Entering Gaussian System, Link 0=g03 Input=a0003.gjf Output=a0003.log Initial command: l1.exe .\gxx.inp a0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3164. 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; --------- Acetamide --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.16677 0.00001 0.61493 H 1.13334 0. 1.62261 H 2.06752 0.00001 0.15841 C 0.04207 0. -0.16782 O 0.09975 0. -1.38753 C -1.27079 -0.00001 0.60558 H -2.09628 -0.00001 -0.10676 H -1.34885 -0.88565 1.24742 H -1.34887 0.88563 1.24742 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 7 0 1.166771 0.000007 0.614933 2 1 0 1.133342 0.000004 1.622612 3 1 0 2.067525 0.000009 0.158413 4 6 0 0.042072 0.000002 -0.167818 5 8 0 0.099752 0.000000 -1.387526 6 6 0 -1.270785 -0.000007 0.605579 7 1 0 -2.096278 -0.000012 -0.106763 8 1 0 -1.348855 -0.885647 1.247422 9 1 0 -1.348866 0.885629 1.247424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.008233 0.000000 3 H 1.009836 1.736829 0.000000 4 C 1.370272 2.096786 2.051557 0.000000 5 O 2.269003 3.182647 2.502411 1.221071 0.000000 6 C 2.437574 2.610400 3.368126 1.523725 2.418851 7 H 3.341906 3.663494 4.172239 2.139222 2.542224 8 H 2.740948 2.662038 3.693505 2.173006 3.134610 9 H 2.740949 2.662040 3.693507 2.173006 3.134613 6 7 8 9 6 C 0.000000 7 H 1.090353 0.000000 8 H 1.096546 1.782360 0.000000 9 H 1.096546 1.782360 1.771276 0.000000 Stoichiometry C2H5NO Framework group C1[X(C2H5NO)] Deg. of freedom 21 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 7 0 -0.989730 -0.871740 0.000000 2 1 0 -0.720594 -1.843388 0.000002 3 1 0 -1.972503 -0.639520 0.000002 4 6 0 -0.080306 0.153245 -0.000002 5 8 0 -0.422808 1.325297 0.000000 6 6 0 1.377461 -0.290213 0.000000 7 1 0 2.012582 0.596067 0.000000 8 1 0 1.604082 -0.895771 0.885639 9 1 0 1.604084 -0.895773 -0.885637 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7250008 9.2416807 5.1232426 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -1.870319264276 -1.647350095336 0.000000000000 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 N1 Shell 2 SP 3 bf 2 - 5 -1.870319264276 -1.647350095336 0.000000000000 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 N1 Shell 3 SP 1 bf 6 - 9 -1.870319264276 -1.647350095336 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -1.870319264276 -1.647350095336 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -1.361724863219 -3.483498666420 0.000004445242 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -1.361724863219 -3.483498666420 0.000004445242 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -3.727490426982 -1.208518016521 0.000004353406 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -3.727490426982 -1.208518016521 0.000004353406 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -0.151756130526 0.289590216610 -0.000003740038 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 -0.151756130526 0.289590216610 -0.000003740038 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 -0.151756130526 0.289590216610 -0.000003740038 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -0.151756130526 0.289590216610 -0.000003740038 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 -0.798991927687 2.504448304106 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O5 Shell 14 SP 3 bf 36 - 39 -0.798991927687 2.504448304106 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O5 Shell 15 SP 1 bf 40 - 43 -0.798991927687 2.504448304106 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 -0.798991927687 2.504448304106 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 2.603023285528 -0.548422715316 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 2.603023285528 -0.548422715316 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 2.603023285528 -0.548422715316 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 2.603023285528 -0.548422715316 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 3.803228155259 1.126403199437 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 3.803228155259 1.126403199437 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 3.031275305165 -1.692762163494 1.673615200400 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 3.031275305165 -1.692762163494 1.673615200400 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 3.031279171190 -1.692765126262 -1.673610891361 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 3.031279171190 -1.692765126262 -1.673610891361 0.1612777588D+00 0.1000000000D+01 There are 70 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. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2279599679 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 3802013. 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) = -209.212015758 A.U. after 14 cycles Convg = 0.8744D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 3520243. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 13 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.42D-15 Conv= 1.00D-12. Inverted reduced A of dimension 151 with in-core refinement. Isotropic polarizability for W= 0.000000 29.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10527 -14.35398 -10.28700 -10.19005 -1.02423 Alpha occ. eigenvalues -- -0.89879 -0.73552 -0.58638 -0.53708 -0.46381 Alpha occ. eigenvalues -- -0.44283 -0.39930 -0.39318 -0.36332 -0.26292 Alpha occ. eigenvalues -- -0.24389 Alpha virt. eigenvalues -- 0.03390 0.07123 0.11985 0.13908 0.16370 Alpha virt. eigenvalues -- 0.17611 0.22919 0.31656 0.36031 0.52810 Alpha virt. eigenvalues -- 0.53882 0.58739 0.61328 0.63953 0.69073 Alpha virt. eigenvalues -- 0.69950 0.74363 0.76838 0.85728 0.87137 Alpha virt. eigenvalues -- 0.87767 0.88734 0.92287 0.95425 1.03994 Alpha virt. eigenvalues -- 1.08591 1.20228 1.31829 1.37636 1.38301 Alpha virt. eigenvalues -- 1.41583 1.63913 1.65411 1.76747 1.81088 Alpha virt. eigenvalues -- 1.81986 1.90351 1.97210 2.03870 2.11473 Alpha virt. eigenvalues -- 2.17517 2.21885 2.28080 2.41732 2.42679 Alpha virt. eigenvalues -- 2.59173 2.63650 2.81186 2.96853 3.07046 Alpha virt. eigenvalues -- 3.78602 4.01047 4.18356 4.44624 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.10527 -14.35398 -10.28700 -10.19005 -1.02423 1 1 N 1S 0.00001 0.99260 -0.00018 -0.00005 -0.06234 2 2S 0.00009 0.03486 -0.00012 -0.00029 0.12944 3 2PX 0.00007 -0.00005 -0.00030 -0.00011 0.02165 4 2PY -0.00004 -0.00013 -0.00015 -0.00003 0.03982 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00074 0.00454 0.00203 0.00144 0.11249 7 3PX -0.00102 -0.00002 0.00139 0.00070 -0.00181 8 3PY 0.00054 0.00006 -0.00148 0.00081 0.02587 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00007 -0.00842 -0.00038 -0.00002 0.00364 11 4YY -0.00009 -0.00843 -0.00052 0.00002 0.00824 12 4ZZ 0.00003 -0.00845 -0.00003 -0.00022 -0.00591 13 4XY 0.00001 -0.00005 -0.00037 0.00006 0.00397 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00022 0.00030 -0.00031 -0.00009 0.02779 17 2S 0.00019 -0.00054 -0.00072 0.00028 0.00347 18 3 H 1S -0.00014 0.00030 0.00026 -0.00001 0.03019 19 2S -0.00031 -0.00059 0.00039 0.00036 -0.00171 20 4 C 1S -0.00002 