Entering Gaussian System, Link 0=g03 Input=d0002.gjf Output=d0002.log Initial command: l1.exe .\gxx.inp d0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3496. 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; ---------- Pyrimidine ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.18966 0.00015 -0.73235 C -1.16092 0.00028 0.60503 N -0.08116 0.00011 1.39465 C 1.0995 -0.00015 0.76283 C 1.20277 -0.00025 -0.62683 C 0.00452 -0.0001 -1.3382 H 1.98665 -0.00026 1.39453 H 2.16515 -0.00045 -1.1284 H -0.0051 -0.00018 -2.42723 H -2.12622 0.00038 1.1081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.189661 0.000154 -0.732352 2 6 0 -1.160918 0.000281 0.605026 3 7 0 -0.081155 0.000111 1.394648 4 6 0 1.099499 -0.000146 0.762826 5 6 0 1.202768 -0.000253 -0.626833 6 6 0 0.004524 -0.000104 -1.338200 7 1 0 1.986647 -0.000259 1.394533 8 1 0 2.165154 -0.000453 -1.128396 9 1 0 -0.005100 -0.000184 -2.427232 10 1 0 -2.126225 0.000378 1.108102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.337687 0.000000 3 N 2.398524 1.337681 0.000000 4 C 2.734193 2.265919 1.339083 0.000000 5 C 2.394755 2.665425 2.394753 1.393491 0.000000 6 C 1.339078 2.265917 2.734191 2.369236 1.393496 7 H 3.822639 3.245071 2.067802 1.089075 2.168037 8 H 3.378111 3.750667 3.378114 2.170792 1.085243 9 H 2.067802 3.245074 3.822637 3.375887 2.168037 10 H 2.065048 1.088532 2.065046 3.244150 3.753957 6 7 8 9 10 6 C 0.000000 7 H 3.375890 0.000000 8 H 2.170792 2.529236 0.000000 9 H 1.089075 4.309633 2.529224 0.000000 10 H 3.244146 4.122833 4.839199 4.122834 0.000000 Stoichiometry C4H4N2 Framework group C1[X(C4H4N2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.716532 1.199256 0.000004 2 6 0 1.309117 -0.000015 -0.000031 3 7 0 0.716510 -1.199268 0.000004 4 6 0 -0.622493 -1.184612 0.000007 5 6 0 -1.356308 0.000012 -0.000006 6 6 0 -0.622465 1.184625 0.000007 7 1 0 -1.117270 -2.154807 0.000008 8 1 0 -2.441550 0.000028 -0.000013 9 1 0 -1.117231 2.154826 0.000008 10 1 0 2.397649 -0.000023 0.000080 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2724127 6.0656591 3.0836518 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 1.354049987739 2.266264970955 0.000008003454 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 1.354049987739 2.266264970955 0.000008003454 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 1.354049987739 2.266264970955 0.000008003454 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 1.354049987739 2.266264970955 0.000008003454 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.473872820589 -0.000028405843 -0.000058728683 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 2.473872820589 -0.000028405843 -0.000058728683 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 2.473872820589 -0.000028405843 -0.000058728683 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.473872820589 -0.000028405843 -0.000058728683 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 1.354007615096 -2.266287727233 0.000007853701 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 1.354007615096 -2.266287727233 0.000007853701 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 1.354007615096 -2.266287727233 0.000007853701 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 1.354007615096 -2.266287727233 0.000007853701 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.176341777623 -2.238591446405 0.000012803982 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 -1.176341777623 -2.238591446405 0.000012803982 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 -1.176341777623 -2.238591446405 0.000012803982 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.176341777623 -2.238591446405 0.000012803982 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.563049745765 0.000022558314 -0.000011197983 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 -2.563049745765 0.000022558314 -0.000011197983 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 -2.563049745765 0.000022558314 -0.000011197983 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.563049745765 0.000022558314 -0.000011197983 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.176289045498 2.238616147596 0.000012431297 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.176289045498 2.238616147596 0.000012431297 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.176289045498 2.238616147596 0.000012431297 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.176289045498 2.238616147596 0.000012431297 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -2.111334976249 -4.071995202411 0.000015139110 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -2.111334976249 -4.071995202411 0.000015139110 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.613860972873 0.000053500972 -0.000024134764 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.613860972873 0.000053500972 -0.000024134764 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -2.111260977507 4.072031813127 0.000015784570 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -2.111260977507 4.072031813127 0.000015784570 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 4.530900196567 -0.000043939715 0.000150359323 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 4.530900196567 -0.000043939715 0.000150359323 0.1612777588D+00 0.1000000000D+01 There are 98 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. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.6231149741 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 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) (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) (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) = -264.323726336 A.U. after 13 cycles Convg = 0.8503D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 33 IRICut= 33 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 24 vectors were produced by pass 5. 5 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 181 with in-core refinement. Isotropic polarizability for W= 0.000000 46.12 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34410 -14.34409 -10.25857 -10.24651 -10.24650 Alpha occ. eigenvalues -- -10.21434 -0.98889 -0.89278 -0.79742 -0.66100 Alpha occ. eigenvalues -- -0.65980 -0.54147 -0.51541 -0.47474 -0.42728 Alpha occ. eigenvalues -- -0.42299 -0.41407 -0.31916 -0.30392 -0.28972 Alpha occ. eigenvalues -- -0.25485 Alpha virt. eigenvalues -- -0.04257 -0.03014 0.09801 0.12754 0.14609 Alpha virt. eigenvalues -- 0.14899 0.16547 0.23228 0.24060 0.32786 Alpha virt. eigenvalues -- 0.32810 0.38119 0.41600 0.50100 0.54214 Alpha virt. eigenvalues -- 0.57497 0.57642 0.58322 0.59056 0.61155 Alpha virt. eigenvalues -- 0.62637 0.65243 0.66489 0.67270 0.79246 Alpha virt. eigenvalues -- 0.80737 0.81737 0.84031 0.85834 0.85948 Alpha virt. eigenvalues -- 0.88212 0.91487 0.94449 0.95323 1.07364 Alpha virt. eigenvalues -- 1.09325 1.17087 1.18246 1.23794 1.36074 Alpha virt. eigenvalues -- 1.41575 1.43097 1.46578 1.47901 1.50430 Alpha virt. eigenvalues -- 1.52408 1.60109 1.72544 1.79518 1.83033 Alpha virt. eigenvalues -- 1.86791 1.93304 2.09800 2.12791 2.15650 Alpha virt. eigenvalues -- 2.16998 2.17546 2.20719 2.31341 2.34146 Alpha virt. eigenvalues -- 2.39435 2.49697 2.51990 2.60708 2.63573 Alpha virt. eigenvalues -- 2.69770 2.71567 2.78712 2.82690 3.04245 Alpha virt. eigenvalues -- 3.33123 3.88317 4.02009 