Entering Gaussian System, Link 0=g03 Input=a0012.gjf Output=a0012.log Initial command: l1.exe .\gxx.inp a0012.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3924. 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 16-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; ------------- Acrylonitrile ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.43972 0.8022 0. H 2.524 0.75429 0.00001 H 0.98214 1.78653 0. C 0.70674 -0.31791 0. H 1.17623 -1.29875 0. C -0.7244 -0.31046 0. N -1.88782 -0.32644 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439717 0.802203 0.000004 2 1 0 2.524002 0.754289 0.000008 3 1 0 0.982138 1.786529 0.000002 4 6 0 0.706739 -0.317915 0.000002 5 1 0 1.176226 -1.298750 0.000005 6 6 0 -0.724397 -0.310456 -0.000002 7 7 0 -1.887817 -0.326437 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085344 0.000000 3 H 1.085485 1.855496 0.000000 4 C 1.338626 2.109993 2.122388 0.000000 5 H 2.117412 2.455905 3.091379 1.087408 0.000000 6 C 2.433392 3.418447 2.703629 1.431155 2.142217 7 N 3.513731 4.542259 3.563884 2.594569 3.214616 6 7 6 C 0.000000 7 N 1.163530 0.000000 Stoichiometry C3H3N Framework group C1[X(C3H3N)] Deg. of freedom 15 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 -1.608635 -0.358616 0.000004 2 1 0 -2.634298 -0.003669 0.000008 3 1 0 -1.450566 -1.432530 0.000002 4 6 0 -0.586823 0.506150 0.000002 5 1 0 -0.757303 1.580112 0.000005 6 6 0 0.782834 0.091128 -0.000002 7 7 0 1.902559 -0.225127 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 50.5239488 4.9309850 4.4925278 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -3.039880468739 -0.677685749905 0.000006682989 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 -3.039880468739 -0.677685749905 0.000006682989 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 -3.039880468739 -0.677685749905 0.000006682989 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.039880468739 -0.677685749905 0.000006682989 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -4.978102069287 -0.006933335191 0.000014928054 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -4.978102069287 -0.006933335191 0.000014928054 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -2.741171636198 -2.707088833486 0.000003652436 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -2.741171636198 -2.707088833486 0.000003652436 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -1.108935124612 0.956484956421 0.000003165831 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 C4 Shell 10 SP 3 bf 21 - 24 -1.108935124612 0.956484956421 0.000003165831 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 C4 Shell 11 SP 1 bf 25 - 28 -1.108935124612 0.956484956421 0.000003165831 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -1.108935124612 0.956484956421 0.000003165831 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -1.431095430815 2.985978433584 0.000008647927 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -1.431095430815 2.985978433584 0.000008647927 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 1.479341927284 0.172207333660 -0.000004003034 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 C6 Shell 16 SP 3 bf 38 - 41 1.479341927284 0.172207333660 -0.000004003034 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 C6 Shell 17 SP 1 bf 42 - 45 1.479341927284 0.172207333660 -0.000004003034 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 1.479341927284 0.172207333660 -0.000004003034 0.8000000000D+00 0.1000000000D+01 Atom N7 Shell 19 S 6 bf 52 - 52 3.595315876100 -0.425427929424 -0.000008900448 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 N7 Shell 20 SP 3 bf 53 - 56 3.595315876100 -0.425427929424 -0.000008900448 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 N7 Shell 21 SP 1 bf 57 - 60 3.595315876100 -0.425427929424 -0.000008900448 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N7 Shell 22 D 1 bf 61 - 66 3.595315876100 -0.425427929424 -0.000008900448 0.8000000000D+00 0.1000000000D+01 There are 66 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. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 89.8992909383 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 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) 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) 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= 3111504. 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) = -170.831550667 A.U. after 14 cycles Convg = 0.7205D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 66 NOA= 14 NOB= 14 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 2876375. There are 24 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 11 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.57D-15 Conv= 1.00D-12. Inverted reduced A of dimension 119 with in-core refinement. Isotropic polarizability for W= 0.000000 33.23 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34106 -10.24694 -10.23457 -10.23145 -0.90826 Alpha occ. eigenvalues -- -0.81645 -0.65887 -0.53918 -0.48194 -0.41842 Alpha occ. eigenvalues -- -0.37853 -0.36297 -0.33518 -0.28920 Alpha virt. eigenvalues -- -0.05634 0.02493 0.11260 0.11504 0.11820 Alpha virt. eigenvalues -- 0.14527 0.24524 0.31429 0.32689 0.50122 Alpha virt. eigenvalues -- 0.51842 0.55058 0.58385 0.60900 0.63433 Alpha virt. eigenvalues -- 0.64033 0.67262 0.72510 0.81174 0.82397 Alpha virt. eigenvalues -- 0.84258 0.89424 0.89939 0.95478 1.06908 Alpha virt. eigenvalues -- 1.14603 1.19620 1.33521 1.41724 1.52265 Alpha virt. eigenvalues -- 1.54163 1.55467 1.64605 1.67146 1.92831 Alpha virt. eigenvalues -- 1.93634 1.95881 1.98241 1.99424 2.07605 Alpha virt. eigenvalues -- 2.25294 2.32248 2.48175 2.61866 2.77930 Alpha virt. eigenvalues -- 2.78671 2.99039 3.23522 3.99755 4.06926 Alpha virt. eigenvalues -- 4.18920 4.58582 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.34106 -10.24694 -10.23457 -10.23145 -0.90826 1 1 C 1S 0.00000 0.02679 -0.00292 0.99235 -0.02087 2 2S 0.00004 0.00078 -0.00049 0.04925 0.04303 3 2PX 0.00000 -0.00025 -0.00016 0.00014 0.02109 4 2PY -0.00002 -0.00019 0.00003 0.00015 0.01071 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00006 0.00480 0.00100 -0.01323 0.02125 7 3PX -0.00003 0.00214 0.00084 -0.00080 -0.00238 8 3PY 0.00004 0.00049 0.00096 -0.00087 -0.00425 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00045 0.00008 -0.00928 0.00147 11 4YY -0.00006 -0.00053 0.00017 -0.00933 0.00010 12 4ZZ 0.00001 -0.00037 -0.00017 -0.00978 -0.00154 13 4XY -0.00002 -0.00004 0.00009 0.00017 0.00130 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00001 -0.00001 -0.00003 -0.00031 0.00749 17 2S -0.00003 0.00027 0.00051 0.00218 -0.00345 18 3 H 1S 0.00001 -0.00015 -0.00013 -0.00033 0.01015 19 2S 0.00002 -0.00049 0.00057 0.00208 -0.00098 20 4 C 1S 0.00003 0.99228 -0.01643 -0.02731 -0.04500 21 2S -0.00011 0.04940 -0.00125 -0.00180 0.09112 22 2PX 0.00026 0.00060 -0.00053 0.00029 0.02906 23 2PY -0.00009 -0.00031 0.00025 0.00033 -0.01765 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00104 -0.01573 0.01047 0.00413 -0.04237 26 3PX -0.00023 -0.00127 0.00599 -0.00205 -0.04335 27 3PY 0.00007 0.00227 -0.00130 -0.00114 0.01466 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00052 -0.00900 -0.00085 -0.00013 0.00592 30 4YY 0.00008 -0.00925 -0.00012 -0.00002 -0.00001 31 4ZZ 0.00005 -0.00956 -0.00014 0.00015 -0.00459 32 4XY -0.00016 0.00010 0.00018 -0.00006 -0.00197 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.00002 -0.00033 -0.00025 -0.00005 0.02026 36 2S 0.00006 0.00150 0.00030 -0.00009 -0.00277 37 6 C 1S 0.00004 0.01610 0.99250 0.00240 -0.15974 38 2S 0.00021 0.00063 0.04990 -0.00008 0.29730 39 2PX -0.00065 0.00033 -0.00023 0.00005 0.17024 40 2PY 0.00018 -0.00014 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0.00027 2.05976 38 2S -0.00451 -0.01704 0.35806 39 2PX -0.00400 0.00000 0.00000 0.44547 40 2PY -0.00257 0.00000 0.00000 0.00000 0.35432 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.01302 -0.02257 0.18368 0.00000 0.00000 43 3PX -0.00304 0.00000 0.00000 -0.05545 0.00000 44 3PY -0.00653 0.00000 0.00000 0.00000 0.09402 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XX -0.00041 -0.00135 0.00012 0.00000 0.00000 47 4YY 0.00051 -0.00095 -0.01158 0.00000 0.00000 48 4ZZ 0.00005 -0.00090 -0.01280 0.00000 0.00000 49 4XY 0.00033 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 N 1S 0.00000 0.00000 -0.00105 -0.00428 -0.00034 53 2S 0.00003 -0.00086 0.01325 0.04239 0.00325 54 2PX 0.00019 -0.00590 0.06883 0.08933 0.02383 55 2PY -0.00019 -0.00046 0.00544 0.02428 0.03386 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00007 -0.00468 0.01380 0.04789 0.00475 58 3PX 0.00128 -0.01128 0.07582 0.02025 0.01326 59 3PY -0.00151 -0.00086 0.00587 0.01318 0.05004 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00002 -0.00106 0.00840 0.00644 0.00353 62 4YY -0.00001 0.00006 -0.00121 -0.00201 0.00032 63 4ZZ 0.00000 0.00002 -0.00142 -0.00297 -0.00025 64 4XY -0.00002 -0.00026 0.00121 0.00311 0.00406 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PZ 0.34741 42 3S 0.00000 0.17959 43 3PX 0.00000 0.00000 0.10702 44 3PY 0.00000 0.00000 0.00000 0.10424 45 3PZ 0.10768 0.00000 0.00000 0.00000 0.10324 46 4XX 0.00000 -0.00183 0.00000 0.00000 0.00000 47 4YY 0.00000 -0.00500 0.00000 0.00000 0.00000 48 4ZZ 0.00000 -0.00528 0.00000 0.00000 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 N 1S 0.00000 0.00147 0.00218 0.00018 0.00000 53 2S 0.00000 -0.02183 -0.01992 -0.00174 0.00000 54 2PX 0.00000 0.02952 -0.01177 -0.00003 0.00000 55 2PY 0.00000 0.00141 0.00123 0.04139 0.00000 56 2PZ 0.05114 0.00000 0.00000 0.00000 0.04430 57 3S 0.00000 -0.06799 -0.03085 -0.00149 0.00000 58 3PX 0.00000 0.04583 0.01163 0.00019 0.00000 59 3PY 0.00000 0.00204 0.00115 0.06942 0.00000 60 3PZ 0.06310 0.00000 0.00000 0.00000 0.07142 61 4XX 0.00000 0.00628 -0.00605 0.00044 0.00000 62 4YY 0.00000 -0.00046 0.00391 -0.00040 0.00000 63 4ZZ 0.00000 -0.00066 0.00342 0.00027 0.00000 64 4XY 0.00000 0.00018 -0.00002 0.00224 0.00000 65 4XZ 0.00727 0.00000 0.00000 0.00000 0.00246 66 4YZ 0.00058 0.00000 0.00000 0.00000 0.00020 46 47 48 49 50 46 4XX 0.00196 47 4YY -0.00010 0.00130 48 4ZZ -0.00004 0.00036 0.00121 49 4XY 0.00000 0.00000 0.00000 0.00142 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00166 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 N 1S -0.00098 0.00003 0.00001 -0.00023 0.00000 53 2S 0.00670 -0.00094 -0.00100 0.00129 0.00000 54 2PX -0.00760 -0.00167 -0.00163 0.00057 0.00000 55 2PY 0.00080 0.00038 -0.00013 0.00313 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 57 3S 0.01042 -0.00273 -0.00348 0.00065 0.00000 58 3PX -0.00469 -0.00236 -0.00297 0.00004 0.00000 59 3PY 0.00050 -0.00049 -0.00023 0.00208 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00288 61 4XX -0.00085 -0.00015 -0.00018 0.00006 0.00000 62 4YY 0.00003 0.00003 0.00004 0.00005 0.00000 63 4ZZ -0.00002 0.00004 0.00011 -0.00002 0.00000 64 4XY 0.00001 0.00006 -0.00004 0.00031 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00051 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00006 51 52 53 54 55 51 4YZ 0.00009 52 7 N 1S 0.00000 2.07608 53 2S 0.00000 -0.03218 0.43788 54 2PX 0.00000 0.00000 0.00000 0.58076 55 2PY 0.00000 0.00000 0.00000 0.00000 0.43811 56 2PZ 0.00036 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 -0.04685 0.45145 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.17240 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.12988 60 3PZ 0.00020 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00000 -0.00031 -0.01150 0.00000 0.00000 62 4YY 0.00000 -0.00049 -0.00872 0.00000 0.00000 63 4ZZ 0.00000 -0.00050 -0.00856 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00005 0.00000 0.00000 0.00000 0.00000 66 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2PZ 0.42879 57 3S 0.00000 0.79560 58 3PX 0.00000 0.00000 0.19175 59 3PY 0.00000 0.00000 0.00000 0.14361 60 3PZ 0.12959 0.00000 0.00000 0.00000 0.14666 61 4XX 0.00000 -0.01794 0.00000 0.00000 0.00000 62 4YY 0.00000 -0.01175 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.01107 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4XX 0.00435 62 4YY -0.00023 0.00128 63 4ZZ -0.00019 0.00030 0.00102 64 4XY 0.00000 0.00000 0.00000 0.00233 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00211 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 4YZ 0.00017 Gross orbital populations: 1 1 1 C 1S 1.99174 2 2S 0.71216 3 2PX 0.76204 4 2PY 0.76086 5 2PZ 0.52128 6 3S 0.59911 7 3PX 0.26736 8 3PY 0.25541 9 3PZ 0.40622 10 4XX 0.01167 11 4YY 0.01291 12 4ZZ -0.02580 13 4XY 0.00818 14 4XZ 0.00305 15 4YZ 0.00210 16 2 H 1S 0.52668 17 2S 0.30098 18 3 H 1S 0.52507 19 2S 0.29384 20 4 C 1S 1.99175 21 2S 0.70981 22 2PX 0.71735 23 2PY 0.76772 24 2PZ 0.59906 25 3S 0.46559 26 3PX 0.19600 27 3PY 0.22519 28 3PZ 0.42763 29 4XX 0.00237 30 4YY 0.01421 31 4ZZ -0.02492 32 4XY 0.00980 33 4XZ 0.00518 34 4YZ 0.00231 35 5 H 1S 