0.00004 0.99293 -0.00127 -0.13163 21 2S 0.00040 0.00020 0.04837 -0.00029 0.25921 22 2PX -0.00004 -0.00024 -0.00046 -0.00013 -0.06916 23 2PY -0.00004 -0.00023 0.00014 0.00004 0.13134 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00263 -0.00059 -0.00877 0.00371 0.07518 26 3PX 0.00168 0.00016 -0.00434 0.00369 0.03203 27 3PY -0.00432 0.00008 0.00463 0.00003 -0.03509 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00011 0.00010 -0.00902 -0.00049 -0.01396 30 4YY -0.00085 0.00011 -0.00820 -0.00024 0.01685 31 4ZZ -0.00007 -0.00001 -0.00951 -0.00015 -0.02219 32 4XY 0.00028 0.00006 -0.00007 0.00008 -0.00892 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 O 1S 0.99270 0.00000 -0.00005 -0.00002 -0.17727 36 2S 0.02548 0.00000 0.00073 -0.00011 0.38016 37 2PX 0.00029 0.00000 -0.00004 0.00002 0.03864 38 2PY -0.00112 0.00003 -0.00002 0.00002 -0.14839 39 2PZ 0.00000 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0.00000 0.00007 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00008 0.00000 0.00000 65 7 H 1S -0.00060 -0.00006 0.00000 0.00000 0.00000 66 2S 0.00540 -0.00168 0.00000 0.00005 -0.00010 67 8 H 1S 0.00004 0.00002 -0.00003 0.00000 0.00000 68 2S 0.00181 0.00018 -0.00091 0.00000 0.00001 69 9 H 1S 0.00004 0.00002 -0.00003 0.00000 0.00000 70 2S 0.00181 0.00018 -0.00091 0.00000 0.00001 46 47 48 49 50 46 4ZZ 0.00030 47 4XY 0.00000 0.00156 48 4XZ 0.00000 0.00000 0.00017 49 4YZ 0.00000 0.00000 0.00000 0.00200 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 2.05127 51 2S 0.00000 0.00000 0.00000 0.00000 -0.01160 52 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00002 -0.00034 0.00000 0.00000 -0.03630 56 3PX -0.00001 -0.00011 0.00000 0.00000 0.00000 57 3PY -0.00007 -0.00007 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00002 0.00001 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00132 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00150 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00150 62 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00179 66 2S 0.00000 0.00000 0.00000 0.00000 -0.00055 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00167 68 2S 0.00000 0.00001 0.00000 -0.00001 -0.00046 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00167 70 2S 0.00000 0.00001 0.00000 -0.00001 -0.00046 51 52 53 54 55 51 2S 0.29853 52 2PX 0.00000 0.39026 53 2PY 0.00000 0.00000 0.41364 54 2PZ 0.00000 0.00000 0.00000 0.40235 55 3S 0.24964 0.00000 0.00000 0.00000 0.42201 56 3PX 0.00000 0.11622 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.11954 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.10699 0.00000 59 4XX -0.00296 0.00000 0.00000 0.00000 -0.00081 60 4YY 0.00038 0.00000 0.00000 0.00000 -0.00078 61 4ZZ 0.00042 0.00000 0.00000 0.00000 -0.00009 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.02933 0.03299 0.06552 0.00000 0.03901 66 2S 0.01120 0.02119 0.03295 0.00000 -0.00205 67 8 H 1S 0.02704 0.00395 0.02944 0.06321 0.02976 68 2S 0.00950 0.00266 0.01810 0.03886 -0.00773 69 9 H 1S 0.02704 0.00395 0.02944 0.06321 0.02976 70 2S 0.00950 0.00266 0.01810 0.03886 -0.00773 56 57 58 59 60 56 3PX 0.11761 57 3PY 0.00000 0.11047 58 3PZ 0.00000 0.00000 0.08871 59 4XX 0.00000 0.00000 0.00000 0.00115 60 4YY 0.00000 0.00000 0.00000 -0.00005 0.00067 61 4ZZ 0.00000 0.00000 0.00000 -0.00020 0.00006 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.02389 0.04409 0.00000 0.00003 0.00256 66 2S 0.02515 0.03201 0.00000 0.00003 0.00239 67 8 H 1S 0.00259 0.02150 0.04153 -0.00093 0.00014 68 2S 0.00322 0.02121 0.03912 -0.00191 0.00019 69 9 H 1S 0.00259 0.02150 0.04153 -0.00093 0.00014 70 2S 0.00322 0.02121 0.03912 -0.00191 0.00019 61 62 63 64 65 61 4ZZ 0.00106 62 4XY 0.00000 0.00101 63 4XZ 0.00000 0.00000 0.00031 64 4YZ 0.00000 0.00000 0.00000 0.00133 65 7 H 1S -0.00076 0.00353 0.00000 0.00000 0.20887 66 2S -0.00164 0.00064 0.00000 0.00000 0.09203 67 8 H 1S 0.00260 0.00018 0.00036 0.00318 -0.00038 68 2S 0.00246 0.00005 0.00008 0.00067 -0.00583 69 9 H 1S 0.00260 0.00018 0.00036 0.00318 -0.00038 70 2S 0.00246 0.00005 0.00008 0.00067 -0.00583 66 67 68 69 70 66 2S 0.11214 67 8 H 1S -0.00429 0.20987 68 2S -0.01046 0.10316 0.13369 69 9 H 1S -0.00429 -0.00039 -0.00604 0.20987 70 2S -0.01046 -0.00604 -0.01635 0.10316 0.13369 Gross orbital populations: 1 1 1 N 1S 1.99152 2 2S 0.76578 3 2PX 0.79856 4 2PY 0.79517 5 2PZ 0.98712 6 3S 0.81535 7 3PX 0.40177 8 3PY 0.38427 9 3PZ 0.77514 10 4XX 0.01885 11 4YY 0.01928 12 4ZZ -0.02519 13 4XY 0.00543 14 4XZ 0.00101 15 4YZ 0.00158 16 2 H 1S 0.50527 17 2S 0.16330 18 3 H 1S 0.49961 19 2S 0.15948 20 4 C 1S 1.99196 21 2S 0.72901 22 2PX 0.72412 23 2PY 0.72814 24 2PZ 0.50378 25 3S 0.28911 26 3PX 0.11220 27 3PY 0.00433 28 3PZ 0.27907 29 4XX 0.00069 30 4YY 0.01583 31 4ZZ -0.02962 32 4XY 0.04420 33 4XZ 0.00719 34 4YZ 0.02503 35 5 O 1S 1.99248 36 2S 0.90273 37 2PX 1.10141 38 2PY 0.91946 39 2PZ 0.85751 40 3S 1.03623 41 3PX 0.65497 42 3PY 0.45938 43 3PZ 0.57331 44 4XX -0.01329 45 4YY -0.00066 46 4ZZ -0.00983 47 4XY 0.00710 48 4XZ 0.00083 49 4YZ 0.00943 50 6 C 1S 1.99188 51 2S 0.67713 52 2PX 0.69686 53 2PY 0.73297 54 2PZ 0.71690 55 3S 0.65407 56 3PX 0.30827 57 3PY 0.37993 58 3PZ 0.35646 59 4XX -0.00117 60 4YY 0.00310 61 4ZZ 0.00536 62 4XY 0.00793 63 4XZ 0.00258 64 4YZ 0.00919 65 7 H 1S 0.52097 66 2S 0.29025 67 8 H 1S 0.52140 68 2S 0.31256 69 9 H 1S 0.52140 70 2S 0.31256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.127334 0.294087 0.285608 0.258566 -0.098724 -0.142991 2 H 0.294087 0.398045 -0.021423 -0.009080 0.003715 0.002991 3 H 0.285608 -0.021423 0.381945 -0.002054 0.007233 0.008411 4 C 0.258566 -0.009080 -0.002054 4.270480 0.640389 0.327726 5 O -0.098724 0.003715 0.007233 0.640389 8.015341 -0.084842 6 C -0.142991 0.002991 0.008411 0.327726 -0.084842 5.372682 7 H 0.005092 -0.000202 -0.000207 -0.021576 0.005271 0.359712 8 H 0.003334 0.000219 -0.000216 -0.019707 0.001339 0.348889 9 H 0.003334 0.000219 -0.000216 -0.019707 0.001339 0.348888 7 8 9 1 N 0.005092 0.003334 0.003334 2 H -0.000202 0.000219 0.000219 3 H -0.000207 -0.000216 -0.000216 4 C -0.021576 -0.019707 -0.019707 5 O 0.005271 0.001339 0.001339 6 C 0.359712 0.348889 0.348888 7 H 0.505067 -0.020971 -0.020971 8 H -0.020971 0.549894 -0.028820 9 H -0.020971 -0.028820 0.549895 Mulliken atomic charges: 1 1 N -0.735641 2 H 0.331428 3 H 0.340918 4 C 0.574962 5 O -0.491062 6 C -0.541467 7 H 0.188784 8 H 0.166039 9 H 0.166039 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.063295 2 H 0.000000 3 H 0.000000 4 C 0.574962 5 O -0.491062 6 C -0.020605 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.704259 2 H 0.210762 3 H 0.211651 4 C 1.060760 5 O -0.744230 6 C -0.057222 7 H 0.021691 8 H 0.000424 9 H 0.000424 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.281846 2 H 0.000000 3 H 0.000000 4 C 1.060760 5 O -0.744230 6 C -0.034683 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.7928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1908 Y= -3.7750 Z= 0.0000 Tot= 3.7798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4326 YY= -25.0879 ZZ= -24.6056 XY= 2.3870 