4.15735 4.18968 Alpha virt. eigenvalues -- 4.23493 4.48806 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.34410 -14.34409 -10.25857 -10.24651 -10.24650 1 1 N 1S -0.70161 0.70233 -0.00011 -0.00007 0.00015 2 2S -0.02446 0.02454 0.00028 0.00023 0.00009 3 2PX 0.00060 -0.00058 -0.00008 0.00011 -0.00012 4 2PY 0.00095 -0.00090 0.00017 0.00005 -0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00316 0.00254 -0.00209 -0.00182 -0.00143 7 3PX -0.00033 0.00009 0.00096 0.00077 -0.00087 8 3PY -0.00023 0.00047 0.00138 0.00091 0.00067 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00567 -0.00557 -0.00022 -0.00031 0.00047 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0.81453 33 2PX 0.83436 34 2PY 0.92557 35 2PZ 0.65468 36 3S 0.94711 37 3PX 0.29895 38 3PY 0.45464 39 3PZ 0.46547 40 4XX -0.00140 41 4YY -0.01062 42 4ZZ -0.01635 43 4XY 0.00866 44 4XZ 0.00578 45 4YZ 0.00625 46 4 C 1S 1.99177 47 2S 0.72398 48 2PX 0.73722 49 2PY 0.77704 50 2PZ 0.52794 51 3S 0.44985 52 3PX 0.12742 53 3PY 0.21524 54 3PZ 0.36993 55 4XX 0.00710 56 4YY 0.01010 57 4ZZ -0.02568 58 4XY 0.02287 59 4XZ 0.00839 60 4YZ 0.00326 61 5 C 1S 1.99187 62 2S 0.70960 63 2PX 0.75753 64 2PY 0.76406 65 2PZ 0.57206 66 3S 0.52034 67 3PX 0.24014 68 3PY 0.14070 69 3PZ 0.43443 70 4XX 0.01564 71 4YY -0.00048 72 4ZZ -0.02397 73 4XY 0.01096 74 4XZ 0.00243 75 4YZ 0.00423 76 6 C 1S 1.99177 77 2S 0.72398 78 2PX 0.73722 79 2PY 0.77704 80 2PZ 0.52794 81 3S 0.44985 82 3PX 0.12741 83 3PY 0.21524 84 3PZ 0.36993 85 4XX 0.00710 86 4YY 0.01010 87 4ZZ -0.02568 88 4XY 0.02287 89 4XZ 0.00839 90 4YZ 0.00326 91 7 H 1S 0.53404 92 2S 0.30944 93 8 H 1S 0.52897 94 2S 0.32063 95 9 H 1S 0.53404 96 2S 0.30944 97 10 H 1S 0.53582 98 2S 0.30531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.705693 0.442384 -0.048845 -0.038818 -0.029829 0.464343 2 C 0.442384 4.710942 0.442389 -0.064496 -0.041428 -0.064496 3 N -0.048845 0.442389 6.705690 0.464339 -0.029829 -0.038817 4 C -0.038818 -0.064496 0.464339 4.766567 0.489522 -0.026666 5 C -0.029829 -0.041428 -0.029829 0.489522 5.045181 0.489517 6 C 0.464343 -0.064496 -0.038817 -0.026666 0.489517 4.766565 7 H -0.000361 0.005549 -0.052506 0.381256 -0.065402 0.003824 8 H 0.004099 0.000455 0.004099 -0.034742 0.347214 -0.034742 9 H -0.052505 0.005549 -0.000361 0.003824 -0.065402 0.381256 10 H -0.066308 0.393381 -0.066308 0.005625 0.000014 0.005625 7 8 9 10 1 N -0.000361 0.004099 -0.052505 -0.066308 2 C 0.005549 0.000455 0.005549 0.393381 3 N -0.052506 0.004099 -0.000361 -0.066308 4 C 0.381256 -0.034742 0.003824 0.005625 5 C -0.065402 0.347214 -0.065402 0.000014 6 C 0.003824 -0.034742 0.381256 0.005625 7 H 0.573693 -0.002235 -0.000167 -0.000178 8 H -0.002235 0.567656 -0.002235 0.000033 9 H -0.000167 -0.002235 0.573694 -0.000178 10 H -0.000178 0.000033 -0.000178 0.569429 Mulliken atomic charges: 1 1 N -0.379852 2 C 0.169771 3 N -0.379852 4 C 0.053589 5 C -0.139559 6 C 0.053590 7 H 0.156524 8 H 0.150398 9 H 0.156524 10 H 0.158867 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.379852 2 C 0.328638 3 N -0.379852 4 C 0.210113 5 C 0.010839 6 C 0.210114 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.472012 2 C 0.420813 3 N -0.472011 4 C 0.313770 5 C -0.168427 6 C 0.313774 7 H 0.008915 8 H 0.038336 9 H 0.008913 10 H 0.007930 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.472012 2 C 0.428743 3 N -0.472011 4 C 0.322684 5 C -0.130091 6 C 0.322687 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 410.2167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2951 Y= 0.0000 Z= 0.0000 Tot= 2.2951 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3900 YY= -36.5201 ZZ= -35.1433 XY= -0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6278 YY= -2.5023 ZZ= -1.1255 XY= -0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3724 YYY= 0.0003 ZZZ= 0.0000 XYY= -12.7894 XXY= -0.0002 XXZ= 0.0003 XZZ= 1.3139 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -226.2636 YYYY= -252.2223 ZZZZ= -33.4930 XXXY= -0.0005 XXXZ= 0.0013 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -89.3888 XXZZ= -51.2042 YYZZ= -49.4083 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.086231149741D+02 E-N=-1.030981811353D+03 KE= 2.618289811689D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.34410 21.96034 2 (A)--O -14.34409 21.96060 3 (A)--O -10.25857 15.88129 4 (A)--O -10.24651 15.88062 5 (A)--O -10.24650 15.88063 6 (A)--O -10.21434 15.87926 7 (A)--O -0.98889 1.82208 8 (A)--O -0.89278 2.09337 9 (A)--O -0.79742 1.70341 10 (A)--O -0.66100 1.67985 11 (A)--O -0.65980 1.68395 12 (A)--O -0.54147 1.06541 13 (A)--O -0.51541 1.65612 14 (A)--O -0.47474 1.32241 15 (A)--O -0.42728 1.14101 16 (A)--O -0.42299 1.36392 17 (A)--O -0.41407 1.46792 18 (A)--O -0.31916 1.43543 19 (A)--O -0.30392 1.91681 20 (A)--O -0.28972 1.21388 21 (A)--O -0.25485 1.90618 22 (A)--V -0.04257 1.64656 23 (A)--V -0.03014 1.51185 24 (A)--V 0.09801 0.97701 25 (A)--V 0.12754 1.94609 26 (A)--V 0.14609 1.14862 27 (A)--V 0.14899 1.10746 28 (A)--V 0.16547 1.21865 29 (A)--V 0.23228 1.75294 30 (A)--V 0.24060 1.65931 31 (A)--V 0.32786 1.84178 32 (A)--V 0.32810 2.25523 33 (A)--V 0.38119 1.91514 34 (A)--V 0.41600 1.21703 35 (A)--V 0.50100 2.02037 36 (A)--V 0.54214 2.22571 37 (A)--V 0.57497 2.09294 38 (A)--V 0.57642 2.00972 39 (A)--V 0.58322 2.05065 40 (A)--V 0.59056 2.68300 41 (A)--V 0.61155 1.99658 42 (A)--V 0.62637 2.68986 43 (A)--V 0.65243 2.18048 44 (A)--V 0.66489 3.00702 45 (A)--V 0.67270 2.64574 46 (A)--V 0.79246 2.75392 47 (A)--V 0.80737 2.76739 48 (A)--V 0.81737 2.56694 49 (A)--V 0.84031 2.56418 50 (A)--V 0.85834 1.94210 51 (A)--V 0.85948 2.15852 52 (A)--V 0.88212 2.69660 53 (A)--V 0.91487 2.67255 54 (A)--V 0.94449 2.81381 55 (A)--V 0.95323 2.40180 56 (A)--V 1.07364 2.63878 57 (A)--V 1.09325 2.19482 58 (A)--V 1.17087 2.29432 59 (A)--V 1.18246 2.48103 60 (A)--V 1.23794 2.41918 61 (A)--V 1.36074 2.52800 62 (A)--V 1.41575 2.45066 63 (A)--V 1.43097 2.51438 64 (A)--V 1.46578 2.66776 65 (A)--V 1.47901 2.69099 66 (A)--V 1.50430 2.70669 67 (A)--V 1.52408 2.75838 68 (A)--V 1.60109 2.60805 69 (A)--V 1.72544 3.02782 70 (A)--V 1.79518 3.35579 71 (A)--V 1.83033 3.16957 72 (A)--V 1.86791 3.47403 73 (A)--V 1.93304 3.56456 74 (A)--V 2.09800 3.72301 75 (A)--V 2.12791 3.34761 76 (A)--V 2.15650 3.83531 77 (A)--V 2.16998 3.65148 78 (A)--V 2.17546 3.40069 79 (A)--V 2.20719 3.86689 80 (A)--V 2.31341 3.59929 81 (A)--V 2.34146 3.60801 82 (A)--V 2.39435 3.63546 83 (A)--V 2.49697 4.08059 84 (A)--V 2.51990 4.08153 85 (A)--V 2.60708 4.31358 86 (A)--V 2.63573 4.44071 87 (A)--V 2.69770 4.52818 88 (A)--V 2.71567 4.02157 89 (A)--V 2.78712 4.65758 90 (A)--V 2.82690 4.68707 91 (A)--V 3.04245 5.06360 92 (A)--V 3.33123 5.42798 93 (A)--V 3.88317 10.21009 94 (A)--V 4.02009 10.20987 95 (A)--V 4.15735 10.57047 96 (A)--V 4.18968 10.07384 97 (A)--V 4.23493 10.06148 98 (A)--V 4.48806 9.91707 Total kinetic energy from orbitals= 2.618289811689D+02 Exact polarizability: 61.285 0.000 56.685 0.000 0.000 20.393 Approx polarizability: 103.019 0.000 101.242 0.000 0.000 30.732 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000122982 0.000004081 0.000011581 2 6 -0.000054554 -0.000018150 0.000025370 3 7 0.000065344 0.000004053 -0.000106978 4 6 -0.000177494 0.000003044 0.000042466 5 6 0.000047349 -0.000000986 -0.000027174 6 6 -0.000131526 0.000002941 0.000120954 7 1 0.000003236 -0.000000832 -0.000054604 8 1 0.000016886 -0.000000522 -0.000008376 9 1 0.000045980 -0.000000795 0.000028784 10 1 0.000061798 0.000007167 -0.000032021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177494 RMS 0.000061746 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000123( 1) 0.000004( 11) 0.000012( 21) 2 C -0.000055( 2) -0.000018( 12) 0.000025( 22) 3 N 0.000065( 3) 0.000004( 13) -0.000107( 23) 4 C -0.000177( 4) 0.000003( 14) 0.000042( 24) 5 C 0.000047( 5) -0.000001( 15) -0.000027( 25) 6 C -0.000132( 6) 0.000003( 16) 0.000121( 26) 7 H 0.000003( 7) -0.000001( 17) -0.000055( 27) 8 H 0.000017( 8) -0.000001( 18) -0.000008( 28) 9 H 0.000046( 9) -0.000001( 19) 0.000029( 29) 10 H 0.000062( 10) 0.000007( 20) -0.000032( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000177494 RMS 0.000061746 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. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.6231149741 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 208.6231149741 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) = -264.325542090 A.U. after 9 cycles Convg = 0.8507D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 9.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34442 -14.34441 -10.25966 -10.24541 -10.24540 Alpha occ. eigenvalues -- -10.21251 -0.98899 -0.89283 -0.79642 -0.66018 Alpha occ. eigenvalues -- -0.65964 -0.54100 -0.51489 -0.47286 -0.42731 Alpha occ. eigenvalues -- -0.42175 -0.41425 -0.31907 -0.30471 -0.28896 Alpha occ. eigenvalues -- -0.25533 Alpha virt. eigenvalues -- -0.04200 -0.03000 0.10204 0.12797 0.14503 Alpha virt. eigenvalues -- 0.14919 0.16878 0.23283 0.24149 0.32789 Alpha virt. eigenvalues -- 0.32829 0.38202 0.41580 0.50159 0.54416 Alpha virt. eigenvalues -- 0.57577 0.57744 0.58474 0.58964 0.61257 Alpha virt. eigenvalues -- 0.62589 0.65438 0.66533 0.67130 0.79148 Alpha virt. eigenvalues -- 0.80825 0.81982 0.84186 0.85629 0.85814 Alpha virt. eigenvalues -- 0.88119 0.91516 0.94388 0.95516 1.07404 Alpha virt. eigenvalues -- 1.09543 1.17160 1.18250 1.23830 1.36124 Alpha virt. eigenvalues -- 1.41502 1.43103 1.46642 1.47934 1.50457 Alpha virt. eigenvalues -- 1.52379 1.60135 1.72524 1.79557 1.83063 Alpha virt. eigenvalues -- 1.86863 1.93415 2.09823 2.12837 2.15701 Alpha virt. eigenvalues -- 2.17003 2.17615 2.20762 2.31384 2.34159 Alpha virt. eigenvalues -- 2.39437 2.49687 2.51983 2.60764 2.63648 Alpha virt. eigenvalues -- 2.69784 2.71569 2.78762 2.82697 3.04229 Alpha virt. eigenvalues -- 3.33151 3.88264 4.02067 4.15765 4.19069 Alpha virt. eigenvalues -- 4.23421 4.48914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.710537 0.444576 -0.049672 -0.038358 -0.030190 0.463068 2 C 0.444576 4.709918 0.444581 -0.065400 -0.040745 -0.065399 3 N -0.049672 0.444581 6.710535 0.463064 -0.030190 -0.038357 4 C -0.038358 -0.065400 0.463064 4.765596 0.492388 -0.026906 5 C -0.030190 -0.040745 -0.030190 0.492388 5.032314 0.492384 6 C 0.463068 -0.065399 -0.038357 -0.026906 0.492384 4.765594 7 H -0.000344 0.005468 -0.052405 0.381299 -0.063200 0.003836 8 H 0.004040 0.000451 0.004040 -0.033990 0.349402 -0.033990 9 H -0.052404 0.005468 -0.000344 0.003836 -0.063201 0.381299 10 H -0.067556 0.392262 -0.067556 0.005642 0.000009 0.005642 7 8 9 10 1 N -0.000344 0.004040 -0.052404 -0.067556 2 C 0.005468 0.000451 0.005468 0.392262 3 N -0.052405 0.004040 -0.000344 -0.067556 4 C 0.381299 -0.033990 0.003836 0.005642 5 C -0.063200 0.349402 -0.063201 0.000009 6 C 0.003836 -0.033990 0.381299 0.005642 7 H 0.566563 -0.002224 -0.000164 -0.000182 8 H -0.002224 0.553194 -0.002224 0.000033 9 H -0.000164 -0.002224 0.566564 -0.000182 10 H -0.000182 0.000033 -0.000182 0.583973 Mulliken atomic charges: 1 1 N -0.383697 2 C 0.168817 3 N -0.383696 4 C 0.052828 5 C -0.138971 6 C 0.052830 7 H 0.161353 8 H 0.161269 9 H 0.161353 10 H 0.147915 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.383697 2 C 0.316732 3 N -0.383696 4 C 0.214181 5 C 0.022297 6 C 0.214182 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.475246 2 C 0.418993 3 N -0.475244 4 C 0.313233 5 C -0.166825 6 C 0.313238 7 H 0.013100 8 H 0.047441 9 H 0.013098 10 H -0.001787 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.475246 2 C 0.417206 3 N -0.475244 4 C 0.326333 5 C -0.119384 6 C 0.326336 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 410.1503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5893 Y= 0.0000 Z= 0.0000 Tot= 2.5893 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3630 YY= -36.4619 ZZ= -35.1390 XY= -0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6250 YY= -2.4739 ZZ= -1.1510 XY= -0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2439 YYY= 0.0003 ZZZ= 0.0000 XYY= -13.1892 XXY= -0.0002 XXZ= 0.0003 XZZ= 1.1549 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -226.0636 YYYY= -251.5943 ZZZZ= -33.4802 XXXY= -0.0005 XXXZ= 0.0013 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -89.1915 XXZZ= -51.1867 YYZZ= -49.3843 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.086231149741D+02 E-N=-1.030999509390D+03 KE= 2.618280956969D+02 Exact polarizability: 61.221 0.000 56.641 0.000 0.000 20.390 Approx polarizability: 102.780 0.000 101.297 0.000 0.000 30.724 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001144215 -0.000238208 -0.000004079 2 6 -0.001305621 0.000002724 0.000018024 3 7 0.001140524 0.000235768 -0.000004049 4 6 -0.000478048 -0.000142289 -0.000003008 5 6 -0.000173344 0.000002232 0.000000982 6 6 -0.000482551 0.000140168 -0.000002907 7 1 -0.000064448 0.000205423 0.000000826 8 1 0.000119813 -0.000000382 0.000000516 9 1 -0.000063815 -0.000205270 0.000000787 10 1 0.000163274 -0.000000166 -0.000007092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305621 RMS 0.000412001 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. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.6231149741 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 208.6231149741 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) = -264.322129431 A.U. after 9 cycles Convg = 0.8750D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34381 -14.34381 -10.25750 -10.24763 -10.24762 Alpha occ. eigenvalues -- -10.21620 -0.98882 -0.89276 -0.79847 -0.66186 Alpha occ. eigenvalues -- -0.65998 -0.54202 -0.51593 -0.47667 -0.42729 Alpha occ. eigenvalues -- -0.42425 -0.41381 -0.31929 -0.30313 -0.29049 Alpha occ. eigenvalues -- -0.25439 Alpha virt. eigenvalues -- -0.04315 -0.03032 0.09372 0.12712 0.14297 Alpha virt. eigenvalues -- 0.15052 0.16473 0.23163 0.23972 0.32782 Alpha virt. eigenvalues -- 0.32791 0.38035 0.41623 0.50031 0.54013 Alpha virt. eigenvalues -- 0.57246 0.57709 0.58168 0.59147 0.61053 Alpha virt. eigenvalues -- 0.62678 0.65053 0.66445 0.67413 0.79342 Alpha virt. eigenvalues -- 0.80589 0.81492 0.83910 0.86035 0.86079 Alpha virt. eigenvalues -- 0.88304 0.91488 0.94509 0.95129 1.07324 Alpha virt. eigenvalues -- 1.09102 1.17016 1.18242 1.23756 1.36020 Alpha virt. eigenvalues -- 1.41648 1.43092 1.46513 1.47864 1.50403 Alpha virt. eigenvalues -- 1.52437 1.60084 1.72560 1.79478 1.83000 Alpha virt. eigenvalues -- 1.86716 1.93194 2.09775 2.12742 2.15597 Alpha virt. eigenvalues -- 2.16992 2.17475 2.20675 2.31298 2.34132 Alpha virt. eigenvalues -- 2.39433 2.49706 2.51993 2.60653 2.63496 Alpha virt. eigenvalues -- 2.69753 2.71564 2.78661 2.82682 3.04259 Alpha virt. eigenvalues -- 3.33093 3.88366 4.01946 4.15703 4.18864 Alpha