14 4XZ 0.00002 0.00002 -0.00001 -0.00003 0.00403 15 4YZ -0.00002 0.00000 0.00001 0.00001 -0.00245 16 2 N 1S 0.99278 -0.00706 0.00000 -0.00009 -0.14949 17 2S 0.03461 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0.00037 0.00050 0.00019 56 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00001 0.00000 0.00004 0.00000 0.00000 58 2PX 0.00006 0.00000 0.00005 0.00000 -0.00001 59 2PY 0.00008 0.00000 0.00013 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S -0.00002 0.00007 0.00020 -0.00001 -0.00003 62 3PX 0.00011 0.00002 0.00005 0.00000 -0.00002 63 3PY 0.00017 -0.00034 0.00025 0.00000 -0.00001 64 3PZ 0.00001 0.00001 0.00000 -0.00001 0.00005 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00017 -0.00001 0.00000 0.00001 -0.00006 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00002 0.00000 -0.00005 0.00000 -0.00001 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00001 -0.00001 -0.00001 0.00000 0.00001 46 47 48 49 50 46 4 H 1S 0.21410 47 2S 0.10674 0.13813 48 5 H 1S -0.00046 -0.00703 0.21208 49 2S -0.00733 -0.01893 0.11451 0.19483 50 6 H 1S -0.00039 -0.00572 -0.00050 -0.00843 0.21514 51 2S -0.00572 -0.01523 -0.00764 -0.02706 0.11019 52 7 H 1S 0.00000 -0.00001 0.00000 -0.00003 0.00000 53 2S -0.00001 -0.00036 0.00001 -0.00025 0.00001 54 8 H 1S 0.00000 0.00000 0.00000 -0.00022 0.00000 55 2S -0.00001 -0.00029 -0.00002 -0.00131 0.00068 56 9 C 1S 0.00000 0.00001 0.00000 0.00002 0.00000 57 2S -0.00001 -0.00022 -0.00001 -0.00068 0.00000 58 2PX -0.00002 -0.00047 -0.00002 -0.00095 0.00000 59 2PY -0.00001 0.00011 0.00000 0.00001 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00026 0.00000 61 3S -0.00030 -0.00117 -0.00047 -0.00470 0.00015 62 3PX -0.00018 -0.00053 -0.00021 -0.00214 0.00025 63 3PY -0.00029 -0.00032 0.00000 0.00001 0.00001 64 3PZ -0.00009 -0.00011 -0.00045 -0.00161 0.00000 65 4XX 0.00000 -0.00006 0.00000 -0.00020 0.00000 66 4YY 0.00000 0.00006 0.00000 -0.00002 0.00000 67 4ZZ 0.00000 -0.00002 0.00000 0.00018 0.00000 68 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 -0.00004 0.00000 0.00105 0.00000 72 2S -0.00007 -0.00040 0.00105 0.01420 -0.00002 73 11 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 74 2S 0.00002 0.00001 0.00000 -0.00046 0.00000 75 12 H 1S 0.00000 0.00033 0.00000 -0.00007 0.00000 76 2S 0.00033 0.00356 -0.00004 -0.00040 0.00000 51 52 53 54 55 51 2S 0.14643 52 7 H 1S 0.00001 0.21031 53 2S 0.00003 0.08216 0.09517 54 8 H 1S 0.00074 -0.00111 -0.00840 0.21031 55 2S 0.00485 -0.00840 -0.01195 0.08216 0.09517 56 9 C 1S -0.00001 0.00000 0.00000 0.00000 -0.00001 57 2S 0.00020 -0.00001 -0.00006 0.00000 0.00025 58 2PX 0.00059 0.00000 -0.00012 0.00000 0.00031 59 2PY 0.00001 -0.00004 0.00019 0.00000 0.00048 60 2PZ 0.00001 0.00000 -0.00003 0.00000 0.00000 61 3S 0.00226 -0.00040 -0.00080 0.00026 0.00261 62 3PX 0.00306 0.00005 -0.00021 0.00023 0.00157 63 3PY 0.00005 -0.00108 -0.00132 0.00017 0.00165 64 3PZ -0.00003 -0.00015 -0.00038 0.00000 -0.00004 65 4XX -0.00002 0.00000 0.00006 0.00000 0.00002 66 4YY 0.00000 0.00000 -0.00009 0.00000 -0.00004 67 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 68 4XY 0.00001 0.00000 -0.00002 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00001 72 2S -0.00046 -0.00022 -0.00131 -0.00003 -0.00025 73 11 H 1S 0.00000 0.00000 0.00068 0.00000 0.00001 74 2S -0.00023 0.00074 0.00485 0.00001 0.00003 75 12 H 1S 0.00002 0.00000 -0.00001 0.00000 -0.00001 76 2S 0.00001 0.00000 -0.00029 -0.00001 -0.00036 56 57 58 59 60 56 9 C 1S 2.05077 57 2S -0.01233 0.31023 58 2PX 0.00000 0.00000 0.37409 59 2PY 0.00000 0.00000 0.00000 0.40362 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.40969 61 3S -0.03196 0.22792 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.08802 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.10097 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.10116 65 4XX -0.00135 -0.00186 0.00000 0.00000 0.00000 66 4YY -0.00143 -0.00040 0.00000 0.00000 0.00000 67 4ZZ -0.00141 -0.00121 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S -0.00164 0.02716 0.00008 0.00003 0.09519 72 2S -0.00019 0.00495 0.00018 0.00007 0.06057 73 11 H 1S -0.00173 0.02885 0.06262 0.02281 0.01214 74 2S -0.00096 0.01497 0.03814 0.01444 0.00802 75 12 H 1S -0.00175 0.02882 -0.00002 0.08546 0.01315 76 2S -0.00075 0.01236 -0.00001 0.05224 0.00869 61 62 63 64 65 61 3S 0.28590 62 3PX 0.00000 0.06780 63 3PY 0.00000 0.00000 0.08324 64 3PZ 0.00000 0.00000 0.00000 0.08248 65 4XX -0.00186 0.00000 0.00000 0.00000 0.00191 66 4YY 0.00017 0.00000 0.00000 0.00000 -0.00014 67 4ZZ 0.00002 0.00000 0.00000 0.00000 -0.00033 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.03808 0.00001 0.00004 0.05833 -0.00109 72 2S 0.00261 0.00014 -0.00002 0.04859 -0.00362 73 11 H 1S 0.03531 0.03962 0.01503 0.00682 0.00291 74 2S 0.01724 0.03714 0.01460 0.00681 0.00381 75 12 H 1S 0.03620 -0.00002 0.05406 0.00761 -0.00098 76 2S 0.01307 -0.00002 0.05007 0.00858 -0.00244 66 67 68 69 70 66 4YY 0.00149 67 4ZZ -0.00018 0.00215 68 4XY 0.00000 0.00000 0.00125 69 4XZ 0.00000 0.00000 0.00000 0.00120 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00081 71 10 H 1S -0.00087 0.00769 0.00000 0.00008 0.00003 72 2S -0.00256 0.00818 0.00000 0.00005 0.00001 73 11 H 1S -0.00044 -0.00094 0.00257 0.00162 0.00031 74 2S -0.00080 -0.00239 0.00052 0.00037 0.00005 75 12 H 1S 0.00568 -0.00085 0.00000 0.00000 0.00204 76 2S 0.00522 -0.00179 0.00000 0.00000 0.00042 71 72 73 74 75 71 10 H 1S 0.21208 72 2S 0.11451 0.19483 73 11 H 1S -0.00050 -0.00843 0.21514 74 2S -0.00764 -0.02706 0.11019 0.14643 75 12 H 1S -0.00046 -0.00733 -0.00039 -0.00572 0.21410 76 2S -0.00703 -0.01893 -0.00572 -0.01523 0.10674 76 76 2S 0.13813 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.68651 3 2PX 0.66877 4 2PY 0.71236 5 2PZ 0.72180 6 3S 0.58222 7 3PX 0.23208 8 3PY 0.30834 9 3PZ 0.33520 10 4XX 0.00471 11 4YY 0.00534 12 4ZZ 0.00724 13 4XY 0.00955 14 4XZ 0.00865 15 4YZ 0.00568 16 2 N 1S 1.99203 17 2S 0.79234 18 2PX 0.75361 19 2PY 0.66748 20 2PZ 1.00051 21 3S 0.90661 22 3PX 0.30196 23 3PY 0.26640 24 3PZ 0.61039 25 4XX 0.00234 26 4YY 0.00418 27 4ZZ -0.02586 28 4XY 0.01054 29 4XZ 0.00951 30 4YZ 0.01432 31 3 N 1S 1.99206 32 2S 0.81180 33 2PX 0.77993 34 2PY 0.67581 35 2PZ 0.96712 36 3S 0.91369 37 3PX 0.40728 38 3PY 0.30504 39 3PZ 0.69507 40 4XX 0.01440 41 4YY 0.00614 42 4ZZ -0.02237 43 4XY 0.01016 44 4XZ 0.01109 45 4YZ 0.01504 46 4 H 1S 0.52969 47 2S 0.32124 48 5 H 1S 0.52573 49 2S 0.34022 50 6 H 1S 0.53131 51 2S 0.32786 52 7 H 1S 0.51344 53 2S 0.18586 54 8 H 1S 0.51344 55 2S 0.18586 56 9 C 1S 1.99189 57 2S 0.68651 58 2PX 0.66877 59 2PY 0.71236 60 2PZ 0.72180 61 3S 0.58222 62 3PX 0.23208 63 3PY 0.30834 64 3PZ 0.33520 65 4XX 0.00471 66 4YY 0.00534 67 4ZZ 0.00724 68 4XY 0.00955 69 4XZ 0.00865 70 4YZ 0.00568 71 10 H 1S 0.52573 72 2S 0.34022 73 11 H 1S 0.53131 74 2S 0.32786 75 12 H 1S 0.52969 76 2S 0.32124 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004234 0.312715 -0.070128 0.375033 0.342074 0.379465 2 N 0.312715 6.808643 0.181756 -0.033968 -0.044802 -0.039764 3 N -0.070128 0.181756 6.944875 0.005523 0.007676 -0.003953 4 H 0.375033 -0.033968 0.005523 0.565707 -0.033758 -0.027061 5 H 0.342074 -0.044802 0.007676 -0.033758 0.635940 -0.043630 6 H 0.379465 -0.039764 -0.003953 -0.027061 -0.043630 0.581943 7 H 0.007470 -0.036200 0.288699 -0.000379 -0.000262 0.000053 8 H -0.004434 -0.036199 0.288699 -0.000298 -0.001548 0.006265 9 C -0.057973 0.312714 -0.070129 -0.003598 -0.011063 0.006538 10 H -0.011063 -0.044802 0.007676 -0.000514 0.016306 -0.000472 11 H 0.006538 -0.039764 -0.003953 0.000028 -0.000472 -0.000235 12 H -0.003598 -0.033968 0.005523 0.004215 -0.000514 0.000028 7 8 9 10 11 12 1 C 0.007470 -0.004434 -0.057973 -0.011063 0.006538 -0.003598 2 N -0.036200 -0.036199 0.312714 -0.044802 -0.039764 -0.033968 3 N 0.288699 0.288699 -0.070129 0.007676 -0.003953 0.005523 4 