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9428 YY= -1.7125 ZZ= -1.2302 XY= 2.3870 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.5084 YYY= -10.8762 ZZZ= 0.0000 XYY= -1.0356 XXY= -1.5586 XXZ= 0.0000 XZZ= 0.1484 YZZ= 1.0446 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.7566 YYYY= -120.8686 ZZZZ= -28.5258 XXXY= 8.9482 XXXZ= 0.0000 YYYX= 7.9464 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.1441 XXZZ= -34.3444 YYZZ= -26.4593 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.8956 N-N= 1.212279599679D+02 E-N=-7.311832710547D+02 KE= 2.072844569675D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.10527 29.02722 2 (A)--O -14.35398 21.95498 3 (A)--O -10.28700 15.88649 4 (A)--O -10.19005 15.88087 5 (A)--O -1.02423 2.50424 6 (A)--O -0.89879 2.09362 7 (A)--O -0.73552 1.43336 8 (A)--O -0.58638 1.69898 9 (A)--O -0.53708 1.35691 10 (A)--O -0.46381 1.62381 11 (A)--O -0.44283 1.06275 12 (A)--O -0.39930 1.33770 13 (A)--O -0.39318 2.00569 14 (A)--O -0.36332 1.46840 15 (A)--O -0.26292 1.96485 16 (A)--O -0.24389 2.34235 17 (A)--V 0.03390 1.93123 18 (A)--V 0.07123 1.10911 19 (A)--V 0.11985 1.02156 20 (A)--V 0.13908 1.13613 21 (A)--V 0.16370 0.98909 22 (A)--V 0.17611 1.09299 23 (A)--V 0.22919 1.86642 24 (A)--V 0.31656 1.72289 25 (A)--V 0.36031 2.04322 26 (A)--V 0.52810 2.09441 27 (A)--V 0.53882 1.85732 28 (A)--V 0.58739 2.11983 29 (A)--V 0.61328 2.09561 30 (A)--V 0.63953 2.04811 31 (A)--V 0.69073 3.23695 32 (A)--V 0.69950 2.27537 33 (A)--V 0.74363 2.54951 34 (A)--V 0.76838 2.19422 35 (A)--V 0.85728 2.61425 36 (A)--V 0.87137 2.78704 37 (A)--V 0.87767 2.84352 38 (A)--V 0.88734 2.95362 39 (A)--V 0.92287 2.69280 40 (A)--V 0.95425 2.71828 41 (A)--V 1.03994 3.43686 42 (A)--V 1.08591 2.99998 43 (A)--V 1.20228 2.25335 44 (A)--V 1.31829 2.69180 45 (A)--V 1.37636 2.55529 46 (A)--V 1.38301 2.66908 47 (A)--V 1.41583 2.59104 48 (A)--V 1.63913 2.76414 49 (A)--V 1.65411 2.82885 50 (A)--V 1.76747 3.09766 51 (A)--V 1.81088 3.26498 52 (A)--V 1.81986 2.83976 53 (A)--V 1.90351 3.13205 54 (A)--V 1.97210 3.21237 55 (A)--V 2.03870 3.33723 56 (A)--V 2.11473 3.67680 57 (A)--V 2.17517 3.50529 58 (A)--V 2.21885 3.62438 59 (A)--V 2.28080 3.83624 60 (A)--V 2.41732 3.97053 61 (A)--V 2.42679 3.71727 62 (A)--V 2.59173 4.44059 63 (A)--V 2.63650 3.86768 64 (A)--V 2.81186 4.66261 65 (A)--V 2.96853 5.02051 66 (A)--V 3.07046 4.76805 67 (A)--V 3.78602 9.98362 68 (A)--V 4.01047 10.37494 69 (A)--V 4.18356 10.50359 70 (A)--V 4.44624 10.48109 Total kinetic energy from orbitals= 2.072844569675D+02 Exact polarizability: 33.249 0.589 36.357 0.000 0.000 19.773 Approx polarizability: 40.194 -0.168 59.324 0.000 0.000 26.918 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000047499 0.000000180 -0.000135936 2 1 -0.000010237 0.000000034 -0.000005415 3 1 0.000016152 0.000000004 0.000067632 4 6 -0.000084022 -0.000000729 -0.000028833 5 8 0.000016869 0.000000277 0.000089241 6 6 0.000026514 -0.000000054 0.000172595 7 1 0.000017668 0.000000013 -0.000070354 8 1 -0.000015179 0.000012639 -0.000044586 9 1 -0.000015264 -0.000012365 -0.000044344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172595 RMS 0.000055220 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000047( 1) 0.000000( 10) -0.000136( 19) 2 H -0.000010( 2) 0.000000( 11) -0.000005( 20) 3 H 0.000016( 3) 0.000000( 12) 0.000068( 21) 4 C -0.000084( 4) -0.000001( 13) -0.000029( 22) 5 O 0.000017( 5) 0.000000( 14) 0.000089( 23) 6 C 0.000027( 6) 0.000000( 15) 0.000173( 24) 7 H 0.000018( 7) 0.000000( 16) -0.000070( 25) 8 H -0.000015( 8) 0.000013( 17) -0.000045( 26) 9 H -0.000015( 9) -0.000012( 18) -0.000044( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000172595 RMS 0.000055220 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. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2279599679 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 121.2279599679 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= 3801965. SCF Done: E(RB+HF-LYP) = -209.211933239 A.U. after 9 cycles Convg = 0.6998D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 3519245. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 29.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10472 -14.35210 -10.28687 -10.19378 -1.02362 Alpha occ. eigenvalues -- -0.89721 -0.73822 -0.58567 -0.53549 -0.46504 Alpha occ. eigenvalues -- -0.44514 -0.40213 -0.39359 -0.36406 -0.26136 Alpha occ. eigenvalues -- -0.24360 Alpha virt. eigenvalues -- 0.03363 0.07246 0.11958 0.13938 0.15936 Alpha virt. eigenvalues -- 0.17212 0.22693 0.31680 0.36011 0.52587 Alpha virt. eigenvalues -- 0.53713 0.58505 0.61340 0.63811 0.69130 Alpha virt. eigenvalues -- 0.70079 0.74526 0.76703 0.85326 0.87340 Alpha virt. eigenvalues -- 0.87685 0.88821 0.92124 0.95106 1.04056 Alpha virt. eigenvalues -- 1.08658 1.20277 1.31838 1.37603 1.38279 Alpha virt. eigenvalues -- 1.41600 1.63884 1.65550 1.76653 1.81071 Alpha virt. eigenvalues -- 1.82014 1.90261 1.97116 2.03893 2.11511 Alpha virt. eigenvalues -- 2.17305 2.21744 2.28093 2.41616 2.42603 Alpha virt. eigenvalues -- 2.59257 2.63693 2.81208 2.96904 3.07092 Alpha virt. eigenvalues -- 3.78804 4.01080 4.18142 4.44507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.119958 0.294339 0.287756 0.263631 -0.098642 -0.144506 2 H 0.294339 0.398572 -0.021096 -0.009669 0.003722 0.003006 3 H 0.287756 -0.021096 0.373415 -0.002480 0.006817 0.008275 4 C 0.263631 -0.009669 -0.002480 4.267806 0.640756 0.323109 5 O -0.098642 0.003722 0.006817 0.640756 8.012867 -0.084990 6 C -0.144506 0.003006 0.008275 0.323109 -0.084990 5.382724 7 H 0.005140 -0.000202 -0.000204 -0.021201 0.005588 0.358027 8 H 0.003509 0.000195 -0.000210 -0.019305 0.001319 0.347955 9 H 0.003509 0.000195 -0.000210 -0.019305 0.001319 0.347955 7 8 9 1 N 0.005140 0.003509 0.003509 2 H -0.000202 0.000195 0.000195 3 H -0.000204 -0.000210 -0.000210 4 C -0.021201 -0.019305 -0.019305 5 O 0.005588 0.001319 0.001319 6 C 0.358027 0.347955 0.347955 7 H 0.512854 -0.021449 -0.021449 8 H -0.021449 0.553912 -0.029217 9 H -0.021449 -0.029217 0.553912 Mulliken atomic charges: 1 1 N -0.734694 2 H 0.330937 3 H 0.347935 4 C 0.576658 5 O -0.488757 6 C -0.541556 7 H 0.182896 8 H 0.163290 9 H 0.163290 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.055822 2 H 0.000000 3 H 0.000000 4 C 0.576658 5 O -0.488757 6 C -0.032079 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.705247 2 H 0.210945 3 H 0.219609 4 C 1.060646 5 O -0.742001 6 C -0.054602 7 H 0.016725 8 H -0.003037 9 H -0.003037 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.274694 2 H 0.000000 3 H 0.000000 4 C 1.060646 5 O -0.742001 6 C -0.043951 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.8375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0312 Y= -3.7778 Z= 0.0000 Tot= 3.7780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4825 YY= -25.0822 ZZ= -24.6215 XY= 2.4284 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9129 YY= -1.6868 ZZ= -1.2261 XY= 2.4284 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3480 YYY= -10.8651 ZZZ= 0.0000 XYY= -1.2197 XXY= -1.6041 XXZ= 0.0000 XZZ= 0.0548 YZZ= 1.0593 