virt. eigenvalues -- 4.23563 4.48696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.700893 0.440187 -0.048021 -0.039281 -0.029460 0.465536 2 C 0.440187 4.712123 0.440193 -0.063593 -0.042108 -0.063593 3 N -0.048021 0.440193 6.700891 0.465532 -0.029460 -0.039281 4 C -0.039281 -0.063593 0.465532 4.767779 0.486572 -0.026442 5 C -0.029460 -0.042108 -0.029460 0.486572 5.058455 0.486567 6 C 0.465536 -0.063593 -0.039281 -0.026442 0.486567 4.767778 7 H -0.000377 0.005631 -0.052603 0.381175 -0.067653 0.003811 8 H 0.004159 0.000458 0.004159 -0.035513 0.344727 -0.035513 9 H -0.052603 0.005631 -0.000377 0.003811 -0.067654 0.381175 10 H -0.065077 0.394257 -0.065077 0.005603 0.000020 0.005603 7 8 9 10 1 N -0.000377 0.004159 -0.052603 -0.065077 2 C 0.005631 0.000458 0.005631 0.394257 3 N -0.052603 0.004159 -0.000377 -0.065077 4 C 0.381175 -0.035513 0.003811 0.005603 5 C -0.067653 0.344727 -0.067654 0.000020 6 C 0.003811 -0.035513 0.381175 0.005603 7 H 0.580928 -0.002244 -0.000171 -0.000174 8 H -0.002244 0.582617 -0.002244 0.000033 9 H -0.000171 -0.002244 0.580929 -0.000174 10 H -0.000174 0.000033 -0.000174 0.555313 Mulliken atomic charges: 1 1 N -0.375955 2 C 0.170814 3 N -0.375955 4 C 0.054357 5 C -0.140007 6 C 0.054359 7 H 0.151676 8 H 0.139361 9 H 0.151676 10 H 0.169674 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.375955 2 C 0.340487 3 N -0.375955 4 C 0.206033 5 C -0.000646 6 C 0.206035 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.468738 2 C 0.422691 3 N -0.468737 4 C 0.314262 5 C -0.169840 6 C 0.314267 7 H 0.004728 8 H 0.029100 9 H 0.004727 10 H 0.017539 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.468738 2 C 0.440230 3 N -0.468737 4 C 0.318991 5 C -0.140740 6 C 0.318994 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 410.2873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0006 Y= 0.0000 Z= 0.0000 Tot= 2.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4220 YY= -36.5784 ZZ= -35.1478 XY= -0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6274 YY= -2.5290 ZZ= -1.0984 XY= -0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9905 YYY= 0.0003 ZZZ= 0.0000 XYY= -12.3878 XXY= -0.0002 XXZ= 0.0003 XZZ= 1.4730 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -226.5296 YYYY= -252.8545 ZZZZ= -33.5065 XXXY= -0.0005 XXXZ= 0.0013 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -89.5904 XXZZ= -51.2249 YYZZ= -49.4328 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.086231149741D+02 E-N=-1.030963586773D+03 KE= 2.618298502825D+02 Exact polarizability: 61.356 0.000 56.729 0.000 0.000 20.399 Approx polarizability: 103.280 0.000 101.188 0.000 0.000 30.741 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001349266 0.000113297 -0.000004123 2 6 0.001426147 0.000002712 0.000018292 3 7 -0.001352926 -0.000115736 -0.000004093 4 6 0.000836609 0.000223310 -0.000003011 5 6 0.000065368 0.000002202 0.000000969 6 6 0.000832140 -0.000225399 -0.000002911 7 1 -0.000000097 -0.000117667 0.000000829 8 1 -0.000197628 -0.000000370 0.000000521 9 1 0.000000538 0.000117814 0.000000791 10 1 -0.000260886 -0.000000163 -0.000007264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426147 RMS 0.000494761 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. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.6231149741 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 208.6231149741 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) = -264.323827533 A.U. after 9 cycles Convg = 0.6405D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34509 -14.34312 -10.25857 -10.24777 -10.24526 Alpha occ. eigenvalues -- -10.21436 -0.98890 -0.89279 -0.79744 -0.66124 Alpha occ. eigenvalues -- -0.65959 -0.54150 -0.51541 -0.47475 -0.42730 Alpha occ. eigenvalues -- -0.42310 -0.41394 -0.31916 -0.30397 -0.28973 Alpha occ. eigenvalues -- -0.25480 Alpha virt. eigenvalues -- -0.04258 -0.03014 0.09767 0.12754 0.14544 Alpha virt. eigenvalues -- 0.14935 0.16600 0.23224 0.24066 0.32780 Alpha virt. eigenvalues -- 0.32815 0.38117 0.41601 0.50097 0.54210 Alpha virt. eigenvalues -- 0.57498 0.57634 0.58328 0.59049 0.61159 Alpha virt. eigenvalues -- 0.62637 0.65246 0.66490 0.67272 0.79240 Alpha virt. eigenvalues -- 0.80676 0.81787 0.84030 0.85607 0.86177 Alpha virt. eigenvalues -- 0.88216 0.91491 0.94447 0.95326 1.07362 Alpha virt. eigenvalues -- 1.09328 1.17084 1.18249 1.23793 1.36072 Alpha virt. eigenvalues -- 1.41574 1.43098 1.46576 1.47901 1.50430 Alpha virt. eigenvalues -- 1.52409 1.60110 1.72541 1.79520 1.83032 Alpha virt. eigenvalues -- 1.86790 1.93304 2.09799 2.12790 2.15649 Alpha virt. eigenvalues -- 2.16997 2.17545 2.20719 2.31340 2.34145 Alpha virt. eigenvalues -- 2.39436 2.49694 2.51991 2.60708 2.63572 Alpha virt. eigenvalues -- 2.69769 2.71566 2.78712 2.82689 3.04245 Alpha virt. eigenvalues -- 3.33122 3.88315 4.02008 4.15733 4.18968 Alpha virt. eigenvalues -- 4.23492 4.48805 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.717055 0.439050 -0.048827 -0.039259 -0.029862 0.464748 2 C 0.439050 4.711108 0.445542 -0.063769 -0.041442 -0.065188 3 N -0.048827 0.445542 6.694553 0.463885 -0.029777 -0.038389 4 C -0.039259 -0.063769 0.463885 4.766208 0.486764 -0.026666 5 C -0.029862 -0.041442 -0.029777 0.486764 5.045242 0.492174 6 C 0.464748 -0.065188 -0.038389 -0.026666 0.492174 4.767177 7 H -0.000362 0.005604 -0.051449 0.382510 -0.064893 0.003798 8 H 0.004122 0.000455 0.004075 -0.033804 0.347217 -0.035682 9 H -0.053593 0.005490 -0.000359 0.003849 -0.065906 0.379805 10 H -0.067158 0.393382 -0.065476 0.005686 0.000014 0.005565 7 8 9 10 1 N -0.000362 0.004122 -0.053593 -0.067158 2 C 0.005604 0.000455 0.005490 0.393382 3 N -0.051449 0.004075 -0.000359 -0.065476 4 C 0.382510 -0.033804 0.003849 0.005686 5 C -0.064893 0.347217 -0.065906 0.000014 6 C 0.003798 -0.035682 0.379805 0.005565 7 H 0.561222 -0.002181 -0.000167 -0.000171 8 H -0.002181 0.567650 -0.002289 0.000033 9 H -0.000167 -0.002289 0.586514 -0.000186 10 H -0.000171 0.000033 -0.000186 0.569442 Mulliken atomic charges: 1 1 N -0.385914 2 C 0.169767 3 N -0.373779 4 C 0.054596 5 C -0.139532 6 C 0.052657 7 H 0.166088 8 H 0.150406 9 H 0.146842 10 H 0.158869 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.385914 2 C 0.328636 3 N -0.373779 4 C 0.220684 5 C 0.010874 6 C 0.199499 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.479939 2 C 0.420853 3 N -0.464136 4 C 0.314141 5 C -0.168378 6 C 0.313430 7 H 0.017304 8 H 0.038353 9 H 0.000441 10 H 0.007932 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.479939 2 C 0.428784 3 N -0.464136 4 C 0.331445 5 C -0.130025 6 C 0.313871 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 410.2182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2950 Y= -0.2723 Z= 0.0000 Tot= 2.3111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3901 YY= -36.5218 ZZ= -35.1434 XY= 0.0868 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6284 YY= -2.5034 ZZ= -1.1250 XY= 0.0868 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3726 YYY= -1.2922 ZZZ= 0.0000 XYY= -12.7872 XXY= -0.4162 XXZ= 0.0003 XZZ= 1.3140 YZZ= -0.1472 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -226.2637 YYYY= -252.2405 ZZZZ= -33.4933 XXXY= 0.2462 XXXZ= 0.0013 YYYX= 0.7172 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -89.3929 XXZZ= -51.2044 YYZZ= -49.4095 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0433 N-N= 2.086231149741D+02 E-N=-1.030981642511D+03 KE= 2.618289740256D+02 Exact polarizability: 61.284 -0.044 56.687 0.000 0.000 20.394 Approx polarizability: 103.020 0.045 101.246 0.000 0.000 30.733 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000070535 0.000871165 -0.000004088 2 6 0.000058829 -0.000774844 0.000018162 3 7 -0.000125657 0.000978229 -0.000004086 4 6 0.000295471 -0.000964562 -0.000003015 5 6 -0.000059199 0.000967685 0.000000976 6 6 0.000055945 -0.001057800 -0.000002904 7 1 0.000104020 0.000157419 0.000000836 8 1 -0.000019661 -0.000159344 0.000000518 9 1 -0.000170744 0.000095206 0.000000781 10 1 -0.000068468 -0.000113154 -0.000007180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057800 RMS 0.000429638 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. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.6231149741 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 208.6231149741 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) = -264.323827565 A.U. after 9 cycles Convg = 0.6411D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34509 -14.34312 -10.25857 -10.24777 -10.24526 Alpha occ. eigenvalues -- -10.21436 -0.98890 -0.89279 -0.79744 -0.66124 Alpha occ. eigenvalues -- -0.65959 -0.54150 -0.51541 -0.47475 -0.42730 Alpha occ. eigenvalues -- -0.42310 -0.41394 -0.31916 -0.30397 -0.28973 Alpha occ. eigenvalues -- -0.25480 Alpha virt. eigenvalues -- -0.04258 -0.03014 0.09767 0.12754 0.14544 Alpha virt. eigenvalues -- 0.14935 0.16601 0.23224 0.24066 0.32780 Alpha virt. eigenvalues -- 0.32815 0.38117 0.41601 0.50097 0.54210 Alpha virt. eigenvalues -- 0.57498 0.57633 0.58328 0.59049 0.61159 Alpha virt. eigenvalues -- 0.62637 0.65246 0.66490 0.67272 0.79240 Alpha virt. eigenvalues -- 0.80676 0.81787 0.84030 0.85607 0.86177 Alpha virt. eigenvalues -- 0.88216 0.91491 0.94447 0.95326 1.07362 Alpha virt. eigenvalues -- 1.09328 1.17084 1.18249 1.23793 1.36072 Alpha virt. eigenvalues -- 1.41574 1.43098 1.46576 1.47901 1.50430 Alpha virt. eigenvalues -- 1.52409 1.60110 1.72541 1.79520 1.83032 Alpha virt. eigenvalues -- 1.86790 1.93304 2.09799 2.12790 2.15649 Alpha virt. eigenvalues -- 2.16997 2.17545 2.20719 2.31340 2.34145 Alpha virt. eigenvalues -- 2.39436 2.49694 2.51991 2.60708 2.63572 Alpha virt. eigenvalues -- 2.69769 2.71566 2.78712 2.82689 3.04245 Alpha virt. eigenvalues -- 3.33122 3.88315 4.02008 4.15733 4.18968 Alpha virt. eigenvalues -- 4.23492 4.48805 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.694556 0.445537 -0.048827 -0.038389 -0.029777 0.463889 2 C 0.445537 4.711108 0.439056 -0.065189 -0.041442 -0.063768 3 N -0.048827 0.439056 6.717053 0.464744 -0.029862 -0.039259 4 C -0.038389 -0.065189 0.464744 4.767179 0.492179 -0.026666 5 C -0.029777 -0.041442 -0.029862 0.492179 5.045242 0.486760 6 C 0.463889 -0.063768 -0.039259 -0.026666 0.486760 4.766206 7 H -0.000359 0.005490 -0.053593 0.379805 -0.065906 0.003849 8 H 0.004075 0.000455 0.004122 -0.035682 0.347217 -0.033804 9 H -0.051449 0.005604 -0.000362 0.003798 -0.064893 0.382510 10 H -0.065476 0.393382 -0.067158 0.005565 0.000014 0.005686 7 8 9 10 1 N -0.000359 0.004075 -0.051449 -0.065476 2 C 0.005490 0.000455 0.005604 0.393382 3 N -0.053593 0.004122 -0.000362 -0.067158 4 C 0.379805 -0.035682 0.003798 0.005565 5 C -0.065906 0.347217 -0.064893 0.000014 6 C 0.003849 -0.033804 0.382510 0.005686 7 H 0.586513 -0.002290 -0.000167 -0.000186 8 H -0.002290 0.567649 -0.002181 0.000033 9 H -0.000167 -0.002181 0.561223 -0.000171 10 H -0.000186 0.000033 -0.000171 0.569442 Mulliken atomic charges: 1 1 N -0.373780 2 C 0.169766 3 N -0.385914 4 C 0.052656 5 C -0.139532 6 C 0.054598 7 H 0.146843 8 H 0.150406 9 H 0.166088 10 H 0.158869 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.373780 2 C 0.328635 3 N -0.385914 4 C 0.199498 5 C 0.010874 6 C 0.220685 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.464138 2 C 0.420853 3 N -0.479937 4 C 0.313425 5 C -0.168377 6 C 0.314145 7 H 0.000443 8 H 0.038353 9 H 0.017302 10 H 0.007931 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.464138 2 C 0.428784 3 N -0.479937 4 C 0.313868 5 C -0.130024 6 C 0.331448 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 410.2182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2950 Y= 0.2723 Z= 0.0000 Tot= 2.3111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3901 YY= -36.5218 ZZ= -35.1434 XY= -0.0869 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6284 YY= -2.5034 ZZ= -1.1250 XY= -0.0869 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3726 YYY= 1.2928 ZZZ= 0.0000 XYY= -12.7872 XXY= 0.4158 XXZ= 0.0003 XZZ= 1.3140 YZZ= 0.1472 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -226.2637 YYYY= -252.2404 ZZZZ= -33.4933 XXXY= -0.2473 XXXZ= 0.0013 YYYX= -0.7169 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -89.3930 XXZZ= -51.2044 YYZZ= -49.4095 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0433 N-N= 2.086231149741D+02 E-N=-1.030981643052D+03 KE= 2.618289740378D+02 Exact polarizability: 61.284 0.044 56.687 0.000 0.000 20.394 Approx polarizability: 103.020 -0.045 101.246 0.000 0.000 30.733 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000121972 -0.000980666 -0.000004116 2 6 0.000058810 0.000780280 0.000018162 3 7 -0.000074200 -0.000873608 -0.000004059 4 6 0.000060437 0.001055686 -0.000003004 5 6 -0.000059227 -0.000963251 0.000000976 6 6 0.000290991 0.000962466 -0.000002914 7 1 -0.000171376 -0.000095046 0.000000819 8 1 -0.000019654 0.000158592 0.000000518 9 1 0.000104655 -0.000157278 0.000000797 10 1 -0.000068462 0.000112826 -0.000007180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055686 RMS 0.000429556 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. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.6231149741 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 208.6231149741 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) = -264.323762747 A.U. after 9 cycles Convg = 0.1883D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 46.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34410 -14.34410 -10.25857 -10.24651 -10.24651 Alpha occ. eigenvalues -- -10.21435 -0.98889 -0.89279 -0.79742 -0.66101 Alpha occ. eigenvalues -- -0.65980 -0.54147 -0.51541 -0.47475 -0.42728 Alpha occ. eigenvalues -- -0.42299 -0.41407 -0.31917 -0.30392 -0.28972 Alpha occ. eigenvalues -- -0.25485 Alpha virt. eigenvalues -- -0.04257 -0.03014 0.09801 0.12753 0.14609 Alpha virt. eigenvalues -- 0.14899 0.16546 0.23228 0.24060 0.32786 Alpha virt. eigenvalues -- 0.32810 0.38118 0.41600 0.50100 0.54211 Alpha virt. eigenvalues -- 0.57462 0.57673 0.58318 0.59060 0.61156 Alpha virt. eigenvalues -- 0.62637 0.65243 0.66489 0.67272 0.79246 Alpha virt. eigenvalues -- 0.80737 0.81737 0.84031 0.85832 0.85948 Alpha virt. eigenvalues -- 0.88214 0.91487 0.94449 0.95324 1.07364 Alpha virt. eigenvalues -- 1.09325 1.17087 1.18246 1.23794 1.36074 Alpha virt. eigenvalues -- 1.41575 1.43097 1.46578 1.47901 1.50430 Alpha virt. eigenvalues -- 1.52408 1.60109 1.72544 1.79518 1.83033 Alpha virt. eigenvalues -- 1.86791 1.93304 2.09800 2.12791 2.15650 Alpha virt. eigenvalues -- 2.16998 2.17546 2.20719 2.31341 2.34146 Alpha virt. eigenvalues -- 2.39435 2.49697 2.51990 2.60708 2.63573 Alpha virt. eigenvalues -- 2.69770 2.71567 2.78712 2.82690 3.04244 Alpha virt. eigenvalues -- 3.33123 3.88316 4.02009 4.15735 4.18967 