Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3972. 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; ------------- 2-Imidazoline ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.93968 0.20502 -0.6966 C -0.95373 0.01074 0.6821 N 0.17037 -0.08425 1.2836 C 1.19525 0.02856 0.22375 C 0.43521 -0.10624 -1.12552 H 0.78253 0.59522 -1.88972 H 1.9696 -0.73381 0.35427 H -1.70517 -0.18569 -1.2335 H -1.91029 -0.00307 1.20119 H 0.50652 -1.12607 -1.53194 H 1.68163 1.00966 0.3087 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 -0.939683 0.205024 -0.696599 2 6 0 -0.953732 0.010738 0.682102 3 7 0 0.170373 -0.084254 1.283605 4 6 0 1.195248 0.028562 0.223746 5 6 0 0.435207 -0.106239 -1.125523 6 1 0 0.782535 0.595222 -1.889717 7 1 0 1.969597 -0.733814 0.354273 8 1 0 -1.705171 -0.185691 -1.233498 9 1 0 -1.910290 -0.003072 1.201186 10 1 0 0.506525 -1.126068 -1.531937 11 1 0 1.681633 1.009665 0.308702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.392394 0.000000 3 N 2.288474 1.278453 0.000000 4 C 2.331545 2.197390 1.478647 0.000000 5 C 1.473494 2.282617 2.423740 1.554464 0.000000 6 H 2.131155 3.157610 3.302484 2.226693 1.093928 7 H 3.232593 3.034416 2.126685 1.094473 2.222160 8 H 1.013356 2.067067 3.140662 3.252982 2.144572 9 H 2.141721 1.088413 2.083877 3.255880 3.305386 10 H 2.135676 2.885593 3.020869 2.211320 1.100142 11 H 2.920509 2.842961 2.104994 1.098340 2.203592 6 7 8 9 10 6 H 0.000000 7 H 2.865475 0.000000 8 H 2.688704 4.040467 0.000000 9 H 4.142818 4.037916 2.450124 0.000000 10 H 1.779615 2.419139 2.421771 3.817339 0.000000 11 H 2.411055 1.767687 3.908669 3.837196 3.054536 11 11 H 0.000000 Stoichiometry C3H6N2 Framework group C1[X(C3H6N2)] Deg. of freedom 27 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 0.691226 0.950532 -0.170250 2 6 0 1.115134 -0.362000 0.020334 3 7 0 0.223008 -1.276121 0.074503 4 6 0 -1.070122 -0.573882 -0.070662 5 6 0 -0.758267 0.940006 0.094403 6 1 0 -1.297603 1.572873 -0.616423 7 1 0 -1.792890 -0.942307 0.664009 8 1 0 1.245613 1.688304 0.248363 9 1 0 2.182893 -0.568082 0.065780 10 1 0 -0.981874 1.292304 1.112341 11 1 0 -1.476244 -0.788713 -1.068291 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2513941 7.8497992 4.2904309 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 1.306227661880 1.796244689198 -0.321726785397 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 1.306227661880 1.796244689198 -0.321726785397 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 1.306227661880 1.796244689198 -0.321726785397 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 1.306227661880 1.796244689198 -0.321726785397 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.107298802863 -0.684080893387 0.038425731317 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 C2 Shell 6 SP 3 bf 17 - 20 2.107298802863 -0.684080893387 0.038425731317 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 C2 Shell 7 SP 1 bf 21 - 24 2.107298802863 -0.684080893387 0.038425731317 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.107298802863 -0.684080893387 0.038425731317 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 0.421423412660 -2.411518379999 0.140790658729 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N3 Shell 10 SP 3 bf 32 - 35 0.421423412660 -2.411518379999 0.140790658729 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N3 Shell 11 SP 1 bf 36 - 39 0.421423412660 -2.411518379999 0.140790658729 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 0.421423412660 -2.411518379999 0.140790658729 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.022237827829 -1.084480643026 -0.133531297938 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 14 SP 3 bf 47 - 50 -2.022237827829 -1.084480643026 -0.133531297938 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 15 SP 1 bf 51 - 54 -2.022237827829 -1.084480643026 -0.133531297938 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.022237827829 -1.084480643026 -0.133531297938 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.432917766122 1.776354474526 0.178395561778 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 C5 Shell 18 SP 3 bf 62 - 65 -1.432917766122 1.776354474526 0.178395561778 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 C5 Shell 19 SP 1 bf 66 - 69 -1.432917766122 1.776354474526 0.178395561778 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.432917766122 1.776354474526 0.178395561778 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -2.452114683191 2.972299874925 -1.164870898776 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -2.452114683191 2.972299874925 -1.164870898776 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -3.388070337334 -1.780701535299 1.254795506929 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -3.388070337334 -1.780701535299 1.254795506929 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 2.353868244181 3.190431550531 0.469338401934 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 2.353868244181 3.190431550531 0.469338401934 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 4.125069466975 -1.073520129949 0.124306612170 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 4.125069466975 -1.073520129949 0.124306612170 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -1.855472787652 2.442100443411 2.102019868970 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -1.855472787652 2.442100443411 2.102019868970 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.789696678227 -1.490451996690 -2.018776575496 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.789696678227 -1.490451996690 -2.018776575496 0.1612777588D+00 0.1000000000D+01 There are 87 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.0949970998 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. 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) = -227.411104608 A.U. after 13 cycles Convg = 0.9247D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 17 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.04D-15 Conv= 1.00D-12. Inverted reduced A of dimension 185 with in-core refinement. Isotropic polarizability for W= 0.000000 41.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34828 -14.29963 -10.24175 -10.22044 -10.20577 Alpha occ. eigenvalues -- -0.97261 -0.84901 -0.74156 -0.61431 -0.57280 Alpha occ. eigenvalues -- -0.53954 -0.47867 -0.41616 -0.40292 -0.38424 Alpha occ. eigenvalues -- -0.37176 -0.33558 -0.25750 -0.21802 Alpha virt. eigenvalues -- 0.03320 0.08054 0.11757 0.13645 0.14353 Alpha virt. eigenvalues -- 0.16207 0.18320 0.19599 0.21980 0.26053 Alpha virt. eigenvalues -- 0.32243 0.37959 0.52558 0.54935 0.56710 Alpha virt. eigenvalues -- 0.57824 0.59743 0.62663 0.63988 0.67937 Alpha virt. eigenvalues -- 0.70328 0.75265 0.77455 0.81179 0.82404 Alpha virt. eigenvalues -- 0.85375 0.86948 0.87406 0.89615 0.92213 Alpha virt. eigenvalues -- 0.94269 0.98649 1.03406 1.10597 1.17247 Alpha virt. eigenvalues -- 1.21945 1.42519 1.45764 1.47573 1.50707 Alpha virt. eigenvalues -- 1.62696 1.71931 1.77606 1.83019 1.87063 Alpha virt. eigenvalues -- 1.92731 1.97975 2.03885 2.06052 2.14469 Alpha virt. eigenvalues -- 2.18315 2.20178 2.30451 2.39496 2.42249 Alpha virt. eigenvalues -- 2.47372 2.52669 2.56668 2.59474 2.63840 Alpha virt. eigenvalues -- 2.72800 2.94868 2.96856 3.86091 3.97554 Alpha virt. eigenvalues -- 4.13527 4.27031 4.47987 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.34828 -14.29963 -10.24175 -10.22044 -10.20577 1 1 N 1S 0.99266 0.00010 -0.00010 -0.00013 0.00003 2 2S 0.03477 -0.00002 0.00012 -0.00010 0.00008 3 2PX -0.00003 0.00002 -0.00011 0.00013 0.00000 4 2PY -0.00010 0.00005 0.00021 -0.00003 0.00002 5 2PZ 0.00077 -0.00001 0.00000 -0.00005 0.00002 6 3S 0.00410 -0.00004 0.00043 0.00276 -0.00174 7 3PX 0.00011 -0.00024 0.00057 -0.00113 0.00043 8 3PY -0.00003 0.00004 0.00036 0.00100 0.00035 9 3PZ -0.00031 -0.00001 -0.00028 0.00028 -0.00021 10 4XX -0.00837 0.00001 -0.00013 -0.00058 0.00010 11 4YY -0.00830 -0.00008 -0.00049 -0.00024 0.00008 12 4ZZ -0.00831 -0.00006 0.00013 -0.00007 0.00003 13 4XY 0.00002 -0.00001 0.00014 0.00000 0.00007 14 4XZ 0.00004 -0.00001 