Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4244. 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; ---------------- 1,2,4-Oxadiazole ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.89434 0.00005 -0.69348 C -0.86994 -0.00006 0.64351 N 0.32162 0.00002 1.15903 C 1.10132 0.00001 0.02354 N 0.45067 -0.00003 -1.10987 H -1.82257 -0.00005 1.15554 H 2.18297 0. 0.04585 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 8 0 -0.894339 0.000049 -0.693480 2 6 0 -0.869942 -0.000058 0.643514 3 7 0 0.321619 0.000025 1.159029 4 6 0 1.101324 0.000013 0.023540 5 7 0 0.450669 -0.000035 -1.109869 6 1 0 -1.822566 -0.000053 1.155545 7 1 0 2.182967 0.000004 0.045851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.337217 0.000000 3 N 2.215929 1.298296 0.000000 4 C 2.120563 2.066460 1.377416 0.000000 5 N 1.407986 2.195077 2.272564 1.306892 0.000000 6 H 2.068936 1.081511 2.144187 3.135373 3.209314 7 H 3.164873 3.110861 2.168820 1.081873 2.082437 6 7 6 H 0.000000 7 H 4.156406 0.000000 Stoichiometry C2H2N2O Framework group C1[X(C2H2N2O)] Deg. of freedom 15 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 8 0 -0.606217 -0.955645 -0.000049 2 6 0 -1.036605 0.310418 0.000053 3 7 0 -0.090430 1.199420 -0.000027 4 6 0 1.028100 0.395575 -0.000009 5 7 0 0.800298 -0.891310 0.000039 6 1 0 -2.106411 0.469106 0.000044 7 1 0 2.038101 0.783322 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3560922 10.0819970 5.1086033 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 -1.145584640592 -1.805906777115 -0.000093096972 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 -1.145584640592 -1.805906777115 -0.000093096972 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 -1.145584640592 -1.805906777115 -0.000093096972 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 -1.145584640592 -1.805906777115 -0.000093096972 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.958899695812 0.586605509742 0.000100608348 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 -1.958899695812 0.586605509742 0.000100608348 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 -1.958899695812 0.586605509742 0.000100608348 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.958899695812 0.586605509742 0.000100608348 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 -0.170887611087 2.266575262549 -0.000051694034 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N3 Shell 10 SP 3 bf 32 - 35 -0.170887611087 2.266575262549 -0.000051694034 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N3 Shell 11 SP 1 bf 36 - 39 -0.170887611087 2.266575262549 -0.000051694034 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 -0.170887611087 2.266575262549 -0.000051694034 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.942827133079 0.747528380637 -0.000017853667 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 1.942827133079 0.747528380637 -0.000017853667 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 1.942827133079 0.747528380637 -0.000017853667 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.942827133079 0.747528380637 -0.000017853667 0.8000000000D+00 0.1000000000D+01 Atom N5 Shell 17 S 6 bf 61 - 61 1.512344785197 -1.684331696145 0.000074596306 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 N5 Shell 18 SP 3 bf 62 - 65 1.512344785197 -1.684331696145 0.000074596306 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 N5 Shell 19 SP 1 bf 66 - 69 1.512344785197 -1.684331696145 0.000074596306 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N5 Shell 20 D 1 bf 70 - 75 1.512344785197 -1.684331696145 0.000074596306 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -3.980540280185 0.886482590113 0.000083350908 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 -3.980540280185 0.886482590113 0.000083350908 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 3.851452562539 1.480263319702 0.000004580880 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 3.851452562539 1.480263319702 0.000004580880 0.1612777588D+00 0.1000000000D+01 There are 79 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. 79 basis functions, 148 primitive gaussians, 79 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 164.1916502818 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5771775. 