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= 5672. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------- Dimethylamine ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.49756 0.02062 -1.12885 N -0.48295 0.04387 0.3281 C 0.86615 0.02081 0.87843 H -1.53205 -0.02007 -1.48615 H 0.0585 -0.82486 -1.57881 H -0.04987 0.94674 -1.50995 H -0.99938 -0.76001 0.67903 H 0.81721 -0.01977 1.9718 H 1.3853 0.94693 0.60253 H 1.48939 -0.82466 0.52735 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 -0.497560 0.020624 -1.128845 2 7 0 -0.482945 0.043875 0.328100 3 6 0 0.866145 0.020806 0.878431 4 1 0 -1.532048 -0.020067 -1.486151 5 1 0 0.058497 -0.824859 -1.578807 6 1 0 -0.049867 0.946736 -1.509950 7 1 0 -0.999377 -0.760012 0.679027 8 1 0 0.817214 -0.019770 1.971797 9 1 0 1.385297 0.946932 0.602525 10 1 0 1.489387 -0.824663 0.527346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457204 0.000000 3 C 2.426696 1.457204 0.000000 4 H 1.095212 2.096714 3.368123 0.000000 5 H 1.107478 2.164290 2.721299 1.784968 0.000000 6 H 1.096974 2.093118 2.720440 1.769784 1.776241 7 H 2.032146 1.017883 2.032145 2.349309 2.494217 8 H 3.368122 2.096713 1.095212 4.180483 3.718953 9 H 2.720448 2.093120 1.096974 3.715986 3.107708 10 H 2.721294 2.164290 1.107478 3.718953 2.546238 6 7 8 9 10 6 H 0.000000 7 H 2.933629 0.000000 8 H 3.715983 2.349301 0.000000 9 H 2.553869 2.933629 1.769784 0.000000 10 H 3.107689 2.494220 1.784967 1.776242 0.000000 Stoichiometry C2H7N Framework group C1[X(C2H7N)] Deg. of freedom 24 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 -1.213348 -0.222818 0.020537 2 7 0 0.000000 0.565878 -0.150307 3 6 0 1.213348 -0.222818 0.020537 4 1 0 -2.090242 0.428412 -0.059747 5 1 0 -1.273122 -0.768312 0.982499 6 1 0 -1.276930 -0.967374 -0.782548 7 1 0 0.000001 1.327219 0.525301 8 1 0 2.090241 0.428414 -0.059733 9 1 0 1.276939 -0.967366 -0.782556 10 1 0 1.273116 -0.768321 0.982494 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5244711 9.2872071 8.2030914 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.292895438845 -0.421065387501 0.038809099502 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.292895438845 -0.421065387501 0.038809099502 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.292895438845 -0.421065387501 0.038809099502 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.292895438845 -0.421065387501 0.038809099502 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 0.000000000000 1.069354908015 -0.284039405687 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N2 Shell 6 SP 3 bf 17 - 20 0.000000000000 1.069354908015 -0.284039405687 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N2 Shell 7 SP 1 bf 21 - 24 0.000000000000 1.069354908015 -0.284039405687 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 0.000000000000 1.069354908015 -0.284039405687 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.292894896018 -0.421065736809 0.038808525752 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 2.292894896018 -0.421065736809 0.038808525752 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 2.292894896018 -0.421065736809 0.038808525752 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.292894896018 -0.421065736809 0.038808525752 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.949984697143 0.809580692174 -0.112906246155 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 -3.949984697143 0.809580692174 -0.112906246155 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -2.405851845794 -1.451898948453 1.856654063401 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 -2.405851845794 -1.451898948453 1.856654063401 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -2.413048374970 -1.828071857804 -1.478802166741 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 -2.413048374970 -1.828071857804 -1.478802166741 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 0.000002264167 2.508079752629 0.992675143128 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 0.000002264167 2.508079752629 0.992675143128 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 3.949982539400 0.809585999434 -0.112879769781 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 3.949982539400 0.809585999434 -0.112879769781 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 2.413064603764 -1.828057023861 -1.478815805210 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 2.413064603764 -1.828057023861 -1.478815805210 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 25 S 3 bf 58 - 58 2.405840756365 -1.451916224364 1.856644869644 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 26 S 1 bf 59 - 59 2.405840756365 -1.451916224364 1.856644869644 0.1612777588D+00 0.1000000000D+01 There are 59 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. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.9621727038 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 59 NBsUse= 59 1.00D-06 NBFU= 59 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) 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) 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= 2213372. 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) = -135.162850416 A.U. after 12 cycles Convg = 0.4054D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 59 NOA= 13 NOB= 13 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 1998888. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 29 vectors were produced by pass 4. 7 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 1.86D-15 Conv= 1.00D-12. Inverted reduced A of dimension 156 with in-core refinement. Isotropic polarizability for W= 0.000000 30.03 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31368 -10.19714 -10.19713 -0.89171 -0.69486 Alpha occ. eigenvalues -- -0.62293 -0.48334 -0.43577 -0.42993 -0.38248 Alpha occ. eigenvalues -- -0.36082 -0.35781 -0.21513 Alpha virt. eigenvalues -- 0.08676 0.13296 0.15139 0.15604 0.17099 Alpha virt. eigenvalues -- 0.18886 0.19292 0.21158 0.26805 0.52142 Alpha virt. eigenvalues -- 0.53459 0.58002 0.58854 0.59141 0.73171 Alpha virt. eigenvalues -- 0.75119 0.81608 0.82867 0.85637 0.89783 Alpha virt. eigenvalues -- 0.91973 0.93056 0.95256 0.97718 0.97786 Alpha virt. eigenvalues -- 1.02838 1.37889 1.39512 1.46912 1.52441 Alpha virt. eigenvalues -- 1.81804 1.87824 2.00172 2.04442 2.05801 Alpha virt. eigenvalues -- 2.11819 2.21613 2.23902 2.32697 2.44352 Alpha virt. eigenvalues -- 2.49203 2.63610 2.75175 3.87640 4.23311 Alpha virt. eigenvalues -- 4.29160 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.31368 -10.19714 -10.19713 -0.89171 -0.69486 1 1 C 1S 0.00000 -0.70185 0.70235 -0.08523 -0.14142 2 2S 0.00013 -0.03529 0.03476 0.16143 0.27875 3 2PX 0.00024 -0.00026 0.00015 0.07728 -0.01528 4 2PY 0.00016 0.00001 0.00013 0.04496 0.01702 5 2PZ -0.00006 0.00002 -0.00004 -0.00558 -0.00651 6 3S -0.00007 0.01204 -0.00982 0.08941 0.24905 7 3PX -0.00011 0.00107 0.00037 0.00092 -0.01538 8 3PY -0.00012 -0.00045 -0.00020 0.00049 -0.00402 9 3PZ 0.00030 -0.00010 0.00015 0.00205 0.00873 10 4XX 0.00006 0.00644 -0.00639 0.00915 -0.00353 11 4YY 0.00001 0.00636 -0.00650 0.00052 0.00149 12 4ZZ -0.00002 0.00638 -0.00653 -0.00564 -0.00081 13 4XY 0.00007 