H -0.000379 -0.000298 -0.003598 -0.000514 0.000028 0.004215 5 H -0.000262 -0.001548 -0.011063 0.016306 -0.000472 -0.000514 6 H 0.000053 0.006265 0.006538 -0.000472 -0.000235 0.000028 7 H 0.469793 -0.029859 -0.004433 -0.001548 0.006265 -0.000298 8 H -0.029859 0.469793 0.007470 -0.000262 0.000053 -0.000379 9 C -0.004433 0.007470 5.004234 0.342074 0.379465 0.375032 10 H -0.001548 -0.000262 0.342074 0.635939 -0.043629 -0.033758 11 H 0.006265 0.000053 0.379465 -0.043629 0.581942 -0.027061 12 H -0.000298 -0.000379 0.375032 -0.033758 -0.027061 0.565708 Mulliken atomic charges: 1 1 C -0.280333 2 N -0.306362 3 N -0.582264 4 H 0.149070 5 H 0.134052 6 H 0.140824 7 H 0.300699 8 H 0.300698 9 C -0.280331 10 H 0.134053 11 H 0.140824 12 H 0.149070 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.143614 2 N -0.306362 3 N 0.019133 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.143615 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.325666 2 N -0.380172 3 N -0.224853 4 H -0.017054 5 H -0.067651 6 H -0.038404 7 H 0.099955 8 H 0.099955 9 C 0.325666 10 H -0.067650 11 H -0.038403 12 H -0.017055 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.202557 2 N -0.380172 3 N -0.024942 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.202557 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 305.9895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0591 Z= -0.6077 Tot= 0.6105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9943 YY= -23.4938 ZZ= -29.7694 XY= 0.0001 XZ= 0.0000 YZ= -2.2933 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7582 YY= 2.2587 ZZ= -4.0169 XY= 0.0001 XZ= 0.0000 YZ= -2.2933 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 7.4542 ZZZ= 0.2378 XYY= 0.0001 XXY= 3.5944 XXZ= -1.8093 XZZ= 0.0000 YZZ= -0.7529 YYZ= -5.5760 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.4513 YYYY= -150.2142 ZZZZ= -52.9588 XXXY= 0.0002 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= -4.9250 ZZZX= 0.0000 ZZZY= -2.5921 XXYY= -54.0755 XXZZ= -39.6237 YYZZ= -38.9969 XXYZ= -1.2134 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 1.383304292643D+02 E-N=-7.191000551690D+02 KE= 1.886694951388D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.34459 21.96345 2 (A)--O -14.33693 21.96159 3 (A)--O -10.19724 15.88385 4 (A)--O -10.19724 15.88214 5 (A)--O -0.95696 1.80299 6 (A)--O -0.79432 1.79453 7 (A)--O -0.70182 1.40894 8 (A)--O -0.60066 1.53975 9 (A)--O -0.49050 1.27133 10 (A)--O -0.47579 1.23120 11 (A)--O -0.44714 1.04106 12 (A)--O -0.40375 1.33604 13 (A)--O -0.38111 1.12403 14 (A)--O -0.36871 1.39440 15 (A)--O -0.35982 1.27811 16 (A)--O -0.30857 1.58913 17 (A)--O -0.18909 1.83219 18 (A)--V 0.07548 0.98349 19 (A)--V 0.12349 1.49019 20 (A)--V 0.13378 1.00351 21 (A)--V 0.14231 1.04567 22 (A)--V 0.16185 1.65175 23 (A)--V 0.16479 1.18831 24 (A)--V 0.17909 1.22268 25 (A)--V 0.19729 1.00266 26 (A)--V 0.21903 1.12668 27 (A)--V 0.22380 1.90438 28 (A)--V 0.25462 1.58699 29 (A)--V 0.52649 1.78923 30 (A)--V 0.53499 2.11549 31 (A)--V 0.56776 1.63568 32 (A)--V 0.57341 2.44986 33 (A)--V 0.59450 1.98596 34 (A)--V 0.68320 2.54834 35 (A)--V 0.74177 2.03216 36 (A)--V 0.76847 2.56494 37 (A)--V 0.80372 2.68907 38 (A)--V 0.82003 2.89058 39 (A)--V 0.82292 2.57364 40 (A)--V 0.88245 2.67549 41 (A)--V 0.88683 2.48157 42 (A)--V 0.90342 2.40744 43 (A)--V 0.92761 2.66081 44 (A)--V 0.93881 2.65864 45 (A)--V 0.93969 2.31214 46 (A)--V 0.97632 2.72074 47 (A)--V 0.99401 2.59807 48 (A)--V 0.99468 2.77392 49 (A)--V 1.12045 2.29431 50 (A)--V 1.29816 2.34936 51 (A)--V 1.34447 2.42051 52 (A)--V 1.41876 2.58284 53 (A)--V 1.49349 2.60671 54 (A)--V 1.49928 2.51283 55 (A)--V 1.77788 2.99875 56 (A)--V 1.83492 3.14956 57 (A)--V 1.90479 3.11802 58 (A)--V 1.90596 3.25750 59 (A)--V 1.99141 3.53991 60 (A)--V 1.99981 3.54954 61 (A)--V 2.09866 3.41205 62 (A)--V 2.15371 3.60094 63 (A)--V 2.16732 3.48084 64 (A)--V 2.21647 3.59230 65 (A)--V 2.24079 3.61260 66 (A)--V 2.25176 3.65127 67 (A)--V 2.41058 3.76425 68 (A)--V 2.49915 3.97309 69 (A)--V 2.55304 3.90199 70 (A)--V 2.58524 3.94082 71 (A)--V 2.77963 4.48842 72 (A)--V 2.79948 4.39825 73 (A)--V 3.74477 9.77958 74 (A)--V 4.04171 10.37258 75 (A)--V 4.26398 10.27937 76 (A)--V 4.30677 10.12905 Total kinetic energy from orbitals= 1.886694951388D+02 Exact polarizability: 41.040 0.000 41.390 0.000 -1.233 30.297 Approx polarizability: 51.355 0.000 53.790 0.000 -1.015 42.587 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040354 0.000021573 0.000041543 2 7 0.000004644 0.000015092 -0.000001373 3 7 -0.000005307 -0.000016346 0.000000231 4 1 0.000008136 0.000009522 0.000001459 5 1 0.000008012 -0.000004800 -0.000001767 6 1 -0.000013311 -0.000005375 -0.000005919 7 1 -0.000009348 -0.000005025 -0.000005506 8 1 -0.000003546 -0.000006930 -0.000009019 9 6 0.000057544 -0.000010015 -0.000019058 10 1 -0.000006304 -0.000000177 0.000007028 11 1 -0.000002751 -0.000008852 -0.000012473 12 1 0.000002585 0.000011332 0.000004854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057544 RMS 0.000016164 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000040( 1) 0.000022( 13) 0.000042( 25) 2 N 0.000005( 2) 0.000015( 14) -0.000001( 26) 3 N -0.000005( 3) -0.000016( 15) 0.000000( 27) 4 H 0.000008( 4) 0.000010( 16) 0.000001( 28) 5 H 0.000008( 5) -0.000005( 17) -0.000002( 29) 6 H -0.000013( 6) -0.000005( 18) -0.000006( 30) 7 H -0.000009( 7) -0.000005( 19) -0.000006( 31) 8 H -0.000004( 8) -0.000007( 20) -0.000009( 32) 9 C 0.000058( 9) -0.000010( 21) -0.000019( 33) 10 H -0.000006( 10) 0.000000( 22) 0.000007( 34) 11 H -0.000003( 11) -0.000009( 23) -0.000012( 35) 12 H 0.000003( 12) 0.000011( 24) 0.000005( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000057544 RMS 0.000016164 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3304292643 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 138.3304292731 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. Keep R1 integrals in memory in canonical form, NReq= 5071269. SCF Done: E(RB+HF-LYP) = -190.477779125 A.U. after 8 cycles Convg = 0.9010D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712638. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 37.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34460 -14.33694 -10.20026 -10.19424 -0.95698 Alpha occ. eigenvalues -- -0.79435 -0.70186 -0.60064 -0.49051 -0.47585 Alpha occ. eigenvalues -- -0.44727 -0.40372 -0.38140 -0.36847 -0.35967 Alpha occ. eigenvalues -- -0.30855 -0.18910 Alpha virt. eigenvalues -- 0.07528 0.12326 0.13353 0.14249 0.16060 Alpha virt. eigenvalues -- 0.16602 0.17867 0.19784 0.21888 0.22414 Alpha virt. eigenvalues -- 0.25473 0.52646 0.53481 0.56709 0.57405 Alpha virt. eigenvalues -- 0.59468 0.68319 0.74171 0.76845 0.80366 Alpha virt. eigenvalues -- 0.81989 0.82303 0.88203 0.88701 0.90364 Alpha virt. eigenvalues -- 0.92756 0.93852 0.93983 0.97648 0.99301 Alpha virt. eigenvalues -- 0.99587 1.12045 1.29815 1.34444 1.41877 Alpha virt. eigenvalues -- 1.49343 1.49934 1.77786 1.83492 1.90436 Alpha virt. eigenvalues -- 1.90637 1.99124 1.99995 2.09866 2.15363 Alpha virt. eigenvalues -- 2.16730 2.21650 2.24069 2.25190 2.41058 Alpha virt. eigenvalues -- 2.49914 2.55304 2.58524 2.77961 2.79949 Alpha virt. eigenvalues -- 3.74476 4.04170 4.26380 4.30695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.005316 0.313804 -0.070456 0.375026 0.340037 0.377509 2 N 0.313804 6.808763 0.181748 -0.033941 -0.044759 -0.040364 3 N -0.070456 0.181748 6.944935 0.005555 0.007936 -0.004005 4 H 0.375026 -0.033941 0.005555 0.567560 -0.033853 -0.027781 5 H 0.340037 -0.044759 0.007936 -0.033853 0.640852 -0.044907 6 H 0.377509 -0.040364 -0.004005 -0.027781 -0.044907 0.594689 7 H 0.007459 -0.035888 0.290616 -0.000374 -0.000265 0.000047 8 H -0.004683 -0.036510 0.286694 -0.000307 -0.001598 0.006429 9 C -0.057985 0.311464 -0.069803 -0.003437 -0.010657 0.006582 10 H -0.011460 -0.044832 0.007418 -0.000516 0.016308 -0.000472 11 H 0.006493 -0.039165 -0.003901 0.000024 -0.000472 -0.000235 12 H -0.003755 -0.033994 0.005492 0.004217 -0.000514 0.000031 7 8 9 10 11 12 1 C 0.007459 -0.004683 -0.057985 -0.011460 0.006493 -0.003755 2 N -0.035888 -0.036510 0.311464 -0.044832 -0.039165 -0.033994 3 N 0.290616 0.286694 -0.069803 0.007418 -0.003901 0.005492 4 H -0.000374 -0.000307 -0.003437 -0.000516 0.000024 0.004217 5 H -0.000265 -0.001598 -0.010657 0.016308 -0.000472 -0.000514 6 H 0.000047 0.006429 0.006582 -0.000472 -0.000235 0.000031 7 H 0.462805 -0.029860 -0.004189 -0.001499 0.006106 -0.000289 8 H -0.029860 0.476893 0.007482 -0.000259 0.000058 -0.000384 9 C -0.004189 0.007482 5.003619 0.344033 0.381216 0.375032 10 H -0.001499 -0.000259 0.344033 0.631113 -0.042379 -0.033666 11 H 0.006106 0.000058 0.381216 -0.042379 0.569497 -0.026349 12 H -0.000289 -0.000384 0.375032 -0.033666 -0.026349 0.563851 Mulliken atomic charges: 1 1 C -0.277305 2 N -0.306326 3 N -0.582231 4 H 0.147828 5 H 0.131893 6 H 0.132476 7 H 0.305330 8 H 0.296044 9 C -0.283356 10 H 0.136211 11 H 0.149108 12 H 0.150327 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.134893 2 N -0.306326 3 N 0.019144 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.152290 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.329339 2 N -0.380112 3 N -0.224800 4 H -0.018481 5 H -0.070647 6 H -0.046179 7 H 0.105874 8 H 0.093997 9 C 0.321932 10 H -0.064662 11 H -0.030675 12 H -0.015586 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.194032 2 N -0.380112 3 N -0.024929 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.211009 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 305.9909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1971 Y= 0.0590 Z= -0.6077 Tot= 0.6416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9958 YY= -23.4940 ZZ= -29.7697 XY= -0.0018 XZ= 0.0146 YZ= -2.2931 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7573 YY= 2.2592 ZZ= -4.0165 XY= -0.0018 XZ= 0.0146 YZ= -2.2931 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9964 YYY= 7.4535 ZZZ= 0.2375 XYY= -0.2806 XXY= 3.5940 XXZ= -1.8088 XZZ= -0.1500 YZZ= -0.7528 YYZ= -5.5758 XYZ= 0.0373 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.4658 YYYY= -150.2162 ZZZZ= -52.9600 XXXY= 0.2027 XXXZ= 0.1314 YYYX= -0.0909 YYYZ= -4.9240 ZZZX= -0.0452 ZZZY= -2.5915 XXYY= -54.0771 XXZZ= -39.6254 YYZZ= -38.9974 XXYZ= -1.2129 YYXZ= 0.0238 ZZXY= 0.0324 N-N= 1.383304292731D+02 E-N=-7.190998706685D+02 KE= 1.886695043209D+02 Exact polarizability: 41.044 0.028 41.391 -0.004 -1.233 30.298 Approx polarizability: 51.364 0.019 53.793 0.019 -1.017 42.590 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000689431 0.000233693 -0.000099212 2 7 0.000898496 0.000017684 0.000004789 3 7 0.000357786 -0.000021704 -0.000001970 4 1 -0.000097811 -0.000058710 0.000030765 5 1 0.000047717 -0.000048449 0.000188513 6 1 0.000275402 0.000204645 -0.000100602 7 1 -0.000102068 -0.000119899 0.000290562 8 1 -0.000092188 0.000104989 -0.000286201 9 6 -0.000800717 -0.000219750 0.000087143 10 1 0.000060236 0.000048843 -0.000189959 11 1 0.000234754 -0.000223124 0.000107284 12 1 -0.000092175 0.000081783 -0.000031112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898496 RMS 0.000275892 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3304292643 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 138.3304292555 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. Keep R1 integrals in memory in canonical form, NReq= 5071269. SCF Done: E(RB+HF-LYP) = -190.477779176 A.U. after 8 cycles Convg = 0.9010D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712638. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 37.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34460 -14.33694 -10.20026 -10.19424 -0.95698 Alpha occ. eigenvalues -- -0.79435 -0.70186 -0.60064 -0.49051 -0.47585 Alpha occ. eigenvalues -- -0.44727 -0.40372 -0.38140 -0.36847 -0.35967 Alpha occ. eigenvalues -- -0.30855 -0.18910 Alpha virt. eigenvalues -- 0.07528 0.12326 0.13353 0.14249 0.16060 Alpha virt. eigenvalues -- 0.16602 0.17867 0.19784 0.21888 0.22414 Alpha virt. eigenvalues -- 0.25473 0.52646 0.53481 0.56709 0.57405 Alpha virt. eigenvalues -- 0.59468 0.68319 0.74171 0.76845 0.80366 Alpha virt. eigenvalues -- 0.81989 0.82303 0.88203 0.88701 0.90364 Alpha virt. eigenvalues -- 0.92756 0.93852 0.93983 0.97648 0.99301 Alpha virt. eigenvalues -- 0.99587 1.12045 1.29815 1.34444 1.41877 Alpha virt. eigenvalues -- 1.49343 1.49934 1.77786 1.83492 1.90436 Alpha virt. eigenvalues -- 1.90637 1.99124 1.99995 2.09866 2.15363 Alpha virt. eigenvalues -- 2.16730 2.21650 2.24069 2.25190 2.41058 Alpha virt. eigenvalues -- 2.49914 2.55304 2.58524 2.77961 2.79949 Alpha virt. eigenvalues -- 3.74476 4.04170 4.26380 4.30695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003620 0.311465 -0.069802 0.375033 0.344033 0.381216 2 N 0.311465 6.808763 0.181748 -0.033994 -0.044832 -0.039166 3 N -0.069802 0.181748 6.944935 0.005492 0.007418 -0.003901 4 H 0.375033 -0.033994 0.005492 0.563850 -0.033667 -0.026349 5 H 0.344033 -0.044832 0.007418 -0.033667 0.631114 -0.042379 6 H 0.381216 -0.039166 -0.003901 -0.026349 -0.042379 0.569497 7 H 0.007482 -0.036510 0.286694 -0.000384 -0.000259 0.000058 8 H -0.004190 -0.035887 0.290616 -0.000289 -0.001499 0.006106 9 C -0.057985 0.313803 -0.070457 -0.003755 -0.011460 0.006493 10 H -0.010657 -0.044759 0.007937 -0.000514 0.016308 -0.000472 11 H 0.006582 -0.040363 -0.004005 0.000031 -0.000472 -0.000235 12 H -0.003437 -0.033941 0.005555 0.004217 -0.000516 0.000024 7 8 9 10 11 12 1 C 0.007482 -0.004190 -0.057985 -0.010657 0.006582 -0.003437 2 N -0.036510 -0.035887 0.313803 -0.044759 -0.040363 -0.033941 3 N 0.286694 0.290616 -0.070457 0.007937 -0.004005 0.005555 4 H -0.000384 -0.000289 -0.003755 -0.000514 0.000031 0.004217 5 H -0.000259 -0.001499 -0.011460 0.016308 -0.000472 -0.000516 6 H 0.000058 0.006106 0.006493 -0.000472 -0.000235 0.000024 7 H 0.476893 -0.029860 -0.004682 -0.001598 0.006429 -0.000307 8 H -0.029860 0.462805 0.007459 -0.000265 0.000047 -0.000374 9 C -0.004682 0.007459 5.005316 0.340037 0.377509 0.375025 10 H -0.001598 -0.000265 0.340037 0.640850 -0.044907 -0.033853 11 H 0.006429 0.000047 0.377509 -0.044907 0.594688 -0.027781 12 H -0.000307 -0.000374 0.375025 -0.033853 -0.027781 0.567562 Mulliken atomic charges: 1 1 C -0.283358 2 N -0.306326 3 N -0.582231 4 H 0.150327 5 H 0.136211 6 H 0.149108 7 H 0.296045 8 H 0.305330 9 C -0.277303 10 H 0.131894 11 H 0.132476 12 H 0.147827 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.152288 2 N -0.306326 3 N 0.019144 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.134894 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.321932 2 N -0.380112 3 N -0.224800 4 H -0.015585 5 H -0.064662 6 H -0.030675 7 H 0.093998 8 H 0.105874 9 C 0.329339 10 H -0.070647 11 H -0.046178 12 H -0.018482 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.211009 2 N -0.380112 3 N -0.024929 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.194032 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 305.9909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1972 Y= 0.0590 Z= -0.6077 Tot= 0.6416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9958 YY= -23.4940 ZZ= -29.7697 XY= 0.0019 XZ= -0.0146 YZ= -2.2931 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7573 YY= 2.2592 ZZ= -4.0165 XY= 0.0019 XZ= -0.0146 YZ= -2.2931 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9967 YYY= 7.4535 ZZZ= 0.2375 XYY= 0.2808 XXY= 3.5940 XXZ= -1.8088 XZZ= 0.1500 YZZ= -0.7528 YYZ= -5.5758 XYZ= -0.0372 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.4658 YYYY= -150.2163 ZZZZ= -52.9600 XXXY= -0.2022 XXXZ= -0.1315 YYYX= 0.0912 YYYZ= -4.9240 ZZZX= 0.0452 ZZZY= -2.5915 XXYY= -54.0771 XXZZ= -39.6254 YYZZ= -38.9974 