Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2388. 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; ---------------------------- Acetonitrile(Methyl cyanide) ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.28028 0. 0. N 1.4407 -0.00001 0.00001 C -1.18055 0.00001 0. H -1.56109 1.02608 0.00002 H -1.56108 -0.513 -0.88862 H -1.56107 -0.51305 0.88858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280276 0.000004 -0.000002 2 7 0 1.440702 -0.000014 0.000006 3 6 0 -1.180555 0.000007 -0.000002 4 1 0 -1.561089 1.026076 0.000019 5 1 0 -1.561083 -0.513002 -0.888619 6 1 0 -1.561070 -0.513047 0.888585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.160427 0.000000 3 C 1.460830 2.621257 0.000000 4 H 2.107949 3.172320 1.094360 0.000000 5 H 2.107942 3.172307 1.094359 1.777200 0.000000 6 H 2.107928 3.172288 1.094350 1.777202 1.777204 6 6 H 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C2H3N Framework group C1[X(C2H3N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259547 -0.035179 -0.099761 2 7 0 -1.334161 -0.180849 -0.512768 3 6 0 1.093251 0.148190 0.420181 4 1 0 1.807539 0.244993 -0.403254 5 1 0 1.145340 1.051993 1.035038 6 1 0 1.384028 -0.709109 1.035070 --------------------------------------------------------------------- Rotational constants (GHZ): 158.7663452 9.1612729 9.1612717 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.490473044278 -0.066478650393 -0.188520113184 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 -0.490473044278 -0.066478650393 -0.188520113184 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 -0.490473044278 -0.066478650393 -0.188520113184 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.490473044278 -0.066478650393 -0.188520113184 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 -2.521199155503 -0.341755598140 -0.968991310977 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 -2.521199155503 -0.341755598140 -0.968991310977 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 -2.521199155503 -0.341755598140 -0.968991310977 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 -2.521199155503 -0.341755598140 -0.968991310977 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.065944355826 0.280039013508 0.794027148192 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 C3 Shell 10 SP 3 bf 32 - 35 2.065944355826 0.280039013508 0.794027148192 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 C3 Shell 11 SP 1 bf 36 - 39 2.065944355826 0.280039013508 0.794027148192 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.065944355826 0.280039013508 0.794027148192 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.415753505341 0.462969507042 -0.762039897312 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.415753505341 0.462969507042 -0.762039897312 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 2.164378774656 1.987979047868 1.955937668571 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 2.164378774656 1.987979047868 1.955937668571 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 2.615433939236 -1.340021546621 1.955999195529 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 2.615433939236 -1.340021546621 1.955999195529 0.1612777588D+00 0.1000000000D+01 There are 51 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. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2914896104 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 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) 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) 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= 1452698. 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) = -132.754927928 A.U. after 13 cycles Convg = 0.6626D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 **** Warning!!: The largest alpha MO coefficient is 0.10448239D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 1310596. There are 21 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 8 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.21D-15 Conv= 1.00D-12. Inverted reduced A of dimension 99 with in-core refinement. Isotropic polarizability for W= 0.000000 22.97 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33318 -10.24039 -10.23175 -0.90251 -0.77692 Alpha occ. eigenvalues -- -0.51702 -0.46481 -0.46481 -0.35828 -0.32637 Alpha occ. eigenvalues -- -0.32637 Alpha virt. eigenvalues -- 0.03656 0.03656 0.08380 0.16046 0.16046 Alpha virt. eigenvalues -- 0.18492 0.28377 0.52794 0.52794 0.57773 Alpha virt. eigenvalues -- 0.62746 0.62746 0.68082 0.78898 0.80859 Alpha virt. eigenvalues -- 0.80859 0.84938 0.84938 0.88477 1.04716 Alpha virt. eigenvalues -- 1.37749 1.40405 1.40405 1.52267 1.52267 Alpha virt. eigenvalues -- 1.60074 1.89019 1.89019 1.96238 1.96238 Alpha virt. eigenvalues -- 2.14574 2.20458 2.20459 2.74286 2.75282 Alpha virt. eigenvalues -- 2.75282 3.17126 3.99379 4.10103 4.54780 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.33318 -10.24039 -10.23175 -0.90251 -0.77692 1 1 C 1S 0.00005 0.01849 0.99244 -0.15972 -0.03947 2 2S 0.00019 0.00070 0.04970 0.29751 0.08389 3 2PX 0.00066 -0.00026 0.00021 -0.16949 0.21492 4 2PY 0.00009 -0.00003 0.00003 -0.02298 0.02913 5 2PZ 0.00025 -0.00010 0.00008 -0.06514 0.08260 6 3S -0.00194 0.00508 -0.00535 0.10057 0.06154 7 3PX 0.00208 0.00422 -0.01166 0.13565 -0.01338 8 3PY 0.00028 0.00057 -0.00158 0.01839 -0.00181 9 3PZ 0.00080 0.00162 -0.00448 0.05213 -0.00514 10 4XX -0.00143 -0.00092 -0.00841 0.00928 0.00989 11 4YY 0.00002 -0.00038 -0.01021 -0.01991 -0.00193 12 4ZZ -0.00017 -0.00045 -0.00997 -0.01606 -0.00037 13 4XY -0.00023 -0.00009 0.00029 0.00465 0.00188 14 4XZ -0.00065 -0.00024 0.00081 0.01320 0.00534 15 4YZ -0.00009 -0.00003 0.00011 0.00179 0.00072 16 2 N 1S 0.99278 -0.00001 -0.00045 -0.17745 0.06414 17 2S 0.03455 0.00010 0.00046 0.34925 -0.13105 18 2PX 0.00208 0.00020 -0.00032 0.18114 -0.05323 19 2PY 0.00028 0.00003 -0.00004 0.02455 -0.00722 20 2PZ 0.00080 0.00008 -0.00012 0.06962 -0.02046 21 3S 0.00633 0.00171 -0.01153 0.43688 -0.15329 22 3PX 0.00100 0.00019 -0.00392 0.08304 -0.01780 23 3PY 0.00014 0.00003 -0.00053 0.01126 -0.00241 24 3PZ 0.00038 0.00007 -0.00151 0.03191 -0.00684 25 4XX -0.00719 0.00008 0.00019 0.00529 -0.00118 26 4YY -0.00832 -0.00002 0.00033 -0.01785 0.00637 27 4ZZ -0.00817 -0.00001 0.00032 -0.01481 0.00537 28 4XY 0.00018 0.00002 -0.00002 0.00369 -0.00120 29 4XZ 0.00051 0.00005 -0.00006 0.01046 -0.00341 30 4YZ 0.00007 0.00001 -0.00001 0.00142 -0.00046 31 3 C 1S 0.00003 0.99275 -0.01889 -0.03920 -0.18850 32 2S -0.00008 0.05018 -0.00143 0.07803 0.36555 33 2PX -0.00022 -0.00044 0.00049 -0.03164 -0.03697 34 2PY -0.00003 -0.00006 0.00007 -0.00429 -0.00501 35 2PZ -0.00009 -0.00017 0.00019 -0.01216 -0.01421 36 3S -0.00128 -0.01931 0.01049 -0.03238 0.36483 37 3PX 0.00027 0.00197 -0.00430 0.03334 -0.01444 38 3PY 0.00004 0.00027 -0.00058 0.00452 -0.00196 39 3PZ 0.00010 0.00076 -0.00165 0.01281 -0.00555 40 4XX 0.00045 -0.00908 -0.00072 0.00517 -0.00204 41 4YY 0.00006 -0.00913 -0.00005 -0.00100 -0.00022 42 4ZZ 0.00011 -0.00912 -0.00014 -0.00018 -0.00046 43 4XY 0.00006 0.00001 -0.00011 0.00098 -0.00029 44 4XZ 0.00017 0.00002 -0.00030 0.00279 -0.00082 45 4YZ 0.00002 0.00000 -0.00004 0.00038 -0.00011 46 4 H 1S 0.00003 0.00004 -0.00030 0.01984 0.11518 47 2S 0.00008 0.00272 0.00014 -0.00071 0.02128 48 5 H 1S 0.00003 0.00004 -0.00030 0.01984 0.11518 49 2S 0.00008 0.00272 0.00014 -0.00071 0.02128 50 6 H 1S 0.00003 0.00004 -0.00030 0.01984 0.11518 51 2S 0.00008 0.00272 0.00014 -0.00071 0.02128 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.51702 -0.46481 -0.46481 -0.35828 -0.32637 1 1 C 1S 0.11488 0.00000 0.00000 -0.06588 0.00000 2 2S -0.24959 0.00000 0.00000 0.13527 0.00000 3 2PX -0.24950 0.00908 -0.06413 -0.23557 -0.01336 4 2PY -0.03382 0.15283 0.07501 -0.03193 0.36625 5 2PZ -0.09589 -0.07751 0.14039 -0.09054 -0.09440 6 3S -0.24173 0.00001 0.00000 0.09844 0.00000 7 3PX -0.01382 0.00373 -0.02640 0.12189 -0.00800 8 3PY -0.00187 0.06293 0.03088 0.01652 0.21917 9 3PZ -0.00531 -0.03192 0.05781 0.04685 -0.05650 10 4XX 0.00511 0.00089 -0.00529 -0.01960 0.00145 11 4YY 0.00624 0.00109 0.00171 -0.00471 -0.00545 12 4ZZ 0.00609 -0.00198 0.00358 -0.00667 0.00400 13 4XY -0.00018 0.00698 0.00275 -0.00237 -0.02389 14 4XZ -0.00051 -0.00382 0.00574 -0.00673 0.00675 15 4YZ -0.00007 0.00326 0.00286 -0.00091 -0.00915 16 2 N 1S -0.06275 0.00000 0.00000 0.11326 0.00000 17 2S 0.12952 0.00000 0.00000 -0.24661 0.00000 18 2PX -0.02406 0.00490 -0.03463 0.46691 -0.01601 19 2PY -0.00326 0.08254 0.04051 0.06329 0.43856 20 2PZ -0.00925 -0.04186 0.07582 0.17945 -0.11304 21 3S 0.21280 -0.00001 0.00000 -0.35726 -0.00001 22 3PX -0.00777 0.00218 -0.01540 0.27661 -0.00922 23 3PY -0.00105 0.03670 0.01801 0.03750 0.25244 24 3PZ -0.00299 -0.01861 0.03372 0.10631 -0.06507 25 4XX -0.00866 0.00086 -0.00607 0.03824 -0.00182 26 4YY -0.00440 0.00197 0.00095 -0.00481 0.00675 27 4ZZ -0.00496 -0.00282 0.00511 0.00086 -0.00493 28 4XY -0.00068 0.00842 0.00363 0.00686 0.02858 29 4XZ -0.00192 -0.00404 0.00632 0.01946 -0.00780 30 4YZ -0.00026 0.00263 0.00261 0.00264 0.01001 31 3 C 1S -0.04067 0.00000 0.00000 0.01365 0.00000 32 2S 0.08203 0.00000 0.00000 -0.02437 0.00000 33 2PX 0.37232 0.02319 -0.16386 0.11669 0.00498 34 2PY 0.05047 0.39054 0.19168 0.01582 -0.13655 35 2PZ 0.14310 -0.19807 0.35875 0.04485 0.03520 36 3S 0.06702 0.00001 0.00000 -0.17787 0.00000 37 3PX 0.16660 0.01086 -0.07678 0.11679 0.00279 38 3PY 0.02258 0.18299 0.08981 0.01583 -0.07650 39 3PZ 0.06403 -0.09281 0.16809 0.04489 0.01972 40 4XX -0.01936 0.00287 -0.00490 0.00195 0.00012 41 4YY 0.01362 -0.00817 0.01450 0.00404 -0.00116 42 4ZZ 0.00927 0.00530 -0.00960 0.00376 0.00104 43 4XY -0.00526 0.00119 -0.00341 -0.00033 -0.01376 44 4XZ -0.01491 -0.00803 0.00875 -0.00094 0.00630 45 4YZ -0.00202 0.01732 0.01135 -0.00013 -0.01348 46 4 H 1S 0.11925 0.12102 -0.21920 0.02169 -0.03088 47 2S 0.07137 0.08718 -0.15790 0.02321 -0.03147 48 5 H 1S 0.11924 0.12933 0.21441 0.02169 -0.08111 49 2S 0.07137 0.09316 0.15445 0.02321 -0.08267 50 6 H 1S 0.11924 -0.25035 0.00480 0.02169 0.11199 51 2S 0.07137 -0.18034 0.00345 0.02321 0.11414 11 12 13 14 15 (A)--O (A)--V 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0.00135 14 4XZ 0.00000 0.00000 0.00000 0.00142 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00027 16 2 N 1S 0.00002 0.00004 -0.00004 -0.00036 -0.00001 17 2S -0.00099 -0.00089 0.00025 0.00205 0.00004 18 2PX -0.00146 -0.00150 0.00010 0.00085 0.00007 19 2PY 0.00012 -0.00003 0.00442 0.00007 0.00069 20 2PZ -0.00024 0.00047 0.00007 0.00187 0.00003 21 3S -0.00318 -0.00200 0.00013 0.00106 0.00002 22 3PX -0.00242 -0.00174 0.00001 0.00005 0.00001 23 3PY -0.00010 -0.00003 0.00237 0.00001 0.00037 24 3PZ -0.00040 -0.00084 0.00001 0.00162 0.00003 25 4XX -0.00013 -0.00009 0.00001 0.00007 0.00001 26 4YY 0.00008 0.00004 0.00001 -0.00003 0.00000 27 4ZZ 0.00004 -0.00001 0.00000 0.00005 0.00000 28 4XY 0.00002 -0.00001 0.00040 0.00001 0.00009 29 4XZ -0.00007 0.00007 0.00001 0.00015 0.00000 30 4YZ 0.00000 0.00000 0.00008 0.00000 -0.00002 31 3 C 1S 0.00000 0.00000 -0.00001 -0.00006 0.00000 32 2S -0.00022 -0.00013 0.00009 0.00071 0.00001 33 2PX -0.00043 -0.00018 0.00014 0.00120 0.00005 34 2PY 0.00002 0.00000 0.00148 0.00005 0.00028 35 2PZ -0.00011 -0.00001 0.00005 0.00040 0.00001 36 3S 0.00048 0.00087 0.00004 0.00030 0.00001 37 3PX 0.00022 0.00077 0.00002 0.00013 0.00001 38 3PY -0.00005 0.00001 0.00091 0.00001 0.00017 39 3PZ -0.00005 -0.00033 0.00001 0.00053 0.00001 40 4XX -0.00005 -0.00014 0.00000 -0.00010 -0.00001 41 4YY 0.00001 0.00002 0.00000 0.00003 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00001 -0.00012 -0.00001 -0.00002 44 4XZ -0.00002 0.00000 -0.00001 -0.00004 0.00000 45 4YZ 0.00000 0.00000 -0.00009 0.00000 0.00000 46 4 H 1S 0.00000 -0.00001 0.00001 0.00003 0.00000 47 2S 0.00001 -0.00033 0.00001 0.00012 0.00000 48 5 H 1S 0.00001 0.00002 0.00008 0.00005 0.00004 49 2S 0.00023 0.00028 0.00025 0.00012 0.00012 50 6 H 1S -0.00001 0.00002 0.00006 0.00007 0.00002 51 2S -0.00007 0.00028 0.00021 0.00018 0.00006 16 17 18 19 20 16 2 N 1S 2.07597 17 2S -0.03206 0.43587 18 2PX 0.00000 0.00000 0.56942 19 2PY 0.00000 0.00000 0.00000 0.43052 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44882 21 3S -0.04636 0.44754 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.16899 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.12752 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13299 25 4XX -0.00033 -0.01119 0.00000 0.00000 0.00000 26 4YY -0.00050 -0.00858 0.00000 0.00000 0.00000 27 4ZZ -0.00048 -0.00892 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00004 0.00000 -0.00001 33 2PX 0.00000 -0.00003 -0.00020 -0.00001 -0.00005 34 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 35 2PZ 0.00000 -0.00001 -0.00005 0.00000 0.00001 36 3S 0.00002 -0.00032 -0.00572 -0.00011 -0.00084 37 3PX 0.00007 -0.00095 -0.00742 -0.00021 -0.00172 38 3PY 0.00000 -0.00002 -0.00021 -0.00038 -0.00003 39 3PZ 0.00001 -0.00014 -0.00172 -0.00003 -0.00002 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 -0.00008 0.00000 0.00002 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00001 0.00023 -0.00018 -0.00011 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00001 