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0.00358 0.00077 79 2S -0.00159 0.00044 0.00019 0.00086 0.00015 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00001 -0.00001 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 84 10 H 1S 0.00001 0.00001 0.00000 0.00000 0.00005 85 2S -0.00030 0.00039 -0.00001 0.00001 0.00025 86 11 H 1S -0.00111 0.00525 0.00014 0.00210 0.00050 87 2S -0.00213 0.00502 0.00002 0.00059 0.00010 61 62 63 64 65 61 5 C 1S 2.05063 62 2S -0.01247 0.31599 63 2PX 0.00000 0.00000 0.33866 64 2PY 0.00000 0.00000 0.00000 0.41647 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.42076 66 3S -0.03254 0.22583 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07280 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.11343 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10039 70 4XX -0.00123 -0.00357 0.00000 0.00000 0.00000 71 4YY -0.00131 -0.00247 0.00000 0.00000 0.00000 72 4ZZ -0.00143 0.00003 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00181 0.03041 0.02256 0.03260 0.04393 77 2S -0.00092 0.01450 0.01239 0.02050 0.02767 78 7 H 1S 0.00000 -0.00012 -0.00007 -0.00033 -0.00004 79 2S 0.00012 -0.00199 -0.00087 -0.00473 -0.00054 80 8 H 1S 0.00000 -0.00016 -0.00075 -0.00010 0.00000 81 2S 0.00008 -0.00105 -0.00579 -0.00097 -0.00006 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00010 0.00049 0.00004 0.00000 84 10 H 1S -0.00169 0.02768 0.00340 0.00958 0.08499 85 2S -0.00048 0.00817 0.00186 0.00597 0.05592 86 11 H 1S 0.00000 -0.00015 -0.00004 -0.00028 -0.00017 87 2S 0.00013 -0.00265 -0.00034 -0.00379 -0.00265 66 67 68 69 70 66 3S 0.29331 67 3PX 0.00000 0.05942 68 3PY 0.00000 0.00000 0.10291 69 3PZ 0.00000 0.00000 0.00000 0.07628 70 4XX -0.00428 0.00000 0.00000 0.00000 0.00241 71 4YY -0.00108 0.00000 0.00000 0.00000 -0.00023 72 4ZZ 0.00175 0.00000 0.00000 0.00000 -0.00030 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.03480 0.01460 0.02157 0.02441 -0.00062 77 2S 0.00962 0.01162 0.02191 0.02388 -0.00036 78 7 H 1S -0.00307 -0.00034 -0.00366 0.00006 0.00001 79 2S -0.01053 0.00003 -0.01100 -0.00011 0.00035 80 8 H 1S -0.00356 -0.00512 -0.00023 -0.00003 0.00000 81 2S -0.00678 -0.00865 -0.00042 -0.00005 -0.00046 82 9 H 1S 0.00009 0.00036 -0.00004 0.00000 0.00000 83 2S 0.00081 0.00330 -0.00024 0.00000 -0.00001 84 10 H 1S 0.03720 0.00105 0.00627 0.05116 -0.00120 85 2S 0.01569 -0.00025 0.00597 0.05026 -0.00276 86 11 H 1S -0.00238 -0.00124 -0.00237 -0.00080 0.00000 87 2S -0.00575 -0.00278 -0.00527 -0.00337 0.00005 71 72 73 74 75 71 4YY 0.00129 72 4ZZ -0.00005 0.00158 73 4XY 0.00000 0.00000 0.00102 74 4XZ 0.00000 0.00000 0.00000 0.00158 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 76 6 H 1S 0.00023 0.00031 0.00143 0.00206 0.00251 77 2S 0.00064 -0.00016 0.00029 0.00048 0.00055 78 7 H 1S 0.00001 0.00000 0.00002 0.00000 0.00002 79 2S -0.00008 -0.00013 0.00006 0.00000 0.00012 80 8 H 1S 0.00001 0.00000 0.00005 0.00001 0.00000 81 2S 0.00034 -0.00005 0.00011 0.00003 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 84 10 H 1S -0.00087 0.00565 0.00005 0.00068 0.00164 85 2S -0.00175 0.00555 0.00000 0.00022 0.00041 86 11 H 1S 0.00000 0.00001 0.00001 0.00000 0.00006 87 2S -0.00034 0.00038 0.00003 -0.00004 0.00030 76 77 78 79 80 76 6 H 1S 0.21691 77 2S 0.10911 0.14427 78 7 H 1S 0.00000 0.00035 0.21699 79 2S 0.00031 0.00280 0.11025 0.14748 80 8 H 1S 0.00000 0.00022 0.00000 0.00000 0.20778 81 2S 0.00026 0.00190 0.00000 -0.00005 0.07352 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 83 2S 0.00000 -0.00013 0.00000 -0.00020 -0.00039 84 10 H 1S -0.00060 -0.00843 -0.00002 -0.00109 -0.00001 85 2S -0.00975 -0.02812 -0.00140 -0.00651 -0.00080 86 11 H 1S -0.00002 -0.00102 -0.00052 -0.00800 0.00000 87 2S -0.00131 -0.00540 -0.00846 -0.02671 -0.00001 81 82 83 84 85 81 2S 0.07997 82 9 H 1S 0.00004 0.21735 83 2S 0.00069 0.10667 0.14042 84 10 H 1S -0.00065 0.00000 -0.00001 0.21697 85 2S -0.00392 -0.00001 -0.00011 0.11592 0.16970 86 11 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00044 87 2S -0.00034 -0.00001 -0.00027 0.00039 0.00491 86 87 86 11 H 1S 0.21642 87 2S 0.11214 0.15903 Gross orbital populations: 1 1 1 N 1S 1.99169 2 2S 0.77780 3 2PX 0.76253 4 2PY 0.78908 5 2PZ 0.97669 6 3S 0.85298 7 3PX 0.34537 8 3PY 0.35828 9 3PZ 0.69281 10 4XX 0.00558 11 4YY 0.00987 12 4ZZ -0.02160 13 4XY 0.01028 14 4XZ 0.00638 15 4YZ 0.00758 16 2 C 1S 1.99166 17 2S 0.72913 18 2PX 0.77562 19 2PY 0.69543 20 2PZ 0.55317 21 3S 0.36380 22 3PX 0.14724 23 3PY 0.11593 24 3PZ 0.36064 25 4XX 0.02236 26 4YY 0.00981 27 4ZZ -0.02773 28 4XY 0.01844 29 4XZ 0.00487 30 4YZ 0.01721 31 3 N 1S 1.99231 32 2S 0.81290 33 2PX 0.73676 34 2PY 0.93359 35 2PZ 0.72041 36 3S 0.97943 37 3PX 0.22597 38 3PY 0.52348 39 3PZ 0.49043 40 4XX -0.00165 41 4YY -0.01676 42 4ZZ -0.01761 43 4XY 0.01521 44 4XZ 0.00483 45 4YZ 0.00801 46 4 C 1S 1.99206 47 2S 0.69008 48 2PX 0.68152 49 2PY 0.66052 50 2PZ 0.73748 51 3S 0.55778 52 3PX 0.23723 53 3PY 0.22548 54 3PZ 0.34086 55 4XX 0.00623 56 4YY -0.00274 57 4ZZ 0.00640 58 4XY 0.01150 59 4XZ 0.01338 60 4YZ 0.00498 61 5 C 1S 1.99205 62 2S 0.68948 63 2PX 0.61756 64 2PY 0.72641 65 2PZ 0.73355 66 3S 0.55291 67 3PX 0.18407 68 3PY 0.29310 69 3PZ 0.32212 70 4XX 0.00409 71 4YY 0.00047 72 4ZZ 0.00664 73 4XY 0.00805 74 4XZ 0.01165 75 4YZ 0.00857 76 6 H 1S 0.53300 77 2S 0.31340 78 7 H 1S 0.53277 79 2S 0.31619 80 8 H 1S 0.50915 81 2S 0.17530 82 9 H 1S 0.53228 83 2S 0.31928 84 10 H 1S 0.53325 85 2S 0.32579 86 11 H 1S 0.53093 87 2S 0.31496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.935201 0.317350 -0.074951 -0.077630 0.310038 -0.038283 2 C 0.317350 4.670500 0.594784 -0.094623 -0.071552 0.003878 3 N -0.074951 0.594784 6.733444 0.320129 -0.055435 0.003709 4 C -0.077630 -0.094623 0.320129 4.977280 0.334616 -0.024940 5 C 0.310038 -0.071552 -0.055435 0.334616 4.989979 0.371598 6 H -0.038283 0.003878 0.003709 -0.024940 0.371598 0.579394 7 H 0.004544 0.002712 -0.035497 0.378542 -0.036786 0.003457 8 H 0.302773 -0.027759 0.004643 0.006691 -0.033601 0.002378 9 H -0.064410 0.376211 -0.045609 0.009779 0.004902 -0.000138 10 H -0.052151 0.005080 0.003101 -0.030168 0.370377 -0.046902 11 H 0.002824 0.001003 -0.041000 0.363085 -0.033408 -0.007756 7 8 9 10 11 1 N 0.004544 0.302773 -0.064410 -0.052151 0.002824 2 C 0.002712 -0.027759 0.376211 0.005080 0.001003 3 N -0.035497 0.004643 -0.045609 0.003101 -0.041000 4 C 0.378542 0.006691 0.009779 -0.030168 0.363085 5 C -0.036786 -0.033601 0.004902 0.370377 -0.033408 6 H 0.003457 0.002378 -0.000138 -0.046902 -0.007756 7 H 0.584969 -0.000053 -0.000208 -0.009023 -0.043689 8 H -0.000053 0.434789 0.000338 -0.005391 -0.000361 9 H -0.000208 0.000338 0.571109 -0.000121 -0.000287 10 H -0.009023 -0.005391 -0.000121 0.618499 0.005741 11 H -0.043689 -0.000361 -0.000287 0.005741 0.599738 Mulliken atomic charges: 1 1 N -0.565303 2 C 0.222416 3 N -0.407317 4 C -0.162762 5 C -0.150729 6 H 0.153606 7 H 0.151032 8 H 0.315555 9 H 0.148435 10 H 0.140958 11 H 0.154109 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.249748 2 C 0.370850 3 N -0.407317 4 C 0.142380 5 C 0.143836 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.586031 2 C 0.607317 3 N -0.599685 4 C 0.296454 5 C 0.268112 6 H -0.034722 7 H -0.031252 8 H 0.178374 9 H 0.016695 10 H -0.067484 11 H -0.047778 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.407657 2 C 0.624012 3 N -0.599685 4 C 0.217423 5 C 0.165907 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 330.7571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0766 Y= 2.7784 Z= 0.6941 Tot= 2.8648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5394 YY= -32.8695 ZZ= -30.8371 XY= 1.4925 XZ= 1.0787 YZ= 1.6906 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2092 YY= -3.1208 ZZ= -1.0884 XY= 1.4925 XZ= 1.0787 YZ= 1.6906 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0325 YYY= 15.5400 ZZZ= 0.5740 XYY= 0.9439 XXY= 0.7840 XXZ= 1.2890 XZZ= -1.5790 YZZ= 0.3527 YYZ= 1.3211 XYZ= 1.8291 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.6969 YYYY= -200.8314 ZZZZ= -45.3108 XXXY= 2.6533 XXXZ= 1.4808 YYYX= 10.6204 YYYZ= 3.5388 ZZZX= 1.1045 ZZZY= 1.9697 XXYY= -58.0067 XXZZ= -39.7869 YYZZ= -40.2102 XXYZ= 