XXYZ= -1.2129 YYXZ= -0.0235 ZZXY= -0.0324 N-N= 1.383304292555D+02 E-N=-7.190998707799D+02 KE= 1.886695042287D+02 Exact polarizability: 41.044 -0.028 41.391 0.004 -1.233 30.298 Approx polarizability: 51.364 -0.019 53.793 -0.018 -1.017 42.590 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000801204 -0.000220075 0.000087484 2 7 -0.000899488 0.000017710 0.000004786 3 7 -0.000357543 -0.000021710 -0.000001973 4 1 0.000092167 0.000081789 -0.000031177 5 1 -0.000060266 0.000048910 -0.000190063 6 1 -0.000234795 -0.000223090 0.000107348 7 1 0.000092172 0.000104972 -0.000286100 8 1 0.000101996 -0.000119878 0.000290464 9 6 0.000689925 0.000234000 -0.000099552 10 1 -0.000047747 -0.000048514 0.000188617 11 1 -0.000275423 0.000204622 -0.000100657 12 1 0.000097797 -0.000058737 0.000030823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899488 RMS 0.000276067 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3304292643 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 138.3304292643 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. Keep R1 integrals in memory in canonical form, NReq= 5071269. SCF Done: E(RB+HF-LYP) = -190.477735812 A.U. after 9 cycles Convg = 0.6850D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712638. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 37.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34454 -14.33966 -10.19552 -10.19551 -0.95780 Alpha occ. eigenvalues -- -0.79541 -0.70043 -0.59976 -0.49183 -0.47554 Alpha occ. eigenvalues -- -0.44617 -0.40350 -0.37937 -0.36783 -0.35873 Alpha occ. eigenvalues -- -0.30984 -0.18991 Alpha virt. eigenvalues -- 0.07358 0.12268 0.13103 0.14503 0.16257 Alpha virt. eigenvalues -- 0.16712 0.18052 0.19958 0.21936 0.22400 Alpha virt. eigenvalues -- 0.25602 0.52810 0.53609 0.56851 0.57521 Alpha virt. eigenvalues -- 0.59474 0.68005 0.74357 0.76798 0.80519 Alpha virt. eigenvalues -- 0.81976 0.82347 0.88232 0.88711 0.90473 Alpha virt. eigenvalues -- 0.92534 0.93891 0.94169 0.97861 0.99328 Alpha virt. eigenvalues -- 0.99358 1.12018 1.29663 1.34510 1.41926 Alpha virt. eigenvalues -- 1.49251 1.50041 1.77839 1.83356 1.90539 Alpha virt. eigenvalues -- 1.90592 1.99198 2.00085 2.09838 2.15380 Alpha virt. eigenvalues -- 2.16804 2.21775 2.24238 2.25174 2.40827 Alpha virt. eigenvalues -- 2.49909 2.55384 2.58534 2.78024 2.79868 Alpha virt. eigenvalues -- 3.74203 4.04180 4.26573 4.30826 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003317 0.312256 -0.069963 0.377155 0.343442 0.378186 2 N 0.312256 6.811658 0.180868 -0.033589 -0.044864 -0.040028 3 N -0.069963 0.180868 6.950348 0.005452 0.007251 -0.004067 4 H 0.377155 -0.033589 0.005452 0.553295 -0.032879 -0.026626 5 H 0.343442 -0.044864 0.007251 -0.032879 0.633297 -0.043928 6 H 0.378186 -0.040028 -0.004067 -0.026626 -0.043928 0.586747 7 H 0.007540 -0.036686 0.287112 -0.000376 -0.000261 0.000050 8 H -0.004363 -0.036685 0.287112 -0.000306 -0.001559 0.006417 9 C -0.057989 0.312255 -0.069964 -0.003439 -0.010736 0.006505 10 H -0.010735 -0.044864 0.007252 -0.000514 0.016013 -0.000465 11 H 0.006505 -0.040027 -0.004067 0.000033 -0.000465 -0.000240 12 H -0.003439 -0.033589 0.005452 0.004077 -0.000514 0.000033 7 8 9 10 11 12 1 C 0.007540 -0.004363 -0.057989 -0.010735 0.006505 -0.003439 2 N -0.036686 -0.036685 0.312255 -0.044864 -0.040027 -0.033589 3 N 0.287112 0.287112 -0.069964 0.007252 -0.004067 0.005452 4 H -0.000376 -0.000306 -0.003439 -0.000514 0.000033 0.004077 5 H -0.000261 -0.001559 -0.010736 0.016013 -0.000465 -0.000514 6 H 0.000050 0.006417 0.006505 -0.000465 -0.000240 0.000033 7 H 0.476266 -0.030160 -0.004362 -0.001559 0.006416 -0.000306 8 H -0.030160 0.476266 0.007540 -0.000261 0.000050 -0.000376 9 C -0.004362 0.007540 5.003316 0.343443 0.378186 0.377155 10 H -0.001559 -0.000261 0.343443 0.633295 -0.043928 -0.032879 11 H 0.006416 0.000050 0.378186 -0.043928 0.586747 -0.026626 12 H -0.000306 -0.000376 0.377155 -0.032879 -0.026626 0.553296 Mulliken atomic charges: 1 1 C -0.281914 2 N -0.306707 3 N -0.582786 4 H 0.157717 5 H 0.135203 6 H 0.137416 7 H 0.296324 8 H 0.296323 9 C -0.281912 10 H 0.135203 11 H 0.137416 12 H 0.157716 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.148422 2 N -0.306707 3 N 0.009861 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.148423 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.323042 2 N -0.375883 3 N -0.226139 4 H -0.009642 5 H -0.065945 6 H -0.040960 7 H 0.094516 8 H 0.094516 9 C 0.323042 10 H -0.065945 11 H -0.040959 12 H -0.009643 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.206495 2 N -0.375883 3 N -0.037107 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.206495 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 305.9645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1396 Z= -0.6016 Tot= 0.6176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0117 YY= -23.4608 ZZ= -29.7515 XY= 0.0001 XZ= 0.0000 YZ= -2.2656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7296 YY= 2.2806 ZZ= -4.0102 XY= 0.0001 XZ= 0.0000 YZ= -2.2656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 6.5421 ZZZ= 0.2714 XYY= 0.0001 XXY= 3.2783 XXZ= -1.7646 XZZ= 0.0000 YZZ= -0.8783 YYZ= -5.6198 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.7053 YYYY= -150.1275 ZZZZ= -52.8739 XXXY= 0.0003 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= -4.7782 ZZZX= 0.0000 ZZZY= -2.5799 XXYY= -53.8495 XXZZ= -39.5957 YYZZ= -38.9615 XXYZ= -1.1682 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 1.383304292643D+02 E-N=-7.191072603718D+02 KE= 1.886709961765D+02 Exact polarizability: 41.068 0.000 41.330 0.000 -1.281 30.248 Approx polarizability: 51.392 0.000 53.697 0.000 -1.064 42.501 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261303 -0.000333487 0.000117676 2 7 -0.000000510 0.000211381 -0.000068773 3 7 0.000000123 0.000544338 0.000458853 4 1 0.000017191 0.000242614 0.000127582 5 1 -0.000059510 -0.000077126 -0.000136798 6 1 0.000099912 -0.000014532 -0.000102286 7 1 -0.000143521 -0.000195439 -0.000201051 8 1 0.000143481 -0.000195433 -0.000201137 9 6 -0.000260803 -0.000333169 0.000117327 10 1 0.000059477 -0.000077192 -0.000136692 11 1 -0.000099950 -0.000014552 -0.000102347 12 1 -0.000017193 0.000242597 0.000127647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544338 RMS 0.000196457 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3304292643 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 138.3304292643 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. Keep R1 integrals in memory in canonical form, NReq= 5071269. SCF Done: E(RB+HF-LYP) = -190.477823738 A.U. after 9 cycles Convg = 0.6813D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712638. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 37.