Alpha virt. eigenvalues -- 4.23493 4.48805 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.705756 0.442341 -0.048831 -0.038825 -0.029815 0.464296 2 C 0.442341 4.711024 0.442346 -0.064479 -0.041447 -0.064479 3 N -0.048831 0.442346 6.705754 0.464292 -0.029815 -0.038825 4 C -0.038825 -0.064479 0.464292 4.766635 0.489493 -0.026658 5 C -0.029815 -0.041447 -0.029815 0.489493 5.045231 0.489488 6 C 0.464296 -0.064479 -0.038825 -0.026658 0.489488 4.766634 7 H -0.000361 0.005550 -0.052507 0.381259 -0.065403 0.003824 8 H 0.004099 0.000454 0.004099 -0.034744 0.347215 -0.034744 9 H -0.052507 0.005550 -0.000361 0.003824 -0.065403 0.381259 10 H -0.066309 0.393383 -0.066309 0.005625 0.000014 0.005625 7 8 9 10 1 N -0.000361 0.004099 -0.052507 -0.066309 2 C 0.005550 0.000454 0.005550 0.393383 3 N -0.052507 0.004099 -0.000361 -0.066309 4 C 0.381259 -0.034744 0.003824 0.005625 5 C -0.065403 0.347215 -0.065403 0.000014 6 C 0.003824 -0.034744 0.381259 0.005625 7 H 0.573690 -0.002235 -0.000167 -0.000178 8 H -0.002235 0.567657 -0.002235 0.000033 9 H -0.000167 -0.002235 0.573691 -0.000178 10 H -0.000178 0.000033 -0.000178 0.569426 Mulliken atomic charges: 1 1 N -0.379843 2 C 0.169758 3 N -0.379843 4 C 0.053580 5 C -0.139558 6 C 0.053582 7 H 0.156528 8 H 0.150400 9 H 0.156527 10 H 0.158870 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.379843 2 C 0.328628 3 N -0.379843 4 C 0.210108 5 C 0.010842 6 C 0.210109 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.472008 2 C 0.420793 3 N -0.472007 4 C 0.313748 5 C -0.168422 6 C 0.313753 7 H 0.008929 8 H 0.038349 9 H 0.008927 10 H 0.007938 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.472008 2 C 0.428731 3 N -0.472007 4 C 0.322677 5 C -0.130073 6 C 0.322680 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 410.2168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2951 Y= 0.0000 Z= -0.0980 Tot= 2.2972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3899 YY= -36.5200 ZZ= -35.1435 XY= -0.0001 XZ= 0.0007 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6279 YY= -2.5022 ZZ= -1.1257 XY= -0.0001 XZ= 0.0007 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3723 YYY= 0.0003 ZZZ= -0.1137 XYY= -12.7894 XXY= -0.0002 XXZ= -0.1480 XZZ= 1.3139 YZZ= 0.0000 YYZ= -0.1473 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -226.2632 YYYY= -252.2219 ZZZZ= -33.4935 XXXY= -0.0005 XXXZ= 0.0013 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0048 ZZZY= 0.0000 XXYY= -89.3887 XXZZ= -51.2045 YYZZ= -49.4085 XXYZ= 0.0000 YYXZ= 0.0072 ZZXY= 0.0000 N-N= 2.086231149741D+02 E-N=-1.030981774023D+03 KE= 2.618289614945D+02 Exact polarizability: 61.283 0.000 56.685 -0.004 0.000 20.394 Approx polarizability: 103.019 0.000 101.242 -0.024 0.000 30.733 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000103734 -0.000066883 0.000499154 2 6 0.000060783 0.000002720 -0.000224140 3 7 -0.000107406 0.000064442 0.000499185 4 6 0.000176731 0.000044030 -0.000114285 5 6 -0.000054102 0.000002218 0.000109502 6 6 0.000172249 -0.000046135 -0.000114189 7 1 -0.000028437 0.000046130 -0.000143753 8 1 -0.000019587 -0.000000376 -0.000216512 9 1 -0.000027804 -0.000045980 -0.000143789 10 1 -0.000068694 -0.000000165 -0.000151174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499185 RMS 0.000164438 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. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.6231149741 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 The nuclear repulsion energy is now 208.6231149741 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) = -264.323762753 A.U. after 9 cycles Convg = 0.1863D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 98 NOA= 21 NOB= 21 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. 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= 7.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 46.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34410 -14.34410 -10.25857 -10.24651 -10.24651 Alpha occ. eigenvalues -- -10.21435 -0.98889 -0.89279 -0.79742 -0.66101 Alpha occ. eigenvalues -- -0.65980 -0.54147 -0.51541 -0.47475 -0.42728 Alpha occ. eigenvalues -- -0.42299 -0.41407 -0.31917 -0.30392 -0.28972 Alpha occ. eigenvalues -- -0.25485 Alpha virt. eigenvalues -- -0.04257 -0.03014 0.09801 0.12753 0.14609 Alpha virt. eigenvalues -- 0.14899 0.16546 0.23228 0.24060 0.32786 Alpha virt. eigenvalues -- 0.32810 0.38118 0.41600 0.50100 0.54211 Alpha virt. eigenvalues -- 0.57463 0.57673 0.58318 0.59060 0.61156 Alpha virt. eigenvalues -- 0.62637 0.65243 0.66489 0.67272 0.79246 Alpha virt. eigenvalues -- 0.80737 0.81737 0.84031 0.85832 0.85948 Alpha virt. eigenvalues -- 0.88214 0.91487 0.94449 0.95324 1.07364 Alpha virt. eigenvalues -- 1.09325 1.17087 1.18246 1.23794 1.36074 Alpha virt. eigenvalues -- 1.41575 1.43097 1.46578 1.47901 1.50430 Alpha virt. eigenvalues -- 1.52408 1.60109 1.72544 1.79518 1.83033 Alpha virt. eigenvalues -- 1.86791 1.93304 2.09800 2.12791 2.15650 Alpha virt. eigenvalues -- 2.16998 2.17546 2.20719 2.31341 2.34146 Alpha virt. eigenvalues -- 2.39435 2.49697 2.51990 2.60708 2.63573 Alpha virt. eigenvalues -- 2.69770 2.71567 2.78712 2.82690 3.04244 Alpha virt. eigenvalues -- 3.33123 3.88316 4.02009 4.15735 4.18967 Alpha virt. eigenvalues -- 4.23493 4.48805 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.705756 0.442340 -0.048831 -0.038825 -0.029815 0.464296 2 C 0.442340 4.711029 0.442346 -0.064479 -0.041447 -0.064479 3 N -0.048831 0.442346 6.705753 0.464292 -0.029815 -0.038825 4 C -0.038825 -0.064479 0.464292 4.766635 0.489493 -0.026658 5 C -0.029815 -0.041447 -0.029815 0.489493 5.045231 0.489488 6 C 0.464296 -0.064479 -0.038825 -0.026658 0.489488 4.766633 7 H -0.000361 0.005550 -0.052507 0.381259 -0.065403 0.003824 8 H 0.004099 0.000454 0.004099 -0.034744 0.347215 -0.034744 9 H -0.052507 0.005550 -0.000361 0.003824 -0.065403 0.381259 10 H -0.066309 0.393383 -0.066309 0.005625 0.000014 0.005625 7 8 9 10 1 N -0.000361 0.004099 -0.052507 -0.066309 2 C 0.005550 0.000454 0.005550 0.393383 3 N -0.052507 0.004099 -0.000361 -0.066309 4 C 0.381259 -0.034744 0.003824 0.005625 5 C -0.065403 0.347215 -0.065403 0.000014 6 C 0.003824 -0.034744 0.381259 0.005625 7 H 0.573690 -0.002235 -0.000167 -0.000178 8 H -0.002235 0.567658 -0.002235 0.000033 9 H -0.000167 -0.002235 0.573691 -0.000178 10 H -0.000178 0.000033 -0.000178 0.569423 Mulliken atomic charges: 1 1 N -0.379843 2 C 0.169754 3 N -0.379842 4 C 0.053580 5 C -0.139558 6 C 0.053582 7 H 0.156528 8 H 0.150400 9 H 0.156527 10 H 0.158872 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.379843 2 C 0.328626 3 N -0.379842 4 C 0.210108 5 C 0.010841 6 C 0.210109 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.472008 2 C 0.420790 3 N -0.472006 4 C 0.313748 5 C -0.168422 6 C 0.313753 7 H 0.008929 8 H 0.038349 9 H 0.008927 10 H 0.007939 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.472008 2 C 0.428729 3 N -0.472006 4 C 0.322677 5 C -0.130073 6 C 0.322680 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 410.2168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2951 Y= 0.0000 Z= 0.0980 Tot= 2.2972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3899 YY= -36.5200 ZZ= -35.1435 XY= -0.0001 XZ= -0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6279 YY= -2.5022 ZZ= -1.1257 XY= -0.0001 XZ= -0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3724 