0.7403 YYXZ= 2.7022 ZZXY= 0.5119 N-N= 1.760949970998D+02 E-N=-8.805246191985D+02 KE= 2.252622055465D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.34828 21.95756 2 (A)--O -14.29963 21.96161 3 (A)--O -10.24175 15.88011 4 (A)--O -10.22044 15.88572 5 (A)--O -10.20577 15.88536 6 (A)--O -0.97261 1.75949 7 (A)--O -0.84901 2.02407 8 (A)--O -0.74156 1.53064 9 (A)--O -0.61431 1.50298 10 (A)--O -0.57280 1.58199 11 (A)--O -0.53954 1.22980 12 (A)--O -0.47867 0.99008 13 (A)--O -0.41616 1.52070 14 (A)--O -0.40292 1.50996 15 (A)--O -0.38424 1.14434 16 (A)--O -0.37176 1.35773 17 (A)--O -0.33558 1.34397 18 (A)--O -0.25750 1.86309 19 (A)--O -0.21802 1.70189 20 (A)--V 0.03320 1.69085 21 (A)--V 0.08054 1.01344 22 (A)--V 0.11757 1.01257 23 (A)--V 0.13645 1.32568 24 (A)--V 0.14353 1.02301 25 (A)--V 0.16207 1.23466 26 (A)--V 0.18320 1.66840 27 (A)--V 0.19599 1.63662 28 (A)--V 0.21980 1.05743 29 (A)--V 0.26053 1.63922 30 (A)--V 0.32243 1.95152 31 (A)--V 0.37959 1.74254 32 (A)--V 0.52558 1.87037 33 (A)--V 0.54935 1.80633 34 (A)--V 0.56710 2.28276 35 (A)--V 0.57824 2.31537 36 (A)--V 0.59743 2.31379 37 (A)--V 0.62663 2.13338 38 (A)--V 0.63988 2.34676 39 (A)--V 0.67937 2.79422 40 (A)--V 0.70328 2.23293 41 (A)--V 0.75265 2.49397 42 (A)--V 0.77455 2.61615 43 (A)--V 0.81179 2.68896 44 (A)--V 0.82404 2.67133 45 (A)--V 0.85375 2.57707 46 (A)--V 0.86948 2.47731 47 (A)--V 0.87406 2.73049 48 (A)--V 0.89615 2.69258 49 (A)--V 0.92213 2.77547 50 (A)--V 0.94269 2.40768 51 (A)--V 0.98649 2.41814 52 (A)--V 1.03406 2.58006 53 (A)--V 1.10597 2.19776 54 (A)--V 1.17247 2.26742 55 (A)--V 1.21945 2.26573 56 (A)--V 1.42519 2.52391 57 (A)--V 1.45764 2.55122 58 (A)--V 1.47573 2.64106 59 (A)--V 1.50707 2.62297 60 (A)--V 1.62696 2.84679 61 (A)--V 1.71931 2.78196 62 (A)--V 1.77606 3.06672 63 (A)--V 1.83019 3.35138 64 (A)--V 1.87063 3.27144 65 (A)--V 1.92731 3.39174 66 (A)--V 1.97975 3.45136 67 (A)--V 2.03885 3.45383 68 (A)--V 2.06052 3.43902 69 (A)--V 2.14469 3.54241 70 (A)--V 2.18315 3.61575 71 (A)--V 2.20178 3.50986 72 (A)--V 2.30451 3.89956 73 (A)--V 2.39496 3.83993 74 (A)--V 2.42249 3.79799 75 (A)--V 2.47372 3.88115 76 (A)--V 2.52669 3.91764 77 (A)--V 2.56668 4.11994 78 (A)--V 2.59474 4.30112 79 (A)--V 2.63840 4.10044 80 (A)--V 2.72800 4.44766 81 (A)--V 2.94868 4.56869 82 (A)--V 2.96856 4.86553 83 (A)--V 3.86091 10.07308 84 (A)--V 3.97554 10.30201 85 (A)--V 4.13527 10.12182 86 (A)--V 4.27031 10.03308 87 (A)--V 4.47987 10.47623 Total kinetic energy from orbitals= 2.252622055465D+02 Exact polarizability: 48.435 2.350 45.178 0.735 0.362 29.550 Approx polarizability: 67.391 8.621 72.181 0.400 -1.735 42.537 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000026896 -0.000009036 0.000073700 2 6 -0.000036138 0.000023513 -0.000068358 3 7 -0.000036629 -0.000015536 0.000058072 4 6 0.000026902 -0.000010888 0.000047699 5 6 0.000120233 0.000055521 -0.000103897 6 1 0.000006686 -0.000003180 -0.000004478 7 1 0.000025639 -0.000012674 -0.000018452 8 1 -0.000049337 -0.000015533 -0.000010278 9 1 -0.000038395 -0.000006860 0.000040564 10 1 0.000007404 0.000005914 0.000034691 11 1 0.000000531 -0.000011241 -0.000049263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120233 RMS 0.000042712 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000027( 1) -0.000009( 12) 0.000074( 23) 2 C -0.000036( 2) 0.000024( 13) -0.000068( 24) 3 N -0.000037( 3) -0.000016( 14) 0.000058( 25) 4 C 0.000027( 4) -0.000011( 15) 0.000048( 26) 5 C 0.000120( 5) 0.000056( 16) -0.000104( 27) 6 H 0.000007( 6) -0.000003( 17) -0.000004( 28) 7 H 0.000026( 7) -0.000013( 18) -0.000018( 29) 8 H -0.000049( 8) -0.000016( 19) -0.000010( 30) 9 H -0.000038( 9) -0.000007( 20) 0.000041( 31) 10 H 0.000007( 10) 0.000006( 21) 0.000035( 32) 11 H 0.000001( 11) -0.000011( 22) -0.000049( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000120233 RMS 0.000042712 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.0949970998 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 176.0949970998 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. SCF Done: E(RB+HF-LYP) = -227.411134147 A.U. after 10 cycles Convg = 0.2931D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 41.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34916 -14.30047 -10.24322 -10.21857 -10.20351 Alpha occ. eigenvalues -- -0.97311 -0.84960 -0.74052 -0.61307 -0.57378 Alpha occ. eigenvalues -- -0.54024 -0.47716 -0.41543 -0.40328 -0.38228 Alpha occ. eigenvalues -- -0.37051 -0.33595 -0.25800 -0.21837 Alpha virt. eigenvalues -- 0.03202 0.07930 0.12013 0.13289 0.14564 Alpha virt. eigenvalues -- 0.16592 0.18294 0.19692 0.22348 0.26094 Alpha virt. eigenvalues -- 0.32184 0.37853 0.52530 0.55111 0.56899 Alpha virt. eigenvalues -- 0.57998 0.59659 0.62660 0.64036 0.67852 Alpha virt. eigenvalues -- 0.70365 0.75164 0.77419 0.81152 0.82417 Alpha virt. eigenvalues -- 0.85601 0.87004 0.87360 0.89409 0.92487 Alpha virt. eigenvalues -- 0.94335 0.98693 1.03388 1.10618 1.17225 Alpha virt. eigenvalues -- 1.21896 1.42511 1.45766 1.47528 1.50657 Alpha virt. eigenvalues -- 1.62683 1.72004 1.77639 1.83155 1.87044 Alpha virt. eigenvalues -- 1.92780 1.98077 2.03907 2.06137 2.14511 Alpha virt. eigenvalues -- 2.18326 2.20241 2.30430 2.39550 2.42312 Alpha virt. eigenvalues -- 2.47383 2.52650 2.56623 2.59471 2.63933 Alpha virt. eigenvalues -- 2.72762 2.94763 2.96831 3.86011 3.97487 Alpha virt. eigenvalues -- 4.13524 4.27057 4.48181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.942382 0.316378 -0.075596 -0.076206 0.306505 -0.037984 2 C 0.316378 4.674566 0.594699 -0.094449 -0.071410 0.003850 3 N -0.075596 0.594699 6.734420 0.319200 -0.055110 0.003685 4 C -0.076206 -0.094449 0.319200 4.974541 0.335398 -0.024723 5 C 0.306505 -0.071410 -0.055110 0.335398 4.990916 0.372910 6 H -0.037984 0.003850 0.003685 -0.024723 0.372910 0.571233 7 H 0.004468 0.002741 -0.035182 0.380069 -0.036502 0.003338 8 H 0.301591 -0.028263 0.004725 0.006697 -0.033609 0.002365 9 H -0.066022 0.374415 -0.046380 0.009863 0.004950 -0.000140 10 H -0.052183 0.005061 0.003066 -0.030429 0.371973 -0.045708 11 H 0.002800 0.000902 -0.040749 0.364814 -0.033542 -0.007570 7 8 9 10 11 1 N 0.004468 0.301591 -0.066022 -0.052183 0.002800 2 C 0.002741 -0.028263 0.374415 0.005061 0.000902 3 N -0.035182 0.004725 -0.046380 0.003066 -0.040749 4 C 0.380069 0.006697 0.009863 -0.030429 0.364814 5 C -0.036502 -0.033609 0.004950 0.371973 -0.033542 6 H 0.003338 0.002365 -0.000140 -0.045708 -0.007570 7 H 0.573912 -0.000056 -0.000210 -0.008764 -0.041947 8 H -0.000056 0.440563 0.000430 -0.005439 -0.000360 9 H -0.000210 0.000430 0.585612 -0.000127 -0.000296 10 H -0.008764 -0.005439 -0.000127 0.613275 0.005610 11 H -0.041947 -0.000360 -0.000296 0.005610 0.591490 Mulliken atomic charges: 1 1 N -0.566132 2 C 0.221512 3 N -0.406777 4 C -0.164775 5 C -0.152479 6 H 0.158744 7 H 0.158134 8 H 0.311357 9 H 0.137904 10 H 0.143664 11 H 0.158849 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.254776 2 C 0.359416 3 N -0.406777 4 C 0.152208 5 C 0.149929 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.586093 2 C 0.606335 3 N -0.598735 4 C 0.292265 5 C 0.266474 6 H -0.029865 7 H -0.024160 8 H 0.173018 9 H 0.007228 10 H -0.064209 11 H -0.042258 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.413075 2 C 0.613563 3 N -0.598735 4 C 0.225846 5 C 0.172400 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 330.7269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1561 Y= 2.7670 Z= 0.6906 Tot= 2.8562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5681 YY= -32.8396 ZZ= -30.7977 XY= 1.5097 XZ= 1.0731 YZ= 1.6835 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1671 YY= -3.1045 ZZ= -1.0626 XY= 1.5097 XZ= 1.0731 YZ= 1.6835 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.9242 YYY= 15.5057 ZZZ= 0.5654 XYY= 0.5910 XXY= 0.8006 XXZ= 1.2792 XZZ= -1.7695 YZZ= 0.3444 YYZ= 1.3054 XYZ= 1.8379 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1417 YYYY= -200.7261 ZZZZ= -45.1581 XXXY= 2.9302 XXXZ= 1.4212 YYYX= 10.5016 YYYZ= 3.4848 ZZZX= 1.1130 ZZZY= 1.9908 XXYY= -57.9436 XXZZ= -39.6595 YYZZ= -40.1106 XXYZ= 0.7054 YYXZ= 2.6890 ZZXY= 0.5297 N-N= 1.760949970998D+02 E-N=-8.805336387861D+02 KE= 2.252627029354D+02 Exact polarizability: 48.473 2.391 45.192 0.751 0.377 29.467 Approx polarizability: 67.438 8.781 72.295 0.423 -1.722 42.433 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000912374 0.000218366 -0.000397237 2 6 -0.000897794 -0.000243882 0.000178092 3 7 0.001169444 0.000139558 -0.000057032 4 6 -0.000697917 -0.000014509 0.000005267 5 6 -0.000883448 0.000150830 0.000044733 6 1 0.000039723 -0.000166200 0.000113560 7 1 0.000115879 0.000054422 -0.000192942 8 1 -0.000163469 0.000016069 0.000223066 9 1 0.000285942 -0.000056623 0.000011560 10 1 0.000055300 -0.000085516 -0.000147566 11 1 0.000063965 -0.000012515 0.000218499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169444 RMS 0.000387678 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.0949970998 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 176.0949970998 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. SCF Done: E(RB+HF-LYP) = -227.411248028 A.U. after 10 cycles Convg = 0.2907D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 41.