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34466 -14.33423 -10.19899 -10.19898 -0.95617 Alpha occ. eigenvalues -- -0.79324 -0.70324 -0.60159 -0.48930 -0.47610 Alpha occ. eigenvalues -- -0.44814 -0.40402 -0.38278 -0.36955 -0.36091 Alpha occ. eigenvalues -- -0.30734 -0.18826 Alpha virt. eigenvalues -- 0.07686 0.12443 0.13626 0.13974 0.16109 Alpha virt. eigenvalues -- 0.16236 0.17773 0.19483 0.21916 0.22372 Alpha virt. eigenvalues -- 0.25322 0.52483 0.53383 0.56703 0.57160 Alpha virt. eigenvalues -- 0.59424 0.68631 0.73996 0.76895 0.80223 Alpha virt. eigenvalues -- 0.82019 0.82234 0.88218 0.88656 0.90240 Alpha virt. eigenvalues -- 0.92976 0.93595 0.94052 0.97406 0.99453 Alpha virt. eigenvalues -- 0.99621 1.12074 1.29966 1.34382 1.41824 Alpha virt. eigenvalues -- 1.49447 1.49817 1.77735 1.83626 1.90418 Alpha virt. eigenvalues -- 1.90597 1.99082 1.99875 2.09885 2.15366 Alpha virt. eigenvalues -- 2.16660 2.21518 2.23920 2.25179 2.41287 Alpha virt. eigenvalues -- 2.49921 2.55222 2.58515 2.77901 2.80027 Alpha virt. eigenvalues -- 3.74749 4.04162 4.26223 4.30527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.005458 0.313103 -0.070297 0.372692 0.340672 0.380718 2 N 0.313103 6.805906 0.182461 -0.034339 -0.044735 -0.039502 3 N -0.070297 0.182461 6.939724 0.005594 0.008112 -0.003841 4 H 0.372692 -0.034339 0.005594 0.578399 -0.034643 -0.027497 5 H 0.340672 -0.044735 0.008112 -0.034643 0.638611 -0.043336 6 H 0.380718 -0.039502 -0.003841 -0.027497 -0.043336 0.577158 7 H 0.007401 -0.035717 0.290187 -0.000382 -0.000264 0.000055 8 H -0.004502 -0.035716 0.290187 -0.000289 -0.001537 0.006119 9 C -0.057936 0.313102 -0.070298 -0.003763 -0.011401 0.006571 10 H -0.011401 -0.044735 0.008112 -0.000514 0.016607 -0.000479 11 H 0.006571 -0.039501 -0.003841 0.000022 -0.000479 -0.000230 12 H -0.003763 -0.034339 0.005595 0.004359 -0.000514 0.000022 7 8 9 10 11 12 1 C 0.007401 -0.004502 -0.057936 -0.011401 0.006571 -0.003763 2 N -0.035717 -0.035716 0.313102 -0.044735 -0.039501 -0.034339 3 N 0.290187 0.290187 -0.070298 0.008112 -0.003841 0.005595 4 H -0.000382 -0.000289 -0.003763 -0.000514 0.000022 0.004359 5 H -0.000264 -0.001537 -0.011401 0.016607 -0.000479 -0.000514 6 H 0.000055 0.006119 0.006571 -0.000479 -0.000230 0.000022 7 H 0.463431 -0.029548 -0.004501 -0.001537 0.006119 -0.000290 8 H -0.029548 0.463432 0.007401 -0.000264 0.000055 -0.000382 9 C -0.004501 0.007401 5.005458 0.340672 0.380718 0.372691 10 H -0.001537 -0.000264 0.340672 0.638610 -0.043336 -0.034643 11 H 0.006119 0.000055 0.380718 -0.043336 0.577157 -0.027497 12 H -0.000290 -0.000382 0.372691 -0.034643 -0.027497 0.578400 Mulliken atomic charges: 1 1 C -0.278715 2 N -0.305987 3 N -0.581693 4 H 0.140361 5 H 0.132908 6 H 0.144243 7 H 0.305044 8 H 0.305043 9 C -0.278714 10 H 0.132908 11 H 0.144243 12 H 0.140360 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.138796 2 N -0.305987 3 N 0.028394 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.138797 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.328231 2 N -0.384349 3 N -0.223520 4 H -0.024497 5 H -0.069339 6 H -0.035820 7 H 0.105360 8 H 0.105360 9 C 0.328231 10 H -0.069338 11 H -0.035819 12 H -0.024498 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.198575 2 N -0.384349 3 N -0.012800 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.198575 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 306.0170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2580 Z= -0.6135 Tot= 0.6655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9775 YY= -23.5294 ZZ= -29.7876 XY= 0.0001 XZ= 0.0000 YZ= -2.3211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7873 YY= 2.2355 ZZ= -4.0228 XY= 0.0001 XZ= 0.0000 YZ= -2.3211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 8.3688 ZZZ= 0.2044 XYY= 0.0001 XXY= 3.9107 XXZ= -1.8535 XZZ= 0.0000 YZZ= -0.6272 YYZ= -5.5307 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.2004 YYYY= -150.3237 ZZZZ= -53.0449 XXXY= 0.0002 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= -5.0733 ZZZX= 0.0000 ZZZY= -2.6044 XXYY= -54.3074 XXZZ= -39.6528 YYZZ= -39.0347 XXYZ= -1.2589 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 1.383304292643D+02 E-N=-7.190925591805D+02 KE= 1.886680229875D+02 Exact polarizability: 41.013 0.000 41.456 0.000 -1.185 30.347 Approx polarizability: 51.323 0.000 53.898 0.000 -0.966 42.676 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142322 0.000373666 -0.000126150 2 7 -0.000000482 -0.000204053 0.000065094 3 7 0.000000122 -0.000561606 -0.000447318 4 1 -0.000022148 -0.000245465 -0.000130666 5 1 0.000041680 0.000071787 0.000131852 6 1 -0.000085801 -0.000005226 0.000111732 7 1 0.000140581 0.000187955 0.000204516 8 1 -0.000140632 0.000187984 0.000204403 9 6 0.000142805 0.000373980 -0.000126482 10 1 -0.000041707 0.000071722 0.000131954 11 1 0.000085777 -0.000005262 0.000111674 12 1 0.000022127 -0.000245481 -0.000130609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561606 RMS 0.000193732 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3304292643 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 138.3304292643 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. Keep R1 integrals in memory in canonical form, NReq= 5071269. SCF Done: E(RB+HF-LYP) = -190.478211856 A.U. after 9 cycles Convg = 0.6239D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712638. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 37.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34455 -14.33707 -10.19757 -10.19756 -0.95694 Alpha occ. eigenvalues -- -0.79431 -0.70201 -0.60098 -0.49061 -0.47603 Alpha occ. eigenvalues -- -0.44730 -0.40431 -0.38132 -0.36868 -0.35985 Alpha occ. eigenvalues -- -0.30907 -0.18920 Alpha virt. eigenvalues -- 0.07606 0.12275 0.13447 0.14307 0.16207 Alpha virt. eigenvalues -- 0.16385 0.17712 0.19619 0.21988 0.22367 Alpha virt. eigenvalues -- 0.25416 0.52591 0.53465 0.56772 0.57353 Alpha virt. eigenvalues -- 0.59409 0.68235 0.74178 0.76883 0.80395 Alpha virt. eigenvalues -- 0.82037 0.82270 0.88289 0.88668 0.90206 Alpha virt. eigenvalues -- 0.92766 0.93905 0.93977 0.97599 0.99320 Alpha virt. eigenvalues -- 0.99474 1.12035 1.29837 1.34442 1.41865 Alpha virt. eigenvalues -- 1.49351 1.49870 1.77759 1.83477 1.90473 Alpha virt. eigenvalues -- 1.90589 1.99127 1.99971 2.09848 2.15357 Alpha virt. eigenvalues -- 2.16705 2.21615 2.24053 2.25145 2.41026 Alpha virt. eigenvalues -- 2.49916 2.55301 2.58515 2.77972 2.79951 Alpha virt. eigenvalues -- 3.74450 4.04191 4.26364 4.30655 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.005468 0.313876 -0.070501 0.375944 0.337587 0.380589 2 N 0.313876 6.798913 0.182063 -0.033707 -0.045114 -0.039494 3 N -0.070501 0.182063 6.949295 0.005493 0.007758 -0.003856 4 H 0.375944 -0.033707 0.005493 0.561156 -0.034383 -0.026342 5 H 0.337587 -0.045114 0.007758 -0.034383 0.651421 -0.044380 6 H 0.380589 -0.039494 -0.003856 -0.026342 -0.044380 0.577330 7 H 0.007461 -0.036079 0.289664 -0.000373 -0.000265 0.000049 8 H -0.004305 -0.036078 0.289663 -0.000290 -0.001555 0.006189 9 C -0.057644 0.313875 -0.070502 -0.003492 -0.011707 0.006536 10 H -0.011707 -0.045114 0.007758 -0.000525 0.016958 -0.000481 11 H 0.006536 -0.039494 -0.003856 0.000028 -0.000481 -0.000231 12 H -0.003492 -0.033707 0.005493 0.004168 -0.000525 0.000028 7 8 9 10 11 12 1 C 0.007461 -0.004305 -0.057644 -0.011707 0.006536 -0.003492 2 N -0.036079 -0.036078 0.313875 -0.045114 -0.039494 -0.033707 3 N 0.289664 0.289663 -0.070502 0.007758 -0.003856 0.005493 4 H -0.000373 -0.000290 -0.003492 -0.000525 0.000028 0.004168 5 H -0.000265 -0.001555 -0.011707 0.016958 -0.000481 -0.000525 6 H 0.000049 0.006189 0.006536 -0.000481 -0.000231 0.000028 7 H 0.466285 -0.029720 -0.004305 -0.001555 0.006189 -0.000290 8 H -0.029720 0.466285 0.007461 -0.000265 0.000049 -0.000373 9 C -0.004305 0.007461 5.005468 0.337587 0.380589 0.375943 10 H -0.001555 -0.000265 0.337587 0.651419 -0.044380 -0.034383 11 H 0.006189 0.000049 0.380589 -0.044380 0.577330 -0.026342 12 H -0.000290 -0.000373 0.375943 -0.034383 -0.026342 0.561157 Mulliken atomic charges: 1 1 C -0.279811 2 N -0.299939 3 N -0.588471 4 H 0.152325 5 H 0.124686 6 H 0.144064 7 H 0.302941 8 H 0.302940 9 C -0.279809 10 H 0.124687 11 H 0.144064 12 H 0.152324 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.141264 2 N -0.299939 3 N 0.017409 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.141265 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.327080 2 N -0.376671 3 N -0.231194 4 H -0.014482 5 H -0.075586 6 H -0.035765 7 H 0.102685 8 H 0.102685 9 C 0.327080 10 H -0.075586 11 H -0.035764 12 H -0.014483 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.201247 2 N -0.376671 3 N -0.025823 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.201247 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 305.9924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0651 Z= -0.7536 Tot= 0.7564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9601 