Entering Gaussian System, Link 0=g03 Input=d0003.gjf Output=d0003.log Initial command: l1.exe .\gxx.inp d0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1200. 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-Pyrazoline ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.99792 0.00037 -0.58056 N -1.00921 0.00009 0.77807 C 0.20474 -0.0001 1.20335 C 1.24227 -0.00017 0.09374 C 0.33884 -0.00008 -1.17389 H 0.41458 -0.00023 2.266 H 0.50415 0.88695 -1.8004 H 1.89439 -0.88121 0.13983 H -1.87654 -0.00002 -1.06692 H 0.50368 -0.88735 -1.80019 H 1.89455 0.88075 0.13983 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 -0.997922 0.000370 -0.580555 2 7 0 -1.009209 0.000089 0.778074 3 6 0 0.204743 -0.000102 1.203350 4 6 0 1.242266 -0.000168 0.093740 5 6 0 0.338842 -0.000081 -1.173886 6 1 0 0.414582 -0.000226 2.265999 7 1 0 0.504146 0.886951 -1.800396 8 1 0 1.894389 -0.881209 0.139827 9 1 0 -1.876545 -0.000024 -1.066923 10 1 0 0.503683 -0.887346 -1.800190 11 1 0 1.894552 0.880750 0.139829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.358676 0.000000 3 C 2.151446 1.286289 0.000000 4 C 2.339469 2.353179 1.519108 0.000000 5 C 1.462525 2.372211 2.381015 1.556615 0.000000 6 H 3.177741 2.059394 1.083169 2.324601 3.440719 7 H 2.128437 3.118537 3.146267 2.218006 1.098483 8 H 3.108310 3.100794 2.182278 1.097097 2.218549 9 H 1.004257 2.038697 3.079919 3.327780 2.217967 10 H 2.128465 3.118305 3.146080 2.218009 1.098485 11 H 3.108122 3.100765 2.182299 1.097095 2.218546 6 7 8 9 10 6 H 0.000000 7 H 4.163013 0.000000 8 H 2.736160 2.970460 0.000000 9 H 4.044457 2.644313 4.056190 0.000000 10 H 4.162790 1.774296 2.387000 2.643956 0.000000 11 H 2.736243 2.386994 1.761959 4.056252 2.970582 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 0.589043 -0.992935 -0.000184 2 7 0 -0.769441 -1.015806 0.000046 3 6 0 -1.205052 0.194475 0.000021 4 6 0 -0.104329 1.241422 -0.000038 5 6 0 1.170954 0.348838 0.000071 6 1 0 -2.269452 0.395247 0.000070 7 1 0 1.796068 0.519333 -0.886963 8 1 0 -0.156010 1.893272 0.880894 9 1 0 1.082885 -1.867379 0.000373 10 1 0 1.795795 0.519158 0.887334 11 1 0 -0.155942 1.893147 -0.881065 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2043514 7.8150991 4.2127436 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 1.113129198454 -1.876375844788 -0.000348056349 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 1.113129198454 -1.876375844788 -0.000348056349 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 1.113129198454 -1.876375844788 -0.000348056349 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 1.113129198454 -1.876375844788 -0.000348056349 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 -1.454032000282 -1.919595481089 0.000086361441 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N2 Shell 6 SP 3 bf 17 - 20 -1.454032000282 -1.919595481089 0.000086361441 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N2 Shell 7 SP 1 bf 21 - 24 -1.454032000282 -1.919595481089 0.000086361441 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 -1.454032000282 -1.919595481089 0.000086361441 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.277218274923 0.367505185892 0.000040574598 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.277218274923 0.367505185892 0.000040574598 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.277218274923 0.367505185892 0.000040574598 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.277218274923 0.367505185892 0.000040574598 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.197152454361 2.345947183398 -0.000072352992 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 -0.197152454361 2.345947183398 -0.000072352992 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 -0.197152454361 2.345947183398 -0.000072352992 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.197152454361 2.345947183398 -0.000072352992 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.212783026435 0.659208953596 0.000134673367 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 2.212783026435 0.659208953596 0.000134673367 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 2.212783026435 0.659208953596 0.000134673367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.212783026435 0.659208953596 0.000134673367 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -4.288642339917 0.746907740100 0.000131753068 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 -4.288642339917 0.746907740100 0.000131753068 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 3.394076234144 0.981398075590 -1.676116615361 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 3.394076234144 0.981398075590 -1.676116615361 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.294815544734 3.577765122628 1.664649194194 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 -0.294815544734 3.577765122628 1.664649194194 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 2.046355165366 -3.528835807748 0.000704125894 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 2.046355165366 -3.528835807748 0.000704125894 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.393560032303 0.981066807661 1.676817634419 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 3.393560032303 0.981066807661 1.676817634419 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -0.294687717271 3.577529405593 -1.664971597697 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 -0.294687717271 3.577529405593 -1.664971597697 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 175.7735003554 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) = -227.378112419 A.U. after 14 cycles Convg = 0.4654D-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. 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. 18 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 186 with in-core refinement. Isotropic polarizability for W= 0.000000 41.52 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 -- -14.35116 -14.34970 -10.22170 -10.19448 -10.19334 Alpha occ. eigenvalues -- -1.00107 -0.79738 -0.76386 -0.61915 -0.57438 Alpha occ. eigenvalues -- -0.51519 -0.47440 -0.43678 -0.39859 -0.37805 Alpha occ. eigenvalues -- -0.36397 -0.35121 -0.27300 -0.18698 Alpha virt. eigenvalues -- 0.02720 0.09168 0.11479 0.13456 0.15600 Alpha virt. eigenvalues -- 0.16084 0.18073 0.19383 0.22075 0.26713 Alpha virt. eigenvalues -- 0.33249 0.40992 0.53133 0.54850 0.55878 Alpha virt. eigenvalues -- 0.58403 0.62292 0.62742 0.65006 0.70782 Alpha virt. eigenvalues -- 0.71620 0.74203 0.76585 0.81424 0.83838 Alpha virt. eigenvalues -- 0.84988 0.85787 0.88648 0.90747 0.91144 Alpha virt. eigenvalues -- 0.91519 0.94720 0.96158 1.06369 1.20671 Alpha virt. eigenvalues -- 1.38108 1.39003 1.43230 1.47384 1.49894 Alpha virt. eigenvalues -- 1.64870 1.69512 1.76949 1.84107 1.89450 Alpha virt. eigenvalues -- 1.91852 1.98397 1.99017 2.06609 2.09401 Alpha virt. eigenvalues -- 2.21437 2.21556 2.28405 2.41187 2.44387 Alpha virt. eigenvalues -- 2.45056 2.54462 2.58768 2.64139 2.65797 Alpha virt. eigenvalues -- 2.69401 2.94510 2.97719 3.74836 3.98795 Alpha virt. eigenvalues -- 4.11732 4.28556 4.50804 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.35116 -14.34970 -10.22170 -10.19448 -10.19334 1 1 N 1S 0.07212 0.99003 -0.00017 0.00002 -0.00004 2 2S 0.00280 0.03466 -0.00024 0.00001 -0.00016 3 2PX -0.00022 -0.00022 -0.00008 -0.00005 -0.00006 4 2PY 0.00000 -0.00005 -0.00014 -0.00001 -0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00034 0.00411 0.00390 -0.00070 0.00088 7 3PX 0.00031 0.00025 0.00096 -0.00032 -0.00012 8 3PY 0.00002 -0.00010 0.00099 -0.00049 0.00104 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00091 -0.00832 -0.00035 