0.00003 0.00002 0.00947 -0.00095 14 4XZ -0.00001 0.00000 0.00000 -0.00135 -0.00032 15 4YZ -0.00002 -0.00001 0.00000 -0.00031 -0.00002 16 2 N 1S 0.99273 0.00000 -0.00016 -0.17672 0.00000 17 2S 0.03467 0.00000 -0.00009 0.36624 0.00000 18 2PX 0.00000 -0.00023 0.00000 0.00000 -0.18970 19 2PY -0.00044 0.00000 0.00014 -0.04663 0.00000 20 2PZ 0.00111 0.00000 0.00000 0.07516 0.00000 21 3S 0.00357 0.00000 0.00299 0.36539 0.00000 22 3PX 0.00000 0.00169 0.00000 0.00000 -0.07670 23 3PY 0.00022 0.00000 -0.00032 -0.02104 0.00000 24 3PZ -0.00056 0.00000 -0.00005 0.03898 0.00000 25 4XX -0.00824 0.00000 -0.00058 0.00135 0.00000 26 4YY -0.00819 0.00000 -0.00036 0.00177 0.00000 27 4ZZ -0.00816 0.00000 -0.00004 -0.00699 0.00000 28 4XY 0.00000 0.00027 0.00000 0.00000 0.01427 29 4XZ 0.00000 -0.00007 0.00000 0.00000 -0.00875 30 4YZ 0.00005 0.00000 0.00008 0.00703 0.00000 31 3 C 1S 0.00000 0.70245 0.70175 -0.08523 0.14142 32 2S 0.00013 0.03532 0.03473 0.16143 -0.27875 33 2PX -0.00024 -0.00026 -0.00015 -0.07728 -0.01528 34 2PY 0.00016 -0.00001 0.00013 0.04496 -0.01702 35 2PZ -0.00006 -0.00002 -0.00004 -0.00558 0.00651 36 3S -0.00007 -0.01205 -0.00981 0.08941 -0.24905 37 3PX 0.00011 0.00107 -0.00037 -0.00092 -0.01538 38 3PY -0.00012 0.00045 -0.00020 0.00049 0.00402 39 3PZ 0.00030 0.00010 0.00015 0.00205 -0.00873 40 4XX 0.00006 -0.00645 -0.00638 0.00915 0.00353 41 4YY 0.00001 -0.00637 -0.00650 0.00052 -0.00149 42 4ZZ -0.00002 -0.00638 -0.00652 -0.00564 0.00081 43 4XY -0.00007 0.00003 -0.00002 -0.00947 -0.00095 44 4XZ 0.00001 0.00000 0.00000 0.00135 -0.00032 45 4YZ -0.00002 0.00001 0.00000 -0.00031 0.00002 46 4 H 1S -0.00001 0.00010 -0.00007 0.03450 0.10392 47 2S -0.00006 -0.00147 0.00203 0.00475 0.02815 48 5 H 1S -0.00006 -0.00006 -0.00012 0.03520 0.08775 49 2S -0.00016 -0.00215 0.00167 0.00239 0.01574 50 6 H 1S 0.00001 -0.00006 -0.00011 0.03575 0.09192 51 2S 0.00001 -0.00232 0.00178 0.00520 0.02469 52 7 H 1S 0.00030 0.00000 -0.00010 0.11041 0.00000 53 2S -0.00037 0.00000 0.00036 0.00184 0.00000 54 8 H 1S -0.00001 -0.00010 -0.00007 0.03450 -0.10392 55 2S -0.00006 0.00147 0.00203 0.00475 -0.02815 56 9 H 1S 0.00001 0.00006 -0.00011 0.03575 -0.09192 57 2S 0.00001 0.00232 0.00178 0.00520 -0.02469 58 10 H 1S -0.00006 0.00006 -0.00012 0.03520 -0.08775 59 2S -0.00016 0.00215 0.00167 0.00239 -0.01574 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.62293 -0.48334 -0.43577 -0.42993 -0.38248 1 1 C 1S 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0.00000 -0.00002 -0.00055 0.21426 55 2S 0.00002 -0.00076 -0.00231 0.10818 0.13911 56 9 H 1S 0.00059 0.00000 0.00055 -0.00037 -0.00574 57 2S 0.00570 0.00070 0.00530 -0.00533 -0.01460 58 10 H 1S -0.00009 -0.00001 -0.00036 -0.00050 -0.00727 59 2S -0.00181 -0.00061 -0.00345 -0.00832 -0.02335 56 57 58 59 56 9 H 1S 0.21405 57 2S 0.10864 0.14508 58 10 H 1S -0.00053 -0.00830 0.21469 59 2S -0.00920 -0.03033 0.12304 0.20167 Gross orbital populations: 1 1 1 C 1S 1.99181 2 2S 0.68297 3 2PX 0.67048 4 2PY 0.70461 5 2PZ 0.72246 6 3S 0.58904 7 3PX 0.24009 8 3PY 0.30962 9 3PZ 0.34732 10 4XX 0.00433 11 4YY -0.00007 12 4ZZ 0.00357 13 4XY 0.01367 14 4XZ 0.00538 15 4YZ 0.01471 16 2 N 1S 1.99179 17 2S 0.78177 18 2PX 0.73327 19 2PY 0.78742 20 2PZ 0.97383 21 3S 0.86998 22 3PX 0.30868 23 3PY 0.40908 24 3PZ 0.65033 25 4XX 0.00290 26 4YY 0.00304 27 4ZZ -0.01437 28 4XY 0.00918 29 4XZ 0.00570 30 4YZ 0.01103 31 3 C 1S 1.99181 32 2S 0.68297 33 2PX 0.67048 34 2PY 0.70461 35 2PZ 0.72246 36 3S 0.58904 37 3PX 0.24009 38 3PY 0.30962 39 3PZ 0.34732 40 4XX 0.00433 41 4YY -0.00007 42 4ZZ 0.00357 43 4XY 0.01367 44 4XZ 0.00538 45 4YZ 0.01471 46 4 H 1S 0.53012 47 2S 0.32259 48 5 H 1S 0.52973 49 2S 0.35363 50 6 H 1S 0.52953 51 2S 0.31973 52 7 H 1S 0.51735 53 2S 0.18838 54 8 H 1S 0.53012 55 2S 0.32259 56 9 H 1S 0.52953 57 2S 0.31973 58 10 H 1S 0.52973 59 2S 0.35363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.950377 0.336722 -0.061080 0.380271 0.357625 0.382655 2 N 0.336722 6.791235 0.336722 -0.033435 -0.050775 -0.043443 3 C -0.061080 0.336722 4.950377 0.005707 -0.005831 -0.003390 4 H 0.380271 -0.033435 0.005707 0.569725 -0.039438 -0.026054 5 H 0.357625 -0.050775 -0.005831 -0.039438 0.662437 -0.048350 6 H 0.382655 -0.043443 -0.003390 -0.026054 -0.048350 0.576407 7 H -0.043080 0.314262 -0.043080 -0.003633 -0.004423 0.006542 8 H 0.005707 -0.033434 0.380271 -0.000245 -0.000211 0.000028 9 H -0.003390 -0.043443 0.382655 0.000028 -0.002012 0.006879 10 H -0.005831 -0.050775 0.357625 -0.000211 0.014340 -0.002012 7 8 9 10 1 C -0.043080 0.005707 -0.003390 -0.005831 2 N 0.314262 -0.033434 -0.043443 -0.050775 3 C -0.043080 0.380271 0.382655 0.357625 4 H -0.003633 -0.000245 0.000028 -0.000211 5 H -0.004423 -0.000211 -0.002012 0.014340 6 H 0.006542 0.000028 0.006879 -0.002012 7 H 0.480663 -0.003633 0.006542 -0.004422 8 H -0.003633 0.569725 -0.026054 -0.039438 9 H 0.006542 -0.026054 0.576407 -0.048351 10 H -0.004422 -0.039438 -0.048351 0.662437 Mulliken atomic charges: 1 1 C -0.299975 2 N -0.523635 3 C -0.299975 4 H 0.147285 5 H 0.116638 6 H 0.150739 7 H 0.294262 8 H 0.147284 9 H 0.150739 10 H 0.116638 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.114686 2 N -0.229372 3 C 0.114686 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.374214 2 N -0.497042 3 C 0.374215 4 H -0.033732 5 H -0.108527 6 H -0.032579 7 H 0.098288 8 H -0.033732 9 H -0.032580 10 H -0.108527 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.199377 2 N -0.398753 3 C 0.199377 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 204.5944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1517 Z= 1.0170 Tot= 1.0282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5670 YY= -20.2299 ZZ= -21.5156 XY= 0.0000 XZ= 0.0000 YZ= 2.0343 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8705 YY= 0.2076 ZZ= -1.0781 XY= 0.0000 XZ= 0.0000 YZ= 2.0343 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0972 ZZZ= 0.6824 XYY= 0.0000 XXY= 1.8123 XXZ= -0.7132 XZZ= 0.0000 YZZ= -0.4575 YYZ= 1.5184 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -177.5292 YYYY= -54.5031 ZZZZ= -37.9825 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.2215 ZZZX= 0.0000 ZZZY= 2.1985 XXYY= -38.6664 XXZZ= -37.3652 YYZZ= -15.0884 XXYZ= 0.5805 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.396217270379D+01 E-N=-4.810500598613D+02 KE= 1.338203671020D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.31368 21.96025 2 (A)--O -10.19714 15.88419 3 (A)--O -10.19713 15.88262 4 (A)--O -0.89171 1.75240 5 (A)--O -0.69486 1.41623 6 (A)--O -0.62293 1.41770 7 (A)--O -0.48334 1.16714 8 (A)--O -0.43577 0.97373 9 (A)--O -0.42993 1.30343 10 (A)--O -0.38248 1.03193 11 (A)--O -0.36082 1.22326 12 (A)--O -0.35781 1.25057 13 (A)--O -0.21513 1.64674 14 (A)--V 0.08676 0.95720 15 (A)--V 0.13296 1.01430 16 (A)--V 0.15139 1.10047 17 (A)--V 0.15604 1.16066 18 (A)--V 0.17099 0.99502 19 (A)--V 0.18886 0.99942 20 (A)--V 0.19292 1.00332 21 (A)--V 0.21158 1.46145 22 (A)--V 0.26805 1.59908 23 (A)--V 0.52142 1.86648 24 (A)--V 0.53459 2.01847 25 (A)--V 0.58002 2.18285 26 (A)--V 0.58854 1.68590 27 (A)--V 0.59141 1.88834 28 (A)--V 0.73171 2.35745 29 (A)--V 0.75119 2.14228 30 (A)--V 0.81608 2.72890 31 (A)--V 0.82867 2.84932 32 (A)--V 0.85637 2.64657 33 (A)--V 0.89783 2.48285 34 (A)--V 0.91973 2.74079 35 (A)--V 0.93056 2.35773 36 (A)--V 0.95256 3.01170 37 (A)--V 0.97718 2.29765 38 (A)--V 0.97786 2.65434 39 (A)--V 1.02838 2.10942 40 (A)--V 1.37889 2.42949 41 (A)--V 1.39512 2.33843 42 (A)--V 1.46912 2.64463 43 (A)--V 1.52441 2.63038 44 (A)--V 1.81804 3.03058 45 (A)--V 1.87824 3.11589 46 (A)--V 2.00172 3.47600 47 (A)--V 2.04442 3.46975 48 (A)--V 2.05801 3.34626 49 (A)--V 2.11819 3.50696 50 (A)--V 2.21613 3.57736 51 (A)--V 2.23902 3.61124 52 (A)--V 2.32697 3.62109 53 (A)--V 2.44352 3.77380 54 (A)--V 2.49203 3.86971 55 (A)--V 2.63610 4.25471 56 (A)--V 2.75175 4.44810 57 (A)--V 3.87640 10.07939 58 (A)--V 4.23311 10.23039 59 (A)--V 4.29160 10.09846 Total kinetic energy from orbitals= 1.338203671020D+02 Exact polarizability: 34.095 0.000 29.100 0.000 0.574 26.901 Approx polarizability: 39.511 0.000 38.881 0.000 0.493 35.797 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047094 -0.000042416 0.000028945 2 7 -0.000001382 0.000035499 0.000000934 3 6 -0.000009314 -0.000042698 -0.000054246 4 1 -0.000003038 0.000012433 0.000006208 5 1 -0.000016505 0.000012594 -0.000011467 6 1 -0.000007885 -0.000003057 0.000004660 7 1 0.000000684 0.000005520 -0.000000629 8 1 -0.000006878 0.000012572 0.000000525 9 1 -0.000007357 -0.000003114 0.000005514 10 1 0.000004580 0.000012668 0.000019556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054246 RMS 0.000020594 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000047( 1) -0.000042( 11) 0.000029( 21) 2 N -0.000001( 2) 0.000035( 12) 0.000001( 22) 3 C -0.000009( 3) -0.000043( 13) -0.000054( 23) 4 H -0.000003( 4) 0.000012( 14) 0.000006( 24) 5 H -0.000017( 5) 0.000013( 15) -0.000011( 25) 6 H -0.000008( 6) -0.000003( 16) 0.000005( 26) 7 H 0.000001( 7) 0.000006( 17) -0.000001( 27) 8 H -0.000007( 8) 0.000013( 18) 0.000001( 28) 9 H -0.000007( 9) -0.000003( 19) 0.000006( 29) 10 H 0.000005( 10) 0.000013( 20) 0.000020( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000054246 RMS 0.000020594 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. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.9621727038 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 59 NBsUse= 59 1.00D-06 NBFU= 59 The nuclear repulsion energy is now 83.9621727075 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= 2213329. SCF Done: E(RB+HF-LYP) = -135.162911291 A.U. after 8 cycles Convg = 0.4145D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 59 NOA= 13 NOB= 13 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 1997688. 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= 4.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 30.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31370 -10.20039 -10.19389 -0.89173 -0.69496 Alpha occ. eigenvalues -- -0.62286 -0.48339 -0.43607 -0.42982 -0.38255 Alpha occ. eigenvalues -- -0.36123 -0.35713 -0.21513 Alpha virt. eigenvalues -- 0.08657 0.13259 0.15040 0.15694 0.17031 Alpha virt. eigenvalues -- 0.18961 0.19327 0.21165 0.26816 0.52139 Alpha virt. eigenvalues -- 0.53438 0.57996 0.58698 0.59323 0.73168 Alpha virt. eigenvalues -- 0.75116 0.81597 0.82856 0.85640 0.89791 Alpha virt. eigenvalues -- 0.91943 0.93069 0.95244 0.97705 0.97835 Alpha virt. eigenvalues -- 1.02844 1.37876 1.39524 1.46912 1.52440 Alpha virt. eigenvalues -- 1.81803 1.87822 2.00168 2.04431 2.05811 Alpha virt. eigenvalues -- 2.11818 2.21609 2.23904 2.32697 2.44354 Alpha virt. eigenvalues -- 2.49204 2.63608 2.75176 3.87639 4.23295 Alpha virt. eigenvalues -- 4.29176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.950906 0.334850 -0.061094 0.381923 0.359190 0.382829 2 N 0.334850 6.791356 0.338431 -0.032982 -0.050758 -0.043261 3 C -0.061094 0.338431 4.950322 0.005674 -0.006231 -0.003542 4 H 0.381923 -0.032982 0.005674 0.557695 -0.038391 -0.025371 5 H 0.359190 -0.050758 -0.006231 -0.038391 0.657606 -0.047813 6 H 0.382829 -0.043261 -0.003542 -0.025371 -0.047813 0.573420 7 H -0.042820 0.314253 -0.043338 -0.003619 -0.004362 0.006492 8 H 0.005738 -0.033882 0.378416 -0.000245 -0.000207 0.000033 9 H -0.003233 -0.043632 0.382465 0.000024 -0.002007 0.006881 10 H -0.005421 -0.050784 0.355986 -0.000214 0.014343 -0.002017 7 8 9 10 1 C -0.042820 0.005738 -0.003233 -0.005421 2 N 0.314253 -0.033882 -0.043632 -0.050784 3 C -0.043338 0.378416 0.382465 0.355986 4 H -0.003619 -0.000245 0.000024 -0.000214 5 H -0.004362 -0.000207 -0.002007 0.014343 6 H 0.006492 0.000033 0.006881 -0.002017 7 H 0.480661 -0.003646 0.006593 -0.004486 8 H -0.003646 0.582037 -0.026743 -0.040502 9 H 0.006593 -0.026743 0.579421 -0.048907 10 H -0.004486 -0.040502 -0.048907 0.667353 Mulliken atomic charges: 1 1 C -0.302868 2 N -0.523590 3 C -0.297088 4 H 0.155505 5 H 0.118630 6 H 0.152349 7 H 0.294272 8 H 0.139001 9 H 0.149140 10 H 0.114649 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.123617 2 N -0.229318 3 C 0.105701 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.369564 2 N -0.496975 3 C 0.378778 4 H -0.025740 5 H -0.105170 6 H -0.030693 7 H 0.098300 8 H -0.041759 9 H -0.034423 10 H -0.111882 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.207961 2 N -0.398675 3 C 0.190714 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 204.5956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1638 Y= -0.1517 Z= 1.0169 Tot= 1.0411 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5683 YY= -20.2300 ZZ= -21.5158 XY= -0.0143 XZ= -0.0045 YZ= 2.0344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8698 YY= 0.2080 ZZ= -1.0778 XY= -0.0143 XZ= -0.0045 YZ= 2.0344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9385 YYY= 3.0974 ZZZ= 0.6822 XYY= -0.1565 XXY= 1.8115 XXZ= -0.7133 XZZ= -0.1077 YZZ= -0.4574 YYZ= 1.5183 XYZ= 0.0169 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -177.5424 YYYY= -54.5037 ZZZZ= -37.9832 XXXY= -0.1426 XXXZ= -0.0059 YYYX= 0.0067 YYYZ= 4.2217 ZZZX= -0.0311 ZZZY= 2.1987 XXYY= -38.6682 XXZZ= -37.3662 YYZZ= -15.0887 XXYZ= 0.5808 YYXZ= -0.0028 ZZXY= 0.0391 N-N= 8.396217270754D+01 E-N=-4.810499485891D+02 KE= 1.338203767828D+02 Exact polarizability: 34.099 -0.011 29.101 0.030 0.573 26.900 Approx polarizability: 39.520 -0.051 38.883 0.059 0.491 35.798 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000749687 -0.000429172 0.000005077 2 7 0.001130640 -0.000001725 -0.000038824 3 6 -0.000860411 0.000389484 0.000087475 4 1 0.000248759 -0.000196155 -0.000022274 5 1 0.000082609 0.000209374 -0.000149708 6 1 -0.000077281 0.000127526 0.000019205 7 1 -0.000095309 -0.000000519 -0.000003842 8 1 0.000269470 0.000212440 -0.000005483 9 1 -0.000074167 -0.000109207 -0.000020192 10 1 0.000125376 -0.000202047 0.000128566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130640 RMS 0.000333670 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. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.9621727038 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 59 NBsUse= 59 1.00D-06 NBFU= 59 The nuclear repulsion energy is now 83.9621727000 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= 2213329. SCF Done: E(RB+HF-LYP) = -135.162911293 A.U. after 8 cycles Convg = 0.4145D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 59 NOA= 13 NOB= 13 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 1997688. 