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34743 -14.29881 -10.24031 -10.22233 -10.20804 Alpha occ. eigenvalues -- -0.97215 -0.84844 -0.74263 -0.61559 -0.57183 Alpha occ. eigenvalues -- -0.53887 -0.48023 -0.41690 -0.40261 -0.38620 Alpha occ. eigenvalues -- -0.37297 -0.33520 -0.25701 -0.21767 Alpha virt. eigenvalues -- 0.03434 0.08133 0.11512 0.13844 0.14275 Alpha virt. eigenvalues -- 0.15825 0.18371 0.19509 0.21623 0.26008 Alpha virt. eigenvalues -- 0.32302 0.38069 0.52573 0.54755 0.56519 Alpha virt. eigenvalues -- 0.57644 0.59826 0.62655 0.63960 0.68027 Alpha virt. eigenvalues -- 0.70287 0.75366 0.77490 0.81199 0.82356 Alpha virt. eigenvalues -- 0.85128 0.86868 0.87520 0.89822 0.91945 Alpha virt. eigenvalues -- 0.94209 0.98607 1.03424 1.10575 1.17269 Alpha virt. eigenvalues -- 1.21994 1.42526 1.45759 1.47618 1.50755 Alpha virt. eigenvalues -- 1.62707 1.71858 1.77570 1.82881 1.87081 Alpha virt. eigenvalues -- 1.92680 1.97871 2.03862 2.05964 2.14426 Alpha virt. eigenvalues -- 2.18302 2.20113 2.30469 2.39439 2.42182 Alpha virt. eigenvalues -- 2.47360 2.52687 2.56712 2.59477 2.63745 Alpha virt. eigenvalues -- 2.72837 2.94972 2.96881 3.86169 3.97618 Alpha virt. eigenvalues -- 4.13524 4.27009 4.47792 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.928194 0.318318 -0.074308 -0.079049 0.313423 -0.038584 2 C 0.318318 4.666669 0.594822 -0.094798 -0.071685 0.003905 3 N -0.074308 0.594822 6.732601 0.320884 -0.055746 0.003732 4 C -0.079049 -0.094798 0.320884 4.980537 0.333721 -0.025159 5 C 0.313423 -0.071685 -0.055746 0.333721 4.989421 0.370203 6 H -0.038584 0.003905 0.003732 -0.025159 0.370203 0.587684 7 H 0.004621 0.002680 -0.035809 0.376864 -0.037065 0.003580 8 H 0.303890 -0.027263 0.004562 0.006684 -0.033595 0.002390 9 H -0.062835 0.377746 -0.044850 0.009693 0.004854 -0.000136 10 H -0.052111 0.005098 0.003135 -0.029891 0.368723 -0.048119 11 H 0.002850 0.001107 -0.041249 0.361265 -0.033268 -0.007945 7 8 9 10 11 1 N 0.004621 0.303890 -0.062835 -0.052111 0.002850 2 C 0.002680 -0.027263 0.377746 0.005098 0.001107 3 N -0.035809 0.004562 -0.044850 0.003135 -0.041249 4 C 0.376864 0.006684 0.009693 -0.029891 0.361265 5 C -0.037065 -0.033595 0.004854 0.368723 -0.033268 6 H 0.003580 0.002390 -0.000136 -0.048119 -0.007945 7 H 0.596261 -0.000050 -0.000206 -0.009288 -0.045476 8 H -0.000050 0.429106 0.000250 -0.005343 -0.000362 9 H -0.000206 0.000250 0.557047 -0.000116 -0.000278 10 H -0.009288 -0.005343 -0.000116 0.623780 0.005875 11 H -0.045476 -0.000362 -0.000278 0.005875 0.608119 Mulliken atomic charges: 1 1 N -0.564409 2 C 0.223401 3 N -0.407774 4 C -0.160751 5 C -0.148986 6 H 0.148449 7 H 0.143888 8 H 0.319732 9 H 0.158831 10 H 0.138257 11 H 0.149362 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.244677 2 C 0.382232 3 N -0.407774 4 C 0.132500 5 C 0.137720 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.585871 2 C 0.608323 3 N -0.600530 4 C 0.300575 5 C 0.269714 6 H -0.039591 7 H -0.038361 8 H 0.183695 9 H 0.026073 10 H -0.070743 11 H -0.053285 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.402176 2 C 0.634396 3 N -0.600530 4 C 0.208930 5 C 0.159380 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 330.7905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3092 Y= 2.7896 Z= 0.6976 Tot= 2.8921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5142 YY= -32.8996 ZZ= -30.8771 XY= 1.4753 XZ= 1.0843 YZ= 1.6978 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2494 YY= -3.1360 ZZ= -1.1134 XY= 1.4753 XZ= 1.0843 YZ= 1.6978 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1369 YYY= 15.5727 ZZZ= 0.5824 XYY= 1.2970 XXY= 0.7686 XXZ= 1.2983 XZZ= -1.3878 YZZ= 0.3610 YYZ= 1.3367 XYZ= 1.8199 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.2861 YYYY= -200.9394 ZZZZ= -45.4660 XXXY= 2.3787 XXXZ= 1.5403 YYYX= 10.7386 YYYZ= 3.5928 ZZZX= 1.0958 ZZZY= 1.9484 XXYY= -58.0753 XXZZ= -39.9182 YYZZ= -40.3110 XXYZ= 0.7757 YYXZ= 2.7150 ZZXY= 0.4938 N-N= 1.760949970998D+02 E-N=-8.805151680410D+02 KE= 2.252617188624D+02 Exact polarizability: 48.402 2.308 45.167 0.719 0.347 29.633 Approx polarizability: 67.362 8.460 72.070 0.378 -1.749 42.644 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000810355 -0.000344847 0.000406309 2 6 0.000915883 0.000403983 -0.000219750 3 7 -0.001070172 -0.000240001 0.000090593 4 6 0.000684298 -0.000085499 0.000011925 5 6 0.000592123 -0.000025211 -0.000158369 6 1 -0.000066479 0.000174820 -0.000112428 7 1 -0.000197473 -0.000040320 0.000225100 8 1 0.000263549 0.000040915 -0.000183132 9 1 -0.000149755 -0.000002497 0.000004869 10 1 -0.000053502 0.000016146 0.000138625 11 1 -0.000108117 0.000102511 -0.000203742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070172 RMS 0.000365406 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.0949970998 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 176.0949970998 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. SCF Done: E(RB+HF-LYP) = -227.409119623 A.U. after 10 cycles Convg = 0.2972D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 8.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 41.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34959 -14.29884 -10.24089 -10.22248 -10.20500 Alpha occ. eigenvalues -- -0.97299 -0.84921 -0.74205 -0.61473 -0.57305 Alpha occ. eigenvalues -- -0.54034 -0.47954 -0.41702 -0.40282 -0.38436 Alpha occ. eigenvalues -- -0.37177 -0.33589 -0.25598 -0.21826 Alpha virt. eigenvalues -- 0.03386 0.07709 0.11550 0.13699 0.14214 Alpha virt. eigenvalues -- 0.16170 0.18344 0.19542 0.21925 0.26009 Alpha virt. eigenvalues -- 0.32260 0.38000 0.52563 0.54809 0.56520 Alpha virt. eigenvalues -- 0.57910 0.59742 0.62676 0.63948 0.68078 Alpha virt. eigenvalues -- 0.70258 0.75247 0.77489 0.81302 0.82309 Alpha virt. eigenvalues -- 0.85353 0.86992 0.87441 0.89492 0.92195 Alpha virt. eigenvalues -- 0.94113 0.98547 1.03528 1.10555 1.17214 Alpha virt. eigenvalues -- 1.21963 1.42523 1.45740 1.47548 1.50779 Alpha virt. eigenvalues -- 1.62715 1.71890 1.77576 1.82956 1.87069 Alpha virt. eigenvalues -- 1.92732 1.97878 2.03823 2.05979 2.14456 Alpha virt. eigenvalues -- 2.18315 2.20178 2.30447 2.39468 2.42264 Alpha virt. eigenvalues -- 2.47280 2.52670 2.56735 2.59469 2.63791 Alpha virt. eigenvalues -- 2.72770 2.94911 2.96915 3.86019 3.97619 Alpha virt. eigenvalues -- 4.13531 4.27026 4.47931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.945910 0.310970 -0.073846 -0.078773 0.311054 -0.038734 2 C 0.310970 4.676982 0.594575 -0.092888 -0.072817 0.003936 3 N -0.073846 0.594575 6.721790 0.319582 -0.054848 0.003706 4 C -0.078773 -0.092888 0.319582 4.978326 0.331451 -0.024463 5 C 0.311054 -0.072817 -0.054848 0.331451 4.997088 0.369754 6 H -0.038734 0.003936 0.003706 -0.024463 0.369754 0.588484 7 H 0.004545 0.002656 -0.035179 0.379439 -0.037233 0.003479 8 H 0.300902 -0.027807 0.004654 0.006823 -0.034118 0.002500 9 H -0.065337 0.376612 -0.044860 0.009829 0.004883 -0.000137 10 H -0.052671 0.005347 0.003071 -0.029815 0.368997 -0.048276 11 H 0.002747 0.001027 -0.040542 0.363411 -0.033538 -0.007789 7 8 9 10 11 1 N 