0.00010 0.00004 11 4YY -0.00054 -0.00837 -0.00062 0.00009 -0.00008 12 4ZZ -0.00058 -0.00831 -0.00016 0.00000 -0.00007 13 4XY 0.00004 -0.00007 -0.00020 -0.00007 -0.00003 14 4XZ 0.00000 0.00000 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-0.00988 -0.00003 85 2S 0.00000 -0.00007 -0.00988 -0.03242 -0.00153 86 11 H 1S 0.00000 0.00001 -0.00003 -0.00153 -0.00051 87 2S 0.00004 0.00091 -0.00148 -0.00712 -0.00790 81 82 83 84 85 81 2S 0.14524 82 9 H 1S 0.00000 0.20678 83 2S -0.00012 0.06565 0.06135 84 10 H 1S -0.00148 0.00000 0.00004 0.21758 85 2S -0.00712 0.00007 0.00048 0.11403 0.15949 86 11 H 1S -0.00790 0.00000 0.00000 0.00000 0.00040 87 2S -0.02412 0.00000 -0.00013 0.00039 0.00403 86 87 86 11 H 1S 0.21377 87 2S 0.10872 0.14524 Gross orbital populations: 1 1 1 N 1S 1.99148 2 2S 0.76499 3 2PX 0.72111 4 2PY 0.78099 5 2PZ 1.05240 6 3S 0.75368 7 3PX 0.28174 8 3PY 0.34468 9 3PZ 0.72334 10 4XX 0.01373 11 4YY 0.01993 12 4ZZ -0.02522 13 4XY 0.01890 14 4XZ 0.00691 15 4YZ 0.00234 16 2 N 1S 1.99235 17 2S 0.83163 18 2PX 0.73600 19 2PY 0.96465 20 2PZ 0.65809 21 3S 0.91771 22 3PX 0.22277 23 3PY 0.42860 24 3PZ 0.43761 25 4XX 0.00536 26 4YY -0.00772 27 4ZZ -0.01810 28 4XY 0.00889 29 4XZ 0.01296 30 4YZ 0.01072 31 3 C 1S 1.99162 32 2S 0.70802 33 2PX 0.74181 34 2PY 0.70136 35 2PZ 0.62422 36 3S 0.45096 37 3PX 0.16783 38 3PY 0.12578 39 3PZ 0.43222 40 4XX 0.01824 41 4YY 0.00447 42 4ZZ -0.02517 43 4XY 0.01588 44 4XZ 0.00218 45 4YZ 0.00920 46 4 C 1S 1.99210 47 2S 0.68218 48 2PX 0.66583 49 2PY 0.72146 50 2PZ 0.72345 51 3S 0.61683 52 3PX 0.25792 53 3PY 0.31954 54 3PZ 0.34706 55 4XX -0.00758 56 4YY 0.00169 57 4ZZ 0.00584 58 4XY 0.00956 59 4XZ 0.00321 60 4YZ 0.01374 61 5 C 1S 1.99199 62 2S 0.68957 63 2PX 0.71830 64 2PY 0.61936 65 2PZ 0.74013 66 3S 0.53011 67 3PX 0.26523 68 3PY 0.18376 69 3PZ 0.32306 70 4XX 0.00143 71 4YY -0.00097 72 4ZZ 0.00518 73 4XY 0.01095 74 4XZ 0.01517 75 4YZ 0.00881 76 6 H 1S 0.52955 77 2S 0.33101 78 7 H 1S 0.53356 79 2S 0.31960 80 8 H 1S 0.52728 81 2S 0.31480 82 9 H 1S 0.50883 83 2S 0.16408 84 10 H 1S 0.53356 85 2S 0.31962 86 11 H 1S 0.52728 87 2S 0.31479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.856260 0.272226 -0.129589 -0.065814 0.260476 0.006802 2 N 0.272226 6.541394 0.575953 -0.052617 -0.063774 -0.045516 3 C -0.129589 0.575953 4.891589 0.358605 -0.060222 0.380291 4 C -0.065814 -0.052617 0.358605 5.114983 0.375162 -0.055735 5 C 0.260476 -0.063774 -0.060222 0.375162 4.936139 0.003699 6 H 0.006802 -0.045516 0.380291 -0.055735 0.003699 0.569495 7 H -0.046248 0.002992 0.003950 -0.029459 0.374485 -0.000073 8 H 0.004192 0.001255 -0.031148 0.365969 -0.029704 0.000962 9 H 0.334758 -0.034648 0.006377 0.005248 -0.038937 -0.000251 10 H -0.046258 0.002992 0.003953 -0.029465 0.374472 -0.000074 11 H 0.004190 0.001255 -0.031144 0.365954 -0.029700 0.000963 7 8 9 10 11 1 N -0.046248 0.004192 0.334758 -0.046258 0.004190 2 N 0.002992 0.001255 -0.034648 0.002992 0.001255 3 C 0.003950 -0.031148 0.006377 0.003953 -0.031144 4 C -0.029459 0.365969 0.005248 -0.029465 0.365954 5 C 0.374485 -0.029704 -0.038937 0.374472 -0.029700 6 H -0.000073 0.000962 -0.000251 -0.000074 0.000963 7 H 0.605066 0.004819 0.000598 -0.052817 -0.010157 8 H 0.004819 0.576454 -0.000132 -0.010160 -0.040429 9 H 0.000598 -0.000132 0.399439 0.000587 -0.000132 10 H -0.052817 -0.010160 0.000587 0.605124 0.004821 11 H -0.010157 -0.040429 -0.000132 0.004821 0.576453 Mulliken atomic charges: 1 1 N -0.450995 2 N -0.201513 3 C 0.031386 4 C -0.352831 5 C -0.102096 6 H 0.139437 7 H 0.146845 8 H 0.157923 9 H 0.327093 10 H 0.146824 11 H 0.157927 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.123902 2 N -0.201513 3 C 0.170823 4 C -0.036981 5 C 0.191574 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 -0.480685 2 N 0.060071 3 C 0.000416 4 C 0.053078 5 C 0.295191 6 H 0.025136 7 H -0.060878 8 H -0.020678 9 H 0.209946 10 H -0.060913 11 H -0.020684 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.270739 2 N 0.060071 3 C 0.025552 4 C 0.011716 5 C 0.173400 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): = 334.1962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6589 Y= 1.2536 Z= 0.0011 Tot= 2.0793 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2750 YY= -29.1143 ZZ= -30.8853 XY= -3.7328 XZ= 0.0012 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1499 YY= 0.3105 ZZ= -1.4604 XY= -3.7328 XZ= 0.0012 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5711 YYY= -5.9907 ZZZ= 0.0008 XYY= 7.2215 XXY= -0.4559 XXZ= 0.0008 XZZ= 1.5482 YZZ= 0.9203 YYZ= 0.0032 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.0445 YYYY= -182.1625 ZZZZ= -43.1037 XXXY= -8.8821 XXXZ= -0.0005 YYYX= -16.8912 YYYZ= -0.0058 ZZZX= 0.0012 ZZZY= -0.0020 XXYY= -64.8000 XXZZ= -41.5223 YYZZ= -38.7356 XXYZ= -0.0024 YYXZ= 0.0035 ZZXY= 0.0559 N-N= 1.757735003554D+02 E-N=-8.798211864757D+02 KE= 2.252071728706D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.35116 21.96326 2 (A)--O -14.34970 21.95750 3 (A)--O -10.22170 15.88605 4 (A)--O -10.19448 15.88403 5 (A)--O -10.19334 15.87949 6 (A)--O -1.00107 1.91106 7 (A)--O -0.79738 1.93970 8 (A)--O -0.76386 1.52058 9 (A)--O -0.61915 1.49007 10 (A)--O -0.57438 1.52555 11 (A)--O -0.51519 1.34331 12 (A)--O -0.47440 0.95277 13 (A)--O -0.43678 1.56383 14 (A)--O -0.39859 1.43330 15 (A)--O -0.37805 1.09089 16 (A)--O -0.36397 1.31948 17 (A)--O -0.35121 1.38640 18 (A)--O -0.27300 1.91494 19 (A)--O -0.18698 1.64137 20 (A)--V 0.02720 1.70624 21 (A)--V 0.09168 1.00650 22 (A)--V 0.11479 1.20888 23 (A)--V 0.13456 0.98087 24 (A)--V 0.15600 1.24344 25 (A)--V 0.16084 1.18654 26 (A)--V 0.18073 1.65199 27 (A)--V 0.19383 1.63533 28 (A)--V 0.22075 1.04269 29 (A)--V 0.26713 1.83171 30 (A)--V 0.33249 1.81373 31 (A)--V 0.40992 2.30344 32 (A)--V 0.53133 2.22116 33 (A)--V 0.54850 1.94761 34 (A)--V 0.55878 1.84513 35 (A)--V 0.58403 1.91614 36 (A)--V 0.62292 2.52133 37 (A)--V 0.62742 1.93057 38 (A)--V 0.65006 2.47208 39 (A)--V 0.70782 2.70231 40 (A)--V 0.71620 2.40526 41 (A)--V 0.74203 2.60500 42 (A)--V 0.76585 2.22497 43 (A)--V 0.81424 2.70521 44 (A)--V 0.83838 2.62972 45 (A)--V 0.84988 2.67330 46 (A)--V 0.85787 2.55487 47 (A)--V 0.88648 2.47563 48 (A)--V 0.90747 2.53098 49 (A)--V 0.91144 2.04227 50 (A)--V 0.91519 2.76998 51 (A)--V 0.94720 2.64442 52 (A)--V 0.96158 2.74643 53 (A)--V 1.06369 2.21132 54 (A)--V 1.20671 2.16531 55 (A)--V 1.38108 2.54088 56 (A)--V 1.39003 2.51156 57 (A)--V 1.43230 2.44687 58 (A)--V 1.47384 2.62933 59 (A)--V 1.49894 2.69659 60 (A)--V 1.64870 2.64563 61 (A)--V 1.69512 2.92124 62 (A)--V 1.76949 3.25594 63 (A)--V 1.84107 3.01047 64 (A)--V 1.89450 3.31409 65 (A)--V 1.91852 3.38361 66 (A)--V 1.98397 3.48715 67 (A)--V 1.99017 3.27165 68 (A)--V 2.06609 3.51195 69 (A)--V 2.09401 3.30982 70 (A)--V 2.21437 3.81171 71 (A)--V 2.21556 3.49564 72 (A)--V 2.28405 3.97563 73 (A)--V 2.41187 3.62483 74 (A)--V 2.44387 4.05045 75 (A)--V 2.45056 3.84670 76 (A)--V 2.54462 3.79755 77 (A)--V 2.58768 4.41827 78 (A)--V 2.64139 4.21199 79 (A)--V 2.65797 4.38090 80 (A)--V 2.69401 4.14046 81 (A)--V 2.94510 4.54813 82 (A)--V 2.97719 4.88259 83 (A)--V 3.74836 9.90258 84 (A)--V 3.98795 10.17199 85 (A)--V 4.11732 10.11495 86 (A)--V 4.28556 10.10776 87 (A)--V 4.50804 10.49509 Total kinetic energy from orbitals= 2.252071728706D+02 Exact polarizability: 49.383 -4.824 46.540 0.000 -0.001 28.649 Approx polarizability: 71.329 -12.936 74.216 -0.002 0.000 40.866 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000009510 0.000029739 -0.000086870 2 7 0.000032435 -0.000001308 0.000157501 3 6 -0.000097885 -0.000007131 -0.000138908 4 6 0.000009254 -0.000003093 0.000065396 5 6 0.000067046 -0.000003551 -0.000009643 6 1 0.000052630 -0.000000016 -0.000007811 7 1 -0.000010874 -0.000030622 0.000015871 8 1 -0.000007810 0.000010426 0.000008846 9 1 -0.000036745 -0.000013882 -0.000028897 10 1 -0.000008017 0.000026105 0.000015367 11 1 -0.000009543 -0.000006668 0.000009148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157501 RMS 0.000049313 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000010( 1) 0.000030( 12) -0.000087( 23) 2 N 0.000032( 2) -0.000001( 13) 0.000158( 24) 3 C -0.000098( 3) -0.000007( 14) -0.000139( 25) 4 C 0.000009( 4) -0.000003( 15) 0.000065( 26) 5 C 0.000067( 5) -0.000004( 16) -0.000010( 27) 6 H 0.000053( 6) 0.000000( 17) -0.000008( 28) 7 H -0.000011( 7) -0.000031( 18) 0.000016( 29) 8 H -0.000008( 8) 0.000010( 19) 0.000009( 30) 9 H -0.000037( 9) -0.000014( 20) -0.000029( 31) 10 H -0.000008( 10) 0.000026( 21) 0.000015( 32) 11 H -0.000010( 11) -0.000007( 22) 0.000009( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000157501 RMS 0.000049313 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 175.7735003554 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 175.7735003554 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) = -227.376967186 A.U. after 10 cycles Convg = 0.4454D-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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 41.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.35011 -14.34962 -10.22416 -10.19462 -10.19192 Alpha occ. eigenvalues -- -1.00077 -0.79743 -0.76442 -0.62003 -0.57352 Alpha occ. eigenvalues -- -0.51622 -0.47571 -0.43564 -0.39873 -0.37902 Alpha occ. eigenvalues -- -0.36454 -0.35100 -0.27156 -0.18692 Alpha virt. eigenvalues -- 0.02845 0.08935 0.11238 0.13259 0.15407 Alpha virt. eigenvalues -- 0.16430 0.18082 0.19381 0.21860 0.26750 Alpha virt. eigenvalues -- 0.33244 0.41105 0.52940 0.54854 0.55710 Alpha virt. eigenvalues -- 0.58381 0.62375 0.62851 0.65022 0.70915 Alpha virt. eigenvalues -- 0.71636 0.74163 0.76622 0.81386 0.83687 Alpha virt. eigenvalues -- 0.85076 0.85758 0.88840 0.90769 0.91063 Alpha virt. eigenvalues -- 0.91443 0.94745 0.95975 1.06338 1.20674 Alpha virt. eigenvalues -- 1.38241 1.38946 1.43293 1.47421 1.50036 Alpha virt. eigenvalues -- 1.64750 1.69455 1.76946 1.84082 1.89468 Alpha virt. eigenvalues -- 1.91847 1.98312 1.98946 2.06566 2.09354 Alpha virt. eigenvalues -- 2.21458 2.21485 2.28430 2.41260 2.44354 Alpha virt. eigenvalues -- 2.44952 2.54553 2.58798 2.64197 2.65766 Alpha virt. eigenvalues -- 2.69355 2.94592 2.97785 3.74869 3.98837 Alpha virt. eigenvalues -- 4.11771 4.28524 4.50722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.861907 0.268219 -0.127929 -0.067369 0.260522 0.006723 2 N 0.268219 6.539848 0.576880 -0.051866 -0.063292 -0.044531 3 C -0.127929 0.576880 4.885988 0.358149 -0.061840 0.381811 4 C -0.067369 -0.051866 0.358149 5.115928 0.375581 -0.055088 5 C 0.260522 -0.063292 -0.061840 0.375581 4.941500 0.003642 6 H 0.006723 -0.044531 0.381811 -0.055088 0.003642 0.555958 7 H -0.046666 0.002984 0.004033 -0.029206 0.372333 -0.000071 8 H 0.004235 0.001195 -0.030680 0.365735 -0.029934 0.000947 9 H 0.334752 -0.034740 0.006437 0.005274 -0.039903 -0.000249 10 H -0.046676 0.002984 0.004036 -0.029211 0.372319 -0.000071 11 H 0.004233 0.001195 -0.030676 0.365719 -0.029930 0.000948 7 8 9 10 11 1 N -0.046666 0.004235 0.334752 -0.046676 0.004233 2 N 0.002984 0.001195 -0.034740 0.002984 0.001195 3 C 0.004033 -0.030680 0.006437 0.004036 -0.030676 4 C -0.029206 0.365735 0.005274 -0.029211 0.365719 5 C 0.372333 -0.029934 -0.039903 0.372319 -0.029930 6 H -0.000071 0.000947 -0.000249 -0.000071 0.000948 7 H 0.616032 0.004907 0.000657 -0.054940 -0.010326 8 H 0.004907 0.575537 -0.000132 -0.010329 -0.040356 9 H 0.000657 -0.000132 0.403952 0.000646 -0.000133 10 H -0.054940 -0.010329 0.000646 0.616088 0.004909 11 H -0.010326 -0.040356 -0.000133 0.004909 0.575537 Mulliken atomic charges: 1 1 N -0.451950 2 N -0.198878 3 C 0.033791 4 C -0.353647 5 C -0.100999 6 H 0.149982 7 H 0.140263 8 H 0.158875 9 H 0.323440 10 H 0.140244 11 H 0.158879 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.128510 2 N -0.198878 3 C 0.183773 4 C -0.035892 5 C 0.179508 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 -0.478971 2 N 0.058269 3 C 0.005450 4 C 0.052647 5 C 0.299227 6 H 0.034027 7 H -0.068399 8 H -0.019647 9 H 0.205485 10 H -0.068432 11 H -0.019654 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.273486 2 N 0.058269 3 C 0.039477 4 C 0.013346 5 C 0.162395 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): = 334.2104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4220 Y= 1.2766 Z= 0.0011 Tot= 1.9109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2539 YY= -29.1314 ZZ= -30.9084 XY= -3.7752 XZ= 0.0012 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1773 YY= 0.2998 ZZ= -1.4771 XY= -3.7752 XZ= 0.0012 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6072 YYY= -5.8794 ZZZ= 0.0007 XYY= 6.9465 XXY= -0.4427 XXZ= 0.0008 XZZ= 1.3567 YZZ= 0.9244 YYZ= 0.0032 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -187.6042 YYYY= -182.2336 ZZZZ= -43.1902 XXXY= -9.2090 XXXZ= -0.0005 YYYX= -16.9009 YYYZ= -0.0057 ZZZX= 0.0011 ZZZY= -0.0020 XXYY= -64.8594 XXZZ= -41.6678 YYZZ= -38.7422 XXYZ= -0.0024 YYXZ= 0.0035 ZZXY= -0.0159 N-N= 1.757735003554D+02 E-N=-8.798176180237D+02 KE= 2.252090662883D+02 Exact polarizability: 49.265 -4.730 46.581 0.000 -0.001 28.708 Approx polarizability: 70.961 -12.668 74.277 -0.002 0.000 40.942 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001664792 0.000425911 -0.000030742 2 7 -0.001411939 0.000730540 0.000001538 3 6 -0.000086820 -0.000927850 0.000007192 4 6 0.000176399 0.000009896 0.000003124 5 6 -0.000428331 -0.000513618 0.000003684 6 1 0.000150879 0.000099017 0.000000002 7 1 0.000181421 0.000150509 -0.000235690 8 1 -0.000115011 -0.000077712 -0.000037593 9 1 -0.000197965 0.000029301 0.000014319 10 1 0.000181848 0.000153437 0.000240335 11 1 -0.000115274 -0.000079431 0.000033830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001664792 RMS 0.000466056 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 175.7735003554 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 175.7735003554 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) = -227.379433997 A.U. after 10 cycles Convg = 0.4502D-08 -V/T = 2.0097 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 41.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.35268 -14.34936 -10.21926 -10.19482 -10.19431 Alpha occ. eigenvalues -- -1.00141 -0.79737 -0.76332 -0.61831 -0.57529 Alpha occ. eigenvalues -- -0.51420 -0.47315 -0.43795 -0.39845 -0.37710 Alpha occ. eigenvalues -- -0.36335 -0.35141 -0.27445 -0.18704 Alpha virt. eigenvalues -- 0.02593 0.09378 0.11699 0.13639 0.15643 Alpha virt. eigenvalues -- 0.15852 0.18089 0.19421 0.22304 0.26676 Alpha virt. eigenvalues -- 0.33256 0.40880 0.53316 0.54836 0.56042 Alpha virt. eigenvalues -- 0.58426 0.62198 0.62640 0.65007 0.70633 Alpha virt. eigenvalues -- 0.71616 0.74238 0.76545 0.81435 0.83995 Alpha virt. eigenvalues -- 0.84885 0.85835 0.88437 0.90680 0.91227 Alpha virt. eigenvalues -- 0.91654 0.94709 0.96345 1.06401 1.20668 Alpha virt. eigenvalues -- 1.37975 1.39057 1.43167 1.47344 1.49752 Alpha virt. eigenvalues -- 1.64989 1.69566 1.76948 1.84128 1.89430 Alpha virt. eigenvalues -- 1.91857 1.98479 1.99084 2.06651 2.09447 Alpha virt. eigenvalues -- 2.21415 2.21625 2.28379 2.41110 2.44420 Alpha virt. eigenvalues -- 2.45160 2.54371 2.58737 2.64078 2.65829 Alpha virt. eigenvalues -- 2.69447 2.94426 2.97652 3.74800 3.98751 Alpha virt. eigenvalues -- 4.11689 4.28588 4.50887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.850810 0.276068 -0.131188 -0.064269 0.260273 0.006883 2 N 0.276068 6.543196 0.574936 -0.053369 -0.064214 -0.046534 3 C -0.131188 0.574936 4.897486 0.358959 -0.058613 0.378532 4 C -0.064269 -0.053369 0.358959 5.114323 0.374536 -0.056387 5 C 0.260273 -0.064214 -0.058613 0.374536 4.931432 0.003755 6 H 0.006883 -0.046534 0.378532 -0.056387 0.003755 0.583448 7 H -0.045827 0.003000 0.003868 -0.029699 0.376489 -0.000076 8 H 0.004150 0.001315 -0.031615 0.366195 -0.029472 0.000978 9 H 0.334728 -0.034553 0.006318 0.005225 -0.037994 -0.000253 10 H -0.045836 0.003000 0.003872 -0.029705 0.376476 -0.000076 11 H 0.004148 0.001315 -0.031612 0.366181 -0.029469 0.000979 7 8 9 10 11 1 N -0.045827 0.004150 0.334728 -0.045836 0.004148 2 N 0.003000 0.001315 -0.034553 0.003000 0.001315 3 C 0.003868 -0.031615 0.006318 0.003872 -0.031612 4 C -0.029699 0.366195 0.005225 -0.029705 0.366181 5 C 0.376489 -0.029472 -0.037994 0.376476 -0.029469 6 H -0.000076 0.000978 -0.000253 -0.000076 0.000979 7 H 0.594314 0.004733 0.000541 -0.050747 -0.009992 8 H 0.004733 0.577367 -0.000132 -0.009994 -0.040506 9 H 0.000541 -0.000132 0.394982 0.000531 -0.000132 10 H -0.050747 -0.009994 0.000531 0.594372 0.004735 11 H -0.009992 -0.040506 -0.000132 0.004735 0.577366 Mulliken atomic charges: 1 1 N -0.449940 2 N -0.204159 3 C 0.029058 4 C -0.351990 5 C -0.103198 6 H 0.128751 7 H 0.153396 8 H 0.156982 9 H 0.330739 10 H 0.153373 11 H 0.156987 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.119201 2 N -0.204159 3 C 0.157808 4 C -0.038020 5 C 0.203572 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 -0.482213 2 N 0.061780 3 C -0.004581 4 C 0.053444 5 C 0.291102 6 H 0.016145 7 H -0.053381 8 H -0.021652 9 H 0.214428 10 H -0.053416 11 H -0.021658 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.267785 2 N 0.061780 3 C 0.011565 4 C 0.010134 5 C 0.184306 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): = 334.1849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8964 Y= 1.2302 Z= 0.0011 Tot= 2.2604 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2996 YY= -29.0970 ZZ= -30.8627 XY= -3.6906 XZ= 0.0012 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1202 YY= 0.3228 ZZ= -1.4429 XY= -3.6906 XZ= 0.0012 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7534 YYY= -6.1024 ZZZ= 0.0008 XYY= 7.4965 XXY= -0.4711 XXZ= 0.0008 XZZ= 1.7393 YZZ= 0.9157 YYZ= 0.0032 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.5220 YYYY= -182.0916 ZZZZ= -43.0195 XXXY= -8.5534 XXXZ= -0.0005 YYYX= -16.8818 YYYZ= -0.0058 ZZZX= 0.0012 ZZZY= -0.0020 XXYY= -64.7439 XXZZ= -41.3813 YYZZ= -38.7291 XXYZ= -0.0025 YYXZ= 0.0035 ZZXY= 0.1270 N-N= 1.757735003554D+02 E-N=-8.798243568418D+02 KE= 2.252052840138D+02 Exact polarizability: 49.508 -4.916 46.499 0.000 -0.001 28.591 Approx polarizability: 71.722 -13.204 74.158 -0.003 0.000 40.793 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001499163 -0.000391644 -0.000028734 2 7 0.001099486 -0.000691717 0.000001054 3 6 0.000367653 0.000740835 0.000007113 4 6 -0.000312327 0.000018847 0.000003052 5 6 0.000441338 0.000638765 0.000003397 6 1 -0.000174550 0.000010367 0.000000011 7 1 -0.000192217 -0.000169328 0.000286733 8 1 0.000097175 0.000061443 0.000018298 9 1 0.000267432 -0.000110713 0.000013464 10 1 -0.000191688 -0.000166554 -0.000282340 11 1 0.000096862 0.000059699 -0.000022048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001499163 RMS 0.000423097 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 175.7735003554 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 175.7735003554 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) = -227.377263503 A.U. after 10 cycles Convg = 0.3474D-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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 41.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.35090 -14.34895 -10.22308 -10.19733 -10.19322 Alpha occ. eigenvalues -- -1.00066 -0.79704 -0.76541 -0.62043 -0.57419 Alpha occ. eigenvalues -- -0.51586 -0.47606 -0.43696 -0.39990 -0.38044 Alpha occ. eigenvalues -- -0.36550 -0.35100 -0.27221 -0.18674 Alpha virt. eigenvalues -- 0.02704 0.09122 0.11553 0.13161 0.15265 Alpha virt. eigenvalues -- 0.16083 0.17894 0.19274 0.21729 0.26679 Alpha virt. eigenvalues -- 0.33147 0.40968 0.52993 0.54736 0.55708 Alpha virt. eigenvalues -- 0.58115 0.62310 0.62641 0.64910 0.70888 Alpha virt. eigenvalues -- 0.71587 0.74282 0.76551 0.81447 0.83626 Alpha virt. eigenvalues -- 0.85029 0.85600 0.88716 0.90625 0.91025 Alpha virt. eigenvalues -- 0.91486 0.94488 0.96232 1.06424 1.20576 Alpha virt. eigenvalues -- 1.38146 1.38910 1.43306 1.47452 1.49920 Alpha virt. eigenvalues -- 1.64715 1.69409 1.76862 1.84033 1.89397 Alpha virt. eigenvalues -- 1.91771 1.98326 1.98874 2.06609 2.09289 Alpha virt. eigenvalues -- 2.21374 2.21452 2.28365 2.41243 2.44279 Alpha virt. eigenvalues -- 2.44866 2.54491 2.58768 2.64172 2.65717 Alpha virt. eigenvalues -- 2.69345 2.94550 2.97758 3.74934 3.98874 Alpha virt. eigenvalues -- 4.11595 4.28478 4.50606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.850421 0.273775 -0.127868 -0.067959 0.262340 0.006883 2 N 0.273775 6.530160 0.575473 -0.051462 -0.063092 -0.045178 3 C -0.127868 0.575473 4.894877 0.355444 -0.061971 0.380405 4 C -0.067959 -0.051462 0.355444 5.123509 0.376489 -0.057427 5 C 0.262340 -0.063092 -0.061971 0.376489 4.934190 0.003659 6 H 0.006883 -0.045178 0.380405 -0.057427 0.003659 0.572634 7 H -0.046131 0.002941 0.004055 -0.029652 0.373598 -0.000072 8 H 0.004302 0.001174 -0.031117 0.363917 -0.029614 0.001056 9 H 0.335309 -0.034042 0.006295 0.005177 -0.038912 -0.000247 10 H -0.046140 0.002941 0.004059 -0.029657 0.373584 -0.000072 11 H 0.004300 0.001174 -0.031113 0.363902 -0.029610 0.001057 7 8 9 10 11 1 N -0.046131 0.004302 0.335309 -0.046140 0.004300 2 N 0.002941 0.001174 -0.034042 0.002941 0.001174 3 C 0.004055 -0.031117 0.006295 0.004059 -0.031113 4 C -0.029652 0.363917 0.005177 -0.029657 0.363902 5 C 0.373598 -0.029614 -0.038912 0.373584 -0.029610 6 H -0.000072 0.001056 -0.000247 -0.000072 0.001057 7 H 0.608117 0.004949 0.000613 -0.053487 -0.010422 8 H 0.004949 0.586834 -0.000129 -0.010424 -0.042316 9 H 0.000613 -0.000129 0.391896 0.000602 -0.000129 10 H -0.053487 -0.010424 0.000602 0.608172 0.004951 11 H -0.010422 -0.042316 -0.000129 0.004951 0.586833 Mulliken atomic charges: 1 1 N -0.449232 2 N -0.193864 3 C 0.031461 4 C -0.352280 5 C -0.100660 6 H 0.137301 7 H 0.145492 8 H 0.151369 9 H 0.333568 10 H 0.145472 11 H 0.151374 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.115664 2 N -0.193864 3 C 0.168761 4 C -0.049536 5 C 0.190303 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 -0.481361 2 N 0.072163 3 C -0.006078 4 C 0.058185 5 C 0.295887 6 H 0.023810 7 H -0.062290 8 H -0.027851 9 H 0.217716 10 H -0.062324 11 H -0.027856 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.263645 2 N 0.072163 3 C 0.017733 4 C 0.002477 5 C 0.171272 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): = 334.2814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6819 Y= 1.0300 Z= 0.0011 Tot= 1.9723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2966 YY= -29.1648 ZZ= -30.9277 XY= -3.7316 XZ= 0.0012 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1664 YY= 0.2982 ZZ= -1.4646 XY= -3.7316 XZ= 0.0012 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6512 YYY= -6.9613 ZZZ= 0.0008 XYY= 7.2773 XXY= -0.7458 XXZ= 0.0008 XZZ= 1.5580 YZZ= 0.7362 YYZ= 0.0032 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.3164 YYYY= -182.6939 ZZZZ= -43.2503 XXXY= -8.8867 XXXZ= -0.0004 YYYX= -16.9641 YYYZ= -0.0059 ZZZX= 0.0012 ZZZY= -0.0020 XXYY= -64.7479 XXZZ= -41.5899 YYZZ= -38.9408 XXYZ= -0.0025 YYXZ= 0.0036 ZZXY= 0.0646 N-N= 1.757735003554D+02 E-N=-8.797955726627D+02 KE= 2.252056879259D+02 Exact polarizability: 49.475 -4.782 46.565 0.000 -0.001 28.731 Approx polarizability: 71.534 -12.878 74.305 -0.002 0.000 40.982 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000917583 0.000255512 -0.000028509 2 7 0.001244762 0.000659258 0.000000796 3 6 -0.000267727 -0.000208460 0.000007185 4 6 -0.000001092 -0.000075793 0.000003121 5 6 -0.000338400 -0.000395076 0.000003322 6 1 0.000000039 -0.000006275 0.000000008 7 1 0.000041147 -0.000056688 -0.000022999 8 1 0.000038732 0.000115819 0.000219650 9 1 0.000120059 -0.000348487 0.000013344 10 1 0.000041575 -0.000053842 0.000027509 11 1 0.000038488 0.000114032 -0.000223425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244762 RMS 0.000328362 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 175.7735003554 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 175.7735003554 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) = -227.379127530 A.U. after 10 cycles Convg = 0.3410D-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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 41.