0.52400 36 2S 0.28658 37 6 C 1S 1.99214 38 2S 0.73575 39 2PX 0.80306 40 2PY 0.60663 41 2PZ 0.59512 42 3S 0.34624 43 3PX -0.02404 44 3PY 0.29548 45 3PZ 0.34255 46 4XX 0.01335 47 4YY -0.02239 48 4ZZ -0.02677 49 4XY 0.01278 50 4XZ 0.01442 51 4YZ 0.00089 52 7 N 1S 1.99284 53 2S 0.84775 54 2PX 0.91870 55 2PY 0.67796 56 2PZ 0.65867 57 3S 1.11882 58 3PX 0.45173 59 3PY 0.40927 60 3PZ 0.40814 61 4XX -0.01120 62 4YY -0.01877 63 4ZZ -0.01997 64 4XY 0.01295 65 4XZ 0.01238 66 4YZ 0.00099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.975600 0.368552 0.373673 0.628545 -0.040902 -0.017048 2 H 0.368552 0.522938 -0.034355 -0.026494 -0.005969 0.003051 3 H 0.373673 -0.034355 0.516716 -0.031996 0.004529 -0.009671 4 C 0.628545 -0.026494 -0.031996 4.928319 0.373317 0.337331 5 H -0.040902 -0.005969 0.004529 0.373317 0.520211 -0.040473 6 C -0.017048 0.003051 -0.009671 0.337331 -0.040473 4.568649 7 N -0.000139 -0.000056 0.000014 -0.099975 -0.000133 0.843398 7 1 C -0.000139 2 H -0.000056 3 H 0.000014 4 C -0.099975 5 H -0.000133 6 C 0.843398 7 N 6.717171 Mulliken atomic charges: 1 1 C -0.288281 2 H 0.172335 3 H 0.181088 4 C -0.109047 5 H 0.189421 6 C 0.314764 7 N -0.460279 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.065142 2 H 0.000000 3 H 0.000000 4 C 0.080374 5 H 0.000000 6 C 0.314764 7 N -0.460279 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.017915 2 H 0.045572 3 H 0.058178 4 C 0.038577 5 H 0.052518 6 C 0.131358 7 N -0.308289 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.085835 2 H 0.000000 3 H 0.000000 4 C 0.091096 5 H 0.000000 6 C 0.131358 7 N -0.308289 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 279.8591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8173 Y= 0.7105 Z= 0.0000 Tot= 3.8829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.5724 YY= -20.7221 ZZ= -24.1847 XY= 1.2039 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7460 YY= 3.1043 ZZ= -0.3583 XY= 1.2039 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.6831 YYY= 0.9895 ZZZ= 0.0000 XYY= -2.6471 XXY= 1.8720 XXZ= 0.0001 XZZ= 1.3786 YZZ= -0.0452 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.5160 YYYY= -46.7759 ZZZZ= -23.4670 XXXY= 4.5909 XXXZ= 0.0003 YYYX= 0.6471 YYYZ= 0.0000 ZZZX= 0.0004 ZZZY= 0.0000 XXYY= -57.0386 XXZZ= -55.4215 YYZZ= -13.2879 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 0.0648 N-N= 8.989929093832D+01 E-N=-5.760735025943D+02 KE= 1.691719622225D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.34106 21.96293 2 (A)--O -10.24694 15.88004 3 (A)--O -10.23457 15.87552 4 (A)--O -10.23145 15.87974 5 (A)--O -0.90826 2.23150 6 (A)--O -0.81645 1.64483 7 (A)--O -0.65887 1.51322 8 (A)--O -0.53918 1.16881 9 (A)--O -0.48194 1.30999 10 (A)--O -0.41842 1.20336 11 (A)--O -0.37853 1.18807 12 (A)--O -0.36297 1.97028 13 (A)--O -0.33518 1.45538 14 (A)--O -0.28920 1.30233 15 (A)--V -0.05634 1.39090 16 (A)--V 0.02493 1.54095 17 (A)--V 0.11260 1.76706 18 (A)--V 0.11504 1.03332 19 (A)--V 0.11820 1.18026 20 (A)--V 0.14527 1.45267 21 (A)--V 0.24524 1.43933 22 (A)--V 0.31429 1.42146 23 (A)--V 0.32689 1.34619 24 (A)--V 0.50122 1.96213 25 (A)--V 0.51842 2.06208 26 (A)--V 0.55058 1.93553 27 (A)--V 0.58385 2.09159 28 (A)--V 0.60900 1.76567 29 (A)--V 0.63433 2.30962 30 (A)--V 0.64033 2.13078 31 (A)--V 0.67262 1.80379 32 (A)--V 0.72510 2.26796 33 (A)--V 0.81174 2.71217 34 (A)--V 0.82397 2.64960 35 (A)--V 0.84258 2.64551 36 (A)--V 0.89424 2.30702 37 (A)--V 0.89939 2.60432 38 (A)--V 0.95478 3.31075 39 (A)--V 1.06908 2.80871 40 (A)--V 1.14603 2.34504 41 (A)--V 1.19620 2.50440 42 (A)--V 1.33521 2.58022 43 (A)--V 1.41724 2.61805 44 (A)--V 1.52265 2.61382 45 (A)--V 1.54163 2.65886 46 (A)--V 1.55467 2.65433 47 (A)--V 1.64605 2.85378 48 (A)--V 1.67146 3.03739 49 (A)--V 1.92831 3.18924 50 (A)--V 1.93634 3.10640 51 (A)--V 1.95881 3.43436 52 (A)--V 1.98241 3.18485 53 (A)--V 1.99424 3.34594 54 (A)--V 2.07605 3.43470 55 (A)--V 2.25294 3.70219 56 (A)--V 2.32248 3.61080 57 (A)--V 2.48175 4.09739 58 (A)--V 2.61866 4.45674 59 (A)--V 2.77930 4.65562 60 (A)--V 2.78671 4.15058 61 (A)--V 2.99039 4.66919 62 (A)--V 3.23522 6.37146 63 (A)--V 3.99755 10.19337 64 (A)--V 4.06926 10.16013 65 (A)--V 4.18920 10.29412 66 (A)--V 4.58582 10.15144 Total kinetic energy from orbitals= 1.691719622225D+02 Exact polarizability: 56.064 1.913 29.076 0.000 0.000 14.555 Approx polarizability: 98.924 3.564 42.685 0.000 0.000 19.980 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011908 -0.000017293 0.000000059 2 1 -0.000013307 0.000003477 -0.000000039 3 1 0.000012298 -0.000004042 -0.000000032 4 6 -0.000024901 0.000050454 0.000000082 5 1 -0.000006599 -0.000038225 -0.000000043 6 6 -0.000074887 0.000065121 -0.000000015 7 7 0.000095487 -0.000059491 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095487 RMS 0.000036498 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000012( 1) -0.000017( 8) 0.000000( 15) 2 H -0.000013( 2) 0.000003( 9) 0.000000( 16) 3 H 0.000012( 3) -0.000004( 10) 0.000000( 17) 4 C -0.000025( 4) 0.000050( 11) 0.000000( 18) 5 H -0.000007( 5) -0.000038( 12) 0.000000( 19) 6 C -0.000075( 6) 0.000065( 13) 0.000000( 20) 7 N 0.000095( 7) -0.000059( 14) 0.000000( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000095487 RMS 0.000036498 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. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 89.8992909383 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 The nuclear repulsion energy is now 89.8992909383 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= 3111460. SCF Done: E(RB+HF-LYP) = -170.834488811 A.U. after 10 cycles Convg = 0.2486D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 66 NOA= 14 NOB= 14 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 2875725. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 33.