0.004545 0.300902 -0.065337 -0.052671 0.002747 2 C 0.002656 -0.027807 0.376612 0.005347 0.001027 3 N -0.035179 0.004654 -0.044860 0.003071 -0.040542 4 C 0.379439 0.006823 0.009829 -0.029815 0.363411 5 C -0.037233 -0.034118 0.004883 0.368997 -0.033538 6 H 0.003479 0.002500 -0.000137 -0.048276 -0.007789 7 H 0.579609 -0.000051 -0.000206 -0.009061 -0.042915 8 H -0.000051 0.442664 0.000461 -0.005573 -0.000369 9 H -0.000206 0.000461 0.568419 -0.000117 -0.000284 10 H -0.009061 -0.005573 -0.000117 0.625334 0.005768 11 H -0.042915 -0.000369 -0.000284 0.005768 0.595529 Mulliken atomic charges: 1 1 N -0.566767 2 C 0.221406 3 N -0.398103 4 C -0.162922 5 C -0.150674 6 H 0.147540 7 H 0.154916 8 H 0.309914 9 H 0.150738 10 H 0.136997 11 H 0.156956 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.256853 2 C 0.372143 3 N -0.398103 4 C 0.148951 5 C 0.133862 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.583947 2 C 0.601673 3 N -0.587627 4 C 0.294861 5 C 0.270103 6 H -0.040703 7 H -0.027300 8 H 0.170598 9 H 0.018737 10 H -0.071998 11 H -0.044398 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.413348 2 C 0.620410 3 N -0.587627 4 C 0.223163 5 C 0.157403 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 330.7905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0653 Y= 2.5613 Z= 0.6923 Tot= 2.6540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5363 YY= -32.9060 ZZ= -30.8485 XY= 1.5156 XZ= 1.0783 YZ= 1.6830 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2273 YY= -3.1424 ZZ= -1.0849 XY= 1.5156 XZ= 1.0783 YZ= 1.6830 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.9963 YYY= 14.7103 ZZZ= 0.5431 XYY= 0.9466 XXY= 0.4290 XXZ= 1.2922 XZZ= -1.5908 YZZ= 0.1873 YYZ= 1.3211 XYZ= 1.8143 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.4886 YYYY= -201.1176 ZZZZ= -45.3535 XXXY= 2.7661 XXXZ= 1.4399 YYYX= 10.6792 YYYZ= 3.5044 ZZZX= 1.1397 ZZZY= 1.9440 XXYY= -58.1386 XXZZ= -39.7805 YYZZ= -40.2832 XXYZ= 0.7281 YYXZ= 2.6743 ZZXY= 0.6003 N-N= 1.760949970998D+02 E-N=-8.805144003301D+02 KE= 2.252643552607D+02 Exact polarizability: 48.475 2.362 45.213 0.750 0.394 29.578 Approx polarizability: 67.511 8.688 72.173 0.419 -1.647 42.578 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000549812 0.001615125 -0.000755325 2 6 0.000108248 -0.002249519 0.000304727 3 7 0.000404264 0.001461807 -0.000066666 4 6 -0.000173326 -0.000457249 0.000024817 5 6 0.000260742 -0.000027586 0.000016046 6 1 -0.000155838 0.000090649 -0.000158749 7 1 0.000104759 -0.000027927 -0.000078015 8 1 0.000033829 -0.000251892 0.000385959 9 1 -0.000007317 -0.000133144 -0.000016602 10 1 -0.000106819 -0.000023675 0.000211287 11 1 0.000081270 0.000003410 0.000132521 ------------------------------------------------------------------- Cartesian Forces: Max 0.002249519 RMS 0.000594107 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.0949970998 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 176.0949970998 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. SCF Done: E(RB+HF-LYP) = -227.413250929 A.U. after 10 cycles Convg = 0.2865D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 41.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34701 -14.30043 -10.24262 -10.21842 -10.20655 Alpha occ. eigenvalues -- -0.97228 -0.84881 -0.74111 -0.61388 -0.57260 Alpha occ. eigenvalues -- -0.53874 -0.47787 -0.41534 -0.40303 -0.38410 Alpha occ. eigenvalues -- -0.37170 -0.33531 -0.25902 -0.21777 Alpha virt. eigenvalues -- 0.03252 0.08383 0.11938 0.13575 0.14483 Alpha virt. eigenvalues -- 0.16275 0.18291 0.19664 0.22056 0.26097 Alpha virt. eigenvalues -- 0.32223 0.37917 0.52549 0.55050 0.56899 Alpha virt. eigenvalues -- 0.57737 0.59745 0.62652 0.64035 0.67794 Alpha virt. eigenvalues -- 0.70392 0.75280 0.77417 0.81051 0.82480 Alpha virt. eigenvalues -- 0.85393 0.86884 0.87397 0.89754 0.92230 Alpha virt. eigenvalues -- 0.94436 0.98752 1.03285 1.10640 1.17280 Alpha virt. eigenvalues -- 1.21926 1.42514 1.45786 1.47597 1.50634 Alpha virt. eigenvalues -- 1.62676 1.71971 1.77636 1.83080 1.87054 Alpha virt. eigenvalues -- 1.92729 1.98070 2.03947 2.06123 2.14480 Alpha virt. eigenvalues -- 2.18314 2.20177 2.30453 2.39519 2.42235 Alpha virt. eigenvalues -- 2.47461 2.52667 2.56599 2.59482 2.63888 Alpha virt. eigenvalues -- 2.72828 2.94825 2.96797 3.86158 3.97491 Alpha virt. eigenvalues -- 4.13522 4.27034 4.48044 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.924700 0.323576 -0.076033 -0.076498 0.309011 -0.037837 2 C 0.323576 4.664374 0.594784 -0.096307 -0.070311 0.003821 3 N -0.076033 0.594784 6.745373 0.320587 -0.055984 0.003711 4 C -0.076498 -0.096307 0.320587 4.976619 0.337454 -0.025396 5 C 0.309011 -0.070311 -0.055984 0.337454 4.983360 0.373320 6 H -0.037837 0.003821 0.003711 -0.025396 0.373320 0.570452 7 H 0.004542 0.002769 -0.035820 0.377610 -0.036334 0.003436 8 H 0.304483 -0.027697 0.004629 0.006566 -0.033090 0.002260 9 H -0.063484 0.375802 -0.046379 0.009731 0.004921 -0.000139 10 H -0.051634 0.004820 0.003129 -0.030512 0.371702 -0.045549 11 H 0.002901 0.000982 -0.041465 0.362737 -0.033274 -0.007723 7 8 9 10 11 1 N 0.004542 0.304483 -0.063484 -0.051634 0.002901 2 C 0.002769 -0.027697 0.375802 0.004820 0.000982 3 N -0.035820 0.004629 -0.046379 0.003129 -0.041465 4 C 0.377610 0.006566 0.009731 -0.030512 0.362737 5 C -0.036334 -0.033090 0.004921 0.371702 -0.033274 6 H 0.003436 0.002260 -0.000139 -0.045549 -0.007723 7 H 0.590382 -0.000056 -0.000209 -0.008987 -0.044475 8 H -0.000056 0.427115 0.000220 -0.005216 -0.000353 9 H -0.000209 0.000220 0.573820 -0.000125 -0.000289 10 H -0.008987 -0.005216 -0.000125 0.611735 0.005715 11 H -0.044475 -0.000353 -0.000289 0.005715 0.603979 Mulliken atomic charges: 1 1 N -0.563727 2 C 0.223386 3 N -0.416533 4 C -0.162592 5 C -0.150774 6 H 0.159643 7 H 0.147141 8 H 0.321138 9 H 0.146132 10 H 0.144922 11 H 0.151264 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.242589 2 C 0.369518 3 N -0.416533 4 C 0.135813 5 C 0.153791 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.587860 2 C 0.612823 3 N -0.611737 4 C 0.297989 5 C 0.266077 6 H -0.028748 7 H -0.035182 8 H 0.186034 9 H 0.014677 10 H -0.062945 11 H -0.051128 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.401826 2 C 0.627500 3 N -0.611737 4 C 0.211679 5 C 0.174384 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 330.7259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0879 Y= 2.9953 Z= 0.6958 Tot= 3.0763 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5435 YY= -32.8343 ZZ= -30.8262 XY= 1.4692 XZ= 1.0788 YZ= 1.6980 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1911 YY= -3.0996 ZZ= -1.0915 XY= 1.4692 XZ= 1.0788 YZ= 1.6980 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0684 YYY= 16.3669 ZZZ= 0.6045 XYY= 0.9410 XXY= 1.1382 XXZ= 1.2856 XZZ= -1.5669 YZZ= 0.5179 YYZ= 1.3208 XYZ= 1.8432 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.9116 YYYY= -200.5581 ZZZZ= -45.2697 XXXY= 2.5396 XXXZ= 1.5209 YYYX= 10.5604 YYYZ= 3.5723 ZZZX= 1.0688 ZZZY= 1.9950 XXYY= -57.8791 XXZZ= -39.7948 YYZZ= -40.1391 XXYZ= 0.7523 YYXZ= 2.7289 ZZXY= 0.4237 N-N= 1.760949970998D+02 E-N=-8.805345315171D+02 KE= 2.252600448520D+02 Exact polarizability: 48.393 2.337 45.152 0.720 0.330 29.521 Approx polarizability: 67.274 8.552 72.210 0.382 -1.824 42.499 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000637246 -0.001751248 0.000768393 2 6 -0.000066132 0.002417645 -0.000347819 3 7 -0.000311230 -0.001585953 0.000098856 4 6 0.000150828 0.000339109 -0.000005951 5 6 -0.000546889 0.000159086 -0.000132263 6 1 0.000135402 -0.000070561 0.000158690 7 1 -0.000169587 0.000040827 0.000105568 8 1 0.000063979 0.000326739 -0.000344296 9 1 0.000107906 0.000076687 0.000032073 10 1 0.000113195 -0.000037922 -0.000219221 11 1 -0.000114719 0.000085592 -0.000114030 ------------------------------------------------------------------- Cartesian Forces: Max 0.002417645 RMS 0.000641237 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.0949970998 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 176.0949970998 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. SCF Done: E(RB+HF-LYP) = -227.410641304 A.U. after 9 cycles Convg = 0.4034D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 41.