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= 3.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 30.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31370 -10.20039 -10.19389 -0.89173 -0.69496 Alpha occ. eigenvalues -- -0.62286 -0.48339 -0.43607 -0.42982 -0.38255 Alpha occ. eigenvalues -- -0.36123 -0.35713 -0.21513 Alpha virt. eigenvalues -- 0.08657 0.13259 0.15040 0.15694 0.17031 Alpha virt. eigenvalues -- 0.18961 0.19327 0.21165 0.26816 0.52139 Alpha virt. eigenvalues -- 0.53438 0.57996 0.58698 0.59323 0.73168 Alpha virt. eigenvalues -- 0.75116 0.81597 0.82856 0.85640 0.89791 Alpha virt. eigenvalues -- 0.91943 0.93069 0.95244 0.97705 0.97835 Alpha virt. eigenvalues -- 1.02844 1.37876 1.39524 1.46912 1.52440 Alpha virt. eigenvalues -- 1.81803 1.87822 2.00168 2.04431 2.05811 Alpha virt. eigenvalues -- 2.11818 2.21609 2.23904 2.32697 2.44354 Alpha virt. eigenvalues -- 2.49204 2.63608 2.75176 3.87639 4.23295 Alpha virt. eigenvalues -- 4.29176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.950322 0.338431 -0.061094 0.378416 0.355986 0.382465 2 N 0.338431 6.791356 0.334850 -0.033883 -0.050784 -0.043632 3 C -0.061094 0.334850 4.950906 0.005738 -0.005421 -0.003233 4 H 0.378416 -0.033883 0.005738 0.582037 -0.040502 -0.026743 5 H 0.355986 -0.050784 -0.005421 -0.040502 0.667353 -0.048907 6 H 0.382465 -0.043632 -0.003233 -0.026743 -0.048907 0.579421 7 H -0.043338 0.314253 -0.042820 -0.003646 -0.004486 0.006593 8 H 0.005674 -0.032981 0.381923 -0.000245 -0.000214 0.000024 9 H -0.003542 -0.043261 0.382829 0.000033 -0.002017 0.006881 10 H -0.006231 -0.050758 0.359190 -0.000207 0.014343 -0.002007 7 8 9 10 1 C -0.043338 0.005674 -0.003542 -0.006231 2 N 0.314253 -0.032981 -0.043261 -0.050758 3 C -0.042820 0.381923 0.382829 0.359190 4 H -0.003646 -0.000245 0.000033 -0.000207 5 H -0.004486 -0.000214 -0.002017 0.014343 6 H 0.006593 0.000024 0.006881 -0.002007 7 H 0.480661 -0.003619 0.006492 -0.004362 8 H -0.003619 0.557695 -0.025371 -0.038390 9 H 0.006492 -0.025371 0.573420 -0.047813 10 H -0.004362 -0.038390 -0.047813 0.657606 Mulliken atomic charges: 1 1 C -0.297088 2 N -0.523590 3 C -0.302868 4 H 0.139001 5 H 0.114649 6 H 0.149140 7 H 0.294272 8 H 0.155505 9 H 0.152349 10 H 0.118630 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.105702 2 N -0.229318 3 C 0.123616 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.378778 2 N -0.496975 3 C 0.369565 4 H -0.041759 5 H -0.111882 6 H -0.034422 7 H 0.098300 8 H -0.025740 9 H -0.030693 10 H -0.105171 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.190714 2 N -0.398675 3 C 0.207961 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 204.5956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1638 Y= -0.1517 Z= 1.0169 Tot= 1.0411 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5683 YY= -20.2300 ZZ= -21.5158 XY= 0.0143 XZ= 0.0045 YZ= 2.0344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8698 YY= 0.2080 ZZ= -1.0778 XY= 0.0143 XZ= 0.0045 YZ= 2.0344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9385 YYY= 3.0974 ZZZ= 0.6822 XYY= 0.1565 XXY= 1.8115 XXZ= -0.7133 XZZ= 0.1077 YZZ= -0.4574 YYZ= 1.5183 XYZ= -0.0169 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -177.5424 YYYY= -54.5037 ZZZZ= -37.9832 XXXY= 0.1426 XXXZ= 0.0060 YYYX= -0.0066 YYYZ= 4.2217 ZZZX= 0.0310 ZZZY= 2.1987 XXYY= -38.6682 XXZZ= -37.3662 YYZZ= -15.0887 XXYZ= 0.5808 YYXZ= 0.0028 ZZXY= -0.0391 N-N= 8.396217270003D+01 E-N=-4.810499486026D+02 KE= 1.338203767750D+02 Exact polarizability: 34.099 0.011 29.101 -0.030 0.573 26.900 Approx polarizability: 39.520 0.051 38.883 -0.059 0.491 35.798 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000860709 0.000389523 0.000087188 2 7 -0.001130642 -0.000001727 -0.000038827 3 6 0.000749981 -0.000429212 0.000005364 4 1 -0.000269473 0.000212482 -0.000005354 5 1 -0.000125386 -0.000202027 0.000128637 6 1 0.000074019 -0.000109257 -0.000020237 7 1 0.000095037 -0.000000519 -0.000003842 8 1 -0.000248759 -0.000196199 -0.000022412 9 1 0.000077130 0.000127582 0.000019256 10 1 -0.000082616 0.000209354 -0.000149773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130642 RMS 0.000333719 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. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.9621727038 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 59 NBsUse= 59 1.00D-06 NBFU= 59 The nuclear repulsion energy is now 83.9621727038 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= 2213329. SCF Done: E(RB+HF-LYP) = -135.163015173 A.U. after 8 cycles Convg = 0.6339D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 59 NOA= 13 NOB= 13 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 1997688. 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= 6.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 29.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31436 -10.19635 -10.19634 -0.89204 -0.69431 Alpha occ. eigenvalues -- -0.62248 -0.48355 -0.43521 -0.42929 -0.38127 Alpha occ. eigenvalues -- -0.36044 -0.35766 -0.21554 Alpha virt. eigenvalues -- 0.08561 0.13377 0.15260 0.15521 0.17319 Alpha virt. eigenvalues -- 0.18995 0.19409 0.21166 0.26868 0.52235 Alpha virt. eigenvalues -- 0.53513 0.58083 0.58866 0.59151 0.73024 Alpha virt. eigenvalues -- 0.75194 0.81708 0.82826 0.85698 0.89986 Alpha virt. eigenvalues -- 0.91916 0.93095 0.95116 0.97759 0.97875 Alpha virt. eigenvalues -- 1.02872 1.37885 1.39637 1.46931 1.52416 Alpha virt. eigenvalues -- 1.81851 1.87814 2.00195 2.04473 2.05830 Alpha virt. eigenvalues -- 2.11858 2.21696 2.23969 2.32659 2.44393 Alpha virt. eigenvalues -- 2.49207 2.63591 2.75158 3.87568 4.23391 Alpha virt. eigenvalues -- 4.29219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.950883 0.334983 -0.060780 0.378654 0.360077 0.383909 2 N 0.334983 6.799262 0.334983 -0.033847 -0.050647 -0.042967 3 C -0.060780 0.334983 4.950883 0.005722 -0.005493 -0.003334 4 H 0.378654 -0.033847 0.005722 0.577432 -0.039559 -0.026070 5 H 0.360077 -0.050647 -0.005493 -0.039559 0.653772 -0.046913 6 H 0.383909 -0.042967 -0.003334 -0.026070 -0.046913 0.567213 7 H -0.043588 0.312473 -0.043588 -0.003694 -0.004481 0.006564 8 H 0.005722 -0.033847 0.378654 -0.000253 -0.000206 0.000030 9 H -0.003334 -0.042967 0.383909 0.000030 -0.001954 0.006692 10 H -0.005493 -0.050647 0.360077 -0.000206 0.013939 -0.001954 7 8 9 10 1 C -0.043588 0.005722 -0.003334 -0.005493 2 N 0.312473 -0.033847 -0.042967 -0.050647 3 C -0.043588 0.378654 0.383909 0.360077 4 H -0.003694 -0.000253 0.000030 -0.000206 5 H -0.004481 -0.000206 -0.001954 0.013939 6 H 0.006564 0.000030 0.006692 -0.001954 7 H 0.489245 -0.003694 0.006564 -0.004481 8 H -0.003694 0.577432 -0.026070 -0.039559 9 H 0.006564 -0.026070 0.567213 -0.046913 10 H -0.004481 -0.039559 -0.046913 0.653772 Mulliken atomic charges: 1 1 C -0.301035 2 N -0.526781 3 C -0.301035 4 H 0.141790 5 H 0.121465 6 H 0.156830 7 H 0.288681 8 H 0.141789 9 H 0.156830 10 H 0.121465 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.119050 2 N -0.238099 3 C 0.119050 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.371358 2 N -0.496084 3 C 0.371359 4 H -0.038103 5 H -0.103520 6 H -0.027299 7 H 0.091211 8 H -0.038103 9 H -0.027300 