0.00013 -0.00009 -0.00011 21 22 23 24 25 21 3S 0.77491 22 3PX 0.00000 0.18747 23 3PY 0.00000 0.00000 0.14037 24 3PZ 0.00000 0.00000 0.00000 0.14658 25 4XX -0.01751 0.00000 0.00000 0.00000 0.00406 26 4YY -0.01079 0.00000 0.00000 0.00000 -0.00016 27 4ZZ -0.01168 0.00000 0.00000 0.00000 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00005 0.00000 0.00001 0.00000 32 2S 0.00019 -0.00099 -0.00002 -0.00015 -0.00001 33 2PX -0.00178 -0.00391 -0.00015 -0.00120 -0.00001 34 2PY -0.00003 -0.00015 -0.00045 -0.00002 0.00000 35 2PZ -0.00026 -0.00120 -0.00002 -0.00001 0.00000 36 3S 0.00150 -0.02180 -0.00040 -0.00322 -0.00074 37 3PX -0.00438 -0.01874 -0.00063 -0.00510 -0.00073 38 3PY -0.00008 -0.00063 -0.00206 -0.00009 -0.00002 39 3PZ -0.00065 -0.00510 -0.00009 -0.00046 -0.00016 40 4XX -0.00014 0.00002 0.00002 0.00024 0.00000 41 4YY 0.00002 0.00011 0.00000 -0.00002 0.00000 42 4ZZ 0.00002 0.00014 0.00000 -0.00002 0.00000 43 4XY -0.00001 0.00001 0.00010 0.00001 0.00000 44 4XZ -0.00004 0.00011 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00003 0.00000 0.00000 46 4 H 1S 0.00004 -0.00004 0.00000 0.00001 0.00000 47 2S 0.00024 -0.00048 -0.00001 0.00014 -0.00003 48 5 H 1S 0.00004 0.00015 -0.00011 -0.00007 0.00000 49 2S 0.00024 0.00168 -0.00127 -0.00075 0.00003 50 6 H 1S 0.00004 0.00009 -0.00006 -0.00007 0.00000 51 2S 0.00024 0.00102 -0.00062 -0.00075 0.00001 26 27 28 29 30 26 4YY 0.00105 27 4ZZ 0.00025 0.00143 28 4XY 0.00000 0.00000 0.00198 29 4XZ 0.00000 0.00000 0.00000 0.00225 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00032 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00015 0.00010 -0.00002 -0.00018 0.00000 37 3PX 0.00026 0.00018 -0.00003 -0.00022 -0.00001 38 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 39 3PZ 0.00004 0.00003 -0.00001 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S -0.00001 -0.00001 -0.00001 -0.00001 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00001 -0.00001 -0.00001 0.00000 31 32 33 34 35 31 3 C 1S 2.04963 32 2S -0.01130 0.29912 33 2PX 0.00000 0.00000 0.36967 34 2PY 0.00000 0.00000 0.00000 0.42340 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.41632 36 3S -0.03391 0.22692 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10205 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.11513 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.11341 40 4XX -0.00127 -0.00345 0.00000 0.00000 0.00000 41 4YY -0.00150 0.00057 0.00000 0.00000 0.00000 42 4ZZ -0.00147 0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00173 0.02867 0.04141 0.00076 0.05611 47 2S -0.00071 0.01247 0.02160 0.00040 0.03138 48 5 H 1S -0.00173 0.02867 0.00018 0.06716 0.03093 49 2S -0.00071 0.01247 0.00001 0.03674 0.01662 50 6 H 1S -0.00173 0.02867 0.00672 0.06063 0.03094 51 2S -0.00071 0.01247 0.00321 0.03354 0.01663 36 37 38 39 40 36 3S 0.34153 37 3PX 0.00000 0.09928 38 3PY 0.00000 0.00000 0.09697 39 3PZ 0.00000 0.00000 0.00000 0.09728 40 4XX -0.00301 0.00000 0.00000 0.00000 0.00132 41 4YY 0.00040 0.00000 0.00000 0.00000 -0.00024 42 4ZZ -0.00005 0.00000 0.00000 0.00000 -0.00005 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.03416 0.02873 0.00053 0.03749 0.00016 47 2S 0.01179 0.02333 0.00043 0.03323 0.00072 48 5 H 1S 0.03416 0.00018 0.04544 0.02113 -0.00095 49 2S 0.01179 0.00004 0.03915 0.01780 -0.00202 50 6 H 1S 0.03416 0.00486 0.04076 0.02113 -0.00097 51 2S 0.01179 0.00356 0.03562 0.01780 -0.00161 41 42 43 44 45 41 4YY 0.00125 42 4ZZ 0.00005 0.00064 43 4XY 0.00000 0.00000 0.00046 44 4XZ 0.00000 0.00000 0.00000 0.00129 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00130 46 4 H 1S -0.00079 0.00210 0.00004 0.00379 0.00007 47 2S -0.00198 0.00177 0.00001 0.00071 0.00001 48 5 H 1S 0.00308 -0.00001 0.00000 -0.00001 0.00325 49 2S 0.00265 -0.00003 0.00000 0.00000 0.00063 50 6 H 1S 0.00250 -0.00001 0.00060 0.00024 0.00301 51 2S 0.00212 -0.00003 0.00013 0.00006 0.00057 46 47 48 49 50 46 4 H 1S 0.20886 47 2S 0.09250 0.10506 48 5 H 1S -0.00036 -0.00538 0.20886 49 2S -0.00538 -0.01379 0.09250 0.10506 50 6 H 1S -0.00036 -0.00538 -0.00036 -0.00538 0.20886 51 2S -0.00538 -0.01379 -0.00538 -0.01379 0.09250 51 51 2S 0.10506 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.73436 3 2PX 0.78155 4 2PY 0.59228 5 2PZ 0.61722 6 3S 0.33760 7 3PX -0.01589 8 3PY 0.33177 9 3PZ 0.28597 10 4XX 0.01051 11 4YY -0.02572 12 4ZZ -0.02043 13 4XY 0.01231 14 4XZ 0.01261 15 4YZ 0.00238 16 2 N 1S 1.99282 17 2S 0.84562 18 2PX 0.90034 19 2PY 0.66528 20 2PZ 0.69626 21 3S 1.11003 22 3PX 0.44770 23 3PY 0.40836 24 3PZ 0.41354 25 4XX -0.01151 26 4YY -0.01967 27 4ZZ -0.01813 28 4XY 0.01172 29 4XZ 0.01212 30 4YZ 0.00191 31 3 C 1S 1.99183 32 2S 0.67761 33 2PX 0.67866 34 2PY 0.74480 35 2PZ 0.73608 36 3S 0.63322 37 3PX 0.29666 38 3PY 0.37169 39 3PZ 0.36180 40 4XX -0.00159 41 4YY 0.00567 42 4ZZ 0.00165 43 4XY 0.00359 44 4XZ 0.00979 45 4YZ 0.00924 46 4 H 1S 0.51727 47 2S 0.27417 48 5 H 1S 0.51727 49 2S 0.27417 50 6 H 1S 0.51727 51 2S 0.27417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.539554 0.871786 0.309601 -0.024115 -0.024116 -0.024115 2 N 0.871786 6.678062 -0.092949 -0.000170 -0.000170 -0.000170 3 C 0.309601 -0.092949 5.204111 0.366645 0.366644 0.366644 4 H -0.024115 -0.000170 0.366645 0.498909 -0.024915 -0.024914 5 H -0.024116 -0.000170 0.366644 -0.024915 0.498910 -0.024914 6 H -0.024115 -0.000170 0.366644 -0.024914 -0.024914 0.498909 Mulliken atomic charges: 1 1 C 0.351405 2 N -0.456389 3 C -0.520696 4 H 0.208560 5 H 0.208560 6 H 0.208560 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.351405 2 N -0.456389 3 C 0.104984 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.115494 2 N -0.306383 3 C 0.084122 4 H 0.035596 5 H 0.035583 6 H 0.035588 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.115494 2 N -0.306383 3 C 0.190889 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 161.5985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5317 Y= 0.4787 Z= 1.3574 Tot= 3.8137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.9205 YY= -17.2926 ZZ= -17.6389 XY= -0.3629 XZ= -1.0289 YZ= -0.1395 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6365 YY= 0.9914 ZZ= 0.6451 XY= -0.3629 XZ= -1.0289 YZ= -0.1395 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.4232 YYY= 0.4922 ZZZ= 1.3359 XYY= 1.2826 XXY= 0.9591 XXZ= 2.4344 XZZ= 2.4209 YZZ= 0.3281 YYZ= 1.2748 XYZ= 0.1602 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -152.2617 YYYY= -24.5007 ZZZZ= -40.9653 XXXY= -9.5489 XXXZ= -28.3912 YYYX= -8.0934 YYYZ= -2.6207 ZZZX= -23.3689 ZZZY= -3.1678 XXYY= -27.8378 XXZZ= -30.9990 YYZZ= -9.8135 XXYZ= -2.1166 YYXZ= -6.5575 