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -154.2622 YYYY= -120.8391 ZZZZ= -28.5793 XXXY= 9.1953 XXXZ= 0.0000 YYYX= 8.0115 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.1878 XXZZ= -34.4250 YYZZ= -26.4770 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.8392 N-N= 1.212279599679D+02 E-N=-7.311719781735D+02 KE= 2.072831402496D+02 Exact polarizability: 33.188 0.603 36.433 0.000 0.000 19.802 Approx polarizability: 40.134 -0.143 59.538 0.000 0.000 26.951 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001257661 0.000776801 -0.000000178 2 1 -0.000281623 -0.000025788 -0.000000036 3 1 -0.000307316 -0.000084408 -0.000000006 4 6 -0.002345240 -0.000449125 0.000000729 5 8 0.001276712 -0.000072983 -0.000000277 6 6 0.000538904 -0.000338675 0.000000057 7 1 -0.000044058 0.000217099 -0.000000013 8 1 -0.000047590 -0.000011353 0.000057045 9 1 -0.000047450 -0.000011569 -0.000057321 ------------------------------------------------------------------- Cartesian Forces: Max 0.002345240 RMS 0.000613713 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. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2279599679 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 121.2279599679 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= 3801965. SCF Done: E(RB+HF-LYP) = -209.212217011 A.U. after 9 cycles Convg = 0.6841D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 3519245. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 29.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10583 -14.35588 -10.28713 -10.18635 -1.02486 Alpha occ. eigenvalues -- -0.90039 -0.73288 -0.58712 -0.53871 -0.46265 Alpha occ. eigenvalues -- -0.44065 -0.39719 -0.39197 -0.36247 -0.26449 Alpha occ. eigenvalues -- -0.24420 Alpha virt. eigenvalues -- 0.03413 0.06949 0.11896 0.13993 0.16839 Alpha virt. eigenvalues -- 0.18013 0.23146 0.31631 0.36051 0.53028 Alpha virt. eigenvalues -- 0.54041 0.58968 0.61313 0.64098 0.69017 Alpha virt. eigenvalues -- 0.69827 0.74204 0.76975 0.86127 0.86915 Alpha virt. eigenvalues -- 0.87765 0.88699 0.92469 0.95772 1.03933 Alpha virt. eigenvalues -- 1.08525 1.20177 1.31817 1.37664 1.38329 Alpha virt. eigenvalues -- 1.41569 1.63940 1.65270 1.76840 1.81101 Alpha virt. eigenvalues -- 1.81957 1.90443 1.97303 2.03844 2.11428 Alpha virt. eigenvalues -- 2.17726 2.22022 2.28074 2.41847 2.42757 Alpha virt. eigenvalues -- 2.59088 2.63606 2.81165 2.96801 3.07000 Alpha virt. eigenvalues -- 3.78399 4.01012 4.18566 4.44743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.134954 0.293831 0.283232 0.253408 -0.098824 -0.141488 2 H 0.293831 0.397511 -0.021749 -0.008495 0.003707 0.002981 3 H 0.283232 -0.021749 0.390764 -0.001596 0.007663 0.008549 4 C 0.253408 -0.008495 -0.001596 4.273659 0.639956 0.331934 5 O -0.098824 0.003707 0.007663 0.639956 8.017850 -0.084705 6 C -0.141488 0.002981 0.008549 0.331934 -0.084705 5.363314 7 H 0.005046 -0.000202 -0.000210 -0.021921 0.004965 0.361258 8 H 0.003163 0.000243 -0.000222 -0.020093 0.001359 0.349765 9 H 0.003163 0.000243 -0.000222 -0.020093 0.001359 0.349765 7 8 9 1 N 0.005046 0.003163 0.003163 2 H -0.000202 0.000243 0.000243 3 H -0.000210 -0.000222 -0.000222 4 C -0.021921 -0.020093 -0.020093 5 O 0.004965 0.001359 0.001359 6 C 0.361258 0.349765 0.349765 7 H 0.497416 -0.020496 -0.020496 8 H -0.020496 0.545912 -0.028428 9 H -0.020496 -0.028428 0.545912 Mulliken atomic charges: 1 1 N -0.736484 2 H 0.331929 3 H 0.333791 4 C 0.573240 5 O -0.493331 6 C -0.541374 7 H 0.194639 8 H 0.168795 9 H 0.168795 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.070764 2 H 0.000000 3 H 0.000000 4 C 0.573240 5 O -0.493331 6 C -0.009145 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.703089 2 H 0.210580 3 H 0.203532 4 C 1.060731 5 O -0.746349 6 C -0.059919 7 H 0.026667 8 H 0.003924 9 H 0.003924 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.288978 2 H 0.000000 3 H 0.000000 4 C 1.060731 5 O -0.746349 6 C -0.025405 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.7499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3507 Y= -3.7722 Z= 0.0000 Tot= 3.7885 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3850 YY= -25.0935 ZZ= -24.5899 XY= 2.3453 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9711 YY= -1.7373 ZZ= -1.2338 XY= 2.3453 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.6661 YYY= -10.8872 ZZZ= 0.0000 XYY= -0.8518 XXY= -1.5125 XXZ= 0.0000 XZZ= 0.2422 YZZ= 1.0300 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.2758 YYYY= -120.8979 ZZZZ= -28.4729 XXXY= 8.6976 XXXZ= 0.0000 YYYX= 7.8805 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.1031 XXZZ= -34.2653 YYZZ= -26.4419 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.9520 N-N= 1.212279599679D+02 E-N=-7.311943330859D+02 KE= 2.072857992128D+02 Exact polarizability: 33.321 0.574 36.282 0.000 0.000 19.742 Approx polarizability: 40.274 -0.192 59.120 0.000 0.000 26.886 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001397007 -0.000542414 -0.000000181 2 1 0.000299033 0.000037530 -0.000000033 3 1 0.000272311 -0.000047928 -0.000000002 4 6 0.002487459 0.000550804 0.000000728 5 8 -0.001274169 -0.000103550 -0.000000276 6 6 -0.000500780 -0.000019107 0.000000051 7 1 -0.000011333 -0.000079399 -0.000000013 8 1 0.000062173 0.000102138 -0.000077555 9 1 0.000062313 0.000101925 0.000077281 ------------------------------------------------------------------- Cartesian Forces: Max 0.002487459 RMS 0.000633518 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. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2279599679 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 121.2279599679 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= 3801965. SCF Done: E(RB+HF-LYP) = -209.214887229 A.U. after 9 cycles Convg = 0.9031D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 3519245. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 29.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10572 -14.35240 -10.28698 -10.18907 -1.02469 Alpha occ. eigenvalues -- -0.89744 -0.73462 -0.58501 -0.53523 -0.46353 Alpha occ. eigenvalues -- -0.44193 -0.39903 -0.39378 -0.36279 -0.26232 Alpha occ. eigenvalues -- -0.24467 Alpha virt. eigenvalues -- 0.03415 0.07487 0.12191 0.14220 0.16294 Alpha virt. eigenvalues -- 0.17845 0.23022 0.31625 0.36109 0.52949 Alpha virt. eigenvalues -- 0.53903 0.58869 0.61395 0.63992 0.69033 Alpha virt. eigenvalues -- 0.70149 0.74524 0.76918 0.85919 0.87042 Alpha virt. eigenvalues -- 0.87839 0.89003 0.92224 0.95582 1.03817 Alpha virt. eigenvalues -- 1.08419 1.20325 1.31970 1.37703 1.38326 Alpha virt. eigenvalues -- 1.41580 1.63861 1.65561 1.76767 1.81077 Alpha virt. eigenvalues -- 1.81889 1.90315 1.97239 2.03858 2.11573 Alpha virt. eigenvalues -- 2.17613 2.22014 2.28215 2.41782 2.42732 Alpha virt. eigenvalues -- 2.59275 2.63596 2.81234 2.96708 3.07042 Alpha virt. eigenvalues -- 3.78780 4.00944 4.18397 4.44664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.116132 0.295752 0.286189 0.264698 -0.098952 -0.141292 2 H 0.295752 0.390201 -0.021118 -0.009231 0.003651 0.002693 3 H 0.286189 -0.021118 0.382283 -0.002763 0.007151 0.008358 4 C 0.264698 -0.009231 -0.002763 4.266407 0.639205 0.329323 5 O -0.098952 0.003651 0.007151 0.639205 8.026405 -0.085300 6 C -0.141292 0.002693 0.008358 0.329323 -0.085300 5.368425 7 H 0.005161 -0.000194 -0.000210 -0.022019 0.005262 0.358439 8 H 0.003107 0.000229 -0.000212 -0.019461 0.001363 0.350133 9 H 0.003107 0.000229 -0.000212 -0.019461 0.001363 0.350133 7 8 9 1 N 0.005161 0.003107 0.003107 2 H -0.000194 0.000229 0.000229 3 H -0.000210 -0.000212 -0.000212 4 C -0.022019 -0.019461 -0.019461 5 O 0.005262 0.001363 0.001363 6 C 0.358439 0.350133 0.350133 7 H 0.514469 -0.021277 -0.021277 8 H -0.021277 0.543079 -0.027803 9 H -0.021277 -0.027803 0.543079 Mulliken atomic charges: 1 1 N -0.733900 2 H 0.337789 3 H 0.340534 4 C 0.573303 5 O -0.500145 6 C -0.540913 7 H 0.181647 8 H 0.170843 9 H 0.170843 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.055578 2 H 0.000000 3 H 0.000000 4 C 0.573303 5 O -0.500145 6 C -0.017580 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.704816 2 H 0.217940 3 H 0.212086 4 C 1.063851 5 O -0.756027 6 C -0.058817 7 H 0.016551 8 H 0.004617 9 H 0.004617 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.274791 2 H 0.000000 3 H 0.000000 4 C 1.063851 5 O -0.756027 6 C -0.033033 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.7373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1878 Y= -3.9494 Z= 0.0000 Tot= 3.9539 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4134 YY= -25.0594 ZZ= -24.5786 XY= 2.3745 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9370 YY= -1.7090 ZZ= -1.2281 XY= 2.3745 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.5634 YYY= -11.4551 ZZZ= 0.0000 XYY= -1.0382 XXY= -1.8439 XXZ= 0.0000 XZZ= 0.1827 YZZ= 0.9445 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.7703 YYYY= -120.6470 ZZZZ= -28.4379 XXXY= 8.6905 XXXZ= 0.0000 YYYX= 8.0536 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.0188 XXZZ= -34.2487 YYZZ= -26.4046 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.9445 N-N= 1.212279599679D+02 E-N=-7.312048410730D+02 KE= 2.072841650322D+02 Exact polarizability: 33.264 0.665 36.273 0.000 0.000 19.722 Approx polarizability: 40.229 0.007 59.093 0.000 0.000 26.854 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000955988 0.001514494 -0.000000178 2 1 -0.000046265 -0.000272864 -0.000000037 3 1 -0.000007271 -0.000327299 -0.000000005 4 6 -0.000369951 -0.003044686 0.000000729 5 8 -0.000419427 0.002165581 -0.000000275 6 6 -0.000141140 -0.000187376 0.000000053 7 1 0.000047049 0.000114248 -0.000000013 8 1 -0.000009562 0.000019057 -0.000174378 9 1 -0.000009422 0.000018843 0.000174104 ------------------------------------------------------------------- Cartesian Forces: Max 0.003044686 RMS 0.000811855 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. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2279599679 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 121.2279599679 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= 3801965. SCF Done: E(RB+HF-LYP) = -209.209274118 A.U. after 9 cycles Convg = 0.9027D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 3519245. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 29.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10484 -14.35559 -10.28702 -10.19104 -1.02380 Alpha occ. eigenvalues -- -0.90015 -0.73645 -0.58777 -0.53894 -0.46413 Alpha occ. eigenvalues -- -0.44375 -0.39964 -0.39250 -0.36387 -0.26351 Alpha occ. eigenvalues -- -0.24313 Alpha virt. eigenvalues -- 0.03363 0.06742 0.11778 0.13598 0.16454 Alpha virt. eigenvalues -- 0.17378 0.22817 0.31685 0.35954 0.52671 Alpha virt. eigenvalues -- 0.53860 0.58604 0.61262 0.63912 0.69101 Alpha virt. eigenvalues -- 0.69760 0.74203 0.76759 0.85536 0.87163 Alpha virt. eigenvalues -- 0.87679 0.88537 0.92357 0.95272 1.04171 Alpha virt. eigenvalues -- 1.08761 1.20133 1.31689 1.37569 1.38277 Alpha virt. eigenvalues -- 1.41585 1.63963 1.65259 1.76726 1.81096 Alpha virt. eigenvalues -- 1.82082 1.90387 1.97180 2.03881 2.11371 Alpha virt. eigenvalues -- 2.17421 2.21755 2.27944 2.41681 2.42625 Alpha virt. eigenvalues -- 2.59069 2.63703 2.81137 2.96997 3.07051 Alpha virt. eigenvalues -- 3.78423 4.01148 4.18314 4.44584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.138730 0.292234 0.285018 0.252349 -0.098492 -0.144713 2 H 0.292234 0.406122 -0.021725 -0.008903 0.003781 0.003305 3 H 0.285018 -0.021725 0.381604 -0.001344 0.007315 0.008465 4 C 0.252349 -0.008903 -0.001344 4.274808 0.641446 0.326117 5 O -0.098492 0.003781 0.007315 0.641446 8.004363 -0.084371 6 C -0.144713 0.003305 0.008465 0.326117 -0.084371 5.377111 7 H 0.005025 -0.000210 -0.000204 -0.021138 0.005277 0.360869 8 H 0.003567 0.000208 -0.000219 -0.019957 0.001316 0.347590 9 H 0.003567 0.000208 -0.000219 -0.019957 0.001316 0.347590 7 8 9 1 N 0.005025 0.003567 0.003567 2 H -0.000210 0.000208 0.000208 3 H -0.000204 -0.000219 -0.000219 4 C -0.021138 -0.019957 -0.019957 5 O 0.005277 0.001316 0.001316 6 C 0.360869 0.347590 0.347590 7 H 0.495825 -0.020664 -0.020664 8 H -0.020664 0.556787 -0.029852 9 H -0.020664 -0.029852 0.556788 Mulliken atomic charges: 1 1 N -0.737284 2 H 0.324980 3 H 0.341310 4 C 0.576578 5 O -0.481950 6 C -0.541964 7 H 0.195883 8 H 0.161224 9 H 0.161224 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.070994 2 H 0.000000 3 H 0.000000 4 C 0.576578 5 O -0.481950 6 C -0.023634 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.703521 2 H 0.203423 3 H 0.211226 4 C 1.057522 5 O -0.732331 6 C -0.055622 7 H 0.026822 8 H -0.003760 9 H -0.003760 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.288871 2 H 0.000000 3 H 0.000000 4 C 1.057522 5 O -0.732331 6 C -0.036320 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.8499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1934 Y= -3.6001 Z= 0.0000 Tot= 3.6053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4521 YY= -25.1177 ZZ= -24.6330 XY= 2.3993 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9488 YY= -1.7168 ZZ= -1.2321 XY= 2.3993 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.4556 YYY= -10.2937 ZZZ= 0.0000 XYY= -1.0330 XXY= -1.2734 XXZ= 0.0000 XZZ= 0.1137 YZZ= 1.1452 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.7480 YYYY= -121.1020 ZZZZ= -28.6148 XXXY= 9.2049 XXXZ= 0.0000 YYYX= 7.8370 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.2721 XXZZ= -34.4411 YYZZ= -26.5152 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.8464 N-N= 1.212279599679D+02 E-N=-7.311614731408D+02 KE= 2.072847360388D+02 Exact polarizability: 33.234 0.513 36.445 0.000 0.000 19.822 Approx polarizability: 40.161 -0.341 59.569 0.000 0.000 26.983 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001117365 -0.001259066 -0.000000181 2 1 0.000067388 0.000256440 -0.000000032 3 1 0.000004051 0.000187297 -0.000000003 4 6 0.000531787 0.003123854 0.000000728 5 8 0.000418780 -0.002305085 -0.000000279 6 6 0.000162135 -0.000162656 0.000000055 7 1 -0.000108870 0.000029921 -0.000000013 8 1 0.000020977 0.000064755 0.000153095 9 1 0.000021117 0.000064540 -0.000153370 ------------------------------------------------------------------- Cartesian Forces: Max 0.003123854 RMS 0.000829790 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. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2279599679 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 121.2279599502 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= 3801965. SCF Done: E(RB+HF-LYP) = -209.212051057 A.U. after 8 cycles Convg = 0.4899D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 3519245. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 29.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10527 -14.35399 -10.28700 -10.19006 -1.02424 Alpha occ. eigenvalues -- -0.89879 -0.73553 -0.58638 -0.53708 -0.46382 Alpha occ. eigenvalues -- -0.44282 -0.39931 -0.39319 -0.36332 -0.26292 Alpha occ. eigenvalues -- -0.24390 Alpha virt. eigenvalues -- 0.03389 0.07122 0.11979 0.13903 0.16366 Alpha virt. eigenvalues -- 0.17626 0.22919 0.31655 0.36030 0.52808 Alpha virt. eigenvalues -- 0.53883 0.58738 0.61326 0.63955 0.69073 Alpha virt. eigenvalues -- 0.69951 0.74363 0.76839 0.85721 0.87137 Alpha virt. eigenvalues -- 0.87770 0.88735 0.92286 0.95427 1.03994 Alpha virt. eigenvalues -- 1.08591 1.20229 1.31829 1.37636 1.38301 Alpha virt. eigenvalues -- 1.41583 1.63912 1.65411 1.76747 1.81087 Alpha virt. eigenvalues -- 1.81986 1.90351 1.97209 2.03869 2.11472 Alpha virt. eigenvalues -- 2.17517 2.21885 2.28080 2.41731 2.42679 Alpha virt. eigenvalues -- 2.59173 2.63650 2.81186 2.96853 3.07046 Alpha virt. eigenvalues -- 3.78602 4.01047 4.18355 4.44624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.127352 0.294088 0.285609 0.258539 -0.098717 -0.142989 2 H 0.294088 0.398043 -0.021423 -0.009081 0.003715 0.002991 3 H 0.285609 -0.021423 0.381942 -0.002054 0.007232 0.008411 4 C 0.258539 -0.009081 -0.002054 4.270579 0.640339 0.327717 5 O -0.098717 0.003715 0.007232 0.640339 8.015375 -0.084841 6 C -0.142989 0.002991 0.008411 0.327717 -0.084841 5.372797 7 H 0.005093 -0.000202 -0.000207 -0.021575 0.005271 0.359719 8 H 0.003324 0.000223 -0.000221 -0.019982 0.001401 0.346767 9 H 0.003341 0.000215 -0.000210 -0.019433 0.001279 0.350864 7 8 9 1 N 0.005093 0.003324 0.003341 2 H -0.000202 0.000223 0.000215 3 H -0.000207 -0.000221 -0.000210 4 C -0.021575 -0.019982 -0.019433 5 O 0.005271 0.001401 0.001279 6 C 0.359719 0.346767 0.350864 7 H 0.505062 -0.021707 -0.020244 8 H -0.021707 0.560684 -0.028816 9 H -0.020244 -0.028816 0.539292 Mulliken atomic charges: 1 1 N -0.735640 2 H 0.331430 3 H 0.340920 4 C 0.574951 5 O -0.491054 6 C -0.541436 7 H 0.188791 8 H 0.158327 9 H 0.173711 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.063289 2 H 0.000000 3 H 0.000000 4 C 0.574951 5 O -0.491054 6 C -0.020607 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.704291 2 H 0.210763 3 H 0.211658 4 C 1.060749 5 O -0.744196 6 C -0.057222 7 H 0.021709 8 H -0.005515 9 H 0.006346 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.281871 2 H 0.000000 3 H 0.000000 4 C 1.060749 5 O -0.744196 6 C -0.034682 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.7932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1907 Y= -3.7749 Z= -0.0950 Tot= 3.7809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4327 YY= -25.0880 ZZ= -24.6060 XY= 2.3872 XZ= -0.0648 YZ= 0.0358 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9428 YY= -1.7124 ZZ= -1.2304 XY= 2.3872 XZ= -0.0648 YZ= 0.0358 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.5089 YYY= -10.8758 ZZZ= -0.1611 XYY= -1.0359 XXY= -1.5581 XXZ= -0.1900 XZZ= 0.1480 YZZ= 1.0450 YYZ= -0.1106 XYZ= 0.0591 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.7576 YYYY= -120.8690 ZZZZ= -28.5271 XXXY= 8.9493 XXXZ= -0.2748 YYYX= 7.9471 YYYZ= 0.0682 ZZZX= -0.1613 ZZZY= 0.0930 XXYY= -48.1447 XXZZ= -34.3454 YYZZ= -26.4599 XXYZ= 0.1359 YYXZ= -0.0727 ZZXY= -1.8950 N-N= 1.212279599502D+02 E-N=-7.311831895818D+02 KE= 2.072844412531D+02 Exact polarizability: 33.248 0.588 36.357 0.030 -0.050 19.772 Approx polarizability: 40.194 -0.168 59.325 0.026 -0.080 26.919 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000078366 0.000120961 0.001278143 2 1 0.000008667 0.000007774 -0.000639774 3 1 0.000000349 -0.000069438 -0.000652706 4 6 0.000073108 0.000046349 -0.000512146 5 8 0.000004556 -0.000090026 0.000707932 6 6 0.000013848 -0.000166825 -0.000182924 7 1 -0.000032910 0.000064123 -0.000148821 8 1 -0.000000306 -0.000133269 0.000071573 9 1 0.000011053 0.000220352 0.000078723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278143 RMS 0.000356961 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. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2279599679 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 The nuclear repulsion energy is now 121.2279599855 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= 3801965. SCF Done: E(RB+HF-LYP) = -209.212051065 A.U. after 8 cycles Convg = 0.4896D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 3519245. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 9.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 29.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10527 -14.35399 -10.28700 -10.19006 -1.02424 Alpha occ. eigenvalues -- -0.89879 -0.73553 -0.58638 -0.53708 -0.46382 Alpha occ. eigenvalues -- -0.44282 -0.39931 -0.39319 -0.36332 -0.26292 Alpha occ. eigenvalues -- -0.24390 Alpha virt. eigenvalues -- 0.03389 0.07122 0.11979 0.13903 0.16366 Alpha virt. eigenvalues -- 0.17626 0.22919 0.31655 0.36030 0.52808 Alpha virt. eigenvalues -- 0.53883 0.58738 0.61326 0.63955 0.69073 Alpha virt. eigenvalues -- 0.69951 0.74363 0.76839 0.85721 0.87137 Alpha virt. eigenvalues -- 0.87770 0.88735 0.92286 0.95427 1.03994 Alpha virt. eigenvalues -- 1.08591 1.20229 1.31829 1.37636 1.38301 Alpha virt. eigenvalues -- 1.41583 1.63912 1.65411 1.76747 1.81087 Alpha virt. eigenvalues -- 1.81986 1.90351 1.97209 2.03869 2.11472 Alpha virt. eigenvalues -- 2.17517 2.21885 2.28080 2.41731 2.42679 Alpha virt. eigenvalues -- 2.59173 2.63650 2.81186 2.96853 3.07046 Alpha virt. eigenvalues -- 3.78602 4.01047 4.18355 4.44624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.127352 0.294088 0.285609 0.258539 -0.098717 -0.142989 2 H 0.294088 0.398043 -0.021423 -0.009081 0.003715 0.002991 3 H 0.285609 -0.021423 0.381942 -0.002054 0.007232 0.008411 4 C 0.258539 -0.009081 -0.002054 4.270579 0.640339 0.327717 5 O -0.098717 0.003715 0.007232 0.640339 8.015375 -0.084841 6 C -0.142989 0.002991 0.008411 0.327717 -0.084841 5.372797 7 H 0.005093 -0.000202 -0.000207 -0.021575 0.005271 0.359719 8 H 0.003341 0.000215 -0.000210 -0.019433 0.001279 0.350865 9 H 0.003324 0.000223 -0.000221 -0.019981 0.001401 0.346766 7 8 9 1 N 0.005093 0.003341 0.003324 2 H -0.000202 0.000215 0.000223 3 H -0.000207 -0.000210 -0.000221 4 C -0.021575 -0.019433 -0.019981 5 O 0.005271 0.001279 0.001401 6 C 0.359719 0.350865 0.346766 7 H 0.505062 -0.020244 -0.021707 8 H -0.020244 0.539291 -0.028816 9 H -0.021707 -0.028816 0.560684 Mulliken atomic charges: 1 1 N -0.735640 2 H 0.331430 3 H 0.340920 4 C 0.574951 5 O -0.491054 