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.35145 -14.35047 -10.22033 -10.19351 -10.19162 Alpha occ. eigenvalues -- -1.00151 -0.79775 -0.76234 -0.61790 -0.57461 Alpha occ. eigenvalues -- -0.51453 -0.47278 -0.43664 -0.39726 -0.37567 Alpha occ. eigenvalues -- -0.36244 -0.35142 -0.27379 -0.18722 Alpha virt. eigenvalues -- 0.02733 0.09093 0.11491 0.13746 0.15939 Alpha virt. eigenvalues -- 0.16099 0.18251 0.19493 0.22427 0.26749 Alpha virt. eigenvalues -- 0.33351 0.41015 0.53271 0.54960 0.56042 Alpha virt. eigenvalues -- 0.58693 0.62254 0.62843 0.65122 0.70641 Alpha virt. eigenvalues -- 0.71687 0.74124 0.76619 0.81386 0.84028 Alpha virt. eigenvalues -- 0.84937 0.86004 0.88575 0.90867 0.91268 Alpha virt. eigenvalues -- 0.91524 0.94985 0.96093 1.06313 1.20767 Alpha virt. eigenvalues -- 1.38069 1.39094 1.43153 1.47314 1.49867 Alpha virt. eigenvalues -- 1.65025 1.69614 1.77033 1.84178 1.89501 Alpha virt. eigenvalues -- 1.91933 1.98467 1.99157 2.06609 2.09511 Alpha virt. eigenvalues -- 2.21499 2.21660 2.28444 2.41130 2.44495 Alpha virt. eigenvalues -- 2.45244 2.54433 2.58765 2.64106 2.65877 Alpha virt. eigenvalues -- 2.69457 2.94468 2.97680 3.74737 3.98714 Alpha virt. eigenvalues -- 4.11866 4.28634 4.51002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.862247 0.270620 -0.131246 -0.063693 0.258492 0.006722 2 N 0.270620 6.552910 0.576179 -0.053710 -0.064451 -0.045863 3 C -0.131246 0.576179 4.888705 0.361512 -0.058494 0.380182 4 C -0.063693 -0.053710 0.361512 5.107092 0.373724 -0.054080 5 C 0.258492 -0.064451 -0.058494 0.373724 4.938371 0.003740 6 H 0.006722 -0.045863 0.380182 -0.054080 0.003740 0.566383 7 H -0.046359 0.003043 0.003846 -0.029263 0.375345 -0.000075 8 H 0.004085 0.001334 -0.031174 0.367875 -0.029783 0.000871 9 H 0.334093 -0.035274 0.006466 0.005318 -0.038958 -0.000255 10 H -0.046369 0.003043 0.003849 -0.029269 0.375333 -0.000075 11 H 0.004083 0.001334 -0.031170 0.367860 -0.029779 0.000872 7 8 9 10 11 1 N -0.046359 0.004085 0.334093 -0.046369 0.004083 2 N 0.003043 0.001334 -0.035274 0.003043 0.001334 3 C 0.003846 -0.031174 0.006466 0.003849 -0.031170 4 C -0.029263 0.367875 0.005318 -0.029269 0.367860 5 C 0.375345 -0.029783 -0.038958 0.375333 -0.029779 6 H -0.000075 0.000871 -0.000255 -0.000075 0.000872 7 H 0.602033 0.004693 0.000583 -0.052155 -0.009900 8 H 0.004693 0.566291 -0.000135 -0.009902 -0.038596 9 H 0.000583 -0.000135 0.407186 0.000572 -0.000135 10 H -0.052155 -0.009902 0.000572 0.602092 0.004695 11 H -0.009900 -0.038596 -0.000135 0.004695 0.566292 Mulliken atomic charges: 1 1 N -0.452676 2 N -0.209164 3 C 0.031343 4 C -0.353366 5 C -0.103540 6 H 0.141577 7 H 0.148210 8 H 0.164442 9 H 0.320540 10 H 0.148188 11 H 0.164445 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.132136 2 N -0.209164 3 C 0.172921 4 C -0.024479 5 C 0.192858 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 -0.479884 2 N 0.047917 3 C 0.006984 4 C 0.047912 5 C 0.294443 6 H 0.026475 7 H -0.059424 8 H -0.013525 9 H 0.202093 10 H -0.059458 11 H -0.013532 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.277791 2 N 0.047917 3 C 0.033459 4 C 0.020855 5 C 0.175560 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): = 334.1133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6356 Y= 1.4771 Z= 0.0011 Tot= 2.2039 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2534 YY= -29.0663 ZZ= -30.8434 XY= -3.7335 XZ= 0.0012 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1343 YY= 0.3214 ZZ= -1.4557 XY= -3.7335 XZ= 0.0012 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4900 YYY= -5.0211 ZZZ= 0.0008 XYY= 7.1645 XXY= -0.1656 XXZ= 0.0008 XZZ= 1.5383 YZZ= 1.1035 YYZ= 0.0031 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -187.7730 YYYY= -181.6537 ZZZZ= -42.9593 XXXY= -8.8757 XXXZ= -0.0005 YYYX= -16.8147 YYYZ= -0.0057 ZZZX= 0.0012 ZZZY= -0.0020 XXYY= -64.8559 XXZZ= -41.4549 YYZZ= -38.5343 XXYZ= -0.0024 YYXZ= 0.0035 ZZXY= 0.0477 N-N= 1.757735003554D+02 E-N=-8.798464784819D+02 KE= 2.252086425537D+02 Exact polarizability: 49.289 -4.864 46.520 0.000 -0.001 28.567 Approx polarizability: 71.126 -12.990 74.138 -0.002 0.000 40.753 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001079213 -0.000231046 -0.000030992 2 7 -0.001559098 -0.000634340 0.000001801 3 6 0.000549644 0.000039862 0.000007122 4 6 -0.000136671 0.000074688 0.000003057 5 6 0.000365081 0.000532272 0.000003763 6 1 0.000012490 0.000115979 0.000000005 7 1 -0.000073387 0.000036982 0.000082593 8 1 -0.000056483 -0.000109023 -0.000230301 9 1 -0.000051123 0.000245489 0.000014453 10 1 -0.000072853 0.000039839 -0.000078064 11 1 -0.000056812 -0.000110703 0.000226563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001559098 RMS 0.000390611 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 175.7735003554 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 175.7735003554 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) = -227.378162780 A.U. after 9 cycles Convg = 0.3209D-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= 5.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 41.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.35117 -14.34970 -10.22171 -10.19449 -10.19335 Alpha occ. eigenvalues -- -1.00108 -0.79739 -0.76387 -0.61916 -0.57439 Alpha occ. eigenvalues -- -0.51520 -0.47440 -0.43679 -0.39860 -0.37805 Alpha occ. eigenvalues -- -0.36398 -0.35121 -0.27301 -0.18698 Alpha virt. eigenvalues -- 0.02719 0.09160 0.11465 0.13476 0.15589 Alpha virt. eigenvalues -- 0.16083 0.18070 0.19382 0.22087 0.26714 Alpha virt. eigenvalues -- 0.33249 0.40991 0.53130 0.54850 0.55878 Alpha virt. eigenvalues -- 0.58402 0.62291 0.62742 0.65007 0.70780 Alpha virt. eigenvalues -- 0.71620 0.74203 0.76585 0.81423 0.83835 Alpha virt. eigenvalues -- 0.84988 0.85785 0.88648 0.90740 0.91150 Alpha virt. eigenvalues -- 0.91521 0.94723 0.96158 1.06369 1.20671 Alpha virt. eigenvalues -- 1.38107 1.39002 1.43230 1.47383 1.49894 Alpha virt. eigenvalues -- 1.64869 1.69511 1.76948 1.84106 1.89450 Alpha virt. eigenvalues -- 1.91852 1.98396 1.99016 2.06609 2.09400 Alpha virt. eigenvalues -- 2.21436 2.21556 2.28405 2.41186 2.44387 Alpha virt. eigenvalues -- 2.45055 2.54462 2.58768 2.64138 2.65797 Alpha virt. eigenvalues -- 2.69401 2.94509 2.97719 3.74836 3.98794 Alpha virt. eigenvalues -- 4.11731 4.28555 4.50804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.856263 0.272222 -0.129596 -0.065812 0.260484 0.006802 2 N 0.272222 6.541430 0.575911 -0.052611 -0.063775 -0.045517 3 C -0.129596 0.575911 4.891667 0.358589 -0.060220 0.380293 4 C -0.065812 -0.052611 0.358589 5.115076 0.375169 -0.055735 5 C 0.260484 -0.063775 -0.060220 