YYY= 0.0003 ZZZ= 0.1138 XYY= -12.7894 XXY= -0.0002 XXZ= 0.1486 XZZ= 1.3139 YZZ= 0.0000 YYZ= 0.1473 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -226.2630 YYYY= -252.2219 ZZZZ= -33.4935 XXXY= -0.0005 XXXZ= 0.0013 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -0.0046 ZZZY= 0.0000 XXYY= -89.3887 XXZZ= -51.2045 YYZZ= -49.4085 XXYZ= 0.0000 YYXZ= -0.0074 ZZXY= 0.0000 N-N= 2.086231149741D+02 E-N=-1.030981775832D+03 KE= 2.618289618913D+02 Exact polarizability: 61.283 0.000 56.685 0.005 0.000 20.394 Approx polarizability: 103.019 0.000 101.242 0.024 0.000 30.733 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000103769 -0.000066842 -0.000507357 2 6 0.000060855 0.000002720 0.000260459 3 7 -0.000107442 0.000064400 -0.000507329 4 6 0.000176726 0.000044005 0.000108267 5 6 -0.000054085 0.000002218 -0.000107551 6 6 0.000172243 -0.000046110 0.000108371 7 1 -0.000028439 0.000046137 0.000145408 8 1 -0.000019594 -0.000000376 0.000217548 9 1 -0.000027806 -0.000045987 0.000145367 10 1 -0.000068689 -0.000000165 0.000136817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507357 RMS 0.000167277 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.2366916198D-05 Isotropic polarizability= 46.12 Bohr**3. 1 2 3 1 0.612848D+02 2 -0.621522D-04 0.566856D+02 3 0.172945D-03 0.000000D+00 0.203939D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.0931961831D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 6.5378049441D-04 Max difference in off-diagonal hyperpolarizabilities= 4.2017995904D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.357981D+02 K= 2 block: 1 2 1 0.670235D-03 2 -0.233180D+02 0.110238D-02 K= 3 block: 1 2 3 1 0.240661D-02 2 -0.112011D-04 0.629598D-03 3 -0.237875D+01 0.554695D-04 -0.161856D-02 Full mass-weighted force constant matrix: Low frequencies --- -0.0012 -0.0009 -0.0004 5.5496 11.2843 12.2283 Low frequencies --- 354.6537 410.0592 632.6295 Diagonal vibrational polarizability: 1.7111424 1.9839526 2.4151184 Diagonal vibrational hyperpolarizability: 5.7752848 0.0003088 0.0007205 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 -- 354.6536 410.0592 632.6294 Red. masses -- 2.6407 4.1289 7.9725 Frc consts -- 0.1957 0.4091 1.8799 IR Inten -- 3.1428 0.0000 11.3192 Raman Activ -- 0.2079 1.3724 3.2173 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 0.10 0.00 0.00 0.27 0.25 0.28 0.00 2 6 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.14 0.00 3 7 0.00 0.00 0.10 0.00 0.00 -0.27 -0.25 0.28 0.00 4 6 0.00 0.00 0.11 0.00 0.00 0.23 -0.23 -0.26 0.00 5 6 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 -0.21 0.00 6 6 0.00 0.00 0.11 0.00 0.00 -0.23 0.23 -0.26 0.00 7 1 0.00 0.00 0.38 0.00 0.00 0.61 0.03 -0.40 0.00 8 1 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 0.25 0.00 9 1 0.00 0.00 0.38 0.00 0.00 -0.61 -0.03 -0.40 0.00 10 1 0.00 0.00 -0.59 0.00 0.00 0.00 0.00 -0.19 0.00 4 5 6 A A A Frequencies -- 696.5190 738.3206 825.0424 Red. masses -- 7.3390 1.7214 1.7662 Frc consts -- 2.0977 0.5529 0.7083 IR Inten -- 3.8675 33.3256 2.3614 Raman Activ -- 5.8395 0.0159 1.9963 Depolar (P) -- 0.7348 0.7500 0.7500 Depolar (U) -- 0.8472 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.26 0.00 0.00 0.00 0.11 0.00 0.00 -0.10 2 6 0.35 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.10 3 7 0.02 0.26 0.00 0.00 0.00 0.11 0.00 0.00 -0.10 4 6 -0.02 0.26 0.00 0.00 0.00 -0.07 0.00 0.00 0.13 5 6 -0.40 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.01 6 6 -0.02 -0.26 0.00 0.00 0.00 -0.07 0.00 0.00 0.13 7 1 0.26 0.12 0.00 0.00 0.00 -0.52 0.00 0.00 -0.29 8 1 -0.40 0.00 0.00 0.00 0.00 -0.32 0.00 0.00 -0.87 9 1 0.26 -0.12 0.00 0.00 0.00 -0.52 0.00 0.00 -0.29 10 1 0.36 0.00 0.00 0.00 0.00 -0.54 0.00 0.00 -0.04 7 8 9 A A A Frequencies -- 978.1733 1000.9590 1012.1492 Red. masses -- 1.3611 1.3791 9.9067 Frc consts -- 0.7673 0.8141 5.9795 IR Inten -- 0.1438 0.0000 5.0252 Raman Activ -- 1.3674 3.1708 16.6489 Depolar (P) -- 0.7500 0.7500 0.1182 Depolar (U) -- 0.8571 0.8571 0.2115 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.02 0.00 0.00 -0.02 0.24 0.43 0.00 2 6 0.00 0.00 0.13 0.00 0.00 0.00 0.05 0.00 0.00 3 7 0.00 0.00 -0.02 0.00 0.00 0.02 0.24 -0.43 0.00 4 6 0.00 0.00 0.04 0.00 0.00 -0.13 -0.04 0.04 0.00 5 6 0.00 0.00 -0.10 0.00 0.00 0.00 -0.48 0.00 0.00 6 6 0.00 0.00 0.04 0.00 0.00 0.13 -0.04 -0.04 0.00 7 1 0.00 0.00 -0.25 0.00 0.00 0.70 -0.08 0.05 0.00 8 1 0.00 0.00 0.58 0.00 0.00 0.00 -0.51 0.00 0.00 9 1 0.00 0.00 -0.25 0.00 0.00 -0.70 -0.08 -0.05 0.00 10 1 0.00 0.00 -0.71 0.00 0.00 0.00 0.06 0.00 0.00 10 11 12 A A A Frequencies -- 1020.2223 1085.0573 1101.4340 Red. masses -- 1.4964 3.7337 1.5268 Frc consts -- 0.9177 2.5900 1.0913 IR Inten -- 0.0036 1.0405 2.7280 Raman Activ -- 2.2438 19.0317 1.7071 Depolar (P) -- 0.7500 0.0973 0.7500 Depolar (U) -- 0.8571 0.1773 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.02 -0.02 0.06 0.00 -0.08 -0.04 0.00 2 6 0.00 0.00 0.14 -0.17 0.00 0.00 0.00 0.08 0.00 3 7 0.00 0.00 -0.02 -0.02 -0.06 0.00 0.08 -0.04 0.00 4 6 0.00 0.00 -0.09 0.08 0.30 0.00 -0.04 -0.07 0.00 5 6 0.00 0.00 0.09 0.11 0.00 0.00 0.00 0.09 0.00 6 6 0.00 0.00 -0.09 0.08 -0.30 0.00 0.04 -0.07 0.00 7 1 0.00 0.00 0.49 -0.29 0.51 0.00 0.00 -0.10 0.00 8 1 0.00 0.00 -0.35 0.14 0.00 0.00 0.00 0.92 0.00 9 1 0.00 0.00 0.49 -0.29 -0.51 0.00 0.00 -0.10 0.00 10 1 0.00 0.00 -0.59 -0.19 0.00 0.00 0.00 0.31 0.00 13 14 15 A A A Frequencies -- 1168.5372 1235.6609 1270.6778 Red. masses -- 2.4706 2.5417 2.3170 Frc consts -- 1.9876 2.2865 2.2042 IR Inten -- 2.7515 5.0642 5.1132 Raman Activ -- 5.6135 2.1018 8.8250 Depolar (P) -- 0.3763 0.7500 0.7500 Depolar (U) -- 0.5468 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.05 0.00 0.14 -0.03 0.00 0.09 -0.09 0.00 2 6 0.28 0.00 0.00 0.00 0.05 0.00 0.00 0.25 0.00 3 7 -0.04 -0.05 0.00 -0.14 -0.03 0.00 -0.09 -0.09 0.00 4 6 -0.12 0.00 0.00 0.19 -0.03 0.00 0.04 -0.07 0.00 5 6 0.12 0.00 0.00 0.00 0.12 0.00 0.00 0.07 0.00 6 6 -0.12 0.00 0.00 -0.19 -0.03 0.00 -0.04 -0.07 0.00 7 1 -0.58 0.23 0.00 0.47 -0.18 0.00 -0.47 0.17 0.00 8 1 0.13 0.00 0.00 0.00 0.38 0.00 0.00 -0.45 0.00 9 1 -0.58 -0.23 0.00 -0.47 -0.18 0.00 0.47 0.17 0.00 10 1 0.29 0.00 0.00 0.00 -0.46 0.00 0.00 0.44 0.00 16 17 18 A A A Frequencies -- 1409.3707 1448.9357 1510.5834 Red. masses -- 1.1550 2.1841 1.8663 Frc consts -- 1.3517 2.7016 2.5091 IR Inten -- 0.2708 58.6787 8.6858 Raman Activ -- 0.6989 0.8585 0.7700 Depolar (P) -- 0.7500 0.5349 0.7500 Depolar (U) -- 0.8571 0.6970 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.03 0.00 0.14 -0.11 0.00 -0.08 -0.03 0.00 2 6 0.00 0.02 0.00 -0.12 0.00 0.00 0.00 0.11 0.00 3 7 0.04 0.03 0.00 0.14 0.11 0.00 0.08 -0.03 0.00 4 6 0.05 -0.03 0.00 -0.01 -0.07 0.00 -0.10 -0.04 0.00 5 6 0.00 -0.04 0.00 -0.06 0.00 0.00 0.00 0.17 0.00 6 6 -0.05 -0.03 0.00 -0.01 0.07 0.00 0.10 -0.04 0.00 7 1 -0.41 0.21 0.00 -0.62 0.23 0.00 0.22 -0.21 0.00 8 1 0.00 0.26 0.00 -0.08 0.00 0.00 0.00 -0.52 0.00 9 1 0.41 0.21 0.00 -0.62 -0.23 0.00 -0.22 -0.21 0.00 10 1 0.00 -0.70 0.00 -0.13 0.00 0.00 0.00 -0.69 0.00 19 20 21 A A A Frequencies -- 1625.8721 1627.6861 3175.2624 Red. masses -- 5.3858 4.8675 1.0885 Frc consts -- 8.3882 7.5979 6.4661 IR Inten -- 78.2700 40.1609 12.9149 Raman Activ -- 7.2858 6.6462 133.8596 Depolar (P) -- 0.7500 0.5513 0.3667 Depolar (U) -- 0.8571 0.7108 0.5366 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.15 