10 H -0.103520 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.202436 2 N -0.404872 3 C 0.202436 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 204.5725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2915 Z= 1.0141 Tot= 1.0552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6000 YY= -20.2156 ZZ= -21.4674 XY= 0.0000 XZ= 0.0000 YZ= 2.0256 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8277 YY= 0.2121 ZZ= -1.0397 XY= 0.0000 XZ= 0.0000 YZ= 2.0256 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.7777 ZZZ= 0.6965 XYY= 0.0000 XXY= 1.5326 XXZ= -0.6963 XZZ= 0.0000 YZZ= -0.5983 YYZ= 1.4885 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.0335 YYYY= -54.4859 ZZZZ= -37.7966 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1990 ZZZX= 0.0000 ZZZY= 2.1665 XXYY= -38.5891 XXZZ= -37.2645 YYZZ= -15.0080 XXYZ= 0.5866 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.396217270379D+01 E-N=-4.810589093075D+02 KE= 1.338213687997D+02 Exact polarizability: 34.083 0.000 29.086 0.000 0.609 26.799 Approx polarizability: 39.478 0.000 38.830 0.000 0.565 35.664 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223038 -0.000642754 0.000213974 2 7 -0.000000004 0.000908790 -0.000576744 3 6 0.000223338 -0.000642798 0.000214259 4 1 -0.000135028 0.000060152 -0.000061192 5 1 0.000020487 0.000135183 -0.000288229 6 1 -0.000002829 0.000113033 0.000203835 7 1 -0.000000135 -0.000239967 0.000439835 8 1 0.000135028 0.000060112 -0.000061322 9 1 0.000002676 0.000113083 0.000203883 10 1 -0.000020494 0.000135167 -0.000288299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908790 RMS 0.000304996 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. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.9621727038 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 59 NBsUse= 59 1.00D-06 NBFU= 59 The nuclear repulsion energy is now 83.9621727038 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= 2213329. SCF Done: E(RB+HF-LYP) = -135.162789575 A.U. after 8 cycles Convg = 0.6216D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 59 NOA= 13 NOB= 13 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 1997688. 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= 4.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 30.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31303 -10.19794 -10.19793 -0.89140 -0.69544 Alpha occ. eigenvalues -- -0.62341 -0.48315 -0.43635 -0.43058 -0.38371 Alpha occ. eigenvalues -- -0.36120 -0.35798 -0.21473 Alpha virt. eigenvalues -- 0.08761 0.13228 0.15000 0.15686 0.16883 Alpha virt. eigenvalues -- 0.18716 0.19250 0.21159 0.26741 0.52048 Alpha virt. eigenvalues -- 0.53405 0.57919 0.58842 0.59130 0.73316 Alpha virt. eigenvalues -- 0.75042 0.81505 0.82906 0.85574 0.89580 Alpha virt. eigenvalues -- 0.92024 0.93008 0.95388 0.97691 0.97706 Alpha virt. eigenvalues -- 1.02805 1.37892 1.39387 1.46892 1.52465 Alpha virt. eigenvalues -- 1.81755 1.87833 2.00146 2.04410 2.05770 Alpha virt. eigenvalues -- 2.11778 2.21528 2.23833 2.32734 2.44310 Alpha virt. eigenvalues -- 2.49197 2.63627 2.75191 3.87711 4.23230 Alpha virt. eigenvalues -- 4.29100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.950151 0.338416 -0.061366 0.381812 0.355085 0.381308 2 N 0.338416 6.783331 0.338416 -0.033025 -0.050893 -0.043921 3 C -0.061366 0.338416 4.950151 0.005691 -0.006180 -0.003447 4 H 0.381812 -0.033025 0.005691 0.562099 -0.039315 -0.026033 5 H 0.355085 -0.050893 -0.006180 -0.039315 0.671208 -0.049811 6 H 0.381308 -0.043921 -0.003447 -0.026033 -0.049811 0.585732 7 H -0.042580 0.315938 -0.042580 -0.003573 -0.004363 0.006519 8 H 0.005691 -0.033025 0.381812 -0.000238 -0.000215 0.000027 9 H -0.003447 -0.043921 0.381308 0.000027 -0.002071 0.007070 10 H -0.006180 -0.050893 0.355085 -0.000215 0.014752 -0.002071 7 8 9 10 1 C -0.042580 0.005691 -0.003447 -0.006180 2 N 0.315938 -0.033025 -0.043921 -0.050893 3 C -0.042580 0.381812 0.381308 0.355085 4 H -0.003573 -0.000238 0.000027 -0.000215 5 H -0.004363 -0.000215 -0.002071 0.014752 6 H 0.006519 0.000027 0.007070 -0.002071 7 H 0.472257 -0.003573 0.006518 -0.004363 8 H -0.003573 0.562099 -0.026033 -0.039315 9 H 0.006518 -0.026033 0.585732 -0.049812 10 H -0.004363 -0.039315 -0.049812 0.671209 Mulliken atomic charges: 1 1 C -0.298890 2 N -0.520422 3 C -0.298890 4 H 0.152770 5 H 0.111803 6 H 0.144627 7 H 0.299800 8 H 0.152770 9 H 0.144627 10 H 0.111803 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.110311 2 N -0.220622 3 C 0.110311 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.376987 2 N -0.497864 3 C 0.376987 4 H -0.029333 5 H -0.113523 6 H -0.037840 7 H 0.105282 8 H -0.029333 9 H -0.037841 10 H -0.113523 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.196291 2 N -0.392582 3 C 0.196291 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 204.6181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0119 Z= 1.0196 Tot= 1.0197 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5347 YY= -20.2453 ZZ= -21.5646 XY= 0.0000 XZ= 0.0000 YZ= 2.0427 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9135 YY= 0.2029 ZZ= -1.1164 XY= 0.0000 XZ= 0.0000 YZ= 2.0427 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.4166 ZZZ= 0.6679 XYY= 0.0000 XXY= 2.0921 XXZ= -0.7301 XZZ= 0.0000 YZZ= -0.3163 YYZ= 1.5480 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -177.0315 YYYY= -54.5258 ZZZZ= -38.1712 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.2427 ZZZX= 0.0000 ZZZY= 2.2299 XXYY= -38.7461 XXZZ= -37.4676 YYZZ= -15.1709 XXYZ= 0.5744 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.396217270379D+01 E-N=-4.810409532361D+02 KE= 1.338193488904D+02 Exact polarizability: 34.106 0.000 29.115 0.000 0.539 27.003 Approx polarizability: 39.548 0.000 38.936 0.000 0.421 35.933 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328774 0.000619173 -0.000118769 2 7 0.000000002 -0.000923279 0.000490523 3 6 -0.000328482 0.000619138 -0.000118480 4 1 0.000139007 -0.000041316 0.000033801 5 1 -0.000059417 -0.000137606 0.000264585 6 1 0.000001042 -0.000108560 -0.000206069 7 1 -0.000000136 0.000259947 -0.000437751 8 1 -0.000139009 -0.000041361 0.000033663 9 1 -0.000001188 -0.000108504 -0.000206021 10 1 0.000059408 -0.000137631 0.000264519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923279 RMS 0.000300046 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. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.9621727038 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 59 NBsUse= 59 1.00D-06 NBFU= 59 The nuclear repulsion energy is now 83.9621727038 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= 2213329. SCF Done: E(RB+HF-LYP) = -135.162142399 A.U. after 8 cycles Convg = 0.8230D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 59 NOA= 13 NOB= 13 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 1997688. 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= 6.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 30.