0.375169 4.936236 0.003699 6 H 0.006802 -0.045517 0.380293 -0.055735 0.003699 0.569489 7 H -0.045404 0.002922 0.003818 -0.028848 0.376435 -0.000071 8 H 0.004292 0.001335 -0.031982 0.364387 -0.030304 0.000983 9 H 0.334759 -0.034649 0.006376 0.005248 -0.038936 -0.000251 10 H -0.047114 0.003064 0.004087 -0.030085 0.372386 -0.000076 11 H 0.004091 0.001177 -0.030323 0.367415 -0.029107 0.000942 7 8 9 10 11 1 N -0.045404 0.004292 0.334759 -0.047114 0.004091 2 N 0.002922 0.001335 -0.034649 0.003064 0.001177 3 C 0.003818 -0.031982 0.006376 0.004087 -0.030323 4 C -0.028848 0.364387 0.005248 -0.030085 0.367415 5 C 0.376435 -0.030304 -0.038936 0.372386 -0.029107 6 H -0.000071 0.000983 -0.000251 -0.000076 0.000942 7 H 0.594279 0.004812 0.000607 -0.052813 -0.009899 8 H 0.004812 0.586885 -0.000134 -0.010424 -0.040425 9 H 0.000607 -0.000134 0.399439 0.000577 -0.000130 10 H -0.052813 -0.010424 0.000577 0.616101 0.004827 11 H -0.009899 -0.040425 -0.000130 0.004827 0.566192 Mulliken atomic charges: 1 1 N -0.450988 2 N -0.201509 3 C 0.031378 4 C -0.352795 5 C -0.102067 6 H 0.139442 7 H 0.154162 8 H 0.150575 9 H 0.327094 10 H 0.139469 11 H 0.165239 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.123894 2 N -0.201509 3 C 0.170821 4 C -0.036981 5 C 0.191564 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 -0.480696 2 N 0.060073 3 C 0.000422 4 C 0.053062 5 C 0.295209 6 H 0.025141 7 H -0.054911 8 H -0.026265 9 H 0.209963 10 H -0.066903 11 H -0.015094 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.270733 2 N 0.060073 3 C 0.025563 4 C 0.011703 5 C 0.173395 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): = 334.1971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6587 Y= 1.2534 Z= -0.1365 Tot= 2.0835 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2753 YY= -29.1147 ZZ= -30.8858 XY= -3.7329 XZ= -0.0455 YZ= -0.0875 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1499 YY= 0.3106 ZZ= -1.4606 XY= -3.7329 XZ= -0.0455 YZ= -0.0875 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5698 YYY= -5.9921 ZZZ= -0.2614 XYY= 7.2214 XXY= -0.4563 XXZ= -0.2529 XZZ= 1.5477 YZZ= 0.9196 YYZ= -0.2543 XYZ= -0.0313 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.0472 YYYY= -182.1658 ZZZZ= -43.1061 XXXY= -8.8829 XXXZ= -0.2869 YYYX= -16.8913 YYYZ= -0.3925 ZZZX= -0.1420 ZZZY= -0.2294 XXYY= -64.8005 XXZZ= -41.5239 YYZZ= -38.7371 XXYZ= -0.1096 YYXZ= -0.0020 ZZXY= 0.0557 N-N= 1.757735003554D+02 E-N=-8.798210237397D+02 KE= 2.252071515493D+02 Exact polarizability: 49.382 -4.823 46.540 0.058 0.081 28.649 Approx polarizability: 71.330 -12.936 74.217 0.062 0.117 40.868 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000087063 0.000011146 0.000869866 2 7 -0.000157365 0.000030736 0.000269855 3 6 0.000138608 -0.000096602 0.000356072 4 6 -0.000065200 0.000002561 -0.000466723 5 6 0.000002319 0.000063731 -0.000771270 6 1 0.000006748 0.000052931 -0.000244032 7 1 -0.000172136 -0.000043736 0.000227308 8 1 -0.000035756 0.000138694 0.000108190 9 1 0.000029537 -0.000036638 -0.000646667 10 1 0.000148983 0.000026469 0.000187642 11 1 0.000017200 -0.000149292 0.000109758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869866 RMS 0.000276899 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 175.7735003554 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 175.7735003554 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) = -227.378164364 A.U. after 8 cycles Convg = 0.9736D-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= 5.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 41.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.35117 -14.34970 -10.22171 -10.19449 -10.19335 Alpha occ. eigenvalues -- -1.00108 -0.79739 -0.76387 -0.61916 -0.57439 Alpha occ. eigenvalues -- -0.51520 -0.47440 -0.43679 -0.39860 -0.37805 Alpha occ. eigenvalues -- -0.36398 -0.35121 -0.27301 -0.18698 Alpha virt. eigenvalues -- 0.02719 0.09160 0.11464 0.13477 0.15589 Alpha virt. eigenvalues -- 0.16083 0.18070 0.19382 0.22087 0.26714 Alpha virt. eigenvalues -- 0.33249 0.40991 0.53131 0.54850 0.55878 Alpha virt. eigenvalues -- 0.58402 0.62291 0.62742 0.65007 0.70780 Alpha virt. eigenvalues -- 0.71620 0.74203 0.76585 0.81423 0.83835 Alpha virt. eigenvalues -- 0.84988 0.85785 0.88648 0.90740 0.91149 Alpha virt. eigenvalues -- 0.91521 0.94723 0.96158 1.06369 1.20671 Alpha virt. eigenvalues -- 1.38108 1.39002 1.43230 1.47383 1.49894 Alpha virt. eigenvalues -- 1.64870 1.69511 1.76948 1.84106 1.89450 Alpha virt. eigenvalues -- 1.91852 1.98396 1.99017 2.06609 2.09400 Alpha virt. eigenvalues -- 2.21435 2.21557 2.28405 2.41186 2.44387 Alpha virt. eigenvalues -- 2.45055 2.54462 2.58768 2.64138 2.65797 Alpha virt. eigenvalues -- 2.69401 2.94509 2.97719 3.74836 3.98794 Alpha virt. eigenvalues -- 4.11731 4.28555 4.50804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.856280 0.272219 -0.129596 -0.065813 0.260481 0.006802 2 N 0.272219 6.541429 0.575912 -0.052610 -0.063775 -0.045517 3 C -0.129596 0.575912 4.891665 0.358590 -0.060220 0.380293 4 C -0.065813 -0.052610 0.358590 5.115076 0.375170 -0.055735 5 C 0.260481 -0.063775 -0.060220 0.375170 4.936233 0.003699 6 H 0.006802 -0.045517 0.380293 -0.055735 0.003699 0.569488 7 H -0.047104 0.003064 0.004084 -0.030079 0.372401 -0.000076 8 H 0.004093 0.001177 -0.030326 0.367430 -0.029111 0.000941 9 H 0.334759 -0.034648 0.006376 0.005248 -0.038936 -0.000251 10 H -0.045413 0.002921 0.003822 -0.028853 0.376423 -0.000071 11 H 0.004290 0.001335 -0.031979 0.364372 -0.030300 0.000984 7 8 9 10 11 1 N -0.047104 0.004093 0.334759 -0.045413 0.004290 2 N 0.003064 0.001177 -0.034648 0.002921 0.001335 3 C 0.004084 -0.030326 0.006376 0.003822 -0.031979 4 C -0.030079 0.367430 0.005248 -0.028853 0.364372 5 C 0.372401 -0.029111 -0.038936 0.376423 -0.030300 6 H -0.000076 0.000941 -0.000251 -0.000071 0.000984 7 H 0.616039 0.004825 0.000588 -0.052813 -0.010422 8 H 0.004825 0.566194 -0.000130 -0.009901 -0.040425 9 H 0.000588 -0.000130 0.399432 0.000597 -0.000134 10 H -0.052813 -0.009901 0.000597 0.594331 0.004814 11 H -0.010422 -0.040425 -0.000134 0.004814 0.586887 Mulliken atomic charges: 1 1 N -0.450999 2 N -0.201507 3 C 0.031379 4 C -0.352796 5 C -0.102066 6 H 0.139443 7 H 0.139492 8 H 0.165233 9 H 0.327100 10 H 0.154143 11 H 0.150579 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.123899 2 N -0.201507 3 C 0.170822 4 C -0.036984 5 C 0.191568 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 -0.480705 2 N 0.060073 3 C 0.000424 4 C 0.053063 5 C 0.295206 6 H 0.025141 7 H -0.066867 8 H -0.015089 9 H 0.209969 10 H -0.054942 11 H -0.026272 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.270736 2 N 0.060073 3 C 0.025565 4 C 0.011701 5 C 0.173397 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): = 334.1970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6587 Y= 1.2534 Z= 0.1387 Tot= 2.0837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2753 YY= -29.1146 ZZ= -30.8858 XY= -3.7330 XZ= 0.0479 YZ= 0.0834 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1499 YY= 0.3106 ZZ= -1.4605 XY= -3.7330 XZ= 0.0479 YZ= 0.0834 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5698 YYY= -5.9921 ZZZ= 0.2629 XYY= 7.2214 XXY= -0.4563 XXZ= 0.2546 XZZ= 1.5477 YZZ= 0.9196 YYZ= 0.2607 XYZ= 0.0263 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.0472 YYYY= -182.1656 ZZZZ= -43.1060 XXXY= -8.8830 XXXZ= 0.2859 YYYX= -16.8914 YYYZ= 0.3809 ZZZX= 0.1443 ZZZY= 0.2254 XXYY= -64.8005 XXZZ= -41.5237 YYZZ= -38.7371 XXYZ= 0.1048 YYXZ= 0.0090 ZZXY= 0.0557 N-N= 1.757735003554D+02 E-N=-8.798210380318D+02 KE= 2.252071521732D+02 Exact polarizability: 49.382 -4.823 46.540 -0.059 -0.083 28.649 Approx polarizability: 71.330 -12.936 74.217 -0.067 -0.116 40.868 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000087834 0.000010382 -0.000929354 2 7 -0.000158025 0.000030982 -0.000267254 3 6 0.000138662 -0.000096733 -0.000341770 4 6 -0.000065191 0.000002596 0.000472905 5 6 0.000002431 0.000063955 0.000778335 6 1 0.000006760 0.000052929 0.000244048 7 1 0.000148441 0.000023651 -0.000182861 8 1 0.000017480 -0.000147548 -0.000113455 9 1 0.000029370 -0.000036342 0.000674453 10 1 -0.000171712 -0.000040849 -0.000223033 11 1 -0.000036050 0.000136977 -0.000112014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929354 RMS 0.000284766 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.0256048500D-04 Isotropic polarizability= 41.52 Bohr**3. 