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34837 -14.29970 -10.24183 -10.22080 -10.20564 Alpha occ. eigenvalues -- -0.97272 -0.84912 -0.74167 -0.61441 -0.57288 Alpha occ. eigenvalues -- -0.53981 -0.47871 -0.41629 -0.40302 -0.38432 Alpha occ. eigenvalues -- -0.37191 -0.33546 -0.25771 -0.21787 Alpha virt. eigenvalues -- 0.03314 0.07903 0.11857 0.13625 0.14235 Alpha virt. eigenvalues -- 0.16184 0.18333 0.19576 0.21984 0.26044 Alpha virt. eigenvalues -- 0.32244 0.37939 0.52520 0.54924 0.56685 Alpha virt. eigenvalues -- 0.57832 0.59795 0.62627 0.63967 0.67929 Alpha virt. eigenvalues -- 0.70339 0.75283 0.77454 0.81141 0.82372 Alpha virt. eigenvalues -- 0.85328 0.86992 0.87375 0.89585 0.92237 Alpha virt. eigenvalues -- 0.94258 0.98668 1.03410 1.10592 1.17238 Alpha virt. eigenvalues -- 1.21952 1.42512 1.45764 1.47562 1.50709 Alpha virt. eigenvalues -- 1.62702 1.71861 1.77617 1.83014 1.87057 Alpha virt. eigenvalues -- 1.92713 1.97979 2.03872 2.06038 2.14462 Alpha virt. eigenvalues -- 2.18313 2.20178 2.30441 2.39492 2.42244 Alpha virt. eigenvalues -- 2.47364 2.52661 2.56662 2.59472 2.63831 Alpha virt. eigenvalues -- 2.72793 2.94861 2.96849 3.86091 3.97548 Alpha virt. eigenvalues -- 4.13516 4.27023 4.47977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.929803 0.317512 -0.074841 -0.077226 0.311017 -0.037717 2 C 0.317512 4.671852 0.594286 -0.095081 -0.071313 0.003880 3 N -0.074841 0.594286 6.734541 0.320559 -0.055838 0.003635 4 C -0.077226 -0.095081 0.320559 4.976933 0.334407 -0.024453 5 C 0.311017 -0.071313 -0.055838 0.334407 4.990622 0.372939 6 H -0.037717 0.003880 0.003635 -0.024453 0.372939 0.571552 7 H 0.004646 0.002586 -0.035911 0.377030 -0.037292 0.003458 8 H 0.302481 -0.027986 0.004695 0.006714 -0.033793 0.002385 9 H -0.064277 0.376061 -0.045692 0.009766 0.004915 -0.000136 10 H -0.053079 0.005183 0.003215 -0.030687 0.367588 -0.047319 11 H 0.002658 0.001237 -0.040515 0.365211 -0.032819 -0.007587 7 8 9 10 11 1 N 0.004646 0.302481 -0.064277 -0.053079 0.002658 2 C 0.002586 -0.027986 0.376061 0.005183 0.001237 3 N -0.035911 0.004695 -0.045692 0.003215 -0.040515 4 C 0.377030 0.006714 0.009766 -0.030687 0.365211 5 C -0.037292 -0.033793 0.004915 0.367588 -0.032819 6 H 0.003458 0.002385 -0.000136 -0.047319 -0.007587 7 H 0.593269 -0.000056 -0.000212 -0.009243 -0.043374 8 H -0.000056 0.437694 0.000339 -0.005528 -0.000357 9 H -0.000212 0.000339 0.571381 -0.000123 -0.000279 10 H -0.009243 -0.005528 -0.000123 0.631826 0.005749 11 H -0.043374 -0.000357 -0.000279 0.005749 0.587686 Mulliken atomic charges: 1 1 N -0.560977 2 C 0.221781 3 N -0.408134 4 C -0.163172 5 C -0.150433 6 H 0.159362 7 H 0.145098 8 H 0.313410 9 H 0.148257 10 H 0.132418 11 H 0.162390 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.247567 2 C 0.370038 3 N -0.408134 4 C 0.144316 5 C 0.141347 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.582400 2 C 0.607103 3 N -0.600494 4 C 0.295001 5 C 0.269551 6 H -0.030506 7 H -0.035592 8 H 0.176311 9 H 0.016495 10 H -0.074735 11 H -0.040734 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.406089 2 C 0.623598 3 N -0.600494 4 C 0.218675 5 C 0.164310 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 330.7715 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0733 Y= 2.7766 Z= 0.5522 Tot= 2.8319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5432 YY= -32.8787 ZZ= -30.8434 XY= 1.4902 XZ= 1.1616 YZ= 1.6735 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2119 YY= -3.1236 ZZ= -1.0883 XY= 1.4902 XZ= 1.1616 YZ= 1.6735 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0214 YYY= 15.5364 ZZZ= 0.2846 XYY= 0.9228 XXY= 0.7970 XXZ= 1.0225 XZZ= -1.5854 YZZ= 0.3039 YYZ= 1.0929 XYZ= 1.8361 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.7767 YYYY= -200.8783 ZZZZ= -45.3434 XXXY= 2.5855 XXXZ= 1.7774 YYYX= 10.5576 YYYZ= 3.4258 ZZZX= 1.3555 ZZZY= 1.9061 XXYY= -58.0214 XXZZ= -39.7693 YYZZ= -40.2533 XXYZ= 0.7543 YYXZ= 2.8648 ZZXY= 0.5743 N-N= 1.760949970998D+02 E-N=-8.805203867790D+02 KE= 2.252622466186D+02 Exact polarizability: 48.450 2.365 45.211 0.652 0.391 29.561 Approx polarizability: 67.413 8.643 72.260 0.312 -1.681 42.560 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000159422 -0.000334993 0.000783285 2 6 0.000038025 0.000230443 -0.000223643 3 7 0.000031302 -0.000059498 0.000773389 4 6 0.000010766 -0.000065795 -0.000576114 5 6 -0.000040766 0.000092965 -0.000753981 6 1 0.000066430 -0.000102817 0.000061430 7 1 -0.000162899 -0.000050629 0.000071490 8 1 0.000105339 0.000104742 -0.000489321 9 1 0.000069462 -0.000026593 -0.000199396 10 1 -0.000049987 0.000100611 0.000327180 11 1 0.000091750 0.000111563 0.000225680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783285 RMS 0.000297706 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.0949970998 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 176.0949970998 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. SCF Done: E(RB+HF-LYP) = -227.411673433 A.U. after 9 cycles Convg = 0.3968D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 41.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34821 -14.29957 -10.24169 -10.22010 -10.20591 Alpha occ. eigenvalues -- -0.97252 -0.84890 -0.74146 -0.61422 -0.57273 Alpha occ. eigenvalues -- -0.53928 -0.47864 -0.41605 -0.40284 -0.38416 Alpha occ. eigenvalues -- -0.37162 -0.33571 -0.25730 -0.21818 Alpha virt. eigenvalues -- 0.03324 0.08200 0.11633 0.13666 0.14494 Alpha virt. eigenvalues -- 0.16207 0.18305 0.19621 0.21998 0.26062 Alpha virt. eigenvalues -- 0.32240 0.37978 0.52591 0.54948 0.56732 Alpha virt. eigenvalues -- 0.57815 0.59692 0.62695 0.64012 0.67944 Alpha virt. eigenvalues -- 0.70316 0.75245 0.77455 0.81215 0.82432 Alpha virt. eigenvalues -- 0.85417 0.86905 0.87435 0.89645 0.92191 Alpha virt. eigenvalues -- 0.94287 0.98629 1.03400 1.10602 1.17255 Alpha virt. eigenvalues -- 1.21937 1.42526 1.45762 1.47584 1.50704 Alpha virt. eigenvalues -- 1.62688 1.71999 1.77594 1.83024 1.87067 Alpha virt. eigenvalues -- 1.92748 1.97970 2.03897 2.06065 2.14474 Alpha virt. eigenvalues -- 2.18315 2.20177 2.30459 2.39498 2.42252 Alpha virt. eigenvalues -- 2.47378 2.52676 2.56673 2.59476 2.63848 Alpha virt. eigenvalues -- 2.72806 2.94875 2.96862 3.86090 3.97558 Alpha virt. eigenvalues -- 4.13537 4.27038 4.47997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.940664 0.317104 -0.075037 -0.078037 0.309067 -0.038856 2 C 0.317104 4.669346 0.595174 -0.094152 -0.071791 0.003874 3 N -0.075037 0.595174 6.732427 0.319695 -0.055032 0.003783 4 C -0.078037 -0.094152 0.319695 4.977819 0.334833 -0.025434 5 C 0.309067 -0.071791 -0.055032 0.334833 4.989541 0.370191 6 H -0.038856 0.003874 0.003783 -0.025434 0.370191 0.587329 7 H 0.004442 0.002835 -0.035088 0.379980 -0.036283 0.003456 8 H 0.303054 -0.027531 0.004590 0.006668 -0.033407 0.002369 9 H -0.064545 0.376367 -0.045530 0.009792 0.004889 -0.000139 10 H -0.051234 0.004979 0.002989 -0.029652 0.372958 -0.046482 11 H 0.002995 0.000763 -0.041487 0.360781 -0.034004 -0.007928 7 8 9 10 11 1 N 0.004442 0.303054 -0.064545 -0.051234 0.002995 2 C 0.002835 -0.027531 0.376367 0.004979 0.000763 3 N -0.035088 0.004590 -0.045530 0.002989 -0.041487 4 C 0.379980 0.006668 0.009792 -0.029652 0.360781 5 C -0.036283 -0.033407 0.004889 0.372958 -0.034004 6 H 0.003456 0.002369 -0.000139 -0.046482 -0.007928 7 H 0.576768 -0.000051 -0.000203 -0.008808 -0.043999 8 H -0.000051 0.431893 0.000336 -0.005258 -0.000365 9 H -0.000203 0.000336 0.570824 -0.000119 -0.000295 10 H -0.008808 -0.005258 -0.000119 0.605458 0.005732 11 H -0.043999 -0.000365 -0.000295 0.005732 0.612035 Mulliken atomic charges: 1 1 N -0.569615 2 C 0.223032 3 N -0.406484 4 C -0.162292 5 C -0.150963 6 H 0.147836 7 H 0.156951 8 H 0.317702 9 H 0.148623 10 H 0.149436 11 H 0.145771 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.251913 2 C 0.371655 3 N -0.406484 4 C 0.140431 5 C 0.146310 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.589669 2 C 0.607483 3 N -0.598819 4 C 0.297891 5 C 0.266703 6 H -0.038936 7 H -0.026901 8 H 0.180461 9 H 0.016927 10 H -0.060290 11 H -0.054850 