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31402 -10.19737 -10.19736 -0.89206 -0.69507 Alpha occ. eigenvalues -- -0.62322 -0.48374 -0.43617 -0.43023 -0.38267 Alpha occ. eigenvalues -- -0.36072 -0.35803 -0.21520 Alpha virt. eigenvalues -- 0.08556 0.13285 0.15089 0.15590 0.16987 Alpha virt. eigenvalues -- 0.18771 0.19401 0.21110 0.26771 0.52110 Alpha virt. eigenvalues -- 0.53434 0.58023 0.58842 0.59092 0.73208 Alpha virt. eigenvalues -- 0.75117 0.81574 0.82860 0.85605 0.89739 Alpha virt. eigenvalues -- 0.91986 0.93047 0.95177 0.97756 0.97781 Alpha virt. eigenvalues -- 1.02791 1.37868 1.39492 1.46895 1.52435 Alpha virt. eigenvalues -- 1.81786 1.87767 2.00148 2.04429 2.05787 Alpha virt. eigenvalues -- 2.11796 2.21589 2.23882 2.32686 2.44332 Alpha virt. eigenvalues -- 2.49187 2.63594 2.75161 3.87625 4.23287 Alpha virt. eigenvalues -- 4.29139 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.951948 0.337541 -0.060907 0.380539 0.353878 0.384395 2 N 0.337541 6.784969 0.337541 -0.033328 -0.051324 -0.042853 3 C -0.060907 0.337541 4.951948 0.005711 -0.006240 -0.003218 4 H 0.380539 -0.033328 0.005711 0.568541 -0.040298 -0.025294 5 H 0.353878 -0.051324 -0.006240 -0.040298 0.676165 -0.048545 6 H 0.384395 -0.042853 -0.003218 -0.025294 -0.048545 0.566683 7 H -0.043329 0.313200 -0.043329 -0.003621 -0.004594 0.006532 8 H 0.005711 -0.033328 0.380539 -0.000244 -0.000214 0.000029 9 H -0.003218 -0.042853 0.384395 0.000029 -0.002024 0.006732 10 H -0.006240 -0.051324 0.353878 -0.000214 0.014793 -0.002024 7 8 9 10 1 C -0.043329 0.005711 -0.003218 -0.006240 2 N 0.313200 -0.033328 -0.042853 -0.051324 3 C -0.043329 0.380539 0.384395 0.353878 4 H -0.003621 -0.000244 0.000029 -0.000214 5 H -0.004594 -0.000214 -0.002024 0.014793 6 H 0.006532 0.000029 0.006732 -0.002024 7 H 0.486246 -0.003621 0.006532 -0.004594 8 H -0.003621 0.568541 -0.025294 -0.040298 9 H 0.006532 -0.025294 0.566683 -0.048545 10 H -0.004594 -0.040298 -0.048545 0.676165 Mulliken atomic charges: 1 1 C -0.300317 2 N -0.518240 3 C -0.300317 4 H 0.148181 5 H 0.108403 6 H 0.157564 7 H 0.290578 8 H 0.148180 9 H 0.157564 10 H 0.108403 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.113831 2 N -0.227661 3 C 0.113831 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.374755 2 N -0.492474 3 C 0.374756 4 H -0.032898 5 H -0.115761 6 H -0.026946 7 H 0.094172 8 H -0.032898 9 H -0.026946 10 H -0.115761 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.199151 2 N -0.398302 3 C 0.199151 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 204.6153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1542 Z= 0.8876 Tot= 0.9009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5582 YY= -20.2366 ZZ= -21.5458 XY= 0.0000 XZ= 0.0000 YZ= 2.0958 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8887 YY= 0.2102 ZZ= -1.0989 XY= 0.0000 XZ= 0.0000 YZ= 2.0958 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0548 ZZZ= 0.4063 XYY= 0.0000 XXY= 1.8227 XXZ= -0.9515 XZZ= 0.0000 YZZ= -0.4410 YYZ= 1.3594 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -177.4285 YYYY= -54.5367 ZZZZ= -38.1225 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.3465 ZZZX= 0.0000 ZZZY= 2.3732 XXYY= -38.6483 XXZZ= -37.4212 YYZZ= -15.1223 XXYZ= 0.7315 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.396217270379D+01 E-N=-4.810429013661D+02 KE= 1.338207011426D+02 Exact polarizability: 34.124 0.000 29.136 0.000 0.472 26.959 Approx polarizability: 39.555 0.000 38.939 0.000 0.346 35.903 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163897 0.000189245 -0.000641352 2 7 -0.000000003 -0.000470222 0.000729756 3 6 -0.000163598 0.000189203 -0.000641064 4 1 0.000027172 -0.000022401 -0.000132386 5 1 0.000010886 -0.000225477 0.000372002 6 1 -0.000032026 0.000198562 0.000143116 7 1 -0.000000136 0.000190415 -0.000212651 8 1 -0.000027170 -0.000022441 -0.000132521 9 1 0.000031874 0.000198615 0.000143168 10 1 -0.000010897 -0.000225499 0.000371931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729756 RMS 0.000278135 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. 59 basis functions, 112 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.9621727038 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 59 NBsUse= 59 1.00D-06 NBFU= 59 The nuclear repulsion energy is now 83.9621727038 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= 2213329. SCF Done: E(RB+HF-LYP) = -135.163654494 A.U. after 8 cycles Convg = 0.8182D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 59 NOA= 13 NOB= 13 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 1997688. 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= 6.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 29.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31336 -10.19692 -10.19691 -0.89138 -0.69468 Alpha occ. eigenvalues -- -0.62267 -0.48295 -0.43538 -0.42966 -0.38230 Alpha occ. eigenvalues -- -0.36093 -0.35761 -0.21507 Alpha virt. eigenvalues -- 0.08787 0.13285 0.15168 0.15620 0.17233 Alpha virt. eigenvalues -- 0.18999 0.19203 0.21209 0.26839 0.52173 Alpha virt. eigenvalues -- 0.53483 0.57975 0.58866 0.59193 0.73133 Alpha virt. eigenvalues -- 0.75121 0.81633 0.82871 0.85674 0.89817 Alpha virt. eigenvalues -- 0.91959 0.93070 0.95330 0.97684 0.97796 Alpha virt. eigenvalues -- 1.02885 1.37910 1.39533 1.46928 1.52445 Alpha virt. eigenvalues -- 1.81820 1.87880 2.00193 2.04454 2.05814 Alpha virt. eigenvalues -- 2.11839 2.21635 2.23920 2.32707 2.44371 Alpha virt. eigenvalues -- 2.49217 2.63624 2.75188 3.87654 4.23333 Alpha virt. eigenvalues -- 4.29180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.949069 0.335898 -0.061230 0.380018 0.361164 0.380801 2 N 0.335898 6.797538 0.335898 -0.033542 -0.050222 -0.044039 3 C -0.061230 0.335898 4.949069 0.005702 -0.005435 -0.003566 4 H 0.380018 -0.033542 0.005702 0.570890 -0.038583 -0.026822 5 H 0.361164 -0.050222 -0.005435 -0.038583 0.648955 -0.048148 6 H 0.380801 -0.044039 -0.003566 -0.026822 -0.048148 0.586276 7 H -0.042824 0.315274 -0.042824 -0.003645 -0.004256 0.006551 8 H 0.005702 -0.033542 0.380018 -0.000246 -0.000207 0.000028 9 H -0.003566 -0.044039 0.380801 0.000028 -0.002000 0.007029 10 H -0.005435 -0.050222 0.361164 -0.000207 0.013900 -0.002000 7 8 9 10 1 C -0.042824 0.005702 -0.003566 -0.005435 2 N 0.315274 -0.033542 -0.044039 -0.050222 3 C -0.042824 0.380018 0.380801 0.361164 4 H -0.003645 -0.000246 0.000028 -0.000207 5 H -0.004256 -0.000207 -0.002000 0.013900 6 H 0.006551 0.000028 0.007029 -0.002000 7 H 0.475137 -0.003645 0.006550 -0.004256 8 H -0.003645 0.570890 -0.026822 -0.038583 9 H 0.006550 -0.026822 0.586276 -0.048149 10 H -0.004256 -0.038583 -0.048149 0.648956 Mulliken atomic charges: 1 1 C -0.299597 2 N -0.529001 3 C -0.299598 4 H 0.146407 5 H 0.124832 6 H 0.143890 7 H 0.297939 8 H 0.146407 9 H 0.143890 10 H 0.124831 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.115531 2 N -0.231061 3 C 0.115530 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.373600 2 N -0.501561 3 C 0.373601 4 H -0.034512 5 H -0.101310 6 H -0.038201 7 H 0.102406 8 H -0.034512 9 H -0.038202 10 H -0.101310 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.199578 2 N -0.399155 3 C 0.199578 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 204.5751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1487 Z= 1.1460 Tot= 1.1556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5759 YY= -20.2240 ZZ= -21.4867 XY= 0.0000 XZ= 0.0000 YZ= 1.9730 