1 2 3 1 0.493827D+02 2 -0.482341D+01 0.465402D+02 3 -0.104682D-03 -0.887465D-03 0.286485D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.8305370043D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 8.0331972620D-04 Max difference in off-diagonal hyperpolarizabilities= 3.6886558497D-03 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 -0.642015D+02 K= 2 block: 1 2 1 0.492660D+02 2 0.216420D+02 0.119356D+02 K= 3 block: 1 2 3 1 0.242833D-01 2 -0.120689D-01 0.156893D-01 3 0.309294D+02 0.432693D+02 0.106677D-01 Full mass-weighted force constant matrix: Low frequencies --- -525.3461 -17.9736 -0.0007 0.0008 0.0010 4.6740 Low frequencies --- 14.6443 136.3016 527.8705 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.6923592 2.2791192 28.6250745 Diagonal vibrational hyperpolarizability: -3.8064670 2.5517965 0.0270584 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 -- -525.3457 136.2667 527.8704 Red. masses -- 1.4939 1.5844 2.9678 Frc consts -- 0.2429 0.0173 0.4872 IR Inten -- 111.2002 10.9940 2.6779 Raman Activ -- 1.1587 0.6560 1.2321 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.18 0.00 0.00 -0.09 0.00 0.00 -0.13 2 7 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.29 3 6 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 -0.24 4 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.01 5 6 0.00 0.00 -0.05 0.00 0.00 0.12 0.00 0.00 0.03 6 1 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.08 7 1 -0.07 -0.05 -0.11 0.24 0.06 0.31 0.14 0.08 0.15 8 1 0.03 -0.04 0.04 0.02 0.26 -0.32 -0.16 -0.36 0.25 9 1 0.00 0.00 -0.96 0.00 0.00 -0.50 0.00 0.00 -0.54 10 1 0.07 0.05 -0.11 -0.24 -0.06 0.31 -0.14 -0.08 0.15 11 1 -0.03 0.04 0.04 -0.02 -0.26 -0.32 0.16 0.36 0.25 4 5 6 A A A Frequencies -- 751.8538 757.4968 844.1071 Red. masses -- 1.1125 5.7722 1.2185 Frc consts -- 0.3705 1.9514 0.5115 IR Inten -- 27.2422 11.3283 1.2921 Raman Activ -- 2.7686 7.3733 0.2421 Depolar (P) -- 0.7500 0.7461 0.7500 Depolar (U) -- 0.8571 0.8546 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.03 0.03 -0.30 0.00 0.00 0.00 0.04 2 7 0.00 0.00 0.05 0.15 0.00 0.00 0.00 0.00 -0.04 3 6 0.00 0.00 0.07 0.25 0.08 0.00 0.00 0.00 0.07 4 6 0.00 0.00 0.02 -0.10 0.34 0.00 0.00 0.00 -0.09 5 6 0.00 0.00 -0.02 -0.32 -0.08 0.00 0.00 0.00 -0.06 6 1 0.00 0.00 -0.97 0.21 -0.12 0.00 0.00 0.00 0.07 7 1 0.06 -0.01 0.02 -0.33 -0.09 0.01 0.41 -0.13 0.20 8 1 0.10 0.03 0.00 -0.05 0.32 0.02 0.22 -0.40 0.22 9 1 0.00 0.00 -0.14 0.11 -0.26 0.00 0.00 0.00 0.12 10 1 -0.06 0.01 0.02 -0.33 -0.09 -0.01 -0.41 0.13 0.20 11 1 -0.10 -0.04 0.00 -0.05 0.32 -0.02 -0.22 0.40 0.22 7 8 9 A A A Frequencies -- 862.7067 926.7712 959.6803 Red. masses -- 7.1243 2.6511 3.0947 Frc consts -- 3.1241 1.3416 1.6793 IR Inten -- 19.0733 13.0792 14.2550 Raman Activ -- 2.0108 8.9533 8.2225 Depolar (P) -- 0.7483 0.2277 0.1582 Depolar (U) -- 0.8560 0.3710 0.2732 Atom AN X Y Z X Y Z X Y Z 1 7 0.14 -0.06 0.00 0.06 -0.03 0.00 0.02 -0.17 0.00 2 7 0.27 0.37 0.00 -0.04 0.07 0.00 -0.13 -0.03 0.00 3 6 -0.24 0.15 0.00 0.19 0.12 0.00 0.05 0.02 0.00 4 6 -0.30 -0.12 0.00 -0.06 -0.27 0.00 -0.16 0.11 0.00 5 6 0.11 -0.29 0.00 -0.10 0.05 0.00 0.29 0.10 0.00 6 1 -0.34 -0.37 0.00 0.28 0.56 0.00 0.07 0.18 0.00 7 1 0.08 -0.18 -0.01 -0.17 0.27 0.00 0.26 0.10 -0.02 8 1 -0.11 -0.09 -0.01 -0.24 -0.26 -0.01 -0.48 0.09 0.00 9 1 -0.22 -0.26 0.00 0.03 -0.05 0.00 -0.23 -0.33 0.00 10 1 0.08 -0.18 0.01 -0.17 0.27 0.00 0.26 0.10 0.02 11 1 -0.11 -0.08 0.01 -0.24 -0.26 0.01 -0.48 0.09 0.00 10 11 12 A A A Frequencies -- 1045.9516 1072.5818 1121.6775 Red. masses -- 2.6735 1.5763 3.9292 Frc consts -- 1.7232 1.0685 2.9126 IR Inten -- 0.0258 0.3613 57.1912 Raman Activ -- 4.1214 1.3955 3.1719 Depolar (P) -- 0.7103 0.7500 0.0773 Depolar (U) -- 0.8306 0.8571 0.1435 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 0.21 0.00 0.00 0.00 0.02 0.33 0.01 0.00 2 7 -0.01 -0.06 0.00 0.00 0.00 0.02 -0.24 -0.07 0.00 3 6 0.18 0.00 0.00 0.00 0.00 -0.11 -0.12 0.07 0.00 4 6 -0.12 0.05 0.00 0.00 0.00 0.15 -0.02 0.08 0.00 5 6 0.03 -0.20 0.00 0.00 0.00 -0.12 -0.03 -0.18 0.00 6 1 0.22 0.15 0.00 0.00 0.00 0.13 -0.09 0.35 0.00 7 1 0.11 -0.41 0.00 0.37 0.05 0.15 -0.07 0.19 0.02 8 1 -0.37 0.02 0.01 0.37 0.39 -0.12 0.17 0.11 0.00 9 1 0.17 0.36 0.00 0.00 0.00 0.04 0.66 0.19 0.00 10 1 0.11 -0.41 0.00 -0.37 -0.05 0.15 -0.07 0.19 -0.02 11 1 -0.37 0.02 -0.01 -0.37 -0.39 -0.12 0.17 0.11 0.00 13 14 15 A A A Frequencies -- 1184.0664 1258.6298 1286.6357 Red. masses -- 1.1650 1.0975 1.3106 Frc consts -- 0.9624 1.0244 1.2783 IR Inten -- 1.5172 0.3863 8.7593 Raman Activ -- 8.0038 9.0928 14.9495 Depolar (P) -- 0.7500 0.7500 0.6354 Depolar (U) -- 0.8571 0.8571 0.7771 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.05 0.00 0.00 0.01 0.01 -0.03 0.00 2 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.09 -0.03 0.00 3 6 0.00 0.00 0.04 0.00 0.00 -0.02 -0.10 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.01 0.00 5 6 0.00 0.00 -0.10 0.00 0.00 0.06 -0.03 0.06 0.00 6 1 0.00 0.00 -0.05 0.00 0.00 0.00 0.06 0.85 0.00 7 1 0.15 0.56 0.11 -0.22 0.45 -0.02 0.09 -0.33 0.01 8 1 -0.38 -0.02 -0.01 0.49 -0.09 0.03 0.02 0.03 -0.01 9 1 0.00 0.00 0.05 0.00 0.00 0.03 0.06 0.00 0.00 10 1 -0.15 -0.56 0.11 0.22 -0.45 -0.02 0.09 -0.33 -0.01 11 1 0.38 0.02 -0.01 -0.49 0.09 0.03 0.02 0.03 0.01 16 17 18 A A A Frequencies -- 1313.3381 1360.8719 1459.3652 Red. masses -- 1.5700 1.3944 1.5477 Frc consts -- 1.5955 1.5215 1.9421 IR Inten -- 9.0197 20.0652 35.3139 Raman Activ -- 5.1119 3.9641 3.2218 Depolar (P) -- 0.5560 0.7462 0.1974 Depolar (U) -- 0.7146 0.8547 0.3297 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.03 0.00 0.01 -0.06 0.00 0.14 0.07 0.00 2 7 0.00 0.06 0.00 -0.05 0.02 0.00 -0.07 0.02 0.00 3 6 -0.07 -0.01 0.00 0.03 0.07 0.00 0.03 -0.04 0.00 4 6 0.19 0.02 0.00 -0.04 -0.06 0.00 0.01 0.01 0.00 5 6 -0.05 -0.01 0.00 -0.01 0.12 0.00 -0.08 0.05 0.00 6 1 -0.10 -0.11 0.00 -0.06 -0.41 0.00 0.02 -0.13 0.00 7 1 -0.02 -0.09 0.01 0.17 -0.44 0.02 0.10 -0.34 0.06 8 1 -0.66 -0.08 0.03 0.09 -0.03 -0.02 0.02 -0.10 0.07 9 1 0.18 0.06 0.00 0.53 0.22 0.00 -0.70 -0.41 0.00 10 1 -0.01 -0.09 -0.01 0.17 -0.44 -0.02 0.10 -0.34 -0.06 11 1 -0.66 -0.08 -0.03 0.09 -0.03 0.02 0.02 -0.10 -0.07 19 20 21 A A A Frequencies -- 1518.0876 1559.4114 1663.7838 Red. masses -- 1.0979 1.0901 6.1622 Frc consts -- 1.4908 1.5619 10.0503 IR Inten -- 2.3268 0.8195 24.0025 Raman Activ -- 23.1892 16.4319 15.5249 Depolar (P) -- 0.6824 0.5142 0.1889 Depolar (U) -- 0.8112 0.6792 0.3178 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.05 0.00 2 7 0.01 0.01 0.00 0.01 0.00 0.00 -0.14 0.39 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.10 -0.50 0.00 4 6 -0.02 0.08 0.00 0.00 -0.02 0.00 -0.03 0.03 0.00 5 6 -0.01 -0.01 0.00 -0.08 -0.03 0.00 0.01 -0.01 0.00 6 1 0.01 0.05 0.00 0.00 0.01 0.00 0.29 0.33 0.00 7 1 0.12 0.08 0.10 0.51 0.19 0.41 -0.01 0.00 -0.01 8 1 0.08 -0.52 0.42 -0.02 0.13 -0.11 0.19 0.16 -0.09 9 1 0.11 0.06 0.00 -0.01 0.00 0.00 0.43 0.20 0.00 10 1 0.12 0.08 -0.10 0.51 0.19 -0.41 -0.01 