ZZXY= -2.9255 N-N= 5.829148961037D+01 E-N=-4.247448605861D+02 KE= 1.314714725453D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.33318 21.96268 2 (A)--O -10.24039 15.88164 3 (A)--O -10.23175 15.87553 4 (A)--O -0.90251 2.24059 5 (A)--O -0.77692 1.47899 6 (A)--O -0.51702 1.46226 7 (A)--O -0.46481 0.98643 8 (A)--O -0.46481 0.98643 9 (A)--O -0.35828 1.99568 10 (A)--O -0.32637 1.43275 11 (A)--O -0.32637 1.43275 12 (A)--V 0.03656 1.52745 13 (A)--V 0.03656 1.52745 14 (A)--V 0.08380 1.05390 15 (A)--V 0.16046 1.11852 16 (A)--V 0.16046 1.11850 17 (A)--V 0.18492 1.87072 18 (A)--V 0.28377 1.15420 19 (A)--V 0.52794 1.85978 20 (A)--V 0.52794 1.85978 21 (A)--V 0.57773 2.18706 22 (A)--V 0.62746 1.89627 23 (A)--V 0.62746 1.89628 24 (A)--V 0.68082 1.81555 25 (A)--V 0.78898 2.37515 26 (A)--V 0.80859 2.74333 27 (A)--V 0.80859 2.74336 28 (A)--V 0.84938 2.40024 29 (A)--V 0.84938 2.40024 30 (A)--V 0.88477 2.95494 31 (A)--V 1.04716 3.44255 32 (A)--V 1.37749 2.50162 33 (A)--V 1.40405 2.68511 34 (A)--V 1.40405 2.68511 35 (A)--V 1.52267 2.61768 36 (A)--V 1.52267 2.61768 37 (A)--V 1.60074 2.64830 38 (A)--V 1.89019 3.13583 39 (A)--V 1.89019 3.13584 40 (A)--V 1.96238 3.11523 41 (A)--V 1.96238 3.11524 42 (A)--V 2.14574 3.87242 43 (A)--V 2.20458 3.59841 44 (A)--V 2.20459 3.59842 45 (A)--V 2.74286 4.54402 46 (A)--V 2.75282 4.11308 47 (A)--V 2.75282 4.11308 48 (A)--V 3.17126 6.35736 49 (A)--V 3.99379 10.22483 50 (A)--V 4.10103 10.30102 51 (A)--V 4.54780 10.28546 Total kinetic energy from orbitals= 1.314714725453D+02 Exact polarizability: 31.703 1.937 17.676 5.492 0.745 19.524 Approx polarizability: 52.098 3.952 23.482 11.204 1.519 27.252 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000739242 0.000001780 -0.000001395 2 7 -0.000399270 -0.000001843 0.000001071 3 6 -0.000301798 -0.000001838 -0.000006739 4 1 -0.000008294 0.000155294 0.000000820 5 1 -0.000014489 -0.000073992 -0.000131040 6 1 -0.000015390 -0.000079402 0.000137283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739242 RMS 0.000219781 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000739( 1) 0.000002( 7) -0.000001( 13) 2 N -0.000399( 2) -0.000002( 8) 0.000001( 14) 3 C -0.000302( 3) -0.000002( 9) -0.000007( 15) 4 H -0.000008( 4) 0.000155( 10) 0.000001( 16) 5 H -0.000014( 5) -0.000074( 11) -0.000131( 17) 6 H -0.000015( 6) -0.000079( 12) 0.000137( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000739242 RMS 0.000219781 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. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2914896104 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 58.2914896104 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= 1452663. SCF Done: E(RB+HF-LYP) = -132.752358825 A.U. after 9 cycles Convg = 0.2984D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 **** Warning!!: The largest alpha MO coefficient is 0.10470480D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 1310092. 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. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 22.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33233 -10.24322 -10.23044 -0.90140 -0.77890 Alpha occ. eigenvalues -- -0.51888 -0.46747 -0.46719 -0.35600 -0.32546 Alpha occ. eigenvalues -- -0.32540 Alpha virt. eigenvalues -- 0.03656 0.03676 0.08008 0.15701 0.15801 Alpha virt. eigenvalues -- 0.18314 0.28233 0.52719 0.52746 0.57872 Alpha virt. eigenvalues -- 0.62623 0.62660 0.68387 0.78768 0.80785 Alpha virt. eigenvalues -- 0.80829 0.84857 0.84888 0.88194 1.04658 Alpha virt. eigenvalues -- 1.37670 1.40352 1.40353 1.52382 1.52383 Alpha virt. eigenvalues -- 1.60108 1.89001 1.89004 1.96323 1.96327 Alpha virt. eigenvalues -- 2.14410 2.20248 2.20256 2.74468 2.75353 Alpha virt. eigenvalues -- 2.75353 3.17181 3.99510 4.10005 4.54715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.544387 0.866431 0.310497 -0.024151 -0.023906 -0.023994 2 N 0.866431 6.672584 -0.092707 -0.000152 -0.000183 -0.000172 3 C 0.310497 -0.092707 5.202756 0.365770 0.366707 0.366378 4 H -0.024151 -0.000152 0.365770 0.508035 -0.025570 -0.025778 5 H -0.023906 -0.000183 0.366707 -0.025570 0.500861 -0.025201 6 H -0.023994 -0.000172 0.366378 -0.025778 -0.025201 0.503435 Mulliken atomic charges: 1 1 C 0.350736 2 N -0.445802 3 C -0.519402 4 H 0.201845 5 H 0.207291 6 H 0.205331 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.350736 2 N -0.445802 3 C 0.095065 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.102369 2 N -0.288773 3 C 0.094054 4 H 0.028340 5 H 0.032807 6 H 0.031202 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.102369 2 N -0.288773 3 C 0.186404 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 161.6193 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3794 Y= 0.4694 Z= 1.3311 Tot= 3.6623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.9258 YY= -17.3048 ZZ= -17.6494 XY= -0.3567 XZ= -1.0045 YZ= -0.1316 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6324 YY= 0.9886 ZZ= 0.6439 XY= -0.3567 XZ= -1.0045 YZ= -0.1316 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7591 YYY= 0.4769 ZZZ= 1.2770 XYY= 1.1939 XXY= 0.9123 XXZ= 2.3316 XZZ= 2.2909 YZZ= 0.3225 YYZ= 1.2446 XYZ= 0.1603 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -152.4155 YYYY= -24.5398 ZZZZ= -40.9964 XXXY= -9.5455 XXXZ= -28.2881 YYYX= -8.0844 YYYZ= -2.6142 ZZZX= -23.3529 ZZZY= -3.1531 XXYY= -27.8657 XXZZ= -31.0482 YYZZ= -9.8406 XXYZ= -2.0894 YYXZ= -6.5691 ZZXY= -2.9183 N-N= 5.829148961037D+01 E-N=-4.247320817680D+02 KE= 1.314720963639D+02 Exact polarizability: 31.693 1.929 17.699 5.455 0.733 19.554 Approx polarizability: 52.125 3.946 23.510 11.171 1.506 27.291 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000988097 -0.000113671 -0.000328473 2 7 0.000884537 0.000039869 0.000118108 3 6 0.000182940 0.000061371 0.000159247 4 1 0.000078538 0.000036893 -0.000239076 5 1 -0.000099398 0.000148239 0.000127110 6 1 -0.000058520 -0.000172700 0.000163084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988097 RMS 0.000344015 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. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2914896104 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 58.2914896104 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= 1452663. SCF Done: E(RB+HF-LYP) = -132.757610247 A.U. after 9 cycles Convg = 0.2910D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 **** Warning!!: The largest alpha MO coefficient is 0.10424774D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 1310092. 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. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 22.