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8530 YY= 0.2049 ZZ= -1.0578 XY= 0.0000 XZ= 0.0000 YZ= 1.9730 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.1410 ZZZ= 0.9573 XYY= 0.0000 XXY= 1.8031 XXZ= -0.4754 XZZ= 0.0000 YZZ= -0.4727 YYZ= 1.6770 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -177.6296 YYYY= -54.4733 ZZZZ= -37.8481 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.0965 ZZZX= 0.0000 ZZZY= 2.0245 XXYY= -38.6862 XXZZ= -37.3119 YYZZ= -15.0569 XXYZ= 0.4300 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.396217270379D+01 E-N=-4.810569651267D+02 KE= 1.338199998684D+02 Exact polarizability: 34.064 0.000 29.065 0.000 0.675 26.842 Approx polarizability: 39.470 0.000 38.825 0.000 0.638 35.694 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060099 -0.000202712 0.000728589 2 7 0.000000000 0.000452015 -0.000811924 3 6 0.000060392 -0.000202749 0.000728875 4 1 -0.000021042 0.000029595 0.000104962 5 1 -0.000049593 0.000228534 -0.000377625 6 1 0.000030384 -0.000185958 -0.000155778 7 1 -0.000000135 -0.000190883 0.000211497 8 1 0.000021038 0.000029548 0.000104829 9 1 -0.000030531 -0.000185905 -0.000155735 10 1 0.000049587 0.000228516 -0.000377690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811924 RMS 0.000296369 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 1.6927757393D-04 Isotropic polarizability= 30.03 Bohr**3. 1 2 3 1 0.340950D+02 2 -0.677655D-05 0.290997D+02 3 -0.609899D-05 0.573487D+00 0.269000D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 1.8491765812D-05 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 5 D= 3.4391397276D-04 Max difference in off-diagonal hyperpolarizabilities= 1.3162155963D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.237492D-03 K= 2 block: 1 2 1 -0.601605D+01 2 0.329361D-03 -0.776645D+01 K= 3 block: 1 2 3 1 0.160175D+02 2 0.419917D-03 0.185509D+02 3 -0.114289D-03 -0.539051D+02 0.312010D+02 Full mass-weighted force constant matrix: Low frequencies --- -37.6642 -21.2325 -0.0012 -0.0010 -0.0009 11.1562 Low frequencies --- 245.1124 273.7139 387.2867 Diagonal vibrational polarizability: 1.5914583 5.7060556 2.8447840 Diagonal vibrational hyperpolarizability: 0.0001545 24.7714462 0.3554142 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 -- 245.1120 273.7092 387.2838 Red. masses -- 1.0328 1.2084 2.1687 Frc consts -- 0.0366 0.0533 0.1916 IR Inten -- 0.1986 2.8021 6.2549 Raman Activ -- 0.2784 0.2748 0.3320 Depolar (P) -- 0.7500 0.7238 0.1764 Depolar (U) -- 0.8571 0.8398 0.3000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 0.00 -0.04 0.17 -0.06 0.01 2 7 0.00 0.00 0.00 0.00 0.01 0.11 0.00 0.18 -0.04 3 6 0.00 -0.01 -0.03 0.01 0.00 -0.04 -0.17 -0.06 0.01 4 1 -0.02 -0.06 -0.37 -0.02 -0.06 -0.47 -0.04 -0.34 0.01 5 1 -0.16 0.33 0.20 -0.29 0.21 0.06 0.38 -0.06 0.03 6 1 0.20 -0.27 0.27 0.28 -0.18 0.10 0.39 -0.12 0.04 7 1 0.01 0.00 0.00 0.00 -0.06 0.18 0.00 0.04 0.13 8 1 -0.02 0.06 0.37 0.02 -0.06 -0.47 0.04 -0.34 0.01 9 1 0.20 0.27 -0.27 -0.28 -0.18 0.10 -0.39 -0.12 0.04 10 1 -0.16 -0.33 -0.20 0.29 0.21 0.06 -0.38 -0.06 0.03 4 5 6 A A A Frequencies -- 791.5902 955.0303 1044.7969 Red. masses -- 1.3286 2.1463 1.1829 Frc consts -- 0.4905 1.1534 0.7608 IR Inten -- 124.5964 1.3787 10.0823 Raman Activ -- 3.8986 8.2747 0.5190 Depolar (P) -- 0.6655 0.3770 0.7500 Depolar (U) -- 0.7991 0.5476 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.01 0.18 0.06 -0.03 -0.01 0.08 0.03 2 7 0.00 -0.08 0.09 0.00 -0.15 0.01 -0.04 0.00 0.00 3 6 -0.07 0.02 -0.01 -0.18 0.06 -0.03 -0.01 -0.08 -0.03 4 1 0.06 0.00 -0.05 0.37 0.32 0.00 -0.27 -0.28 -0.06 5 1 -0.04 -0.11 -0.08 0.11 0.21 0.06 0.07 -0.18 -0.10 6 1 0.16 0.10 -0.10 -0.10 0.00 0.05 0.44 0.16 -0.09 7 1 0.00 0.59 -0.70 0.00 -0.43 0.32 0.35 0.00 0.00 8 1 -0.06 0.00 -0.05 -0.37 0.32 0.00 -0.27 0.28 0.06 9 1 -0.16 0.10 -0.10 0.10 0.00 0.05 0.44 -0.16 0.09 10 1 0.04 -0.11 -0.08 -0.11 0.21 0.06 0.07 0.18 0.10 7 8 9 A A A Frequencies -- 1112.4629 1183.0173 1202.8759 Red. masses -- 1.3176 3.4709 1.4710 Frc consts -- 0.9608 2.8620 1.2540 IR Inten -- 0.0452 33.1757 6.7987 Raman Activ -- 9.0725 1.4719 3.1142 Depolar (P) -- 0.7500 0.7500 0.4237 Depolar (U) -- 0.8571 0.8571 0.5952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.08 -0.20 -0.09 -0.03 0.04 -0.04 0.10 2 7 0.05 0.00 0.00 0.33 0.00 0.00 0.00 0.05 -0.11 3 6 -0.02 0.07 -0.08 -0.20 0.09 0.03 -0.04 -0.04 0.10 4 1 0.18 0.16 -0.20 -0.31 -0.23 0.12 0.22 0.17 -0.20 5 1 -0.50 -0.25 -0.05 0.18 0.00 0.02 -0.43 -0.23 -0.05 6 1 0.06 0.17 -0.15 -0.10 -0.22 0.10 0.14 0.26 -0.18 7 1 0.22 0.00 0.00 0.51 0.00 0.00 0.00 -0.09 0.07 8 1 0.18 -0.16 0.20 -0.31 0.23 -0.12 -0.22 0.17 -0.20 9 1 0.06 -0.17 0.15 -0.10 0.22 -0.10 -0.14 0.26 -0.18 10 1 -0.50 0.25 0.05 0.18 0.00 -0.02 0.43 -0.23 -0.05 10 11 12 A A A Frequencies -- 1284.0816 1466.5949 1496.3845 Red. masses -- 1.6967 1.1629 1.1780 Frc consts -- 1.6483 1.4738 1.5542 IR Inten -- 0.2831 3.0960 1.1186 Raman Activ -- 2.6216 9.9612 8.2085 Depolar (P) -- 0.6351 0.7500 0.6740 Depolar (U) -- 0.7768 0.8571 0.8052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.05 0.06 0.05 0.01 -0.08 -0.04 -0.01 2 7 0.00 -0.14 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.12 0.05 0.06 -0.05 -0.01 0.08 -0.04 -0.01 4 1 -0.27 -0.22 -0.08 -0.25 -0.36 -0.03 0.24 0.39 0.14 5 1 0.17 -0.19 -0.11 -0.31 -0.14 -0.10 0.23 0.07 0.07 6 1 0.44 0.14 -0.02 -0.37 -0.05 0.12 0.45 -0.04 -0.04 7 1 0.00 -0.31 0.13 -0.16 0.00 0.00 0.00 0.03 -0.03 8 1 0.27 -0.22 -0.08 -0.25 0.36 0.03 -0.24 0.39 0.14 9 1 -0.44 0.14 -0.02 -0.37 0.05 -0.12 -0.45 -0.04 -0.04 10 1 -0.17 -0.19 -0.11 -0.31 0.14 0.10 -0.23 0.07 0.07 13 14 15 A A A Frequencies -- 1498.0905 1512.6893 1526.1126 Red. masses -- 1.2078 1.0449 1.0646 Frc consts -- 1.5970 1.4087 1.4608 IR Inten -- 5.9825 6.6456 8.8205 Raman Activ -- 3.0940 40.3474 1.9543 Depolar (P) -- 0.7500 0.7500 0.4217 Depolar (U) -- 0.8571 0.8571 0.5933 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.05 0.01 -0.02 0.02 0.03 0.02 -0.04 2 7 -0.08 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 3 6 0.04 0.03 0.05 0.01 0.02 -0.02 -0.03 0.02 -0.04 4 1 -0.01 -0.05 0.27 -0.01 -0.10 -0.41 -0.07 -0.05 0.49 5 1 -0.22 0.22 0.09 0.28 0.11 0.08 -0.42 0.04 -0.03 6 1 -0.08 -0.04 -0.03 -0.33 0.21 -0.18 0.21 -0.14 0.11 7 1 0.77 0.00 0.00 0.27 0.00 0.00 0.00 -0.04 0.02 8 1 -0.01 0.05 -0.27 -0.01 0.10 0.41 0.07 -0.05 0.49 9 1 -0.08 0.04 0.03 -0.33 -0.21 0.18 -0.21 -0.14 0.11 10 1 -0.22 -0.22 -0.09 0.28 -0.11 -0.08 0.42 0.04 -0.03 16 17 18 A A A Frequencies -- 1543.3176 1547.7475 2938.9226 Red. masses -- 1.0536 1.0422 1.0613 Frc consts -- 1.4786 1.4710 5.4007 IR Inten -- 10.9030 0.7015 45.8444 Raman Activ -- 9.9791 32.2116 17.9770 Depolar (P) -- 0.7500 0.7431 0.7500 Depolar (U) -- 0.8571 0.8526 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 0.00 0.01 0.03 -0.04 2 7 0.05 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 0.00 0.01 -0.03 0.04 4 1 -0.13 -0.16 0.15 0.11 0.16 -0.09 -0.09 0.07 -0.02 5 1 -0.14 0.35 0.20 0.02 -0.42 -0.24 -0.01 -0.33 0.60 6 1 0.11 0.30 -0.28 -0.06 -0.33 0.33 -0.01 -0.07 -0.10 7 1 -0.37 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 8 1 -0.13 0.16 -0.15 -0.11 0.16 -0.09 -0.09 -0.07 0.02 9 1 0.11 -0.30 0.28 0.06 -0.33 0.33 -0.01 0.07 0.10 