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34226 -10.24466 -10.23653 -10.22915 -0.90985 Alpha occ. eigenvalues -- -0.81475 -0.65702 -0.53723 -0.47931 -0.41588 Alpha occ. eigenvalues -- -0.37906 -0.36565 -0.33690 -0.28841 Alpha virt. eigenvalues -- -0.05497 0.02440 0.11201 0.11771 0.12118 Alpha virt. eigenvalues -- 0.14925 0.24678 0.31695 0.32817 0.50256 Alpha virt. eigenvalues -- 0.51916 0.55054 0.58495 0.60762 0.63784 Alpha virt. eigenvalues -- 0.64139 0.66894 0.72399 0.81554 0.82091 Alpha virt. eigenvalues -- 0.84480 0.89257 0.90274 0.95542 1.07100 Alpha virt. eigenvalues -- 1.14696 1.19788 1.33579 1.41814 1.52088 Alpha virt. eigenvalues -- 1.54058 1.55267 1.64788 1.67043 1.92812 Alpha virt. eigenvalues -- 1.93537 1.96058 1.98173 1.99484 2.07727 Alpha virt. eigenvalues -- 2.25471 2.32422 2.48227 2.62026 2.77723 Alpha virt. eigenvalues -- 2.78562 2.99045 3.23446 3.99615 4.07076 Alpha virt. eigenvalues -- 4.19005 4.58583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.971405 0.369733 0.374301 0.626754 -0.039333 -0.016971 2 H 0.369733 0.510012 -0.033190 -0.026041 -0.005881 0.003016 3 H 0.374301 -0.033190 0.515425 -0.033537 0.004495 -0.009713 4 C 0.626754 -0.026041 -0.033537 4.936624 0.373483 0.336685 5 H -0.039333 -0.005881 0.004495 0.373483 0.517739 -0.041335 6 C -0.016971 0.003016 -0.009713 0.336685 -0.041335 4.563325 7 N -0.000144 -0.000056 0.000006 -0.101206 -0.000129 0.850022 7 1 C -0.000144 2 H -0.000056 3 H 0.000006 4 C -0.101206 5 H -0.000129 6 C 0.850022 7 N 6.723548 Mulliken atomic charges: 1 1 C -0.285746 2 H 0.182406 3 H 0.182214 4 C -0.112763 5 H 0.190960 6 C 0.314970 7 N -0.472041 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078874 2 H 0.000000 3 H 0.000000 4 C 0.078198 5 H 0.000000 6 C 0.314970 7 N -0.472041 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.006355 2 H 0.054453 3 H 0.059515 4 C 0.017875 5 H 0.054444 6 C 0.154119 7 N -0.334050 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.107612 2 H 0.000000 3 H 0.000000 4 C 0.072318 5 H 0.000000 6 C 0.154119 7 N -0.334050 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 279.8001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0864 Y= 0.7013 Z= 0.0000 Tot= 4.1462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.5152 YY= -20.7048 ZZ= -24.1799 XY= 1.2606 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7152 YY= 3.0951 ZZ= -0.3799 XY= 1.2606 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.4644 YYY= 0.9816 ZZZ= 0.0000 XYY= -2.8130 XXY= 1.8853 XXZ= 0.0001 XZZ= 1.2304 YZZ= -0.0618 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.6400 YYYY= -46.6726 ZZZZ= -23.4516 XXXY= 4.8797 XXXZ= 0.0003 YYYX= 0.7275 YYYZ= 0.0000 ZZZX= 0.0004 ZZZY= 0.0000 XXYY= -56.9503 XXZZ= -55.3741 YYZZ= -13.2802 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 0.1096 N-N= 8.989929093832D+01 E-N=-5.760915546398D+02 KE= 1.691718527916D+02 Exact polarizability: 55.990 1.906 29.037 0.000 0.000 14.549 Approx polarizability: 98.689 3.565 42.618 0.000 0.000 19.969 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122395 -0.000063460 0.000000062 2 1 0.000057261 -0.000090456 -0.000000040 3 1 -0.000113883 -0.000023649 -0.000000033 4 6 0.000011779 0.000221188 0.000000082 5 1 -0.000024782 -0.000005071 -0.000000043 6 6 -0.000367988 -0.000107435 -0.000000014 7 7 0.000560007 0.000068884 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560007 RMS 0.000163155 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. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 89.8992909383 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 The nuclear repulsion energy is now 89.8992909383 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= 3111460. SCF Done: E(RB+HF-LYP) = -170.828812740 A.U. after 10 cycles Convg = 0.2485D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 66 NOA= 14 NOB= 14 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 2875725. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 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 31 with in-core refinement. Isotropic polarizability for W= 0.000000 33.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33990 -10.24924 -10.23377 -10.23263 -0.90671 Alpha occ. eigenvalues -- -0.81818 -0.66075 -0.54115 -0.48460 -0.42103 Alpha occ. eigenvalues -- -0.37810 -0.36026 -0.33346 -0.28994 Alpha virt. eigenvalues -- -0.05776 0.02531 0.11234 0.11323 0.11490 Alpha virt. eigenvalues -- 0.14158 0.24374 0.31142 0.32581 0.49976 Alpha virt. eigenvalues -- 0.51757 0.55066 0.58275 0.61022 0.63095 Alpha virt. eigenvalues -- 0.63936 0.67639 0.72619 0.80791 0.82704 Alpha virt. eigenvalues -- 0.84035 0.89349 0.89848 0.95416 1.06715 Alpha virt. eigenvalues -- 1.14509 1.19457 1.33458 1.41631 1.52440 Alpha virt. eigenvalues -- 1.54268 1.55667 1.64421 1.67246 1.92838 Alpha virt. eigenvalues -- 1.93724 1.95701 1.98313 1.99369 2.07483 Alpha virt. eigenvalues -- 2.25116 2.32073 2.48121 2.61703 2.78138 Alpha virt. eigenvalues -- 2.78779 2.99032 3.23598 3.99886 4.06778 Alpha virt. eigenvalues -- 4.18837 4.58580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.980221 0.367142 0.373049 0.630110 -0.042498 -0.017143 2 H 0.367142 0.536239 -0.035543 -0.026951 -0.006058 0.003084 3 H 0.373049 -0.035543 0.517998 -0.030446 0.004564 -0.009625 4 C 0.630110 -0.026951 -0.030446 4.920253 0.373132 0.338002 5 H -0.042498 -0.006058 0.004564 0.373132 0.522703 -0.039598 6 C -0.017143 0.003084 -0.009625 0.338002 -0.039598 4.574273 7 N -0.000134 -0.000057 0.000022 -0.098780 -0.000137 0.836432 7 1 C -0.000134 2 H -0.000057 3 H 0.000022 4 C -0.098780 5 H -0.000137 6 C 0.836432 7 N 6.711180 Mulliken atomic charges: 1 1 C -0.290746 2 H 0.162143 3 H 0.179980 4 C -0.105320 5 H 0.187893 6 C 0.314576 7 N -0.448526 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.051377 2 H 0.000000 3 H 0.000000 4 C 0.082573 5 H 0.000000 6 C 0.314576 7 N -0.448526 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.029470 2 H 0.036615 3 H 0.056880 4 C 0.059354 5 H 0.050623 6 C 0.108561 7 N -0.282562 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.064024 2 H 0.000000 3 H 0.000000 4 C 0.109977 5 H 0.000000 6 C 0.108561 7 N -0.282562 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 279.9206 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5478 Y= 0.7197 Z= 0.0000 Tot= 3.6201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.6326 YY= -20.7395 ZZ= -24.1900 XY= 1.1473 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7786 YY= 3.1145 ZZ= -0.3360 XY= 1.1473 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.8946 YYY= 0.9974 ZZZ= 0.0000 XYY= -2.4810 XXY= 1.8591 XXZ= 0.0001 XZZ= 1.5271 YZZ= -0.0284 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.4375 YYYY= -46.8793 ZZZZ= -23.4832 XXXY= 4.3037 XXXZ= 0.0003 YYYX= 0.5671 YYYZ= 0.0000 ZZZX= 0.0004 ZZZY= 0.0000 XXYY= -57.1294 XXZZ= -55.4715 YYZZ= -13.2958 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 0.0198 N-N= 8.989929093832D+01 E-N=-5.760552071936D+02 KE= 1.691720251146D+02 Exact polarizability: 56.157 1.916 29.114 0.000 0.000 14.561 Approx polarizability: 99.202 3.554 42.749 0.000 0.000 19.992 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080444 0.000070141 0.000000056 2 1 -0.000070628 0.000083828 -0.000000037 3 1 0.000087383 0.000035698 -0.000000031 4 6 0.000091288 -0.000321281 0.000000083 5 1 0.000057362 0.000080380 -0.000000042 6 6 0.000362688 -0.000032073 -0.000000016 7 7 -0.000608537 0.000083307 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608537 RMS 0.000177744 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. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 89.8992909383 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 The nuclear repulsion energy is now 89.8992909383 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= 3111460. SCF Done: E(RB+HF-LYP) = -170.831074341 A.U. after 10 cycles Convg = 0.2487D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 66 NOA= 14 NOB= 14 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 2875725. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 1.10D-15 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 33.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34079 -10.24735 -10.23424 -10.23119 -0.90798 Alpha occ. eigenvalues -- -0.81654 -0.65879 -0.53955 -0.48192 -0.41815 Alpha occ. eigenvalues -- -0.37847 -0.36241 -0.33499 -0.28904 Alpha virt. eigenvalues -- -0.05615 0.02466 0.11269 0.11336 0.12015 Alpha virt. eigenvalues -- 0.14432 0.24560 0.31465 0.32690 0.50132 Alpha virt. eigenvalues -- 0.51832 0.55004 0.58422 0.60947 0.63508 Alpha virt. eigenvalues -- 0.63966 0.67353 0.72465 0.81288 0.82446 Alpha virt. eigenvalues -- 0.83964 0.89457 0.90054 0.95452 1.06896 Alpha virt. eigenvalues -- 1.14581 1.19626 1.33526 1.41717 1.52292 Alpha virt. eigenvalues -- 1.54188 1.55502 1.64637 1.67133 1.92843 Alpha virt. eigenvalues -- 1.93652 1.95904 1.98258 1.99426 2.07611 Alpha virt. eigenvalues -- 2.25297 2.32249 2.48204 2.61869 2.77970 Alpha virt. eigenvalues -- 2.78692 2.99041 3.23530 3.99776 4.06949 Alpha virt. eigenvalues -- 4.18932 4.58571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.973321 0.368463 0.374690 0.628545 -0.041743 -0.017371 2 H 0.368463 0.525732 -0.033583 -0.027629 -0.006102 0.003144 3 H 0.374690 -0.033583 0.505471 -0.031405 0.004527 -0.009634 4 C 0.628545 -0.027629 -0.031405 4.933380 0.372529 0.336547 5 H -0.041743 -0.006102 0.004527 0.372529 0.532020 -0.041205 6 C -0.017371 0.003144 -0.009634 0.336547 -0.041205 4.570786 7 N -0.000257 -0.000054 0.000000 -0.100202 -0.000079 0.842325 7 1 C -0.000257 2 H -0.000054 3 H 0.000000 4 C -0.100202 5 H -0.000079 6 C 0.842325 7 N 6.716280 Mulliken atomic charges: 1 1 C -0.285649 2 H 0.170030 3 H 0.189935 4 C -0.111765 5 H 0.180053 6 C 0.315408 7 N -0.458013 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.074316 2 H 0.000000 3 H 0.000000 4 C 0.068288 5 H 0.000000 6 C 0.315408 7 N -0.458013 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.014534 2 H 0.044173 3 H 0.065000 4 C 0.037216 5 H 0.044881 6 C 0.128110 7 N -0.304845 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.094638 2 H 0.000000 3 H 0.000000 4 C 0.082097 5 H 0.000000 6 C 0.128110 7 N -0.304845 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 279.8189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8264 Y= 0.5708 Z= 0.0000 Tot= 3.8688 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.5075 YY= -20.7325 ZZ= -24.1851 XY= 1.2777 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6991 YY= 3.0758 ZZ= -0.3767 XY= 1.2777 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.6897 YYY= 0.5788 ZZZ= 0.0000 XYY= -2.6663 XXY= 1.5720 XXZ= 0.0001 XZZ= 1.3619 YZZ= -0.1070 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.2780 YYYY= -46.8814 ZZZZ= -23.4681 XXXY= 4.7791 XXXZ= 0.0003 YYYX= 0.9821 YYYZ= 0.0000 ZZZX= 0.0004 ZZZY= 0.0000 XXYY= -56.8855 XXZZ= -55.3656 YYZZ= -13.2939 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 0.1022 N-N= 8.989929093832D+01 E-N=-5.760763763069D+02 KE= 1.691725484764D+02 Exact polarizability: 56.059 1.874 29.082 0.000 0.000 14.557 Approx polarizability: 98.904 3.501 42.689 0.000 0.000 19.985 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015413 -0.000138553 0.000000059 2 1 -0.000051893 -0.000091652 -0.000000038 3 1 -0.000077268 0.000040800 -0.000000032 4 6 0.000066696 -0.000388970 0.000000081 5 1 0.000000380 0.000075368 -0.000000042 6 6 0.000020415 -0.000101172 -0.000000014 7 7 0.000026258 0.000604179 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604179 RMS 0.000165611 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. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 89.8992909383 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 The nuclear repulsion energy is now 89.8992909383 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= 3111460. SCF Done: E(RB+HF-LYP) = -170.832130826 A.U. after 10 cycles Convg = 0.2488D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 66 NOA= 14 NOB= 14 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 2875725. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 33.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34135 -10.24654 -10.23492 -10.23172 -0.90855 Alpha occ. eigenvalues -- -0.81639 -0.65897 -0.53885 -0.48197 -0.41869 Alpha occ. eigenvalues -- -0.37861 -0.36356 -0.33537 -0.28937 Alpha virt. eigenvalues -- -0.05655 0.02515 0.11251 0.11339 0.11929 Alpha virt. eigenvalues -- 0.14638 0.24497 0.31382 0.32697 0.50111 Alpha virt. eigenvalues -- 0.51849 0.55112 0.58348 0.60852 0.63357 Alpha virt. eigenvalues -- 0.64100 0.67170 0.72557 0.81055 0.82348 Alpha virt. eigenvalues -- 0.84551 0.89385 0.89832 0.95506 1.06921 Alpha virt. eigenvalues -- 1.14626 1.19615 1.33514 1.41731 1.52236 Alpha virt. eigenvalues -- 1.54136 1.55432 1.64572 1.67157 1.92817 Alpha virt. eigenvalues -- 1.93614 1.95856 1.98224 1.99420 2.07598 Alpha virt. eigenvalues -- 2.25289 2.32245 2.48145 2.61863 2.77889 Alpha virt. eigenvalues -- 2.78650 2.99036 3.23513 3.99732 4.06901 Alpha virt. eigenvalues -- 4.18907 4.58591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978033 0.368639 0.372475 0.628508 -0.040078 -0.016729 2 H 0.368639 0.520154 -0.035139 -0.025364 -0.005841 0.002960 3 H 0.372475 -0.035139 0.528267 -0.032586 0.004532 -0.009718 4 C 0.628508 -0.025364 -0.032586 4.923475 0.373951 0.338048 5 H -0.040078 -0.005841 0.004532 0.373951 0.508721 -0.039775 6 C -0.016729 0.002960 -0.009718 0.338048 -0.039775 4.566856 7 N -0.000024 -0.000058 0.000028 -0.099791 -0.000186 0.844230 7 1 C -0.000024 2 H -0.000058 3 H 0.000028 4 C -0.099791 5 H -0.000186 6 C 0.844230 7 N 6.718334 Mulliken atomic charges: 1 1 C -0.290823 2 H 0.174650 3 H 0.172142 4 C -0.106241 5 H 0.198676 6 C 0.314127 7 N -0.462532 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055970 2 H 0.000000 3 H 0.000000 4 C 0.092435 5 H 0.000000 6 C 0.314127 7 N -0.462532 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.021271 2 H 0.046998 3 H 0.051308 4 C 0.040007 5 H 0.060086 6 C 0.134595 7 N -0.311723 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.077035 2 H 0.000000 3 H 0.000000 4 C 0.100093 5 H 0.000000 6 C 0.134595 7 N -0.311723 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 279.9006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8080 Y= 0.8502 Z= 0.0000 Tot= 3.9018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.6370 YY= -20.7135 ZZ= -24.1846 XY= 1.1298 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7920 YY= 3.1315 ZZ= -0.3395 XY= 1.1298 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.6758 YYY= 1.3996 ZZZ= 0.0000 XYY= -2.6259 XXY= 2.1723 XXZ= 0.0001 XZZ= 1.3955 YZZ= 0.0167 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7521 YYYY= -46.6834 ZZZZ= -23.4662 XXXY= 4.4012 XXXZ= 0.0003 YYYX= 0.3113 YYYZ= 0.0000 ZZZX= 0.0004 ZZZY= 0.0000 XXYY= -57.1950 XXZZ= -55.4778 YYZZ= -13.2829 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 0.0274 N-N= 8.989929093832D+01 E-N=-5.760703868028D+02 KE= 1.691713360391D+02 Exact polarizability: 56.070 1.951 29.072 0.000 0.000 14.553 Approx polarizability: 98.941 3.626 42.685 0.000 0.000 19.976 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033505 0.000187178 0.000000059 2 1 0.000072288 0.000077634 -0.000000039 3 1 0.000058845 -0.000054861 -0.000000032 4 6 -0.000041437 0.000266140 0.000000084 5 1 0.000030023 0.000025844 -0.000000044 6 6 0.000085541 -0.000057844 -0.000000016 7 7 -0.000171754 -0.000444090 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444090 RMS 0.000131905 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. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 89.8992909383 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 The nuclear repulsion energy is now 89.8992909383 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= 3111460. SCF Done: E(RB+HF-LYP) = -170.831576647 A.U. after 8 cycles Convg = 0.7684D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 66 NOA= 14 NOB= 14 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 2875725. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 33.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34107 -10.24694 -10.23458 -10.23145 -0.90826 Alpha occ. eigenvalues -- -0.81646 -0.65887 -0.53918 -0.48195 -0.41842 Alpha occ. eigenvalues -- -0.37854 -0.36298 -0.33518 -0.28920 Alpha virt. eigenvalues -- -0.05635 0.02493 0.11259 0.11504 0.11820 Alpha virt. eigenvalues -- 0.14527 0.24524 0.31429 0.32688 0.50116 Alpha virt. eigenvalues -- 0.51847 0.55058 0.58384 0.60900 0.63434 Alpha virt. eigenvalues -- 0.64034 0.67263 0.72510 0.81174 0.82397 Alpha virt. eigenvalues -- 0.84258 0.89424 0.89939 0.95479 1.06908 Alpha virt. eigenvalues -- 1.14603 1.19620 1.33521 1.41724 1.52265 Alpha virt. eigenvalues -- 1.54162 1.55467 1.64605 1.67146 1.92830 Alpha virt. eigenvalues -- 1.93634 1.95880 1.98241 1.99423 2.07605 Alpha virt. eigenvalues -- 2.25294 2.32248 2.48175 2.61866 2.77930 Alpha virt. eigenvalues -- 2.78671 2.99038 3.23522 3.99754 4.06926 Alpha virt. eigenvalues -- 4.18920 4.58582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.975622 0.368551 0.373672 0.628531 -0.040904 -0.017045 2 H 0.368551 0.522936 -0.034355 -0.026496 -0.005969 0.003051 3 H 0.373672 -0.034355 0.516715 -0.031995 0.004529 -0.009671 4 C 0.628531 -0.026496 -0.031995 4.928413 0.373318 0.337286 5 H -0.040904 -0.005969 0.004529 0.373318 0.520209 -0.040474 6 C -0.017045 0.003051 -0.009671 0.337286 -0.040474 4.568833 7 N -0.000138 -0.000056 0.000014 -0.100007 -0.000133 0.843263 7 1 C -0.000138 2 H -0.000056 3 H 0.000014 4 C -0.100007 5 H -0.000133 6 C 0.843263 7 N 6.717330 Mulliken atomic charges: 1 1 C -0.288288 2 H 0.172338 3 H 0.181091 4 C -0.109050 5 H 0.189424 6 C 0.314757 7 N -0.460272 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.065141 2 H 0.000000 3 H 0.000000 4 C 0.080374 5 H 0.000000 6 C 0.314757 7 N -0.460272 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.017932 2 H 0.045583 3 H 0.058191 4 C 0.038572 5 H 0.052527 6 C 0.131353 7 N -0.308295 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.085842 2 H 0.000000 3 H 0.000000 4 C 0.091099 5 H 0.000000 6 C 0.131353 7 N -0.308295 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 279.8591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8173 Y= 0.7105 Z= -0.0699 Tot= 3.8835 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.5723 YY= -20.7221 ZZ= -24.1849 XY= 1.2039 XZ= -0.0024 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7459 YY= 3.1043 ZZ= -0.3585 XY= 1.2039 XZ= -0.0024 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.6830 YYY= 0.9895 ZZZ= -0.0806 XYY= -2.6471 XXY= 1.8720 XXZ= -0.1707 XZZ= 1.3786 YZZ= -0.0452 YYZ= -0.0383 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.5153 YYYY= -46.7758 ZZZZ= -23.4673 XXXY= 4.5908 XXXZ= -0.0455 YYYX= 0.6471 YYYZ= -0.0038 ZZZX= 0.0010 ZZZY= -0.0005 XXYY= -57.0386 XXZZ= -55.4218 YYZZ= -13.2880 XXYZ= 0.0380 YYXZ= 0.0080 ZZXY= 0.0648 N-N= 8.989929093832D+01 E-N=-5.760734708182D+02 KE= 1.691719468501D+02 Exact polarizability: 56.065 1.913 29.076 -0.006 0.002 14.555 Approx polarizability: 98.924 3.564 42.685 -0.036 0.010 19.981 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007104 0.000018965 0.000365870 2 1 0.000011244 -0.000006544 -0.000237669 3 1 -0.000010233 0.000006806 -0.000277066 4 6 0.000008895 -0.000054525 0.000148651 5 1 0.000017165 0.000035479 -0.000281482 6 6 0.000052702 -0.000083942 -0.000357694 7 7 -0.000072668 0.000083762 0.000639390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639390 RMS 0.000210743 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. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 89.8992909383 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 The nuclear repulsion energy is now 89.8992909383 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= 3111460. SCF Done: E(RB+HF-LYP) = -170.831576664 A.U. after 8 cycles Convg = 0.7540D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 66 NOA= 14 NOB= 14 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 2875725. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 33.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34107 -10.24694 -10.23458 -10.23145 -0.90826 Alpha occ. eigenvalues -- -0.81646 -0.65887 -0.53918 -0.48195 -0.41842 Alpha occ. eigenvalues -- -0.37854 -0.36298 -0.33518 -0.28920 Alpha virt. eigenvalues -- -0.05635 0.02493 0.11259 0.11504 0.11820 Alpha virt. eigenvalues -- 0.14527 0.24524 0.31429 0.32688 0.50116 Alpha virt. eigenvalues -- 0.51847 0.55058 0.58384 0.60900 0.63434 Alpha virt. eigenvalues -- 0.64034 0.67263 0.72510 0.81174 0.82397 Alpha virt. eigenvalues -- 0.84258 0.89424 0.89939 0.95479 1.06908 Alpha virt. eigenvalues -- 1.14603 1.19620 1.33521 1.41724 1.52265 Alpha virt. eigenvalues -- 1.54162 1.55467 1.64605 1.67146 1.92830 Alpha virt. eigenvalues -- 1.93634 1.95880 1.98241 1.99423 2.07605 Alpha virt. eigenvalues -- 2.25294 2.32248 2.48175 2.61866 2.77930 Alpha virt. eigenvalues -- 2.78671 2.99038 3.23522 3.99754 4.06926 Alpha virt. eigenvalues -- 4.18920 4.58582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.975622 0.368551 0.373672 0.628531 -0.040904 -0.017045 2 H 0.368551 0.522936 -0.034355 -0.026496 -0.005969 0.003051 3 H 0.373672 -0.034355 0.516715 -0.031995 0.004529 -0.009671 4 C 0.628531 -0.026496 -0.031995 4.928413 0.373318 0.337286 5 H -0.040904 -0.005969 0.004529 0.373318 0.520209 -0.040474 6 C -0.017045 0.003051 -0.009671 0.337286 -0.040474 4.568833 7 N -0.000138 -0.000056 0.000014 -0.100007 -0.000133 0.843263 7 1 C -0.000138 2 H -0.000056 3 H 0.000014 4 C -0.100007 5 H -0.000133 6 C 0.843263 7 N 6.717330 Mulliken atomic charges: 1 1 C -0.288288 2 H 0.172338 3 H 0.181091 4 C -0.109050 5 H 0.189424 6 C 0.314757 7 N -0.460272 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.065141 2 H 0.000000 3 H 0.000000 4 C 0.080374 5 H 0.000000 6 C 0.314757 7 N -0.460272 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.017932 2 H 0.045583 3 H 0.058191 4 C 0.038572 5 H 0.052527 6 C 0.131353 7 N -0.308295 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.085842 2 H 0.000000 3 H 0.000000 4 C 0.091099 5 H 0.000000 6 C 0.131353 7 N -0.308295 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 279.8591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8173 Y= 0.7105 Z= 0.0699 Tot= 3.8835 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.5723 YY= -20.7221 ZZ= -24.1849 XY= 1.2039 XZ= 0.0024 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7459 YY= 3.1043 ZZ= -0.3585 XY= 1.2039 XZ= 0.0024 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.6830 YYY= 0.9895 ZZZ= 0.0806 XYY= -2.6471 XXY= 1.8720 XXZ= 0.1709 XZZ= 1.3786 YZZ= -0.0452 YYZ= 0.0383 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.5153 YYYY= -46.7758 ZZZZ= -23.4673 XXXY= 4.5908 XXXZ= 0.0462 YYYX= 0.6471 YYYZ= 0.0038 ZZZX= -0.0003 ZZZY= 0.0005 XXYY= -57.0386 XXZZ= -55.4218 YYZZ= -13.2880 XXYZ= -0.0380 YYXZ= -0.0078 ZZXY= 0.0648 N-N= 8.989929093832D+01 E-N=-5.760734709202D+02 KE= 1.691719468454D+02 Exact polarizability: 56.065 1.913 29.076 0.006 -0.002 14.555 Approx polarizability: 98.924 3.564 42.685 0.035 -0.010 19.981 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007107 0.000018967 -0.000365752 2 1 0.000011245 -0.000006545 0.000237592 3 1 -0.000010232 0.000006804 0.000277002 4 6 0.000008894 -0.000054521 -0.000148486 5 1 0.000017166 0.000035477 0.000281396 6 6 0.000052701 -0.000083944 0.000357664 7 7 -0.000072668 0.000083762 -0.000639417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639417 RMS 0.000210715 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= 2 J= 1 Difference= 5.1942501551D-04 Isotropic polarizability= 33.23 Bohr**3. 1 2 3 1 0.560678D+02 2 0.191206D+01 0.290764D+02 3 -0.103161D-03 0.147407D-04 0.145549D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.6202968061D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 12 D= 1.1687677151D-03 Max difference in off-diagonal hyperpolarizabilities= 3.5925256689D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.440911D+02 K= 2 block: 1 2 1 -0.283493D+01 2 -0.202681D+02 0.262199D+01 K= 3 block: 1 2 3 1 0.154108D-03 2 -0.329530D-04 0.737214D-04 3 -0.324987D+01 0.129792D+01 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -7.7996 -4.7535 -2.2482 -0.0007 -0.0004 0.0007 Low frequencies --- 237.1529 355.7405 577.5927 Diagonal vibrational polarizability: 0.3351723 1.2712309 2.1705486 Diagonal vibrational hyperpolarizability: -23.4684322 26.9843384 0.0000888 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 -- 237.1529 355.7403 577.5927 Red. masses -- 4.0970 2.5842 4.0730 Frc consts -- 0.1358 0.1927 0.8006 IR Inten -- 2.8360 0.6998 0.0338 Raman Activ -- 6.4345 1.0260 2.1716 Depolar (P) -- 0.6613 0.7500 0.3705 Depolar (U) -- 0.7961 0.8571 0.5407 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.12 0.00 0.00 0.00 0.06 0.18 0.04 0.00 2 1 0.10 -0.49 0.00 0.00 0.00 0.66 0.04 -0.39 0.00 3 1 0.62 -0.06 0.00 0.00 0.00 -0.45 0.65 0.11 0.00 4 6 -0.04 0.19 0.00 0.00 0.00 -0.04 0.03 0.18 0.00 5 1 -0.27 0.15 0.00 0.00 0.00 0.48 0.29 0.21 0.00 6 6 -0.03 0.25 0.00 0.00 0.00 -0.31 -0.21 -0.37 0.00 7 7 -0.17 -0.25 0.00 0.00 0.00 0.19 -0.07 0.14 0.00 4 5 6 A A A Frequencies -- 712.9464 889.7685 980.3439 Red. masses -- 2.2762 2.7400 1.3609 Frc consts -- 0.6817 1.2781 0.7706 IR Inten -- 11.3305 1.2477 29.7640 Raman Activ -- 13.6358 1.1410 1.1097 Depolar (P) -- 0.7500 0.0825 0.7500 Depolar (U) -- 0.8571 0.1524 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.18 -0.01 0.00 0.00 0.00 0.17 2 1 0.00 0.00 -0.76 0.41 0.66 0.00 0.00 0.00 -0.72 3 1 0.00 0.00 0.42 -0.45 -0.10 0.00 0.00 0.00 -0.67 4 6 0.00 0.00 0.24 0.19 -0.14 0.00 0.00 0.00 -0.06 5 1 0.00 0.00 -0.35 0.08 -0.16 0.00 0.00 0.00 0.08 6 6 0.00 0.00 -0.23 -0.13 0.05 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.06 -0.20 0.05 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 1008.1569 1118.7505 1331.9688 Red. masses -- 1.0726 1.6604 1.2918 Frc consts -- 0.6423 1.2244 1.3503 IR Inten -- 22.2234 3.4818 0.3772 Raman Activ -- 0.2525 2.2829 14.3136 Depolar (P) -- 0.7500 0.7196 0.4410 Depolar (U) -- 0.8571 0.8370 0.6121 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 -0.08 0.00 -0.02 -0.12 0.00 2 1 0.00 0.00 -0.33 0.26 0.44 0.00 0.01 -0.01 0.00 3 1 0.00 0.00 0.53 -0.49 -0.16 0.00 -0.43 -0.19 0.00 4 6 0.00 0.00 -0.08 -0.11 0.14 0.00 -0.03 0.10 0.00 5 1 0.00 0.00 0.78 -0.65 0.06 0.00 0.83 0.25 0.00 6 6 0.00 0.00 -0.01 0.01 -0.09 0.00 0.00 0.02 0.00 7 7 0.00 0.00 0.00 0.07 -0.01 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 