6 C -0.541436 7 H 0.188791 8 H 0.173711 9 H 0.158327 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.063289 2 H 0.000000 3 H 0.000000 4 C 0.574951 5 O -0.491054 6 C -0.020607 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.704291 2 H 0.210763 3 H 0.211658 4 C 1.060749 5 O -0.744196 6 C -0.057222 7 H 0.021709 8 H 0.006346 9 H -0.005515 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.281871 2 H 0.000000 3 H 0.000000 4 C 1.060749 5 O -0.744196 6 C -0.034682 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 268.7932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1907 Y= -3.7749 Z= 0.0950 Tot= 3.7809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4327 YY= -25.0880 ZZ= -24.6060 XY= 2.3872 XZ= 0.0648 YZ= -0.0358 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9428 YY= -1.7124 ZZ= -1.2304 XY= 2.3872 XZ= 0.0648 YZ= -0.0358 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.5089 YYY= -10.8758 ZZZ= 0.1611 XYY= -1.0359 XXY= -1.5581 XXZ= 0.1901 XZZ= 0.1480 YZZ= 1.0450 YYZ= 0.1106 XYZ= -0.0590 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.7576 YYYY= -120.8690 ZZZZ= -28.5271 XXXY= 8.9493 XXXZ= 0.2747 YYYX= 7.9471 YYYZ= -0.0682 ZZZX= 0.1613 ZZZY= -0.0930 XXYY= -48.1447 XXZZ= -34.3454 YYZZ= -26.4599 XXYZ= -0.1359 YYXZ= 0.0726 ZZXY= -1.8950 N-N= 1.212279599855D+02 E-N=-7.311831897247D+02 KE= 2.072844412602D+02 Exact polarizability: 33.248 0.588 36.357 -0.030 0.050 19.772 Approx polarizability: 40.194 -0.168 59.325 -0.026 0.080 26.919 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000078368 0.000120958 -0.001278502 2 1 0.000008668 0.000007776 0.000639705 3 1 0.000000350 -0.000069438 0.000652698 4 6 0.000073109 0.000046345 0.000513603 5 8 0.000004556 -0.000090022 -0.000708486 6 6 0.000013847 -0.000166824 0.000183032 7 1 -0.000032910 0.000064123 0.000148795 8 1 0.000010913 0.000220567 -0.000078998 9 1 -0.000000166 -0.000133484 -0.000071847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278502 RMS 0.000357136 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.6649095638D-05 Isotropic polarizability= 29.79 Bohr**3. 1 2 3 1 0.332501D+02 2 0.588254D+00 0.363573D+02 3 -0.963490D-05 -0.608751D-05 0.197717D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.6946909718D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 10 D= 6.6573660387D-04 Max difference in off-diagonal hyperpolarizabilities= 1.0369392754D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.351085D+02 K= 2 block: 1 2 1 0.775282D+01 2 0.401042D+02 -0.454988D+02 K= 3 block: 1 2 3 1 -0.341762D-04 2 0.312152D-04 -0.720280D-05 3 0.157637D+02 -0.265632D+02 0.399333D-04 Full mass-weighted force constant matrix: Low frequencies --- -155.0151 -62.4819 -12.5670 -0.0006 0.0011 0.0012 Low frequencies --- 6.1152 10.8134 415.1868 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.3049080 4.0365059 296.7335357 Diagonal vibrational hyperpolarizability: -2.0571218 -16.6245336 0.0034274 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 -- -155.0133 -62.1685 415.1867 Red. masses -- 1.2618 1.0552 2.2943 Frc consts -- 0.0179 0.0024 0.2330 IR Inten -- 240.7384 3.7080 3.3811 Raman Activ -- 0.5326 0.3107 0.5837 Depolar (P) -- 0.7500 0.7500 0.5906 Depolar (U) -- 0.8571 0.8571 0.7426 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.14 0.00 0.00 0.03 0.18 -0.03 0.00 2 1 0.00 0.00 -0.82 0.00 0.00 0.20 0.47 0.05 0.00 3 1 0.00 0.00 -0.53 0.00 0.00 0.05 0.11 -0.34 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 0.13 0.00 5 8 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.09 0.11 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.15 0.00 7 1 0.00 0.00 0.07 0.00 0.00 0.53 0.24 -0.40 0.00 8 1 -0.04 -0.06 -0.04 -0.10 -0.48 -0.30 -0.32 -0.24 0.00 9 1 0.04 0.06 -0.04 0.10 0.48 -0.30 -0.32 -0.24 0.00 4 5 6 A A A Frequencies -- 524.5633 548.2155 651.7357 Red. masses -- 1.3604 3.4030 1.5933 Frc consts -- 0.2206 0.6026 0.3987 IR Inten -- 4.5357 14.1827 9.5405 Raman Activ -- 5.7293 1.9298 0.4227 Depolar (P) -- 0.7500 0.6182 0.7500 Depolar (U) -- 0.8571 0.7640 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.03 -0.01 -0.17 0.00 0.00 0.00 0.06 2 1 0.00 0.00 -0.36 0.39 -0.06 0.00 0.00 0.00 0.59 3 1 0.00 0.00 0.77 -0.12 -0.62 0.00 0.00 0.00 -0.61 4 6 0.00 0.00 -0.17 -0.13 -0.02 0.00 0.00 0.00 -0.19 5 8 0.00 0.00 0.03 0.28 0.10 0.00 0.00 0.00 0.09 6 6 0.00 0.00 0.02 -0.20 0.10 0.00 0.00 0.00 -0.04 7 1 0.00 0.00 0.22 -0.39 0.24 0.00 0.00 0.00 0.15 8 1 -0.29 0.03 0.12 -0.07 0.16 0.00 -0.29 0.09 0.10 9 1 0.29 -0.03 0.12 -0.07 0.16 0.00 0.29 -0.09 0.10 7 8 9 A A A Frequencies -- 841.1141 984.7269 1065.6464 Red. masses -- 2.9108 1.5708 1.7376 Frc consts -- 1.2133 0.8975 1.1626 IR Inten -- 1.5213 8.2894 4.8147 Raman Activ -- 9.0668 4.1941 0.8387 Depolar (P) -- 0.1568 0.5835 0.7500 Depolar (U) -- 0.2710 0.7370 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.16 0.07 0.00 0.06 0.14 0.00 0.00 0.00 -0.02 2 1 -0.25 -0.04 0.00 0.37 0.23 0.00 0.00 0.00 -0.06 3 1 0.28 0.55 0.00 0.01 -0.10 0.00 0.00 0.00 -0.02 4 6 0.14 -0.07 0.00 -0.03 -0.03 0.00 0.00 0.00 0.19 5 8 0.03 -0.13 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.04 6 6 -0.28 0.10 0.00 -0.05 -0.13 0.00 0.00 0.00 -0.16 7 1 -0.20 0.04 0.00 -0.61 0.28 0.00 0.00 0.00 0.32 8 1 -0.42 0.05 -0.01 0.37 0.11 0.06 -0.58 0.24 0.16 9 1 -0.42 0.05 0.01 0.37 0.11 -0.06 0.58 -0.24 0.16 10 11 12 A A A Frequencies -- 1128.8910 1354.7303 1422.2197 Red. masses -- 1.7100 2.3708 1.5291 Frc consts -- 1.2839 2.5636 1.8223 IR Inten -- 1.0765 109.2047 65.3494 Raman Activ -- 5.3600 2.8377 1.8901 Depolar (P) -- 0.2950 0.7350 0.6872 Depolar (U) -- 0.4556 0.8473 0.8146 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 0.13 0.00 -0.12 -0.04 0.00 0.04 0.02 0.00 2 1 0.57 0.32 0.00 -0.08 -0.05 0.00 0.03 0.02 0.00 3 1 -0.20 -0.47 0.00 -0.23 -0.50 0.00 0.08 0.17 0.00 4 6 0.00 -0.04 0.00 0.30 0.10 0.00 -0.12 -0.04 0.00 5 8 0.02 -0.14 0.00 -0.04 0.00 0.00 0.01 0.01 0.00 6 6 0.02 0.10 0.00 0.01 -0.06 0.00 0.17 -0.03 0.00 7 1 0.35 -0.14 0.00 -0.46 0.27 0.00 -0.37 0.34 0.00 8 1 -0.23 -0.07 -0.04 -0.28 0.16 0.20 -0.55 -0.01 0.19 9 1 -0.23 -0.07 0.04 -0.28 0.16 -0.20 -0.55 -0.01 -0.19 13 14 15 A A A Frequencies -- 1503.7908 1513.9870 1643.9037 Red. masses -- 1.0550 1.0461 1.2524 Frc consts -- 1.4056 1.4127 1.9941 IR Inten -- 11.1155 8.4122 98.7336 Raman Activ -- 15.1159 16.5114 5.1141 Depolar (P) -- 0.7282 0.7500 0.7319 Depolar (U) -- 0.8427 0.8571 0.8452 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.08 0.00 2 1 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.73 0.15 0.00 3 1 -0.02 -0.07 0.00 0.00 0.00 0.01 0.09 0.65 0.00 4 6 0.03 -0.01 0.00 0.00 0.00 -0.02 0.06 -0.02 0.00 5 8 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 6 6 0.01 0.05 0.00 0.00 0.00 -0.06 -0.01 0.00 0.00 7 1 -0.30 0.26 0.00 0.00 0.00 0.73 -0.03 0.02 0.00 8 1 0.02 -0.52 -0.38 0.39 0.28 0.06 -0.01 -0.02 -0.01 9 1 0.02 -0.52 0.38 -0.39 -0.28 0.06 -0.01 -0.02 0.01 16 17 18 A A A Frequencies -- 1816.4041 3055.4609 3114.1179 Red. masses -- 8.6443 1.0393 1.1011 Frc consts -- 16.8037 5.7165 6.2912 IR Inten -- 305.1962 