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33406 -10.23758 -10.23307 -0.90365 -0.77497 Alpha occ. eigenvalues -- -0.51517 -0.46246 -0.46219 -0.36055 -0.32733 Alpha occ. eigenvalues -- -0.32727 Alpha virt. eigenvalues -- 0.03631 0.03649 0.08745 0.16295 0.16399 Alpha virt. eigenvalues -- 0.18665 0.28523 0.52836 0.52860 0.57671 Alpha virt. eigenvalues -- 0.62836 0.62874 0.67783 0.79027 0.80854 Alpha virt. eigenvalues -- 0.80887 0.85023 0.85065 0.88758 1.04777 Alpha virt. eigenvalues -- 1.37826 1.40455 1.40456 1.52150 1.52150 Alpha virt. eigenvalues -- 1.60042 1.89033 1.89036 1.96150 1.96153 Alpha virt. eigenvalues -- 2.14738 2.20661 2.20669 2.74103 2.75210 Alpha virt. eigenvalues -- 2.75210 3.17071 3.99244 4.10203 4.54846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.535062 0.876898 0.308569 -0.024073 -0.024320 -0.024231 2 N 0.876898 6.683811 -0.093227 -0.000186 -0.000158 -0.000168 3 C 0.308569 -0.093227 5.205834 0.367395 0.366563 0.366872 4 H -0.024073 -0.000186 0.367395 0.489961 -0.024272 -0.024068 5 H -0.024320 -0.000158 0.366563 -0.024272 0.496975 -0.024633 6 H -0.024231 -0.000168 0.366872 -0.024068 -0.024633 0.494435 Mulliken atomic charges: 1 1 C 0.352095 2 N -0.466969 3 C -0.522006 4 H 0.215243 5 H 0.209844 6 H 0.211793 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.352095 2 N -0.466969 3 C 0.114874 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.128719 2 N -0.324051 3 C 0.074083 4 H 0.042841 5 H 0.038401 6 H 0.040006 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.128719 2 N -0.324051 3 C 0.195332 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 161.5786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6840 Y= 0.4880 Z= 1.3838 Tot= 3.9655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.9160 YY= -17.2806 ZZ= -17.6286 XY= -0.3691 XZ= -1.0532 YZ= -0.1473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6410 YY= 0.9945 ZZ= 0.6465 XY= -0.3691 XZ= -1.0532 YZ= -0.1473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.0867 YYY= 0.5076 ZZZ= 1.3951 XYY= 1.3712 XXY= 1.0058 XXZ= 2.5377 XZZ= 2.5508 YZZ= 0.3338 YYZ= 1.3051 XYZ= 0.1602 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -152.1169 YYYY= -24.4621 ZZZZ= -40.9350 XXXY= -9.5529 XXXZ= -28.4945 YYYX= -8.1026 YYYZ= -2.6270 ZZZX= -23.3850 ZZZY= -3.1823 XXYY= -27.8108 XXZZ= -30.9513 YYZZ= -9.7867 XXYZ= -2.1437 YYXZ= -6.5459 ZZXY= -2.9328 N-N= 5.829148961037D+01 E-N=-4.247575168773D+02 KE= 1.314708066829D+02 Exact polarizability: 31.719 1.946 17.652 5.531 0.756 19.493 Approx polarizability: 52.080 3.959 23.454 11.239 1.532 27.214 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000328966 -0.000064353 -0.000188527 2 7 -0.000206466 0.000054752 0.000160213 3 6 0.000345236 0.000026872 0.000061428 4 1 0.000069511 -0.000020468 -0.000056699 5 1 0.000043061 0.000113173 0.000023786 6 1 0.000077623 -0.000109976 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345236 RMS 0.000146191 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. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2914896104 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 58.2914896104 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= 1452663. SCF Done: E(RB+HF-LYP) = -132.754603574 A.U. after 8 cycles Convg = 0.4490D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 **** Warning!!: The largest alpha MO coefficient is 0.10451309D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 1310092. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 22.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33307 -10.24078 -10.23157 -0.90237 -0.77720 Alpha occ. eigenvalues -- -0.51728 -0.46552 -0.46478 -0.35798 -0.32632 Alpha occ. eigenvalues -- -0.32617 Alpha virt. eigenvalues -- 0.03632 0.03682 0.08324 0.15874 0.16142 Alpha virt. eigenvalues -- 0.18468 0.28357 0.52752 0.52819 0.57785 Alpha virt. eigenvalues -- 0.62682 0.62781 0.68124 0.78878 0.80802 Alpha virt. eigenvalues -- 0.80905 0.84879 0.84973 0.88442 1.04708 Alpha virt. eigenvalues -- 1.37739 1.40395 1.40400 1.52282 1.52282 Alpha virt. eigenvalues -- 1.60078 1.89013 1.89020 1.96244 1.96255 Alpha virt. eigenvalues -- 2.14551 2.20420 2.20440 2.74310 2.75291 Alpha virt. eigenvalues -- 2.75291 3.17133 3.99397 4.10090 4.54771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.540330 0.870951 0.309724 -0.024121 -0.024423 -0.023769 2 N 0.870951 6.677435 -0.092929 -0.000167 -0.000131 -0.000211 3 C 0.309724 -0.092929 5.204011 0.366541 0.365391 0.367753 4 H -0.024121 -0.000167 0.366541 0.500129 -0.025781 -0.024260 5 H -0.024423 -0.000131 0.365391 -0.025781 0.508869 -0.024949 6 H -0.023769 -0.000211 0.367753 -0.024260 -0.024949 0.489987 Mulliken atomic charges: 1 1 C 0.351307 2 N -0.454947 3 C -0.520491 4 H 0.207659 5 H 0.201023 6 H 0.215449 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.351307 2 N -0.454947 3 C 0.103640 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.113718 2 N -0.303993 3 C 0.085459 4 H 0.034633 5 H 0.029163 6 H 0.041019 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.113718 2 N -0.303993 3 C 0.190274 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 161.6016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5223 Y= 0.3938 Z= 1.3537 Tot= 3.7940 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.9112 YY= -17.3045 ZZ= -17.6405 XY= -0.3982 XZ= -1.0212 YZ= -0.1719 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6258 YY= 0.9809 ZZ= 0.6449 XY= -0.3982 XZ= -1.0212 YZ= -0.1719 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3935 YYY= 0.3413 ZZZ= 1.3275 XYY= 1.2495 XXY= 0.8075 XXZ= 2.4396 XZZ= 2.4150 YZZ= 0.2392 YYZ= 1.2508 XYZ= 0.0895 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -152.2315 YYYY= -24.5644 ZZZZ= -40.9704 XXXY= -9.6407 XXXZ= -28.3510 YYYX= -8.1954 YYYZ= -2.7118 ZZZX= -23.3548 ZZZY= -3.2576 XXYY= -27.8390 XXZZ= -30.9863 YYZZ= -9.8375 XXYZ= -2.1775 YYXZ= -6.5651 ZZXY= -2.9960 N-N= 5.829148961037D+01 E-N=-4.247430683592D+02 KE= 1.314715435587D+02 Exact polarizability: 31.695 1.961 17.685 5.481 0.792 19.528 Approx polarizability: 52.090 3.990 23.497 11.191 1.578 27.257 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000708390 -0.000241011 -0.000273300 2 7 0.000360000 0.000645592 0.000140179 3 6 0.000294663 -0.000163108 0.000109455 4 1 0.000091918 -0.000194546 -0.000154418 5 1 -0.000049829 0.000120036 0.000197227 6 1 0.000011638 -0.000166962 -0.000019143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708390 RMS 0.000286779 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. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2914896104 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 58.2914896104 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= 1452663. SCF Done: E(RB+HF-LYP) = -132.755315400 A.U. after 8 cycles Convg = 0.9190D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 **** Warning!!: The largest alpha MO coefficient is 0.10445114D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 1310092. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 22.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33331 -10.24001 -10.23193 -0.90267 -0.77666 Alpha occ. eigenvalues -- -0.51678 -0.46484 -0.46410 -0.35859 -0.32657 Alpha occ. eigenvalues -- -0.32643 Alpha virt. eigenvalues -- 0.03629 0.03678 0.08424 0.15956 0.16222 Alpha virt. eigenvalues -- 0.18516 0.28396 0.52768 0.52834 0.57758 Alpha virt. eigenvalues -- 0.62711 0.62810 0.68042 0.78913 0.80813 Alpha virt. eigenvalues -- 0.80911 0.84900 0.84998 0.88519 1.04725 Alpha virt. eigenvalues -- 1.37760 1.40409 1.40414 1.52250 1.52251 Alpha virt. eigenvalues -- 1.60069 1.89018 1.89024 1.96221 1.96231 Alpha virt. eigenvalues -- 2.14596 2.20477 2.20496 2.74260 2.75271 Alpha virt. eigenvalues -- 2.75272 3.17118 3.99361 4.10116 4.54789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.539065 0.872371 0.309463 -0.024110 -0.023812 -0.024467 2 N 0.872371 6.678956 -0.093000 -0.000172 -0.000209 -0.000129 3 C 0.309463 -0.093000 5.204428 0.366761 0.367766 0.365426 4 H -0.024110 -0.000172 0.366761 0.497680 -0.024060 -0.025574 5 H -0.023812 -0.000209 0.367766 -0.024060 0.489131 -0.024872 6 H -0.024467 -0.000129 0.365426 -0.025574 -0.024872 0.507977 Mulliken atomic charges: 1 1 C 0.351491 2 N -0.457816 3 C -0.520844 4 H 0.209475 5 H 0.216056 6 H 0.201639 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.351491 2 N -0.457816 3 C 0.106325 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.117290 2 N -0.308775 3 C 0.082752 4 H 0.036598 5 H 0.041983 6 H 0.030152 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.117290 2 N -0.308775 3 C 0.191484 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 161.5961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5409 Y= 0.5636 Z= 1.3608 Tot= 3.8350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.9298 YY= -17.2813 ZZ= -17.6377 XY= -0.3275 XZ= -1.0369 YZ= -0.1071 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6469 YY= 1.0016 ZZ= 0.6453 XY= -0.3275 XZ= -1.0369 YZ= -0.1071 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.4523 YYY= 0.6428 ZZZ= 1.3435 XYY= 1.3150 XXY= 1.1106 XXZ= 2.4285 XZZ= 2.4263 YZZ= 0.4168 YYZ= 1.2981 XYZ= 0.2307 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -152.2926 YYYY= -24.4396 ZZZZ= -40.9621 XXXY= -9.4569 XXXZ= -28.4325 YYYX= -7.9919 YYYZ= -2.5300 ZZZX= -23.3840 ZZZY= -3.0782 XXYY= -27.8378 XXZZ= -31.0126 YYZZ= -9.7908 XXYZ= -2.0558 YYXZ= -6.5507 ZZXY= -2.8551 N-N= 5.829148961037D+01 E-N=-4.247465147371D+02 KE= 1.314713680942D+02 Exact polarizability: 31.712 1.914 17.665 5.504 0.697 19.519 Approx polarizability: 52.106 3.914 23.468 11.217 1.460 27.247 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000659062 0.000060771 -0.000254369 2 7 0.000374905 -0.000552993 0.000145922 3 6 0.000260122 0.000248868 0.000096242 4 1 0.000034567 0.000212029 -0.000129727 5 1 -0.000009977 0.000155977 -0.000041979 6 1 -0.000000555 -0.000124652 0.000183910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659062 RMS 0.000263291 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. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2914896104 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 58.2914896104 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= 1452663. SCF Done: E(RB+HF-LYP) = -132.753953632 A.U. after 9 cycles Convg = 0.2587D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 **** Warning!!: The largest alpha MO coefficient is 0.10456918D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 1310092. 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. Inv2: IOpt= 1 Iter= 1 AM= 6.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 22.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33286 -10.24148 -10.23125 -0.90209 -0.77769 Alpha occ. eigenvalues -- -0.51774 -0.46613 -0.46543 -0.35741 -0.32608 Alpha occ. eigenvalues -- -0.32594 Alpha virt. eigenvalues -- 0.03637 0.03683 0.08233 0.15806 0.16062 Alpha virt. eigenvalues -- 0.18424 0.28321 0.52739 0.52803 0.57810 Alpha virt. eigenvalues -- 0.62660 0.62751 0.68199 0.78846 0.80793 Alpha virt. eigenvalues -- 0.80894 0.84866 0.84949 0.88372 1.04694 Alpha virt. eigenvalues -- 1.37719 1.40383 1.40387 1.52311 1.52311 Alpha virt. eigenvalues -- 1.60086 1.89010 1.89016 1.96267 1.96276 Alpha virt. eigenvalues -- 2.14511 2.20370 2.20388 2.74355 2.75308 Alpha virt. eigenvalues -- 2.75309 3.17147 3.99430 4.10065 4.54755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.541493 0.869650 0.309956 -0.023725 -0.024257 -0.024257 2 N 0.869650 6.676038 -0.092865 -0.000214 -0.000147 -0.000147 3 C 0.309956 -0.092865 5.203637 0.367750 0.365847 0.365847 4 H -0.023725 -0.000214 0.367750 0.490683 -0.024729 -0.024729 5 H -0.024257 -0.000147 0.365847 -0.024729 0.506075 -0.025979 6 H -0.024257 -0.000147 0.365847 -0.024729 -0.025979 0.506074 Mulliken atomic charges: 1 1 C 0.351140 2 N -0.452315 3 C -0.520172 4 H 0.214965 5 H 0.203191 6 H 0.203190 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.351140 2 N -0.452315 3 C 0.101174 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.110446 2 N -0.299608 3 C 0.087938 4 H 0.040195 5 H 0.030511 6 H 0.030518 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.110446 2 N -0.299608 3 C 0.189162 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 161.6067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5052 Y= 0.4751 Z= 1.2636 Tot= 3.7562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8873 YY= -17.3162 ZZ= -17.6595 XY= -0.3550 XZ= -1.0626 YZ= -0.1440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5997 YY= 0.9715 ZZ= 0.6282 XY= -0.3550 XZ= -1.0626 YZ= -0.1440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3744 YYY= 0.4731 ZZZ= 1.1487 XYY= 1.2368 XXY= 0.9653 XXZ= 2.2404 XZZ= 2.3221 YZZ= 0.3147 YYZ= 1.1999 XYZ= 0.1437 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -152.0514 YYYY= -24.5856 ZZZZ= -41.0610 XXXY= -9.5046 XXXZ= -28.5241 YYYX= -8.0970 YYYZ= -2.6446 ZZZX= -23.4550 ZZZY= -3.1795 XXYY= -27.8702 XXZZ= -31.0062 YYZZ= -9.8733 XXYZ= -2.1186 YYXZ= -6.6158 ZZXY= -2.9183 N-N= 5.829148961037D+01 E-N=-4.247399053282D+02 KE= 1.314717031916D+02 Exact polarizability: 31.666 1.926 17.722 5.523 0.749 19.530 Approx polarizability: 52.061 3.939 23.537 11.252 1.525 27.269 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000751092 -0.000100383 -0.000435325 2 7 0.000344951 0.000045664 0.000727988 3 6 0.000323074 0.000050591 -0.000082249 4 1 0.000019204 0.000001775 -0.000152326 5 1 -0.000002812 0.000261529 -0.000031731 6 1 0.000066674 -0.000259176 -0.000026357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751092 RMS 0.000306754 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. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2914896104 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 58.2914896104 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= 1452663. SCF Done: E(RB+HF-LYP) = -132.755971942 A.U. after 9 cycles Convg = 0.2516D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 **** Warning!!: The largest alpha MO coefficient is 0.10439351D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 1310092. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 22.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33352 -10.23931 -10.23226 -0.90295 -0.77618 Alpha occ. eigenvalues -- -0.51631 -0.46420 -0.46351 -0.35916 -0.32680 Alpha occ. eigenvalues -- -0.32666 Alpha virt. eigenvalues -- 0.03627 0.03673 0.08516 0.16039 0.16287 Alpha virt. eigenvalues -- 0.18559 0.28432 0.52784 0.52846 0.57733 Alpha virt. eigenvalues -- 0.62740 0.62835 0.67967 0.78945 0.80824 Alpha virt. eigenvalues -- 0.80912 0.84924 0.85023 0.88588 1.04740 Alpha virt. eigenvalues -- 1.37779 1.40422 1.40427 1.52221 1.52222 Alpha virt. eigenvalues -- 1.60061 1.89022 1.89028 1.96200 1.96209 Alpha virt. eigenvalues -- 2.14637 2.20528 2.20547 2.74215 2.75254 Alpha virt. eigenvalues -- 2.75254 3.17105 3.99327 4.10141 4.54805 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.537909 0.873673 0.309215 -0.024511 -0.023974 -0.023974 2 N 0.873673 6.680353 -0.093065 -0.000127 -0.000192 -0.000192 3 C 0.309215 -0.093065 5.204821 0.365442 0.367380 0.367380 4 H -0.024511 -0.000127 0.365442 0.507258 -0.025097 -0.025097 5 H -0.023974 -0.000192 0.367380 -0.025097 0.491838 -0.023869 6 H -0.023974 -0.000192 0.367380 -0.025097 -0.023869 0.491837 Mulliken atomic charges: 1 1 C 0.351662 2 N -0.460450 3 C -0.521173 4 H 0.202132 5 H 0.213914 6 H 0.213914 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.351662 2 N -0.460450 3 C 0.108787 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.120573 2 N -0.313166 3 C 0.080263 4 H 0.031001 5 H 0.040662 6 H 0.040668 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.120573 2 N -0.313166 3 C 0.192594 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 161.5911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5580 Y= 0.4823 Z= 1.4511 Tot= 3.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.9540 YY= -17.2693 ZZ= -17.6187 XY= -0.3707 XZ= -0.9952 YZ= -0.1349 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6733 YY= 1.0114 ZZ= 0.6619 XY= -0.3707 XZ= -0.9952 YZ= -0.1349 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.4708 YYY= 0.5111 ZZZ= 1.5228 XYY= 1.3280 XXY= 0.9527 XXZ= 2.6284 XZZ= 2.5193 YZZ= 0.3414 YYZ= 1.3494 XYZ= 0.1767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -152.4755 YYYY= -24.4169 ZZZZ= -40.8715 XXXY= -9.5933 XXXZ= -28.2581 YYYX= -8.0901 YYYZ= -2.5969 ZZZX= -23.2833 ZZZY= -3.1562 XXYY= -27.8062 XXZZ= -30.9930 YYZZ= -9.7546 XXYZ= -2.1145 YYXZ= -6.4995 ZZXY= -2.9328 N-N= 5.829148961037D+01 E-N=-4.247496806713D+02 KE= 1.314712076621D+02 Exact polarizability: 31.742 1.949 17.628 5.462 0.740 19.517 Approx polarizability: 52.136 3.965 23.426 11.156 1.512 27.236 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000611189 -0.000081460 -0.000086380 2 7 0.000387074 0.000051402 -0.000456484 3 6 0.000225338 0.000037358 0.000296777 4 1 0.000109772 0.000014054 -0.000146181 5 1 -0.000056437 0.000000259 0.000193442 6 1 -0.000054558 -0.000021613 0.000198825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611189 RMS 0.000236401 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= 1 Difference= 2.0541260224D-04 Isotropic polarizability= 22.97 Bohr**3. 1 2 3 1 0.317044D+02 2 0.193734D+01 0.176751D+02 3 0.549262D+01 0.744584D+00 0.195233D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.9898755395D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 2.1292467467D-04 Max difference in off-diagonal hyperpolarizabilities= 1.5525246943D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.676259D+01 K= 2 block: 1 2 1 -0.452669D+01 2 0.124571D+02 0.529924D+01 K= 3 block: 1 2 3 1 -0.201854D+02 2 -0.623399D+01 0.249643D+02 3 0.160981D+02 0.218104D+01 0.359410D+01 Full mass-weighted force constant matrix: Low frequencies --- -51.8021 -9.5261 -8.1111 -0.0008 -0.0007 -0.0006 Low frequencies --- 387.1634 387.3187 936.9190 Diagonal vibrational polarizability: 0.1567057 0.3008209 0.2818216 Diagonal vibrational hyperpolarizability: 7.2839920 2.4159924 7.6935280 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 -- 387.1604 387.3164 936.9190 Red. masses -- 3.8076 3.8098 4.6020 Frc consts -- 0.3363 0.3367 2.3801 IR Inten -- 0.5528 0.5536 1.8662 Raman Activ -- 3.9235 3.9246 3.3717 Depolar (P) -- 0.7500 0.7500 0.2007 Depolar (U) -- 0.8571 0.8571 0.3343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.24 0.34 -0.13 0.35 0.21 0.18 0.02 0.07 2 7 0.05 0.13 -0.19 0.07 -0.19 -0.12 0.28 0.04 0.11 3 6 0.02 0.04 -0.06 0.02 -0.06 -0.04 -0.39 -0.05 -0.15 4 1 -0.38 0.11 -0.41 -0.19 -0.29 -0.25 -0.44 -0.06 -0.19 5 1 0.06 0.17 -0.25 0.62 -0.17 0.06 -0.45 -0.05 -0.16 6 1 0.53 0.22 -0.06 -0.16 -0.28 -0.25 -0.44 -0.08 -0.16 4 5 6 A A A Frequencies -- 1076.0012 1076.3095 1439.2060 Red. masses -- 1.4431 1.4427 1.2312 Frc consts -- 0.9844 0.9847 1.5025 IR Inten -- 3.3513 3.3463 2.3634 Raman Activ -- 0.1025 0.1035 14.1213 Depolar (P) -- 0.7500 0.7500 0.6060 Depolar (U) -- 0.8571 0.8571 0.7547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.10 -0.03 0.10 0.05 0.00 0.00 0.00 2 7 0.01 0.01 -0.02 0.01 -0.02 -0.01 -0.01 0.00 0.00 3 6 0.04 0.08 -0.13 0.04 -0.13 -0.07 0.13 0.02 0.05 4 1 0.57 -0.09 0.32 0.24 0.35 0.17 -0.40 -0.05 -0.41 5 1 -0.11 -0.19 0.28 -0.69 0.02 -0.21 -0.55 0.13 -0.08 6 1 -0.63 -0.08 -0.01 0.25 0.24 0.35 -0.50 -0.27 -0.07 7 8 9 A A A Frequencies -- 1501.1579 1501.2293 2379.3316 Red. masses -- 1.0392 1.0392 12.5495 Frc consts -- 1.3798 1.3799 41.8586 IR Inten -- 10.1337 10.1340 7.4140 Raman Activ -- 17.4974 17.4973 48.6927 Depolar (P) -- 0.7500 0.7500 0.2939 Depolar (U) -- 0.8571 0.8571 0.4543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.01 -0.01 -0.02 0.74 0.10 0.28 2 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.54 -0.07 -0.21 3 6 0.00 0.04 -0.03 0.02 -0.03 -0.04 -0.09 -0.01 -0.04 4 1 -0.09 -0.60 -0.17 -0.29 0.36 -0.24 -0.05 -0.01 -0.03 5 1 -0.32 -0.30 0.49 0.29 -0.25 0.30 -0.06 0.00 -0.02 6 1 0.34 0.22 0.10 -0.29 0.30 0.56 -0.06 -0.02 -0.02 10 11 12 A A A Frequencies -- 3068.9900 3142.1502 3142.2179 Red. masses -- 1.0340 1.1028 1.1028 Frc consts -- 5.7382 6.4150 6.4154 IR Inten -- 3.2071 1.9816 1.9824 Raman Activ -- 132.9621 69.4551 69.4584 Depolar (P) -- 0.0007 0.7500 0.7500 Depolar (U) -- 0.0014 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 -0.01 -0.02 0.01 0.08 -0.05 -0.03 0.05 0.07 4 1 0.37 0.05 -0.44 -0.32 -0.03 0.37 0.42 0.07 -0.49 5 1 0.02 0.48 0.32 -0.01 -0.25 -0.19 -0.04 -0.62 -0.41 6 1 0.15 -0.45 0.32 0.22 -0.63 0.45 0.02 -0.07 0.07 ------------------- - 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 6 and mass 12.00000 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 Molecular mass: 41.