YY= -23.4520 ZZ= -29.8493 XY= 0.0001 XZ= 0.0000 YZ= -2.2466 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7937 YY= 2.3018 ZZ= -4.0955 XY= 0.0001 XZ= 0.0000 YZ= -2.2466 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 7.4226 ZZZ= -0.1099 XYY= 0.0001 XXY= 3.6282 XXZ= -2.0706 XZZ= 0.0000 YZZ= -0.6930 YYZ= -5.7592 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0899 YYYY= -149.8497 ZZZZ= -53.3541 XXXY= 0.0002 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= -4.8647 ZZZX= 0.0000 ZZZY= -2.4276 XXYY= -53.9730 XXZZ= -39.7699 YYZZ= -39.0555 XXYZ= -1.0780 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 1.383304292643D+02 E-N=-7.190934469514D+02 KE= 1.886678551425D+02 Exact polarizability: 41.037 0.000 41.342 0.000 -1.282 30.453 Approx polarizability: 51.359 0.000 53.744 0.000 -1.094 42.843 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068662 0.000079641 -0.000764822 2 7 -0.000000499 -0.000190917 0.001053598 3 7 0.000000118 0.000048444 0.000362092 4 1 0.000030956 0.000126170 -0.000053285 5 1 -0.000054004 0.000011437 0.000414658 6 1 -0.000081950 -0.000106919 -0.000028524 7 1 0.000155881 -0.000039205 -0.000275697 8 1 -0.000155921 -0.000039179 -0.000275813 9 6 0.000069155 0.000079952 -0.000765160 10 1 0.000053976 0.000011367 0.000414760 11 1 0.000081914 -0.000106948 -0.000028586 12 1 -0.000030964 0.000126156 -0.000053220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053598 RMS 0.000293627 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3304292643 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 138.3304292643 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. Keep R1 integrals in memory in canonical form, NReq= 5071269. SCF Done: E(RB+HF-LYP) = -190.477308083 A.U. after 9 cycles Convg = 0.6405D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712638. 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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 37.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34465 -14.33681 -10.19693 -10.19692 -0.95700 Alpha occ. eigenvalues -- -0.79434 -0.70165 -0.60037 -0.49042 -0.47558 Alpha occ. eigenvalues -- -0.44699 -0.40323 -0.38089 -0.36875 -0.35980 Alpha occ. eigenvalues -- -0.30809 -0.18900 Alpha virt. eigenvalues -- 0.07488 0.12414 0.13306 0.14152 0.16161 Alpha virt. eigenvalues -- 0.16552 0.18116 0.19859 0.21816 0.22392 Alpha virt. eigenvalues -- 0.25508 0.52705 0.53532 0.56779 0.57326 Alpha virt. eigenvalues -- 0.59490 0.68402 0.74176 0.76809 0.80345 Alpha virt. eigenvalues -- 0.81967 0.82315 0.88198 0.88697 0.90476 Alpha virt. eigenvalues -- 0.92754 0.93861 0.93957 0.97669 0.99462 Alpha virt. eigenvalues -- 0.99485 1.12055 1.29793 1.34451 1.41886 Alpha virt. eigenvalues -- 1.49345 1.49986 1.77816 1.83506 1.90483 Alpha virt. eigenvalues -- 1.90601 1.99154 1.99990 2.09883 2.15383 Alpha virt. eigenvalues -- 2.16759 2.21677 2.24105 2.25206 2.41089 Alpha virt. eigenvalues -- 2.49913 2.55305 2.58531 2.77953 2.79943 Alpha virt. eigenvalues -- 3.74503 4.04150 4.26431 4.30698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003313 0.311513 -0.069751 0.374107 0.346265 0.378328 2 N 0.311513 6.818433 0.181424 -0.034229 -0.044475 -0.040035 3 N -0.069751 0.181424 6.940514 0.005553 0.007594 -0.004051 4 H 0.374107 -0.034229 0.005553 0.570276 -0.033132 -0.027788 5 H 0.346265 -0.044475 0.007594 -0.033132 0.620814 -0.042880 6 H 0.378328 -0.040035 -0.004051 -0.027788 -0.042880 0.586571 7 H 0.007480 -0.036319 0.287706 -0.000385 -0.000259 0.000056 8 H -0.004565 -0.036318 0.287706 -0.000305 -0.001541 0.006342 9 C -0.058263 0.311513 -0.069752 -0.003704 -0.010445 0.006539 10 H -0.010445 -0.044475 0.007594 -0.000504 0.015678 -0.000463 11 H 0.006539 -0.040035 -0.004051 0.000028 -0.000463 -0.000239 12 H -0.003704 -0.034229 0.005553 0.004262 -0.000504 0.000028 7 8 9 10 11 12 1 C 0.007480 -0.004565 -0.058263 -0.010445 0.006539 -0.003704 2 N -0.036319 -0.036318 0.311513 -0.044475 -0.040035 -0.034229 3 N 0.287706 0.287706 -0.069752 0.007594 -0.004051 0.005553 4 H -0.000385 -0.000305 -0.003704 -0.000504 0.000028 0.004262 5 H -0.000259 -0.001541 -0.010445 0.015678 -0.000463 -0.000504 6 H 0.000056 0.006342 0.006539 -0.000463 -0.000239 0.000028 7 H 0.473323 -0.029992 -0.004564 -0.001541 0.006342 -0.000305 8 H -0.029992 0.473323 0.007480 -0.000259 0.000056 -0.000385 9 C -0.004564 0.007480 5.003313 0.346265 0.378328 0.374106 10 H -0.001541 -0.000259 0.346265 0.620812 -0.042879 -0.033132 11 H 0.006342 0.000056 0.378328 -0.042879 0.586570 -0.027788 12 H -0.000305 -0.000385 0.374106 -0.033132 -0.027788 0.570277 Mulliken atomic charges: 1 1 C -0.280816 2 N -0.312769 3 N -0.576040 4 H 0.145822 5 H 0.143348 6 H 0.137592 7 H 0.298458 8 H 0.298458 9 C -0.280814 10 H 0.143348 11 H 0.137592 12 H 0.145822 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.145946 2 N -0.312769 3 N 0.020876 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.145947 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.324222 2 N -0.383664 3 N -0.218485 4 H -0.019599 5 H -0.059776 6 H -0.041009 7 H 0.097236 8 H 0.097237 9 C 0.324222 10 H -0.059775 11 H -0.041008 12 H -0.019600 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.203838 2 N -0.383664 3 N -0.024012 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.203838 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 305.9884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0533 Z= -0.4625 Tot= 0.4656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0290 YY= -23.5358 ZZ= -29.6912 XY= 0.0001 XZ= 0.0000 YZ= -2.3393 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7230 YY= 2.2162 ZZ= -3.9392 XY= 0.0001 XZ= 0.0000 YZ= -2.3393 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 7.4863 ZZZ= 0.5816 XYY= 0.0001 XXY= 3.5609 XXZ= -1.5495 XZZ= 0.0000 YZZ= -0.8115 YYZ= -5.3933 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.8159 YYYY= -150.5805 ZZZZ= -52.5729 XXXY= 0.0002 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= -4.9839 ZZZX= 0.0000 ZZZY= -2.7538 XXYY= -54.1789 XXZZ= -39.4815 YYZZ= -38.9404 XXYZ= -1.3476 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 1.383304292643D+02 E-N=-7.191063308760D+02 KE= 1.886710974295D+02 Exact polarizability: 41.044 0.000 41.438 0.000 -1.184 30.144 Approx polarizability: 51.355 0.000 53.839 0.000 -0.938 42.339 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183904 -0.000052415 0.000729436 2 7 -0.000000493 0.000217296 -0.001042795 3 7 0.000000126 -0.000081295 -0.000366093 4 1 -0.000038181 -0.000104510 0.000051538 5 1 0.000038967 -0.000013768 -0.000393344 6 1 0.000096705 0.000083213 0.000036965 7 1 -0.000150143 0.000019369 0.000280007 8 1 0.000150093 0.000019379 0.000279925 9 6 -0.000183414 -0.000052093 0.000729094 10 1 -0.000038999 -0.000013830 -0.000393237 11 1 -0.000096731 0.000083185 0.000036908 12 1 0.000038167 -0.000104529 0.000051596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042795 RMS 0.000288317 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= 2.0530271517D-04 Isotropic polarizability= 37.58 Bohr**3. 