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.409209 2 C 0.624410 3 N -0.598819 4 C 0.216140 5 C 0.167477 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 330.7445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0803 Y= 2.7801 Z= 0.8360 Tot= 2.9042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5364 YY= -32.8606 ZZ= -30.8321 XY= 1.4948 XZ= 0.9958 YZ= 1.7073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2066 YY= -3.1176 ZZ= -1.0890 XY= 1.4948 XZ= 0.9958 YZ= 1.7073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0461 YYY= 15.5426 ZZZ= 0.8630 XYY= 0.9661 XXY= 0.7709 XXZ= 1.5557 XZZ= -1.5708 YZZ= 0.4011 YYZ= 1.5490 XYZ= 1.8226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.6216 YYYY= -200.7874 ZZZZ= -45.2844 XXXY= 2.7206 XXXZ= 1.1837 YYYX= 10.6839 YYYZ= 3.6504 ZZZX= 0.8533 ZZZY= 2.0310 XXYY= -57.9939 XXZZ= -39.8080 YYZZ= -40.1699 XXYZ= 0.7254 YYXZ= 2.5398 ZZXY= 0.4498 N-N= 1.760949970998D+02 E-N=-8.805285257364D+02 KE= 2.252621228014D+02 Exact polarizability: 48.417 2.334 45.147 0.818 0.333 29.539 Approx polarizability: 67.372 8.598 72.103 0.488 -1.789 42.518 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000252365 0.000210329 -0.000771802 2 6 -0.000006449 -0.000076560 0.000181319 3 7 0.000069589 -0.000030888 -0.000738469 4 6 -0.000022428 -0.000038109 0.000606194 5 6 -0.000238393 0.000025462 0.000623574 6 1 -0.000085756 0.000112388 -0.000064838 7 1 0.000096848 0.000067293 -0.000038189 8 1 -0.000018475 -0.000055048 0.000527383 9 1 0.000029113 -0.000028086 0.000215736 10 1 0.000053000 -0.000165463 -0.000314895 11 1 -0.000129413 -0.000021318 -0.000226013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771802 RMS 0.000284772 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= 1.5326269443D-04 Isotropic polarizability= 41.05 Bohr**3. 1 2 3 1 0.484345D+02 2 0.234958D+01 0.451798D+02 3 0.734604D+00 0.361909D+00 0.295493D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.1107483856D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 10 D= 6.4387143678D-04 Max difference in off-diagonal hyperpolarizabilities= 7.0020189612D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.186843D+02 K= 2 block: 1 2 1 0.218408D+02 2 0.674140D+01 0.161554D+02 K= 3 block: 1 2 3 1 0.860143D+01 2 0.804501D+01 0.169534D+02 3 -0.439929D+02 0.152999D+02 0.579164D+01 Full mass-weighted force constant matrix: Low frequencies --- -17.7858 -8.6968 -0.0010 -0.0009 0.0008 16.8026 Low frequencies --- 185.3061 511.9115 545.0584 Diagonal vibrational polarizability: 3.7848023 11.1477811 10.5476459 Diagonal vibrational hyperpolarizability: -6.7998525 38.9245146 6.5733174 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 -- 185.2919 511.9109 545.0582 Red. masses -- 1.9133 2.3287 1.4574 Frc consts -- 0.0387 0.3595 0.2551 IR Inten -- 2.8420 14.4293 161.6863 Raman Activ -- 0.3000 3.3304 3.7974 Depolar (P) -- 0.7323 0.7285 0.7388 Depolar (U) -- 0.8455 0.8429 0.8498 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.02 0.14 0.01 -0.01 -0.13 0.07 0.10 -0.10 2 6 0.01 -0.01 -0.03 0.00 0.03 0.23 -0.02 0.01 -0.01 3 7 0.01 -0.01 -0.12 0.00 0.00 -0.19 -0.03 0.03 0.03 4 6 -0.02 -0.02 0.13 -0.03 -0.01 0.02 -0.03 -0.04 0.01 5 6 -0.02 0.03 -0.14 0.03 -0.01 0.02 0.03 -0.07 -0.01 6 1 0.12 -0.14 -0.40 -0.06 0.06 0.16 -0.05 -0.01 0.10 7 1 0.20 0.06 0.39 0.22 0.00 0.28 -0.01 -0.02 0.04 8 1 -0.01 -0.03 0.28 -0.04 0.09 -0.23 -0.15 -0.27 0.89 9 1 0.01 -0.02 -0.08 -0.02 0.06 0.66 -0.04 -0.05 0.05 10 1 -0.24 0.30 -0.28 0.19 -0.10 0.09 0.12 -0.16 0.03 11 1 -0.32 -0.17 0.29 -0.37 -0.03 0.17 -0.06 -0.10 0.03 4 5 6 A A A Frequencies -- 741.8237 855.1434 880.6452 Red. masses -- 2.3873 1.8047 3.9506 Frc consts -- 0.7740 0.7776 1.8052 IR Inten -- 26.9956 5.1832 5.9474 Raman Activ -- 3.5196 1.3587 4.6233 Depolar (P) -- 0.7349 0.5903 0.5807 Depolar (U) -- 0.8472 0.7423 0.7347 Atom AN X Y Z X Y Z X Y Z 1 7 0.09 0.01 0.10 0.06 -0.02 -0.04 -0.10 -0.19 -0.01 2 6 0.04 0.07 -0.04 0.06 0.00 0.05 0.24 -0.09 0.02 3 7 -0.07 0.16 0.04 -0.07 0.14 -0.06 0.09 0.11 0.01 4 6 -0.12 -0.08 -0.06 -0.02 -0.02 0.09 -0.06 0.29 -0.01 5 6 0.06 -0.16 -0.05 -0.03 -0.10 0.06 -0.14 -0.11 -0.05 6 1 0.12 0.12 0.15 -0.02 -0.47 -0.26 -0.06 0.12 0.10 7 1 0.01 0.12 0.18 -0.20 -0.35 -0.26 0.09 0.34 0.14 8 1 0.11 0.28 -0.44 -0.02 0.07 -0.07 -0.44 -0.15 0.37 9 1 0.00 -0.11 -0.13 0.03 -0.21 -0.08 0.27 -0.03 -0.13 10 1 0.07 -0.48 0.06 -0.10 0.36 -0.12 -0.08 -0.29 0.03 11 1 -0.31 -0.36 0.07 0.26 0.33 -0.11 -0.15 0.09 0.08 7 8 9 A A A Frequencies -- 937.3563 951.8461 976.7381 Red. masses -- 1.7556 2.4189 2.9599 Frc consts -- 0.9088 1.2912 1.6638 IR Inten -- 2.7439 9.8804 31.2773 Raman Activ -- 3.9765 11.0777 0.6192 Depolar (P) -- 0.5836 0.1498 0.5308 Depolar (U) -- 0.7371 0.2605 0.6935 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.06 -0.01 0.07 -0.01 -0.05 0.00 0.04 0.02 2 6 -0.07 0.00 0.15 0.09 -0.01 0.13 -0.02 0.10 -0.02 3 7 -0.04 -0.05 -0.05 0.09 -0.02 -0.02 0.14 -0.16 0.01 4 6 0.10 0.06 0.03 -0.19 -0.11 -0.02 -0.26 0.08 0.04 5 6 0.07 -0.07 -0.05 -0.10 0.16 0.02 0.14 -0.13 -0.01 6 1 -0.08 -0.11 0.04 0.12 0.41 0.08 0.18 -0.25 -0.14 7 1 -0.02 0.27 0.02 -0.16 -0.27 -0.07 -0.49 0.18 -0.15 8 1 -0.16 0.17 -0.04 0.05 -0.03 0.04 -0.10 0.14 -0.04 9 1 -0.05 -0.11 -0.84 0.12 -0.11 -0.70 0.04 0.39 0.06 10 1 0.03 -0.21 -0.01 0.00 0.11 0.05 0.15 0.16 -0.11 11 1 0.13 -0.02 0.03 -0.03 -0.20 -0.06 -0.09 0.40 -0.09 10 11 12 A A A Frequencies -- 1022.5744 1121.0142 1130.0908 Red. masses -- 2.8821 1.6542 2.2436 Frc consts -- 1.7756 1.2248 1.6882 IR Inten -- 6.6493 4.8320 39.3559 Raman Activ -- 6.5684 2.3548 2.3324 Depolar (P) -- 0.3774 0.5127 0.3984 Depolar (U) -- 0.5480 0.6779 0.5697 Atom AN X Y Z X Y Z X Y Z 1 7 0.18 0.18 -0.02 -0.03 0.06 0.04 -0.12 0.12 -0.02 2 6 0.03 -0.09 -0.02 0.07 -0.08 -0.03 0.12 -0.13 -0.01 3 7 0.03 -0.14 0.02 -0.02 -0.01 -0.04 -0.03 -0.01 0.05 4 6 -0.01 0.11 -0.02 -0.02 -0.03 0.13 -0.04 -0.03 -0.12 5 6 -0.21 -0.05 0.03 0.02 0.05 -0.12 0.13 0.04 0.10 6 1 -0.41 -0.23 0.02 -0.25 0.23 0.23 0.18 -0.21 -0.17 7 1 0.02 0.22 0.07 -0.33 -0.05 -0.19 0.21 -0.03 0.13 8 1 0.29 0.24 -0.25 -0.32 0.32 -0.04 -0.47 0.37 0.00 9 1 -0.01 -0.32 0.16 0.04 -0.22 0.28 0.07 -0.36 0.03 10 1 -0.41 -0.22 0.03 0.32 -0.20 0.04 -0.17 0.30 -0.05 11 1 -0.11 0.05 0.04 0.39 -0.05 -0.04 -0.32 -0.09 0.01 13 14 15 A A A Frequencies -- 1214.6128 1254.1241 1314.4974 Red. masses -- 1.1376 1.1335 1.2965 Frc consts -- 0.9888 1.0504 1.3199 IR Inten -- 8.2080 2.4573 23.3465 Raman Activ -- 7.2079 12.2535 6.9820 Depolar (P) -- 0.7416 0.7257 0.7490 Depolar (U) -- 0.8516 0.8410 0.8565 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.02 -0.05 -0.01 -0.02 0.01 0.02 -0.02 0.00 2 6 0.00 0.00 -0.01 0.04 -0.01 0.01 -0.03 0.07 -0.02 3 7 0.00 0.01 -0.04 0.00 0.03 -0.03 0.03 -0.01 0.00 4 6 0.00 0.01 0.06 -0.02 -0.04 -0.03 0.05 -0.04 -0.02 5 6 0.01 -0.02 0.05 0.02 0.04 0.05 -0.10 -0.05 0.03 6 1 0.54 0.21 -0.13 -0.42 -0.37 0.01 0.26 0.23 0.00 7 1 -0.22 0.23 -0.05 -0.29 0.54 0.00 -0.14 0.44 0.02 8 1 0.04 -0.04 -0.01 0.15 -0.15 0.02 -0.21 0.14 0.03 9 1 -0.02 -0.04 0.14 0.07 0.12 0.01 -0.15 -0.48 0.06 10 1 -0.53 -0.20 0.01 0.07 0.18 0.01 0.39 0.40 -0.02 11 1 0.31 -0.32 0.00 0.11 -0.43 0.00 -0.06 0.04 0.01 16 17 18 A A A Frequencies -- 1343.9655 1355.9984 1456.7619 Red. masses -- 1.3031 1.4283 1.6562 Frc consts -- 1.3867 1.5474 2.0708 IR Inten -- 13.4079 11.2717 40.4198 Raman Activ -- 6.9539 8.4167 1.6047 Depolar (P) -- 0.6224 0.3545 0.7363 Depolar (U) -- 0.7672 0.5234 0.8481 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 -0.01 0.01 -0.07 -0.01 0.01 -0.11 0.13 0.01 2 6 -0.06 0.00 -0.01 -0.06 0.04 0.00 0.07 -0.07 0.03 3 7 0.01 -0.02 -0.01 0.12 0.04 0.00 -0.03 0.00 -0.01 4 6 -0.04 0.13 -0.02 -0.05 0.03 0.00 0.00 0.02 0.00 5 6 -0.01 -0.04 0.03 0.06 0.03 -0.02 -0.03 -0.11 -0.03 6 1 0.02 -0.04 0.00 -0.19 -0.17 -0.01 0.21 0.23 0.08 7 1 0.27 -0.38 0.02 0.06 -0.14 0.02 0.03 -0.03 0.01 8 1 -0.14 0.14 -0.02 0.27 -0.26 -0.01 0.67 -0.39 -0.09 9 1 -0.06 0.04 0.02 -0.23 -0.80 0.06 0.11 0.05 -0.02 10 1 0.25 0.25 -0.02 -0.09 -0.17 0.01 0.34 0.29 -0.09 11 1 0.35 -0.68 0.00 0.05 0.00 -0.02 0.04 -0.02 -0.01 19 20 21 A A A Frequencies -- 1525.7580 1551.9822 1707.7044 