0.00 0.01 11 1 0.08 -0.52 -0.42 -0.02 0.13 0.11 0.19 0.16 0.09 22 23 24 A A A Frequencies -- 3020.7646 3042.3138 3050.7457 Red. masses -- 1.0568 1.1112 1.0595 Frc consts -- 5.6815 6.0599 5.8096 IR Inten -- 69.6194 25.4670 36.6716 Raman Activ -- 98.9400 95.6833 152.7327 Depolar (P) -- 0.2416 0.7500 0.0707 Depolar (U) -- 0.3892 0.8571 0.1320 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.00 0.00 0.00 -0.03 0.01 -0.07 0.00 5 6 0.06 0.01 0.00 0.00 0.00 0.09 -0.02 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 7 1 -0.37 -0.10 0.57 0.38 0.10 -0.54 0.09 0.02 -0.13 8 1 -0.01 0.09 0.13 -0.01 0.14 0.19 -0.03 0.39 0.57 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.37 -0.10 -0.57 -0.38 -0.10 -0.53 0.09 0.02 0.13 11 1 -0.01 0.09 -0.13 0.01 -0.14 0.19 -0.03 0.39 -0.57 25 26 27 A A A Frequencies -- 3079.8721 3245.4107 3713.3791 Red. masses -- 1.1062 1.0938 1.0800 Frc consts -- 6.1821 6.7880 8.7745 IR Inten -- 44.4986 6.3185 42.1396 Raman Activ -- 84.0204 105.5236 123.8306 Depolar (P) -- 0.7500 0.2786 0.2804 Depolar (U) -- 0.8571 0.4358 0.4380 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 -0.07 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.09 0.02 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.98 -0.18 0.00 0.00 0.00 0.00 7 1 0.13 0.03 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.40 -0.53 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.49 0.87 0.00 10 1 -0.13 -0.03 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.40 -0.53 0.00 -0.01 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 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 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 -- 219.97366 230.93005 428.40044 X 0.71582 -0.69828 0.00001 Y 0.69828 0.71582 -0.00001 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.39375 0.37507 0.20218 Rotational constants (GHZ): 8.20435 7.81510 4.21274 1 imaginary frequencies ignored. Zero-point vibrational energy 243820.7 (Joules/Mol) 58.27455 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 196.06 759.49 1081.75 1089.87 1214.48 (Kelvin) 1241.24 1333.42 1380.76 1504.89 1543.20 1613.84 1703.61 1810.89 1851.18 1889.60 1957.99 2099.70 2184.19 2243.64 2393.81 4346.20 4377.21 4389.34 4431.24 4669.42 5342.72 Zero-point correction= 0.092866 (Hartree/Particle) Thermal correction to Energy= 0.097137 Thermal correction to Enthalpy= 0.098081 Thermal correction to Gibbs Free Energy= 0.065697 Sum of electronic and zero-point Energies= -227.285246 Sum of electronic and thermal Energies= -227.280976 Sum of electronic and thermal Enthalpies= -227.280031 Sum of electronic and thermal Free Energies= -227.312416 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.954 14.503 68.159 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.657 Rotational 0.889 2.981 24.591 Vibrational 59.177 8.542 4.911 Vibration 1 0.614 1.917 2.856 Vibration 2 0.883 1.188 0.592 Q Log10(Q) Ln(Q) Total Bot 0.605010D-30 -30.218238 -69.580064 Total V=0 0.314234D+13 12.497254 28.775990 Vib (Bot) 0.497129D-42 -42.303531 -97.407479 Vib (Bot) 1 0.149367D+01 0.174255 0.401238 Vib (Bot) 2 0.303571D+00 -0.517740 -1.192141 Vib (V=0) 0.258203D+01 0.411961 0.948574 Vib (V=0) 1 0.207514D+01 0.317047 0.730027 Vib (V=0) 2 0.108494D+01 0.035406 0.081525 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230460D+08 7.362596 16.953004 Rotational 0.528077D+05 4.722697 10.874411 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000009510 0.000029739 -0.000086870 2 7 0.000032435 -0.000001308 0.000157501 3 6 -0.000097885 -0.000007131 -0.000138908 4 6 0.000009254 -0.000003093 0.000065396 5 6 0.000067046 -0.000003551 -0.000009643 6 1 0.000052630 -0.000000016 -0.000007811 7 1 -0.000010874 -0.000030622 0.000015871 8 1 -0.000007810 0.000010426 0.000008846 9 1 -0.000036745 -0.000013882 -0.000028897 10 1 -0.000008017 0.000026105 0.000015367 11 1 -0.000009543 -0.000006668 0.000009148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157501 RMS 0.000049313 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000010( 1) 0.000030( 12) -0.000087( 23) 2 N 0.000032( 2) -0.000001( 13) 0.000158( 24) 3 C -0.000098( 3) -0.000007( 14) -0.000139( 25) 4 C 0.000009( 4) -0.000003( 15) 0.000065( 26) 5 C 0.000067( 5) -0.000004( 16) -0.000010( 27) 6 H 0.000053( 6) 0.000000( 17) -0.000008( 28) 7 H -0.000011( 7) -0.000031( 18) 0.000016( 29) 8 H -0.000008( 8) 0.000010( 19) 0.000009( 30) 9 H -0.000037( 9) -0.000014( 20) -0.000029( 31) 10 H -0.000008( 10) 0.000026( 21) 0.000015( 32) 11 H -0.000010( 11) -0.000007( 22) 0.000009( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000157501 RMS 0.000049313 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 --- -0.03307 0.00113 0.02973 0.03274 0.04963 Eigenvalues --- 0.05414 0.05819 0.06378 0.07357 0.07963 Eigenvalues --- 0.10931 0.12918 0.16874 0.18714 0.19187 Eigenvalues --- 0.21027 0.26443 0.36148 0.44209 0.68947 Eigenvalues --- 0.69448 0.76417 0.81687 0.85149 0.88051 Eigenvalues --- 1.26498 1.38834 Eigenvalue 1 out of range, new value = 0.033074 Eigenvector: 1 X1 -0.00003 Y1 0.58133 Z1 -0.00007 X2 -0.00001 Y2 -0.09141 Z2 -0.00001 X3 -0.00002 Y3 -0.12596 Z3 -0.00007 X4 0.00001 Y4 0.02107 Z4 -0.00001 X5 -0.00003 Y5 -0.03290 Z5 0.00005 X6 0.00000 Y6 -0.09484 Z6 -0.00006 X7 0.12384 Y7 -0.15622 Z7 -0.12556 X8 0.07238 Y8 0.07574 Z8 0.00649 X9 0.00036 Y9 -0.70300 Z9 0.00015 X10 -0.12401 Y10 -0.15612 Z10 0.12572 X11 -0.07236 Y11 0.07576 Z11 -0.00646 Angle between quadratic step and forces= 61.92 degrees. Linear search not attempted -- first point. TrRot= -0.000046 0.000059 -0.000011 -0.000015 -0.000009 -0.000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.88580 0.00001 0.00000 -0.00011 -0.00015 -1.88595 Y1 0.00070 0.00003 0.00000 0.00055 0.00066 0.00136 Z1 -1.09709 -0.00009 0.00000 -0.00015 -0.00017 -1.09726 X2 -1.90713 0.00003 0.00000 -0.00014 -0.00020 -1.90733 Y2 0.00017 0.00000 0.00000 -0.00009 0.00002 0.00019 Z2 1.47035 0.00016 0.00000 0.00024 0.00021 1.47056 X3 0.38691 -0.00010 0.00000 -0.00009 -0.00016 0.38675 Y3 -0.00019 -0.00001 0.00000 -0.00013 -0.00008 -0.00027 Z3 2.27400 -0.00014 0.00000 -0.00032 -0.00033 2.27367 X4 2.34754 0.00001 0.00000 -0.00007 -0.00012 2.34743 Y4 -0.00032 0.00000 0.00000 -0.00003 -0.00004 -0.00035 Z4 0.17714 0.00007 0.00000 0.00011 0.00012 0.17726 X5 0.64032 0.00007 0.00000 0.00012 0.00010 0.64042 Y5 -0.00015 0.00000 0.00000 -0.00004 0.00000 -0.00015 Z5 -2.21832 -0.00001 0.00000 0.00006 0.00005 -2.21827 X6 0.78345 0.00005 0.00000 0.00110 0.00102 0.78447 Y6 -0.00043 0.00000 0.00000 0.00010 0.00014 -0.00029 Z6 4.28212 -0.00001 0.00000 -0.00053 -0.00053 4.28159 X7 0.95270 -0.00001 0.00000 0.00005 0.00009 0.95278 Y7 1.67609 -0.00003 0.00000 -0.00017 -0.00014 1.67596 Z7 -3.40226 0.00002 0.00000 0.00005 0.00005 -3.40220 X8 3.57988 -0.00001 0.00000 -0.00009 -0.00018 3.57969 Y8 -1.66524 0.00001 0.00000 0.00002 -0.00003 -1.66527 Z8 0.26423 0.00001 0.00000 0.00039 0.00041 0.26465 X9 -3.54616 -0.00004 0.00000 -0.00015 -0.00018 -3.54633 Y9 -0.00005 -0.00001 0.00000 -0.00071 -0.00054 -0.00059 Z9 -2.01619 -0.00003 0.00000 -0.00026 -0.00030 -2.01650 X10 0.95182 -0.00001 0.00000 0.00001 -0.00005 0.95177 Y10 -1.67684 0.00003 0.00000 0.00002 0.00005 -1.67679 Z10 -3.40187 0.00002 0.00000 0.00010 0.00010 -3.40177 X11 3.58018 -0.00001 0.00000 -0.00016 -0.00016 3.58002 Y11 1.66438 -0.00001 0.00000 0.00000 -0.00005 1.66433 Z11 0.26424 0.00001 0.00000 0.00037 0.00039 0.26463 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001019 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-1.426770D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 19 minutes 57.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 08:35:27 2010.