1 2 3 1 0.410402D+02 2 0.208333D-04 0.413898D+02 3 0.469866D-04 -0.123243D+01 0.302972D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 4.8774594153D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 26 D= 5.0511909359D-04 Max difference in off-diagonal hyperpolarizabilities= 6.3551992782D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.236591D-02 K= 2 block: 1 2 1 0.146534D+02 2 -0.110492D-02 -0.331467D+02 K= 3 block: 1 2 3 1 -0.192995D+01 2 0.125526D-03 -0.253995D+02 3 -0.365418D-03 -0.260190D+02 0.819097D+02 Full mass-weighted force constant matrix: Low frequencies --- -4.9437 -0.0012 -0.0008 0.0002 8.6558 13.0678 Low frequencies --- 193.0808 281.4565 289.2843 Diagonal vibrational polarizability: 35.7275628 1.8909767 4.4940413 Diagonal vibrational hyperpolarizability: -0.0085456 0.5083798 -28.3840731 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 -- 193.0784 281.4560 289.2816 Red. masses -- 1.0587 1.0415 1.0948 Frc consts -- 0.0233 0.0486 0.0540 IR Inten -- 42.1178 12.0427 0.0818 Raman Activ -- 1.5399 0.2793 0.5670 Depolar (P) -- 0.7500 0.7500 0.7048 Depolar (U) -- 0.8571 0.8571 0.8268 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.01 0.03 -0.03 -0.01 0.03 2 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 7 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.03 -0.05 4 1 0.07 0.04 -0.13 -0.17 -0.11 0.36 0.16 0.11 -0.28 5 1 -0.09 -0.16 0.01 0.13 0.36 0.03 -0.25 -0.35 0.03 6 1 0.00 0.08 0.16 0.01 -0.21 -0.25 0.00 0.20 0.38 7 1 -0.33 -0.19 0.51 -0.15 -0.08 0.22 0.00 0.00 -0.08 8 1 -0.33 0.19 -0.51 -0.15 0.08 -0.22 0.00 0.00 -0.08 9 6 0.00 0.02 -0.01 0.00 -0.01 -0.03 0.03 -0.01 0.03 10 1 -0.09 0.16 -0.01 0.13 -0.36 -0.03 0.25 -0.35 0.03 11 1 0.00 -0.08 -0.16 0.01 0.21 0.25 0.00 0.20 0.38 12 1 0.07 -0.04 0.13 -0.17 0.11 -0.36 -0.16 0.11 -0.28 4 5 6 A A A Frequencies -- 416.8492 439.6310 442.2343 Red. masses -- 2.1305 2.6424 2.6275 Frc consts -- 0.2181 0.3009 0.3028 IR Inten -- 4.8557 0.9165 16.7700 Raman Activ -- 0.6618 0.5759 1.3514 Depolar (P) -- 0.4746 0.7500 0.5058 Depolar (U) -- 0.6437 0.8571 0.6718 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.06 -0.03 -0.08 0.16 0.02 -0.02 -0.11 -0.04 2 7 0.00 -0.10 0.15 -0.13 0.00 0.00 0.00 0.07 0.22 3 7 0.00 -0.04 -0.03 0.24 0.00 0.00 0.00 0.21 -0.06 4 1 0.36 0.12 -0.17 0.16 0.15 0.06 -0.30 -0.06 -0.18 5 1 0.36 -0.06 -0.04 -0.12 0.24 0.03 0.24 -0.31 -0.05 6 1 -0.03 0.33 -0.11 -0.16 0.33 0.06 0.01 -0.25 -0.17 7 1 0.00 -0.10 -0.10 0.30 0.25 0.15 0.01 0.07 -0.22 8 1 0.00 -0.10 -0.10 0.30 -0.25 -0.15 -0.01 0.07 -0.22 9 6 -0.16 0.06 -0.03 -0.08 -0.16 -0.02 0.02 -0.11 -0.04 10 1 -0.36 -0.06 -0.04 -0.12 -0.24 -0.03 -0.24 -0.31 -0.05 11 1 0.03 0.33 -0.11 -0.16 -0.33 -0.06 -0.01 -0.25 -0.17 12 1 -0.36 0.12 -0.17 0.16 -0.15 -0.06 0.30 -0.06 -0.18 7 8 9 A A A Frequencies -- 820.7075 996.7643 1052.9021 Red. masses -- 4.7033 3.0697 1.7768 Frc consts -- 1.8665 1.7969 1.1606 IR Inten -- 12.5868 15.6278 15.4988 Raman Activ -- 13.2047 10.0202 3.9523 Depolar (P) -- 0.2117 0.7466 0.7500 Depolar (U) -- 0.3494 0.8549 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.14 0.04 0.17 -0.01 0.06 -0.05 0.14 -0.04 2 7 0.00 -0.07 -0.24 0.00 0.24 -0.03 0.14 0.00 0.00 3 7 0.00 0.30 0.12 0.00 -0.17 -0.13 0.02 0.00 0.00 4 1 0.36 -0.19 0.17 -0.23 0.05 -0.09 -0.49 0.17 -0.14 5 1 0.04 0.00 0.03 0.12 -0.20 0.05 -0.19 -0.10 -0.03 6 1 0.24 -0.11 0.12 0.36 -0.29 0.12 0.23 -0.25 0.08 7 1 0.01 0.25 0.02 -0.04 0.07 0.25 -0.01 -0.08 -0.03 8 1 -0.01 0.25 0.02 0.04 0.07 0.25 -0.01 0.08 0.03 9 6 -0.22 -0.14 0.04 -0.17 -0.01 0.06 -0.05 -0.14 0.04 10 1 -0.04 0.00 0.03 -0.12 -0.20 0.05 -0.19 0.10 0.03 11 1 -0.24 -0.11 0.12 -0.36 -0.29 0.12 0.23 0.25 -0.08 12 1 -0.36 -0.19 0.17 0.23 0.05 -0.09 -0.49 -0.17 0.14 10 11 12 A A A Frequencies -- 1121.5260 1147.0285 1158.4939 Red. masses -- 1.2441 1.6048 1.2387 Frc consts -- 0.9220 1.2440 0.9795 IR Inten -- 0.7837 10.4745 57.6626 Raman Activ -- 5.0826 2.7663 2.1704 Depolar (P) -- 0.7500 0.7500 0.7079 Depolar (U) -- 0.8571 0.8571 0.8290 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.10 -0.11 -0.01 0.01 0.04 0.01 -0.05 2 7 -0.02 0.00 0.00 0.15 0.00 0.00 0.00 0.05 0.04 3 7 -0.01 0.00 0.00 0.04 0.00 0.00 0.00 -0.02 0.08 4 1 -0.19 0.14 -0.22 0.15 0.02 -0.06 -0.02 -0.05 0.12 5 1 0.44 -0.28 0.07 0.19 0.06 0.00 -0.23 0.08 -0.03 6 1 -0.11 -0.02 -0.23 -0.32 0.24 -0.18 0.20 -0.10 0.17 7 1 0.03 0.18 0.10 -0.07 -0.41 -0.22 0.12 -0.29 -0.49 8 1 0.03 -0.18 -0.10 -0.07 0.41 0.22 -0.12 -0.29 -0.49 9 6 0.01 -0.02 -0.10 -0.11 0.01 -0.01 -0.04 0.01 -0.05 10 1 0.44 0.28 -0.07 0.19 -0.06 0.00 0.23 0.08 -0.03 11 1 -0.11 0.02 0.23 -0.32 -0.24 0.18 -0.20 -0.10 0.17 12 1 -0.19 -0.14 0.22 0.15 -0.02 0.06 0.02 -0.05 0.12 13 14 15 A A A Frequencies -- 1224.8335 1274.5079 1420.5610 Red. masses -- 1.5646 1.8952 1.5674 Frc consts -- 1.3830 1.8138 1.8636 IR Inten -- 8.5918 1.4145 4.8656 Raman Activ -- 3.4301 1.8224 3.5573 Depolar (P) -- 0.2985 0.7496 0.7500 Depolar (U) -- 0.4598 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.09 -0.04 -0.11 0.04 -0.06 -0.03 -0.03 2 7 0.00 0.05 0.13 0.00 0.20 -0.04 0.17 0.00 0.00 3 7 0.00 0.00 -0.08 0.00 -0.04 0.02 -0.09 0.00 0.00 4 1 0.27 -0.17 0.24 0.35 -0.07 -0.02 0.11 0.00 -0.08 5 1 -0.28 0.26 -0.05 0.28 0.15 0.03 0.03 0.23 -0.02 6 1 0.05 0.08 0.21 -0.30 0.25 -0.11 -0.06 0.06 0.05 7 1 -0.09 0.15 0.29 0.06 -0.12 -0.22 0.07 0.55 0.30 8 1 0.09 0.15 0.29 -0.06 -0.12 -0.22 0.07 -0.55 -0.30 9 6 0.00 -0.06 -0.09 0.04 -0.11 0.04 -0.06 0.03 0.03 10 1 0.28 0.26 -0.05 -0.28 0.15 0.03 0.03 -0.23 0.02 11 1 -0.05 0.08 0.21 0.30 0.25 -0.11 -0.06 -0.06 -0.05 12 1 -0.27 -0.17 0.24 -0.35 -0.07 -0.02 0.11 0.00 0.08 16 17 18 A A A Frequencies -- 1456.3898 1485.8201 1506.2024 Red. masses -- 1.1790 1.1884 1.0518 Frc consts -- 1.4734 1.5457 1.4059 IR Inten -- 2.1969 0.5823 9.3195 Raman Activ -- 10.4465 4.5245 15.9895 Depolar (P) -- 0.7500 0.5812 0.7500 Depolar (U) -- 0.8571 0.7351 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 0.03 -0.07 0.05 -0.02 0.02 0.00 -0.04 2 7 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 -0.35 0.08 -0.27 0.37 -0.06 0.26 -0.32 -0.15 0.36 5 1 -0.31 0.27 0.04 0.28 -0.30 -0.04 0.12 -0.21 -0.03 6 1 -0.19 0.25 -0.15 0.17 -0.27 0.09 -0.12 0.37 0.18 7 1 0.00 -0.01 -0.02 -0.02 -0.03 0.02 0.01 0.05 0.03 8 1 0.00 0.01 0.02 0.02 -0.03 0.02 0.01 -0.05 -0.03 9 6 0.07 0.05 -0.03 0.07 0.05 -0.02 0.02 0.00 0.04 10 1 -0.31 -0.27 -0.04 -0.28 -0.30 -0.04 0.12 0.21 0.03 11 1 -0.19 -0.25 0.15 -0.17 -0.27 0.09 -0.12 -0.37 -0.18 12 1 -0.35 -0.08 0.27 -0.37 -0.06 0.26 -0.32 0.15 -0.36 19 20 21 A A A Frequencies -- 1516.5427 1526.8815 1542.8155 Red. masses -- 1.0436 1.0549 1.0559 Frc consts -- 1.4141 1.4490 1.4808 IR Inten -- 5.6715 0.0677 9.8822 Raman Activ -- 26.2574 21.7322 9.0586 Depolar (P) -- 0.7485 0.7500 0.7128 Depolar (U) -- 0.8562 0.8571 0.8324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 -0.01 -0.03 -0.01 0.03 0.02 0.02 2 7 0.00 -0.01 0.02 -0.04 0.00 0.00 0.00 0.03 0.01 3 7 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.27 0.16 -0.39 -0.14 0.05 -0.19 0.19 -0.02 0.10 5 1 -0.07 0.30 0.02 0.36 0.33 -0.01 -0.39 -0.26 0.03 6 1 0.15 -0.35 -0.08 0.14 0.03 0.41 -0.13 -0.08 -0.45 7 1 -0.03 -0.04 0.02 -0.01 -0.09 -0.06 0.00 -0.01 0.00 8 1 0.03 -0.04 0.02 -0.01 0.09 0.06 0.00 -0.01 0.00 9 6 0.02 0.00 0.03 -0.01 0.03 0.01 -0.03 0.02 0.02 10 1 0.07 0.30 0.02 0.36 -0.33 0.00 0.39 -0.26 0.03 11 1 -0.15 -0.35 -0.08 0.14 -0.03 -0.41 0.13 -0.08 -0.45 12 1 -0.27 0.16 -0.39 -0.14 -0.05 0.19 -0.19 -0.02 0.10 22 23 24 A A A Frequencies -- 1696.2300 2975.3669 2984.1994 Red. masses -- 1.0680 1.0523 1.0535 Frc consts -- 1.8105 5.4886 5.5279 IR Inten -- 33.8637 45.4731 91.8446 Raman Activ -- 9.4268 12.1342 191.4766 Depolar (P) -- 0.6584 0.7500 0.0868 Depolar (U) -- 0.7940 0.8571 0.1598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.01 -0.04 -0.01 0.01 -0.04 2 7 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.04 0.01 -0.01 0.00 -0.15 -0.07 0.00 -0.14 -0.06 5 1 0.00 0.01 0.00 0.02 -0.01 0.66 0.03 -0.02 0.67 6 1 0.01 -0.04 0.00 0.14 0.08 -0.07 0.13 0.08 -0.07 7 1 0.41 0.54 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.41 0.54 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.00 -0.01 -0.01 0.04 0.01 0.01 -0.04 10 1 0.00 0.01 0.00 0.02 0.01 -0.66 -0.03 -0.02 0.67 11 1 -0.01 -0.04 0.00 0.14 -0.08 0.07 -0.13 0.08 -0.07 12 1 -0.04 0.01 -0.01 0.00 0.15 0.07 0.00 -0.14 -0.06 25 26 27 A A A Frequencies -- 3076.2524 3078.8690 3123.0584 Red. masses -- 1.0831 1.0830 1.1015 Frc consts -- 6.0391 6.0485 6.3300 IR Inten -- 45.0445 37.9014 7.5195 Raman Activ -- 46.1163 116.7863 17.9547 Depolar (P) -- 0.7500 0.2233 0.7500 