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 11.36728 196.99677 196.99680 X 0.92605 0.00001 -0.37740 Y 0.12553 0.94306 0.30804 Z 0.35592 -0.33263 0.87332 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.61957 0.43967 0.43967 Rotational constants (GHZ): 158.76635 9.16127 9.16127 Zero-point vibrational energy 119853.8 (Joules/Mol) 28.64574 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 557.04 557.26 1348.02 1548.12 1548.57 (Kelvin) 2070.69 2159.83 2159.93 3423.32 4415.59 4520.85 4520.95 Zero-point correction= 0.045650 (Hartree/Particle) Thermal correction to Energy= 0.049244 Thermal correction to Enthalpy= 0.050189 Thermal correction to Gibbs Free Energy= 0.021634 Sum of electronic and zero-point Energies= -132.709278 Sum of electronic and thermal Energies= -132.705684 Sum of electronic and thermal Enthalpies= -132.704739 Sum of electronic and thermal Free Energies= -132.733294 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.901 10.255 60.098 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.062 Rotational 0.889 2.981 20.717 Vibrational 29.124 4.293 2.318 Vibration 1 0.756 1.498 1.011 Vibration 2 0.756 1.497 1.010 Q Log10(Q) Ln(Q) Total Bot 0.111933D-09 -9.951041 -22.913118 Total V=0 0.111279D+12 11.046411 25.435302 Vib (Bot) 0.144136D-20 -20.841227 -47.988698 Vib (Bot) 1 0.464653D+00 -0.332872 -0.766465 Vib (Bot) 2 0.464414D+00 -0.333095 -0.766979 Vib (V=0) 0.143293D+01 0.156225 0.359721 Vib (V=0) 1 0.118257D+01 0.072827 0.167690 Vib (V=0) 2 0.118241D+01 0.072767 0.167553 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.103289D+08 7.014053 16.150453 Rotational 0.751854D+04 3.876134 8.925128 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000739242 0.000001780 -0.000001395 2 7 -0.000399270 -0.000001843 0.000001071 3 6 -0.000301798 -0.000001838 -0.000006739 4 1 -0.000008294 0.000155294 0.000000820 5 1 -0.000014489 -0.000073992 -0.000131040 6 1 -0.000015390 -0.000079402 0.000137283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739242 RMS 0.000219781 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000739( 1) 0.000002( 7) -0.000001( 13) 2 N -0.000399( 2) -0.000002( 8) 0.000001( 14) 3 C -0.000302( 3) -0.000002( 9) -0.000007( 15) 4 H -0.000008( 4) 0.000155( 10) 0.000001( 16) 5 H -0.000014( 5) -0.000074( 11) -0.000131( 17) 6 H -0.000015( 6) -0.000079( 12) 0.000137( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000739242 RMS 0.000219781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 1.60456 Y1 0.00005 0.10845 Z1 0.00003 0.00001 0.10845 X2 -1.26588 -0.00005 -0.00003 1.27223 Y2 -0.00005 -0.03886 -0.00001 0.00005 0.01921 Z2 -0.00003 -0.00001 -0.03886 0.00003 0.00001 X3 -0.27796 0.00001 0.00000 -0.00713 0.00000 Y3 0.00001 -0.07516 0.00000 0.00000 0.01963 Z3 0.00000 0.00001 -0.07515 0.00000 0.00000 X4 -0.02024 0.03560 0.00000 0.00026 -0.00430 Y4 0.00376 0.00573 0.00000 -0.00268 -0.00085 Z4 0.00000 0.00000 -0.00202 0.00000 0.00000 X5 -0.02024 -0.01781 -0.03083 0.00026 0.00215 Y5 -0.00188 -0.00008 0.00335 0.00134 0.00044 Z5 -0.00326 0.00335 0.00379 0.00232 -0.00075 X6 -0.02024 -0.01780 0.03083 0.00026 0.00215 Y6 -0.00188 -0.00008 -0.00335 0.00134 0.00044 Z6 0.00326 -0.00335 0.00379 -0.00232 0.00075 Z2 X3 Y3 Z3 X4 Z2 0.01920 X3 0.00000 0.51664 Y3 0.00000 0.00001 0.55801 Z3 0.01962 0.00002 0.00003 0.55803 X4 0.00000 -0.07719 0.08625 -0.00001 0.08787 Y4 0.00000 0.08531 -0.28849 -0.00003 -0.09494 Z4 0.00087 -0.00002 -0.00005 -0.04653 0.00001 X5 0.00373 -0.07717 -0.04313 -0.07469 0.00465 Y5 -0.00075 -0.04267 -0.10701 -0.10476 -0.01130 Z5 -0.00042 -0.07389 -0.10474 -0.22800 0.00159 X6 -0.00373 -0.07718 -0.04314 0.07469 0.00465 Y6 0.00075 -0.04267 -0.10698 0.10475 -0.01131 Z6 -0.00042 0.07390 0.10476 -0.22798 -0.00159 Y4 Z4 X5 Y5 Z5 Y4 0.30952 Z4 0.00003 0.04527 X5 0.00427 0.01058 0.08787 Y5 -0.01294 -0.02549 0.04748 0.11131 Z5 0.00099 0.00120 0.08223 0.11440 0.24345 X6 0.00428 -0.01058 0.00465 0.00703 -0.00899 Y6 -0.01297 0.02552 0.00703 0.00828 -0.01324 Z6 -0.00098 0.00120 0.00899 0.01324 -0.02002 X6 Y6 Z6 X6 0.08786 Y6 0.04749 0.11131 Z6 -0.08223 -0.11442 0.24343 Eigenvalues --- 0.02620 0.02622 0.09635 0.10132 0.10133 Eigenvalues --- 0.16691 0.16693 0.28595 0.66645 0.74820 Eigenvalues --- 0.74826 2.73255 Angle between quadratic step and forces= 53.43 degrees. Linear search not attempted -- first point. TrRot= -0.000009 0.000006 0.000002 0.000003 -0.000004 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.52964 0.00074 0.00000 0.00045 0.00045 0.53009 Y1 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 Z1 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00004 X2 2.72253 -0.00040 0.00000 0.00014 0.00013 2.72266 Y2 -0.00003 0.00000 0.00000 0.00004 0.00006 0.00004 Z2 0.00001 0.00000 0.00000 0.00003 0.00004 0.00005 X3 -2.23093 -0.00030 0.00000 -0.00065 -0.00066 -2.23158 Y3 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 Z3 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 X4 -2.95003 -0.00001 0.00000 0.00014 0.00012 -2.94992 Y4 1.93900 0.00016 0.00000 0.00067 0.00066 1.93966 Z4 0.00004 0.00000 0.00000 0.00001 0.00000 0.00003 X5 -2.95002 -0.00001 0.00000 -0.00006 -0.00005 -2.95007 Y5 -0.96943 -0.00007 0.00000 -0.00031 -0.00033 -0.96976 Z5 -1.67925 -0.00013 0.00000 -0.00056 -0.00057 -1.67981 X6 -2.94999 -0.00002 0.00000 0.00003 0.00002 -2.94998 Y6 -0.96952 -0.00008 0.00000 -0.00032 -0.00034 -0.96986 Z6 1.67918 0.00014 0.00000 0.00059 0.00058 1.67976 Item Value Threshold Converged? 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NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 3 minutes 13.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 23:49:43 2010.