7.9849 14.9453 Raman Activ -- 5.9789 101.1590 59.5240 Depolar (P) -- 0.3498 0.0317 0.7500 Depolar (U) -- 0.5182 0.0614 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.10 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.17 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.12 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.05 0.00 -0.04 0.04 0.00 0.00 0.00 0.09 7 1 -0.24 0.17 0.00 0.19 0.28 0.00 0.00 0.00 0.02 8 1 0.11 -0.11 -0.08 0.13 -0.36 0.54 -0.14 0.40 -0.56 9 1 0.11 -0.11 0.08 0.13 -0.36 -0.54 0.14 -0.40 -0.56 19 20 21 A A A Frequencies -- 3179.9982 3596.5290 3724.7220 Red. masses -- 1.0999 1.0449 1.1054 Frc consts -- 6.5532 7.9631 9.0355 IR Inten -- 6.7317 28.3333 29.6448 Raman Activ -- 55.8655 113.2335 59.8686 Depolar (P) -- 0.6361 0.1312 0.7492 Depolar (U) -- 0.7776 0.2319 0.8566 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.04 -0.04 0.00 0.06 -0.06 0.00 2 1 0.00 0.00 0.00 -0.19 0.65 0.00 -0.20 0.71 0.00 3 1 0.00 0.00 0.00 0.71 -0.17 0.00 -0.66 0.15 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.55 -0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.05 -0.12 0.19 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 -0.12 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 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 Molecular mass: 59.03711 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 168.27423 195.28279 352.26542 X 0.99504 0.09943 0.00000 Y -0.09943 0.99504 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.51472 0.44353 0.24588 Rotational constants (GHZ): 10.72500 9.24168 5.12324 2 imaginary frequencies ignored. Zero-point vibrational energy 191916.6 (Joules/Mol) 45.86916 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 597.36 754.73 788.76 937.70 1210.17 (Kelvin) 1416.80 1533.23 1624.22 1949.15 2046.25 2163.62 2178.29 2365.21 2613.40 4396.12 4480.52 4575.30 5174.60 5359.04 Zero-point correction= 0.073097 (Hartree/Particle) Thermal correction to Energy= 0.076942 Thermal correction to Enthalpy= 0.077886 Thermal correction to Gibbs Free Energy= 0.046999 Sum of electronic and zero-point Energies= -209.138919 Sum of electronic and thermal Energies= -209.135074 Sum of electronic and thermal Enthalpies= -209.134130 Sum of electronic and thermal Free Energies= -209.165017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.282 12.645 65.008 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.147 Rotational 0.889 2.981 23.963 Vibrational 46.504 6.683 2.898 Vibration 1 0.779 1.437 0.908 Vibration 2 0.880 1.196 0.599 Vibration 3 0.903 1.144 0.548 Q Log10(Q) Ln(Q) Total Bot 0.241063D-21 -21.617869 -49.776984 Total V=0 0.101023D+13 12.004419 27.641196 Vib (Bot) 0.351047D-33 -33.454634 -77.032142 Vib (Bot) 1 0.424467D+00 -0.372156 -0.856920 Vib (Bot) 2 0.306421D+00 -0.513681 -1.182794 Vib (Bot) 3 0.286751D+00 -0.542495 -1.249142 Vib (V=0) 0.147114D+01 0.167654 0.386037 Vib (V=0) 1 0.115588D+01 0.062911 0.144858 Vib (V=0) 2 0.108642D+01 0.036000 0.082892 Vib (V=0) 3 0.107639D+01 0.031970 0.073613 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178297D+08 7.251143 16.696373 Rotational 0.385143D+05 4.585622 10.558785 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000047499 0.000000180 -0.000135936 2 1 -0.000010237 0.000000034 -0.000005415 3 1 0.000016152 0.000000004 0.000067632 4 6 -0.000084022 -0.000000729 -0.000028833 5 8 0.000016869 0.000000277 0.000089241 6 6 0.000026514 -0.000000054 0.000172595 7 1 0.000017668 0.000000013 -0.000070354 8 1 -0.000015179 0.000012639 -0.000044586 9 1 -0.000015264 -0.000012365 -0.000044344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172595 RMS 0.000055220 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000047( 1) 0.000000( 10) -0.000136( 19) 2 H -0.000010( 2) 0.000000( 11) -0.000005( 20) 3 H 0.000016( 3) 0.000000( 12) 0.000068( 21) 4 C -0.000084( 4) -0.000001( 13) -0.000029( 22) 5 O 0.000017( 5) 0.000000( 14) 0.000089( 23) 6 C 0.000027( 6) 0.000000( 15) 0.000173( 24) 7 H 0.000018( 7) 0.000000( 16) -0.000070( 25) 8 H -0.000015( 8) 0.000013( 17) -0.000045( 26) 9 H -0.000015( 9) -0.000012( 18) -0.000044( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000172595 RMS 0.000055220 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 --- -0.00264 -0.00016 0.01288 0.01451 0.04053 Eigenvalues --- 0.04262 0.06511 0.08007 0.10656 0.10661 Eigenvalues --- 0.17563 0.21030 0.27636 0.30590 0.49460 Eigenvalues --- 0.69655 0.73327 0.83175 1.12130 1.18332 Eigenvalues --- 1.63777 Eigenvalue 1 out of range, new value = 0.002637 Eigenvector: 1 X1 0.00000 Y1 0.56041 Z1 0.00000 X2 0.00000 Y2 -0.66921 Z2 0.00000 X3 0.00000 Y3 -0.40111 Z3 0.00000 X4 0.00000 Y4 0.03334 Z4 0.00000 X5 0.00000 Y5 -0.16267 Z5 0.00000 X6 0.00000 Y6 0.00525 Z6 0.00000 X7 0.00000 Y7 0.10385 Z7 0.00000 X8 -0.03893 Y8 -0.07534 Z8 -0.11053 X9 0.03893 Y9 -0.07534 Z9 0.11053 Eigenvalue 2 out of range, new value = 0.000162 Eigenvector: 1 X1 0.00000 Y1 0.06752 Z1 0.00000 X2 0.00000 Y2 0.35296 Z2 0.00000 X3 0.00000 Y3 0.08033 Z3 0.00000 X4 0.00000 Y4 -0.02154 Z4 0.00000 X5 0.00000 Y5 -0.18977 Z5 0.00000 X6 0.00000 Y6 0.00590 Z6 0.00000 X7 0.00000 Y7 0.50835 Z7 0.00000 X8 -0.20903 Y8 -0.27262 Z8 -0.40831 X9 0.20904 Y9 -0.27262 Z9 0.40831 Angle between quadratic step and forces= 62.95 degrees. Linear search not attempted -- first point. TrRot= -0.000098 0.000000 0.000094 0.000000 0.000076 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.20488 0.00005 0.00000 0.00046 0.00045 2.20533 Y1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 Z1 1.16206 -0.00014 0.00000 -0.00040 -0.00047 1.16158 X2 2.14171 -0.00001 0.00000 0.00028 0.00042 2.14212 Y2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 3.06629 -0.00001 0.00000 -0.00039 -0.00046 3.06583 X3 3.90706 0.00002 0.00000 0.00078 0.00071 3.90776 Y3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Z3 0.29936 0.00007 0.00000 0.00034 0.00014 0.29950 X4 0.07950 -0.00008 0.00000 -0.00001 -0.00013 0.07937 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -0.31713 -0.00003 0.00000 0.00031 0.00040 -0.31673 X5 0.18850 0.00002 0.00000 -0.00058 -0.00088 0.18762 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -2.62204 0.00009 0.00000 0.00037 0.00045 -2.62159 X6 -2.40144 0.00003 0.00000 0.00000 -0.00002 -2.40145 Y6 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Z6 1.14438 0.00017 0.00000 0.00041 0.00069 1.14506 X7 -3.96139 0.00002 0.00000 0.00128 0.00116 -3.96023 Y7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 Z7 -0.20175 -0.00007 0.00000 -0.00125 -0.00086 -0.20261 X8 -2.54897 -0.00002 0.00000 -0.00094 -0.00086 -2.54982 Y8 -1.67363 0.00001 0.00000 -0.00022 -0.00022 -1.67385 Z8 2.35729 -0.00004 0.00000 -0.00023 0.00006 2.35735 X9 -2.54899 -0.00002 0.00000 -0.00093 -0.00085 -2.54984 Y9 1.67360 -0.00001 0.00000 0.00022 0.00022 1.67381 Z9 2.35729 -0.00004 0.00000 -0.00023 0.00006 2.35735 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001162 0.001800 YES RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-1.683365D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 19:34:54 2010.