1463.0959 1696.4862 2349.3254 Red. masses -- 1.2205 4.0572 12.6217 Frc consts -- 1.5394 6.8798 41.0445 IR Inten -- 5.4082 0.4961 7.5191 Raman Activ -- 23.5253 46.2810 151.9933 Depolar (P) -- 0.3972 0.2159 0.3103 Depolar (U) -- 0.5686 0.3551 0.4736 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.29 0.22 0.00 -0.01 0.00 0.00 2 1 0.26 0.67 0.00 0.08 -0.50 0.00 -0.01 0.01 0.00 3 1 0.61 0.08 0.00 -0.55 0.14 0.00 0.01 0.00 0.00 4 6 -0.13 -0.04 0.00 -0.33 -0.19 0.00 -0.11 0.03 0.00 5 1 0.29 0.02 0.00 0.36 -0.12 0.00 -0.06 0.03 0.00 6 6 0.01 0.01 0.00 0.01 0.02 0.00 0.77 -0.22 0.00 7 7 0.02 -0.01 0.00 0.04 -0.02 0.00 -0.56 0.16 0.00 13 14 15 A A A Frequencies -- 3183.8372 3196.1856 3274.2257 Red. masses -- 1.0581 1.0919 1.1183 Frc consts -- 6.3192 6.5720 7.0639 IR Inten -- 0.8581 1.5420 3.1961 Raman Activ -- 46.2857 131.6826 63.5725 Depolar (P) -- 0.1394 0.2171 0.6848 Depolar (U) -- 0.2447 0.3567 0.8129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.00 0.01 0.02 0.00 -0.06 0.08 0.00 2 1 0.65 -0.23 0.00 -0.15 0.05 0.00 0.67 -0.23 0.00 3 1 -0.10 0.64 0.00 0.05 -0.29 0.00 0.10 -0.69 0.00 4 6 0.01 -0.02 0.00 0.01 -0.08 0.00 0.00 0.01 0.00 5 1 -0.05 0.31 0.00 -0.15 0.93 0.00 0.01 -0.10 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 7 and mass 14.00307 Molecular mass: 53.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 35.72051 366.00014 401.72065 X 0.99996 0.00943 0.00000 Y -0.00943 0.99996 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.42476 0.23665 0.21561 Rotational constants (GHZ): 50.52395 4.93099 4.49253 Zero-point vibrational energy 133835.7 (Joules/Mol) 31.98749 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 341.21 511.83 831.03 1025.77 1280.18 (Kelvin) 1410.49 1450.51 1609.63 1916.40 2105.07 2440.86 3380.15 4580.83 4598.59 4710.87 Zero-point correction= 0.050975 (Hartree/Particle) Thermal correction to Energy= 0.055120 Thermal correction to Enthalpy= 0.056065 Thermal correction to Gibbs Free Energy= 0.025091 Sum of electronic and zero-point Energies= -170.780575 Sum of electronic and thermal Energies= -170.776430 Sum of electronic and thermal Enthalpies= -170.775486 Sum of electronic and thermal Free Energies= -170.806459 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.589 12.998 65.189 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.827 Rotational 0.889 2.981 23.178 Vibrational 32.811 7.036 4.184 Vibration 1 0.656 1.784 1.824 Vibration 2 0.731 1.563 1.141 Vibration 3 0.934 1.080 0.490 Q Log10(Q) Ln(Q) Total Bot 0.287621D-11 -11.541179 -26.574547 Total V=0 0.804987D+12 11.905789 27.414092 Vib (Bot) 0.730496D-23 -23.136382 -53.273489 Vib (Bot) 1 0.827879D+00 -0.082033 -0.188888 Vib (Bot) 2 0.516693D+00 -0.286768 -0.660307 Vib (Bot) 3 0.264459D+00 -0.577642 -1.330071 Vib (V=0) 0.204449D+01 0.310586 0.715150 Vib (V=0) 1 0.146715D+01 0.166475 0.383324 Vib (V=0) 2 0.121901D+01 0.086006 0.198037 Vib (V=0) 3 0.106563D+01 0.027607 0.063567 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.151773D+08 7.181195 16.535313 Rotational 0.259423D+05 4.414008 10.163629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011908 -0.000017293 0.000000059 2 1 -0.000013307 0.000003477 -0.000000039 3 1 0.000012298 -0.000004042 -0.000000032 4 6 -0.000024901 0.000050454 0.000000082 5 1 -0.000006599 -0.000038225 -0.000000043 6 6 -0.000074887 0.000065121 -0.000000015 7 7 0.000095487 -0.000059491 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095487 RMS 0.000036498 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000012( 1) -0.000017( 8) 0.000000( 15) 2 H -0.000013( 2) 0.000003( 9) 0.000000( 16) 3 H 0.000012( 3) -0.000004( 10) 0.000000( 17) 4 C -0.000025( 4) 0.000050( 11) 0.000000( 18) 5 H -0.000007( 5) -0.000038( 12) 0.000000( 19) 6 C -0.000075( 6) 0.000065( 13) 0.000000( 20) 7 N 0.000095( 7) -0.000059( 14) 0.000000( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000095487 RMS 0.000036498 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 --- 0.01047 0.01706 0.04480 0.05518 0.09162 Eigenvalues --- 0.11197 0.11684 0.17628 0.19098 0.26761 Eigenvalues --- 0.51672 0.75237 0.95131 1.44607 2.66356 Angle between quadratic step and forces= 66.26 degrees. Linear search not attempted -- first point. TrRot= -0.000074 -0.000196 0.000000 0.000078 0.000000 0.000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.72067 0.00001 0.00000 0.00085 0.00054 2.72121 Y1 1.51594 -0.00002 0.00000 0.00014 0.00036 1.51631 Z1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X2 4.76967 -0.00001 0.00000 0.00075 0.00045 4.77013 Y2 1.42540 0.00000 0.00000 -0.00132 -0.00077 1.42463 Z2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X3 1.85597 0.00001 0.00000 0.00233 0.00173 1.85770 Y3 3.37605 0.00000 0.00000 0.00080 0.00089 3.37694 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 1.33554 -0.00002 0.00000 -0.00055 -0.00053 1.33502 Y4 -0.60077 0.00005 0.00000 0.00111 0.00112 -0.59965 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 2.22275 -0.00001 0.00000 -0.00171 -0.00140 2.22134 Y5 -2.45428 -0.00004 0.00000 0.00042 0.00057 -2.45371 Z5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X6 -1.36891 -0.00007 0.00000 -0.00048 -0.00046 -1.36937 Y6 -0.58668 0.00007 0.00000 0.00133 0.00092 -0.58576 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -3.56746 0.00010 0.00000 -0.00036 -0.00033 -3.56779 Y7 -0.61688 -0.00006 0.00000 -0.00235 -0.00310 -0.61997 Z7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003098 0.001800 NO RMS Displacement 0.000966 0.001200 YES Predicted change in Energy=-1.571982D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H3N1|PCUSER|16-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Acrylonitrile||0,1|C,1.4397165733 ,0.8022029432,0.0000035365|H,2.5240023094,0.7542894514,0.0000078996|H, 0.9821376758,1.786529425,0.0000019328|C,0.7067386465,-0.3179147808,0.0 000016753|H,1.1762264924,-1.2987502781,0.0000045763|C,-0.7243967099,-0 .3104559151,-0.0000021183|N,-1.887816791,-0.3264374403,-0.0000047099|| Version=x86-Win32-G03RevB.04|State=1-A|HF=-170.8315507|RMSD=7.205e-009 |RMSF=3.650e-005|Dipole=1.519232,0.1600836,0.0000044|DipoleDeriv=0.050 1545,-0.0236838,0.000001,0.0246012,0.0896775,0.,0.0000015,0.0000004,-0 .1935766,-0.0490032,0.0049871,-0.0000006,0.0182384,0.0599744,0.,-0.000 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WEINBERG Job cpu time: 0 days 0 hours 5 minutes 49.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 23:55:32 2010.