Depolar (U) -- 0.8571 0.3651 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.04 0.00 -0.04 -0.02 -0.06 -0.02 2 7 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 -0.01 -0.26 -0.09 0.01 0.24 0.08 0.00 0.59 0.23 5 1 -0.01 0.00 -0.21 0.02 0.00 0.19 0.00 -0.01 0.07 6 1 0.49 0.30 -0.21 -0.50 -0.30 0.21 0.25 0.14 -0.11 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 -0.04 -0.04 0.00 -0.04 -0.02 0.06 0.02 10 1 -0.01 0.00 0.21 -0.02 0.00 0.19 0.00 0.01 -0.07 11 1 0.49 -0.30 0.21 0.50 -0.30 0.21 0.25 -0.14 0.11 12 1 -0.01 0.26 0.09 -0.01 0.25 0.08 0.00 -0.59 -0.23 28 29 30 A A A Frequencies -- 3129.1735 3391.0230 3480.7541 Red. masses -- 1.0997 1.0507 1.0914 Frc consts -- 6.3446 7.1185 7.7905 IR Inten -- 50.3755 5.8203 2.9166 Raman Activ -- 112.4220 117.0830 74.2812 Depolar (P) -- 0.6581 0.1159 0.7500 Depolar (U) -- 0.7938 0.2078 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 7 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 0.04 -0.04 -0.08 0.00 0.00 4 1 0.00 0.60 0.23 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.22 0.13 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.58 -0.31 0.26 0.55 -0.32 0.30 8 1 0.00 0.00 0.00 -0.58 -0.31 0.26 0.55 0.32 -0.30 9 6 0.02 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.22 0.13 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.60 0.23 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 60.06875 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 200.40831 203.33835 358.47656 X 1.00000 0.00000 0.00000 Y 0.00000 0.99954 -0.03021 Z 0.00000 0.03021 0.99954 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.43219 0.42596 0.24162 Rotational constants (GHZ): 9.00532 8.87556 5.03447 Zero-point vibrational energy 288595.7 (Joules/Mol) 68.97603 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 277.80 404.95 416.21 599.75 632.53 (Kelvin) 636.28 1180.81 1434.12 1514.89 1613.62 1650.32 1666.81 1762.26 1833.73 2043.87 2095.42 2137.76 2167.09 2181.96 2196.84 2219.76 2440.49 4280.88 4293.59 4426.04 4429.80 4493.38 4502.18 4878.92 5008.02 Zero-point correction= 0.109920 (Hartree/Particle) Thermal correction to Energy= 0.115308 Thermal correction to Enthalpy= 0.116252 Thermal correction to Gibbs Free Energy= 0.082602 Sum of electronic and zero-point Energies= -190.367786 Sum of electronic and thermal Energies= -190.362398 Sum of electronic and thermal Enthalpies= -190.361454 Sum of electronic and thermal Free Energies= -190.395104 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.357 18.396 70.822 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.199 Rotational 0.889 2.981 24.194 Vibrational 70.579 12.435 8.429 Vibration 1 0.635 1.849 2.198 Vibration 2 0.681 1.708 1.525 Vibration 3 0.686 1.694 1.478 Vibration 4 0.780 1.434 0.903 Vibration 5 0.800 1.384 0.828 Vibration 6 0.802 1.378 0.820 Q Log10(Q) Ln(Q) Total Bot 0.101357D-37 -37.994147 -87.484755 Total V=0 0.367769D+13 12.565575 28.933306 Vib (Bot) 0.128021D-49 -49.892719 -114.882231 Vib (Bot) 1 0.103541D+01 0.015111 0.034794 Vib (Bot) 2 0.682571D+00 -0.165852 -0.381888 Vib (Bot) 3 0.661321D+00 -0.179587 -0.413515 Vib (Bot) 4 0.422242D+00 -0.374438 -0.862176 Vib (Bot) 5 0.393334D+00 -0.405238 -0.933096 Vib (Bot) 6 0.390208D+00 -0.408704 -0.941076 Vib (V=0) 0.464518D+01 0.667003 1.535831 Vib (V=0) 1 0.164981D+01 0.217434 0.500661 Vib (V=0) 2 0.134611D+01 0.129081 0.297220 Vib (V=0) 3 0.132906D+01 0.123546 0.284474 Vib (V=0) 4 0.115444D+01 0.062370 0.143613 Vib (V=0) 5 0.113617D+01 0.055443 0.127663 Vib (V=0) 6 0.113424D+01 0.054706 0.125964 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182990D+08 7.262428 16.722359 Rotational 0.432658D+05 4.636144 10.675117 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040354 0.000021573 0.000041543 2 7 0.000004644 0.000015092 -0.000001373 3 7 -0.000005307 -0.000016346 0.000000231 4 1 0.000008136 0.000009522 0.000001459 5 1 0.000008012 -0.000004800 -0.000001767 6 1 -0.000013311 -0.000005375 -0.000005919 7 1 -0.000009348 -0.000005025 -0.000005506 8 1 -0.000003546 -0.000006930 -0.000009019 9 6 0.000057544 -0.000010015 -0.000019058 10 1 -0.000006304 -0.000000177 0.000007028 11 1 -0.000002751 -0.000008852 -0.000012473 12 1 0.000002585 0.000011332 0.000004854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057544 RMS 0.000016164 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000040( 1) 0.000022( 13) 0.000042( 25) 2 N 0.000005( 2) 0.000015( 14) -0.000001( 26) 3 N -0.000005( 3) -0.000016( 15) 0.000000( 27) 4 H 0.000008( 4) 0.000010( 16) 0.000001( 28) 5 H 0.000008( 5) -0.000005( 17) -0.000002( 29) 6 H -0.000013( 6) -0.000005( 18) -0.000006( 30) 7 H -0.000009( 7) -0.000005( 19) -0.000006( 31) 8 H -0.000004( 8) -0.000007( 20) -0.000009( 32) 9 C 0.000058( 9) -0.000010( 21) -0.000019( 33) 10 H -0.000006( 10) 0.000000( 22) 0.000007( 34) 11 H -0.000003( 11) -0.000009( 23) -0.000012( 35) 12 H 0.000003( 12) 0.000011( 24) 0.000005( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000057544 RMS 0.000016164 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 --- 0.00165 0.00324 0.00379 0.01390 0.01861 Eigenvalues --- 0.02104 0.06419 0.06539 0.06947 0.07933 Eigenvalues --- 0.08682 0.10357 0.11408 0.11861 0.11934 Eigenvalues --- 0.12786 0.18725 0.19099 0.22289 0.33415 Eigenvalues --- 0.39852 0.48050 0.65788 0.71296 0.74252 Eigenvalues --- 0.75894 0.78456 0.78458 0.87454 0.99037 Angle between quadratic step and forces= 52.86 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000007 0.000007 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.49651 -0.00004 0.00000 -0.00011 -0.00011 -2.49662 Y1 -0.35679 0.00002 0.00000 0.00009 0.00008 -0.35670 Z1 0.61775 0.00004 0.00000 0.00014 0.00015 0.61789 X2 0.26073 0.00000 0.00000 0.00000 0.00000 0.26073 Y2 -0.39681 0.00002 0.00000 -0.00003 -0.00004 -0.39684 Z2 0.62355 0.00000 0.00000 0.00002 0.00003 0.62358 X3 1.08966 -0.00001 0.00000 -0.00008 -0.00008 1.08958 Y3 2.26829 -0.00002 0.00000 -0.00010 -0.00011 2.26818 Z3 0.56681 0.00000 0.00000 -0.00005 -0.00005 0.56676 X4 -3.18924 0.00001 0.00000 -0.00008 -0.00008 -3.18932 Y4 -2.30462 0.00001 0.00000 0.00012 0.00011 -2.30451 Z4 0.55738 0.00000 0.00000 0.00008 0.00009 0.55746 X5 -3.28763 0.00001 0.00000 0.00007 0.00007 -3.28756 Y5 0.70952 0.00000 0.00000 0.00007 0.00006 0.70957 Z5 -0.99225 0.00000 0.00000 0.00005 0.00006 -0.99218 X6 -3.18023 -0.00001 0.00000 -0.00023 -0.00023 -3.18046 Y6 0.50661 -0.00001 0.00000 0.00006 0.00005 0.50666 Z6 2.37345 -0.00001 0.00000 0.00008 0.00009 2.37354 X7 3.01454 -0.00001 0.00000 -0.00009 -0.00009 3.01445 Y7 2.15858 -0.00001 0.00000 -0.00009 -0.00009 2.15849 Z7 0.74022 -0.00001 0.00000 -0.00014 -0.00013 0.74008 X8 0.53701 0.00000 0.00000 -0.00007 -0.00008 0.53693 Y8 2.96212 -0.00001 0.00000 -0.00010 -0.00011 2.96201 Z8 2.28741 -0.00001 0.00000 -0.00008 -0.00007 2.28734 X9 1.20408 0.00006 0.00000 0.00020 0.00020 1.20428 Y9 -1.55698 -0.00001 0.00000 0.00000 0.00000 -1.55699 Z9 -1.69336 -0.00002 0.00000 -0.00004 -0.00004 -1.69340 X10 0.58880 -0.00001 0.00000 0.00007 0.00007 0.58887 Y10 -0.54773 0.00000 0.00000 0.00009 0.00008 -0.54765 Z10 -3.41318 0.00001 0.00000 0.00007 0.00008 -3.41310 X11 3.27611 0.00000 0.00000 0.00018 0.00018 3.27629 Y11 -1.58733 -0.00001 0.00000 -0.00008 -0.00008 -1.58741 Z11 -1.65869 -0.00001 0.00000 -0.00015 -0.00014 -1.65883 X12 0.54253 0.00000 0.00000 0.00014 0.00014 0.54267 Y12 -3.51493 0.00001 0.00000 0.00006 0.00005 -3.51488 Z12 -1.77318 0.00000 0.00000 -0.00007 -0.00006 -1.77324 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000226 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-1.760736D-08 Optimization completed. -- Stationary point found. 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ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 26 minutes 9.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 01:56:44 2010.