0.00 -0.19 0.03 0.00 0.00 0.00 0.00 2 6 0.00 -0.32 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 3 7 0.04 0.15 0.00 -0.19 -0.03 0.00 0.00 0.00 0.00 4 6 0.10 -0.20 0.00 0.32 -0.11 0.00 -0.02 -0.05 0.00 5 6 0.00 0.37 0.00 -0.18 0.00 0.00 0.02 0.00 0.00 6 6 -0.10 -0.20 0.00 0.32 0.11 0.00 -0.02 0.05 0.00 7 1 -0.34 -0.01 0.00 -0.49 0.26 0.00 0.30 0.60 0.00 8 1 0.00 -0.43 0.00 -0.21 0.00 0.00 -0.25 0.00 0.00 9 1 0.34 -0.01 0.00 -0.49 -0.26 0.00 0.30 -0.60 0.00 10 1 0.00 0.44 0.00 0.07 0.00 0.00 0.14 0.00 0.00 22 23 24 A A A Frequencies -- 3177.9435 3191.6690 3222.0197 Red. masses -- 1.0918 1.0915 1.0962 Frc consts -- 6.4963 6.5509 6.7053 IR Inten -- 31.8727 24.2829 10.7472 Raman Activ -- 57.2105 114.3298 153.0146 Depolar (P) -- 0.7500 0.2149 0.1815 Depolar (U) -- 0.8571 0.3538 0.3072 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 0.09 0.00 0.00 0.01 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 0.03 0.06 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 6 6 -0.03 0.06 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 1 -0.32 -0.63 0.00 0.04 0.07 0.00 0.08 0.16 0.00 8 1 0.00 0.01 0.00 -0.08 0.00 0.00 0.96 0.00 0.00 9 1 0.31 -0.63 0.00 0.04 -0.07 0.00 0.08 -0.16 0.00 10 1 0.00 0.00 0.00 -0.99 0.00 0.00 -0.05 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 80.03745 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 287.72680 297.53423 585.26102 X 0.00002 1.00000 0.00000 Y 1.00000 -0.00002 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30103 0.29111 0.14799 Rotational constants (GHZ): 6.27241 6.06566 3.08365 Zero-point vibrational energy 202883.3 (Joules/Mol) 48.49027 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 510.27 589.98 910.21 1002.13 1062.28 (Kelvin) 1187.05 1407.37 1440.16 1456.26 1467.87 1561.15 1584.72 1681.26 1777.84 1828.22 2027.77 2084.69 2173.39 2339.26 2341.87 4568.49 4572.35 4592.09 4635.76 Zero-point correction= 0.077274 (Hartree/Particle) Thermal correction to Energy= 0.081456 Thermal correction to Enthalpy= 0.082400 Thermal correction to Gibbs Free Energy= 0.049914 Sum of electronic and zero-point Energies= -264.246452 Sum of electronic and thermal Energies= -264.242270 Sum of electronic and thermal Enthalpies= -264.241326 Sum of electronic and thermal Free Energies= -264.273812 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.115 15.145 68.373 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.054 Rotational 0.889 2.981 25.419 Vibrational 49.337 9.183 3.900 Vibration 1 0.731 1.566 1.145 Vibration 2 0.774 1.448 0.926 Q Log10(Q) Ln(Q) Total Bot 0.109941D-22 -22.958841 -52.864685 Total V=0 0.384356D+13 12.584733 28.977420 Vib (Bot) 0.487511D-35 -35.312016 -81.308921 Vib (Bot) 1 0.518646D+00 -0.285129 -0.656533 Vib (Bot) 2 0.431436D+00 -0.365083 -0.840636 Vib (V=0) 0.170435D+01 0.231559 0.533184 Vib (V=0) 1 0.122041D+01 0.086507 0.199189 Vib (V=0) 2 0.116041D+01 0.064610 0.148771 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281446D+08 7.449395 17.152866 Rotational 0.801272D+05 4.903780 11.291370 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000122982 0.000004081 0.000011581 2 6 -0.000054554 -0.000018150 0.000025370 3 7 0.000065344 0.000004053 -0.000106978 4 6 -0.000177494 0.000003044 0.000042466 5 6 0.000047349 -0.000000986 -0.000027174 6 6 -0.000131526 0.000002941 0.000120954 7 1 0.000003236 -0.000000832 -0.000054604 8 1 0.000016886 -0.000000522 -0.000008376 9 1 0.000045980 -0.000000795 0.000028784 10 1 0.000061798 0.000007167 -0.000032021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177494 RMS 0.000061746 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000123( 1) 0.000004( 11) 0.000012( 21) 2 C -0.000055( 2) -0.000018( 12) 0.000025( 22) 3 N 0.000065( 3) 0.000004( 13) -0.000107( 23) 4 C -0.000177( 4) 0.000003( 14) 0.000042( 24) 5 C 0.000047( 5) -0.000001( 15) -0.000027( 25) 6 C -0.000132( 6) 0.000003( 16) 0.000121( 26) 7 H 0.000003( 7) -0.000001( 17) -0.000055( 27) 8 H 0.000017( 8) -0.000001( 18) -0.000008( 28) 9 H 0.000046( 9) -0.000001( 19) 0.000029( 29) 10 H 0.000062( 10) 0.000007( 20) -0.000032( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000177494 RMS 0.000061746 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 --- 0.01132 0.03192 0.03271 0.05160 0.06708 Eigenvalues --- 0.07170 0.07654 0.12151 0.14504 0.16617 Eigenvalues --- 0.18764 0.20240 0.21914 0.30845 0.32707 Eigenvalues --- 0.52676 0.54209 0.75621 0.80640 0.98293 Eigenvalues --- 1.06243 1.11420 1.26810 1.30265 Angle between quadratic step and forces= 52.45 degrees. Linear search not attempted -- first point. TrRot= -0.000042 -0.000011 0.000022 0.000002 0.000000 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.24813 0.00012 0.00000 0.00014 0.00010 -2.24804 Y1 0.00029 0.00000 0.00000 0.00000 -0.00003 0.00027 Z1 -1.38395 0.00001 0.00000 0.00015 0.00017 -1.38377 X2 -2.19382 -0.00005 0.00000 -0.00011 -0.00015 -2.19397 Y2 0.00053 -0.00002 0.00000 -0.00008 -0.00010 0.00043 Z2 1.14333 0.00003 0.00000 0.00005 0.00007 1.14341 X3 -0.15336 0.00007 0.00000 -0.00004 -0.00008 -0.15344 Y3 0.00021 0.00000 0.00000 0.00000 -0.00002 0.00020 Z3 2.63550 -0.00011 0.00000 -0.00020 -0.00017 2.63533 X4 2.07775 -0.00018 0.00000 -0.00032 -0.00036 2.07739 Y4 -0.00028 0.00000 0.00000 0.00001 0.00001 -0.00027 Z4 1.44153 0.00004 0.00000 -0.00013 -0.00011 1.44142 X5 2.27290 0.00005 0.00000 0.00008 0.00004 2.27294 Y5 -0.00048 0.00000 0.00000 -0.00001 -0.00001 -0.00048 Z5 -1.18454 -0.00003 0.00000 -0.00005 -0.00002 -1.18457 X6 0.00855 -0.00013 0.00000 -0.00007 -0.00011 0.00844 Y6 -0.00020 0.00000 0.00000 0.00001 0.00000 -0.00020 Z6 -2.52883 0.00012 0.00000 0.00033 0.00035 -2.52848 X7 3.75422 0.00000 0.00000 0.00001 -0.00004 3.75418 Y7 -0.00049 0.00000 0.00000 0.00002 0.00003 -0.00046 Z7 2.63528 -0.00005 0.00000 -0.00067 -0.00064 2.63464 X8 4.09155 0.00002 0.00000 0.00011 0.00007 4.09162 Y8 -0.00086 0.00000 0.00000 -0.00001 0.00000 -0.00086 Z8 -2.13236 -0.00001 0.00000 -0.00005 -0.00003 -2.13239 X9 -0.00964 0.00005 0.00000 0.00054 0.00050 -0.00914 Y9 -0.00035 0.00000 0.00000 0.00002 0.00001 -0.00034 Z9 -4.58680 0.00003 0.00000 0.00038 0.00040 -4.58641 X10 -4.01798 0.00006 0.00000 0.00007 0.00003 -4.01795 Y10 0.00071 0.00001 0.00000 0.00012 0.00009 0.00081 Z10 2.09401 -0.00003 0.00000 -0.00004 -0.00001 2.09399 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-1.153910D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H4N2|PCUSER|16-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Pyrimidine||0,1|N,-1.1896610118,0 .0001536715,-0.7323521872|C,-1.1609181023,0.0002809272,0.6050261954|N, -0.0811553902,0.0001114382,1.3946482042|C,1.0994992398,-0.0001464763,0 .7628262142|C,1.2027679824,-0.0002529301,-0.6268326541|C,0.0045240124, -0.0001044821,-1.3381996055|H,1.9866466664,-0.0002592555,1.3945326904| H,2.1651535176,-0.0004532063,-1.1283956667|H,-0.00509966,-0.0001835707 ,-2.4272322555|H,-2.1262245036,0.0003780326,1.1081022124||Version=x86- Win32-G03RevB.04|State=1-A|HF=-264.3237263|RMSD=8.503e-009|RMSF=6.175e -005|Dipole=0.8007513,-0.0001738,-0.417319|DipoleDeriv=-0.5909532,0.00 00574,0.0390021,0.0000545,-0.2663274,-0.0000292,0.1456763,-0.0000333,- 0.5587561,0.6563139,-0.0000859,-0.1276655,-0.00004,0.1282363,0.0000152 ,-0.1276648,0.0000392,0.4778885,-0.6560258,0.0000633,0.1001953,0.00006 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