10 1 -0.14 -0.35 -0.20 -0.02 -0.42 -0.24 -0.01 0.33 -0.60 19 20 21 A A A Frequencies -- 2946.1909 3068.2122 3069.6717 Red. masses -- 1.0626 1.0732 1.0710 Frc consts -- 5.4345 5.9525 5.9458 IR Inten -- 161.3608 28.1946 54.8528 Raman Activ -- 191.4704 16.0816 156.9571 Depolar (P) -- 0.1618 0.7500 0.1723 Depolar (U) -- 0.2785 0.8571 0.2940 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.04 -0.02 -0.01 -0.05 0.03 0.01 0.05 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 -0.04 -0.02 0.01 0.05 -0.03 0.01 0.05 4 1 -0.08 0.06 -0.02 0.28 -0.22 0.02 -0.28 0.22 -0.02 5 1 -0.03 -0.33 0.61 0.00 -0.07 0.11 0.01 0.05 -0.09 6 1 -0.01 -0.05 -0.07 0.02 0.41 0.44 -0.03 -0.41 -0.44 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 8 1 0.08 0.06 -0.02 0.28 0.22 -0.02 0.28 0.22 -0.02 9 1 0.01 -0.05 -0.07 0.02 -0.41 -0.44 0.03 -0.41 -0.44 10 1 0.03 -0.33 0.61 0.00 0.07 -0.11 -0.01 0.05 -0.09 22 23 24 A A A Frequencies -- 3116.7070 3117.4382 3493.7735 Red. masses -- 1.1022 1.1018 1.0742 Frc consts -- 6.3083 6.3087 7.7253 IR Inten -- 28.7920 41.7379 1.5762 Raman Activ -- 62.9420 92.2394 91.5309 Depolar (P) -- 0.7500 0.6315 0.2670 Depolar (U) -- 0.8571 0.7742 0.4214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.02 -0.04 0.05 0.02 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.04 3 6 -0.04 -0.05 -0.02 0.04 0.05 0.02 0.00 0.00 0.00 4 1 0.48 -0.36 0.05 0.48 -0.36 0.05 -0.01 0.00 0.00 5 1 -0.01 0.00 0.03 -0.01 -0.01 0.04 0.00 0.00 0.00 6 1 -0.02 -0.24 -0.27 -0.02 -0.24 -0.27 0.00 0.02 0.02 7 1 -0.01 0.00 0.00 0.00 0.02 0.02 0.00 0.76 0.65 8 1 0.48 0.36 -0.05 -0.48 -0.36 0.05 0.01 0.00 0.00 9 1 -0.02 0.24 0.27 0.02 -0.24 -0.27 0.00 0.02 0.02 10 1 -0.01 0.00 -0.03 0.01 -0.01 0.04 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 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 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 45.05785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 52.27426 194.32550 220.00745 X 1.00000 0.00000 0.00000 Y 0.00000 0.99621 0.08692 Z 0.00000 -0.08692 0.99621 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.65691 0.44572 0.39369 Rotational constants (GHZ): 34.52447 9.28721 8.20309 Zero-point vibrational energy 244168.7 (Joules/Mol) 58.35771 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 352.66 393.81 557.21 1138.92 1374.07 (Kelvin) 1503.23 1600.58 1702.10 1730.67 1847.50 2110.10 2152.96 2155.42 2176.42 2195.73 2220.49 2226.86 4228.45 4238.91 4414.47 4416.57 4484.24 4485.29 5026.75 Zero-point correction= 0.092999 (Hartree/Particle) Thermal correction to Energy= 0.097359 Thermal correction to Enthalpy= 0.098304 Thermal correction to Gibbs Free Energy= 0.067574 Sum of electronic and zero-point Energies= -135.069851 Sum of electronic and thermal Energies= -135.065491 Sum of electronic and thermal Enthalpies= -135.064547 Sum of electronic and thermal Free Energies= -135.095276 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.094 13.725 64.676 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.342 Rotational 0.889 2.981 22.329 Vibrational 59.317 7.764 5.005 Vibration 1 0.660 1.771 1.765 Vibration 2 0.676 1.722 1.573 Vibration 3 0.756 1.497 1.011 Q Log10(Q) Ln(Q) Total Bot 0.828302D-31 -31.081811 -71.568515 Total V=0 0.495038D+12 11.694639 26.927901 Vib (Bot) 0.411722D-42 -42.385396 -97.595981 Vib (Bot) 1 0.798084D+00 -0.097951 -0.225541 Vib (Bot) 2 0.704741D+00 -0.151970 -0.349925 Vib (Bot) 3 0.464464D+00 -0.333048 -0.766871 Vib (V=0) 0.246067D+01 0.391054 0.900435 Vib (V=0) 1 0.144177D+01 0.158897 0.365874 Vib (V=0) 2 0.136409D+01 0.134845 0.310491 Vib (V=0) 3 0.118244D+01 0.072780 0.167582 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118881D+08 7.075111 16.291045 Rotational 0.169229D+05 4.228474 9.736421 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047094 -0.000042416 0.000028945 2 7 -0.000001382 0.000035499 0.000000934 3 6 -0.000009314 -0.000042698 -0.000054246 4 1 -0.000003038 0.000012433 0.000006208 5 1 -0.000016505 0.000012594 -0.000011467 6 1 -0.000007885 -0.000003057 0.000004660 7 1 0.000000684 0.000005520 -0.000000629 8 1 -0.000006878 0.000012572 0.000000525 9 1 -0.000007357 -0.000003114 0.000005514 10 1 0.000004580 0.000012668 0.000019556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054246 RMS 0.000020594 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000047( 1) -0.000042( 11) 0.000029( 21) 2 N -0.000001( 2) 0.000035( 12) 0.000001( 22) 3 C -0.000009( 3) -0.000043( 13) -0.000054( 23) 4 H -0.000003( 4) 0.000012( 14) 0.000006( 24) 5 H -0.000017( 5) 0.000013( 15) -0.000011( 25) 6 H -0.000008( 6) -0.000003( 16) 0.000005( 26) 7 H 0.000001( 7) 0.000006( 17) -0.000001( 27) 8 H -0.000007( 8) 0.000013( 18) 0.000001( 28) 9 H -0.000007( 9) -0.000003( 19) 0.000006( 29) 10 H 0.000005( 10) 0.000013( 20) 0.000020( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000054246 RMS 0.000020594 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 --- 0.00242 0.00388 0.01240 0.03246 0.05301 Eigenvalues --- 0.06826 0.06900 0.08446 0.10159 0.11116 Eigenvalues --- 0.11545 0.11925 0.16709 0.17160 0.20393 Eigenvalues --- 0.29105 0.38013 0.58205 0.70000 0.70765 Eigenvalues --- 0.73984 0.80419 0.81082 1.00822 Angle between quadratic step and forces= 76.98 degrees. Linear search not attempted -- first point. TrRot= 0.000017 -0.000074 -0.000012 0.000007 0.000000 0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.94025 0.00005 0.00000 0.00004 0.00006 -0.94020 Y1 0.03897 -0.00004 0.00000 -0.00004 -0.00012 0.03885 Z1 -2.13321 0.00003 0.00000 0.00003 0.00002 -2.13319 X2 -0.91263 0.00000 0.00000 0.00009 0.00010 -0.91253 Y2 0.08291 0.00004 0.00000 -0.00036 -0.00045 0.08246 Z2 0.62002 0.00000 0.00000 -0.00006 -0.00007 0.61995 X3 1.63678 -0.00001 0.00000 -0.00001 0.00000 1.63678 Y3 0.03932 -0.00004 0.00000 -0.00004 -0.00009 0.03922 Z3 1.65999 -0.00005 0.00000 -0.00005 -0.00006 1.65994 X4 -2.89515 0.00000 0.00000 -0.00009 -0.00007 -2.89522 Y4 -0.03792 0.00001 0.00000 0.00090 0.00079 -0.03714 Z4 -2.80842 0.00001 0.00000 0.00023 0.00022 -2.80820 X5 0.11054 -0.00002 0.00000 -0.00065 -0.00061 0.10993 Y5 -1.55876 0.00001 0.00000 -0.00004 -0.00011 -1.55887 Z5 -2.98351 -0.00001 0.00000 -0.00069 -0.00070 -2.98422 X6 -0.09424 -0.00001 0.00000 0.00032 0.00031 -0.09392 Y6 1.78907 0.00000 0.00000 -0.00004 -0.00011 1.78896 Z6 -2.85339 0.00000 0.00000 0.00040 0.00038 -2.85301 X7 -1.88855 0.00000 0.00000 0.00022 0.00025 -1.88830 Y7 -1.43621 0.00001 0.00000 -0.00049 -0.00058 -1.43680 Z7 1.28318 0.00000 0.00000 -0.00015 -0.00016 1.28301 X8 1.54431 -0.00001 0.00000 -0.00025 -0.00023 1.54408 Y8 -0.03736 0.00001 0.00000 0.00092 0.00086 -0.03650 Z8 3.72616 0.00000 0.00000 0.00000 -0.00001 3.72614 X9 2.61783 -0.00001 0.00000 -0.00024 -0.00025 2.61758 Y9 1.78944 0.00000 0.00000 -0.00005 -0.00009 1.78935 Z9 1.13861 0.00001 0.00000 -0.00046 -0.00047 1.13814 X10 2.81453 0.00000 0.00000 0.00040 0.00043 2.81497 Y10 -1.55839 0.00001 0.00000 -0.00005 -0.00009 -1.55848 Z10 0.99654 0.00002 0.00000 0.00087 0.00086 0.99740 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000863 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-2.651683D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 00:46:33 2010.