Red. masses -- 1.0971 1.0951 6.2114 Frc consts -- 1.5047 1.5541 10.6725 IR Inten -- 1.2116 0.5474 108.9758 Raman Activ -- 21.1932 11.3112 8.8560 Depolar (P) -- 0.6706 0.5906 0.1167 Depolar (U) -- 0.8028 0.7426 0.2091 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 0.01 -0.02 0.00 -0.04 -0.06 -0.01 2 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.32 0.43 -0.02 3 7 0.00 0.01 0.00 0.01 0.00 0.00 -0.29 -0.27 0.01 4 6 -0.07 -0.05 -0.01 0.02 0.01 0.00 0.00 0.03 0.00 5 6 0.01 -0.02 -0.01 0.06 -0.05 -0.02 0.03 0.02 0.00 6 1 -0.10 0.10 0.17 -0.27 0.31 0.52 -0.13 -0.04 0.06 7 1 0.36 0.23 0.51 -0.12 -0.08 -0.17 0.20 -0.16 0.12 8 1 -0.04 0.03 0.00 -0.03 0.01 0.00 0.12 -0.24 0.10 9 1 0.00 0.04 0.00 -0.02 -0.01 0.00 0.17 -0.49 0.05 10 1 -0.15 0.14 -0.09 -0.45 0.41 -0.26 -0.17 -0.02 -0.03 11 1 0.52 0.28 -0.30 -0.18 -0.08 0.10 0.22 -0.13 -0.07 22 23 24 A A A Frequencies -- 3017.2377 3043.7906 3099.4156 Red. masses -- 1.0722 1.0684 1.0923 Frc consts -- 5.7509 5.8322 6.1825 IR Inten -- 56.4450 44.6435 28.4395 Raman Activ -- 108.4349 107.0488 102.7878 Depolar (P) -- 0.2570 0.2385 0.2419 Depolar (U) -- 0.4089 0.3851 0.3895 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.04 0.02 0.05 -0.04 -0.02 0.06 5 6 0.02 -0.04 -0.06 -0.01 0.01 0.00 -0.02 0.03 -0.04 6 1 -0.10 0.11 -0.16 0.07 -0.07 0.09 0.29 -0.34 0.39 7 1 0.05 0.02 -0.05 -0.18 -0.09 0.22 0.51 0.27 -0.53 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 10 1 -0.18 0.30 0.90 0.00 -0.01 -0.03 -0.01 0.02 0.03 11 1 -0.03 -0.02 -0.07 -0.33 -0.18 -0.86 -0.06 -0.04 -0.13 25 26 27 A A A Frequencies -- 3109.4540 3198.7716 3577.5802 Red. masses -- 1.0999 1.0945 1.0773 Frc consts -- 6.2659 6.5985 8.1237 IR Inten -- 48.2740 21.7103 8.3829 Raman Activ -- 86.5191 124.8045 136.4750 Depolar (P) -- 0.7053 0.3057 0.2913 Depolar (U) -- 0.8272 0.4682 0.4512 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 -0.04 -0.05 -0.03 2 6 0.00 0.00 0.00 -0.09 0.02 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.37 0.44 -0.51 -0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.35 0.18 -0.36 -0.01 -0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.55 0.73 0.40 9 1 0.00 0.00 0.00 0.98 -0.20 0.04 0.01 -0.01 0.00 10 1 0.05 -0.08 -0.19 0.00 0.00 0.01 0.00 0.00 0.01 11 1 -0.10 -0.06 -0.23 0.00 0.00 -0.01 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 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 70.05310 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 218.71955 229.90922 420.64335 X -0.10431 0.99449 0.01006 Y 0.99438 0.10411 0.01903 Z -0.01788 -0.01198 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.39600 0.37673 0.20591 Rotational constants (GHZ): 8.25139 7.84980 4.29043 Zero-point vibrational energy 249009.6 (Joules/Mol) 59.51471 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 266.59 736.52 784.22 1067.32 1230.36 (Kelvin) 1267.05 1348.65 1369.49 1405.31 1471.25 1612.89 1625.95 1747.55 1804.40 1891.27 1933.66 1950.98 2095.95 2195.22 2232.95 2457.00 4341.13 4379.33 4459.36 4473.81 4602.31 5147.33 Zero-point correction= 0.094843 (Hartree/Particle) Thermal correction to Energy= 0.099171 Thermal correction to Enthalpy= 0.100116 Thermal correction to Gibbs Free Energy= 0.067821 Sum of electronic and zero-point Energies= -227.316262 Sum of electronic and thermal Energies= -227.311933 Sum of electronic and thermal Enthalpies= -227.310989 Sum of electronic and thermal Free Energies= -227.343284 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.231 15.210 67.971 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.657 Rotational 0.889 2.981 24.562 Vibrational 60.454 9.248 4.751 Vibration 1 0.631 1.860 2.274 Vibration 2 0.867 1.224 0.629 Vibration 3 0.900 1.151 0.555 Q Log10(Q) Ln(Q) Total Bot 0.637891D-31 -31.195254 -71.829726 Total V=0 0.268710D+13 12.429284 28.619484 Vib (Bot) 0.531649D-43 -43.274375 -99.642931 Vib (Bot) 1 0.108196D+01 0.034213 0.078778 Vib (Bot) 2 0.317649D+00 -0.498053 -1.146810 Vib (Bot) 3 0.289283D+00 -0.538677 -1.240350 Vib (V=0) 0.223956D+01 0.350162 0.806279 Vib (V=0) 1 0.169191D+01 0.228377 0.525857 Vib (V=0) 2 0.109237D+01 0.038369 0.088348 Vib (V=0) 3 0.107765D+01 0.032479 0.074787 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230460D+08 7.362596 16.953004 Rotational 0.520625D+05 4.716525 10.860201 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000026896 -0.000009036 0.000073700 2 6 -0.000036138 0.000023513 -0.000068358 3 7 -0.000036629 -0.000015536 0.000058072 4 6 0.000026902 -0.000010888 0.000047699 5 6 0.000120233 0.000055521 -0.000103897 6 1 0.000006686 -0.000003180 -0.000004478 7 1 0.000025639 -0.000012674 -0.000018452 8 1 -0.000049337 -0.000015533 -0.000010278 9 1 -0.000038395 -0.000006860 0.000040564 10 1 0.000007404 0.000005914 0.000034691 11 1 0.000000531 -0.000011241 -0.000049263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120233 RMS 0.000042712 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000027( 1) -0.000009( 12) 0.000074( 23) 2 C -0.000036( 2) 0.000024( 13) -0.000068( 24) 3 N -0.000037( 3) -0.000016( 14) 0.000058( 25) 4 C 0.000027( 4) -0.000011( 15) 0.000048( 26) 5 C 0.000120( 5) 0.000056( 16) -0.000104( 27) 6 H 0.000007( 6) -0.000003( 17) -0.000004( 28) 7 H 0.000026( 7) -0.000013( 18) -0.000018( 29) 8 H -0.000049( 8) -0.000016( 19) -0.000010( 30) 9 H -0.000038( 9) -0.000007( 20) 0.000041( 31) 10 H 0.000007( 10) 0.000006( 21) 0.000035( 32) 11 H 0.000001( 11) -0.000011( 22) -0.000049( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000120233 RMS 0.000042712 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 --- 0.00281 0.01923 0.02273 0.03492 0.05491 Eigenvalues --- 0.05562 0.06556 0.07659 0.08389 0.10246 Eigenvalues --- 0.10434 0.15089 0.18204 0.18771 0.20717 Eigenvalues --- 0.23244 0.27485 0.38372 0.48935 0.53172 Eigenvalues --- 0.69022 0.78453 0.80997 0.87356 0.94293 Eigenvalues --- 1.12244 1.46372 Angle between quadratic step and forces= 72.25 degrees. Linear search not attempted -- first point. TrRot= -0.000054 0.000034 0.000017 0.000010 -0.000018 0.000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.77574 -0.00003 0.00000 -0.00026 -0.00030 -1.77604 Y1 0.38744 -0.00001 0.00000 -0.00067 -0.00067 0.38676 Z1 -1.31638 0.00007 0.00000 0.00003 0.00001 -1.31637 X2 -1.80229 -0.00004 0.00000 -0.00021 -0.00029 -1.80258 Y2 0.02029 0.00002 0.00000 0.00022 0.00022 0.02051 Z2 1.28899 -0.00007 0.00000 -0.00001 -0.00003 1.28896 X3 0.32196 -0.00004 0.00000 -0.00021 -0.00030 0.32166 Y3 -0.15922 -0.00002 0.00000 0.00056 0.00060 -0.15861 Z3 2.42566 0.00006 0.00000 0.00020 0.00022 2.42588 X4 2.25869 0.00003 0.00000 0.00010 0.00003 2.25873 Y4 0.05397 -0.00001 0.00000 -0.00026 -0.00018 0.05379 Z4 0.42282 0.00005 0.00000 0.00015 0.00020 0.42302 X5 0.82242 0.00012 0.00000 0.00031 0.00029 0.82272 Y5 -0.20076 0.00006 0.00000 0.00045 0.00050 -0.20026 Z5 -2.12693 -0.00010 0.00000 -0.00023 -0.00020 -2.12713 X6 1.47878 0.00001 0.00000 -0.00007 -0.00008 1.47870 Y6 1.12481 0.00000 0.00000 0.00104 0.00111 1.12591 Z6 -3.57105 0.00000 0.00000 0.00017 0.00022 -3.57083 X7 3.72200 0.00003 0.00000 -0.00043 -0.00047 3.72153 Y7 -1.38671 -0.00001 0.00000 -0.00095 -0.00084 -1.38755 Z7 0.66948 -0.00002 0.00000 -0.00011 -0.00003 0.66945 X8 -3.22231 -0.00005 0.00000 -0.00039 -0.00039 -3.22270 Y8 -0.35091 -0.00002 0.00000 -0.00099 -0.00102 -0.35193 Z8 -2.33097 -0.00001 0.00000 0.00026 0.00022 -2.33075 X9 -3.60993 -0.00004 0.00000 -0.00020 -0.00029 -3.61022 Y9 -0.00581 -0.00001 0.00000 0.00026 0.00023 -0.00558 Z9 2.26991 0.00004 0.00000 0.00032 0.00027 2.27019 X10 0.95719 0.00001 0.00000 0.00080 0.00084 0.95803 Y10 -2.12796 0.00001 0.00000 0.00066 0.00071 -2.12725 Z10 -2.89494 0.00003 0.00000 -0.00045 -0.00042 -2.89536 X11 3.17783 0.00000 0.00000 0.00106 0.00095 3.17878 Y11 1.90799 -0.00001 0.00000 -0.00074 -0.00064 1.90735 Z11 0.58336 -0.00005 0.00000 -0.00055 -0.00047 0.58289 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001107 0.001800 YES RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-1.099149D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 19 minutes 44.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 09:32:21 2010.