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) = -262.086365502 A.U. after 14 cycles Convg = 0.9532D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 79 NOA= 18 NOB= 18 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 5425442. There are 24 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 19 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.74D-15 Conv= 1.00D-12. Inverted reduced A of dimension 129 with in-core refinement. Isotropic polarizability for W= 0.000000 29.85 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.26412 -14.40502 -14.35941 -10.30628 -10.26745 Alpha occ. eigenvalues -- -1.17945 -0.95221 -0.88137 -0.66140 -0.64536 Alpha occ. eigenvalues -- -0.55805 -0.50131 -0.46061 -0.43406 -0.35390 Alpha occ. eigenvalues -- -0.34581 -0.31189 -0.30782 Alpha virt. eigenvalues -- -0.03635 0.03031 0.07443 0.11192 0.15049 Alpha virt. eigenvalues -- 0.19378 0.25793 0.29069 0.38080 0.50211 Alpha virt. eigenvalues -- 0.51141 0.55398 0.57641 0.62108 0.64036 Alpha virt. eigenvalues -- 0.67999 0.69832 0.74014 0.76040 0.77137 Alpha virt. eigenvalues -- 0.79030 0.80636 0.86695 0.91809 0.94750 Alpha virt. eigenvalues -- 0.98709 1.13204 1.16079 1.30466 1.30978 Alpha virt. eigenvalues -- 1.35473 1.37067 1.42243 1.50764 1.53508 Alpha virt. eigenvalues -- 1.57231 1.61404 1.78484 1.81927 1.97046 Alpha virt. eigenvalues -- 2.09406 2.12371 2.15520 2.25906 2.29232 Alpha virt. eigenvalues -- 2.29664 2.37532 2.39658 2.51474 2.60038 Alpha virt. eigenvalues -- 2.64874 2.66456 2.76660 2.89245 2.94798 Alpha virt. eigenvalues -- 3.04213 3.63964 3.93757 3.95237 4.15662 Alpha virt. eigenvalues -- 4.19717 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.26412 -14.40502 -14.35941 -10.30628 -10.26745 1 1 O 1S 0.99275 -0.00001 -0.00001 -0.00003 0.00007 2 2S 0.02579 0.00026 -0.00008 0.00040 0.00028 3 2PX 0.00053 0.00024 -0.00003 0.00008 0.00009 4 2PY 0.00087 0.00001 -0.00007 -0.00001 0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01280 -0.00036 0.00019 -0.00127 -0.00177 7 3PX 0.00002 -0.00028 0.00013 0.00008 0.00008 8 3PY 0.00064 0.00007 0.00010 -0.00170 -0.00060 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00815 -0.00013 -0.00002 0.00011 0.00033 11 4YY -0.00806 0.00015 -0.00007 -0.00057 0.00008 12 4ZZ -0.00810 0.00012 -0.00009 0.00046 0.00021 13 4XY -0.00003 -0.00009 0.00001 0.00019 0.00006 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00002 -0.00001 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0.00000 0.00000 0.00000 -0.00001 0.00024 60 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00005 61 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00000 0.00001 0.00000 0.00000 63 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00005 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 66 3S -0.00068 0.00004 0.00009 0.00000 0.00000 67 3PX 0.00003 -0.00001 0.00000 0.00000 0.00000 68 3PY -0.00069 0.00002 0.00021 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00014 -0.00014 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00002 0.00000 0.00002 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00001 0.00000 -0.00002 0.00000 0.00000 77 2S -0.00002 0.00005 -0.00020 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 79 2S 0.00010 0.00005 -0.00012 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05186 47 2S -0.01571 0.36012 48 2PX 0.00000 0.00000 0.43743 49 2PY 0.00000 0.00000 0.00000 0.40650 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.34254 51 3S -0.02481 0.20394 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.06946 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.03903 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.12083 55 4XX -0.00171 0.00397 0.00000 0.00000 0.00000 56 4YY -0.00131 -0.00375 0.00000 0.00000 0.00000 57 4ZZ -0.00088 -0.01327 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 N 1S 0.00000 -0.00028 -0.00008 -0.00218 0.00000 62 2S -0.00024 0.00539 0.00113 0.03378 0.00000 63 2PX -0.00004 0.00057 0.00348 0.00397 0.00000 64 2PY -0.00217 0.04554 0.00484 0.10255 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02832 66 3S 0.00099 -0.02038 0.00202 0.01381 0.00000 67 3PX 0.00018 -0.00194 0.00471 0.00032 0.00000 68 3PY -0.00504 0.04784 0.00294 0.03740 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.04793 70 4XX 0.00001 -0.00088 0.00011 -0.00228 0.00000 71 4YY -0.00063 0.00739 0.00093 0.00887 0.00000 72 4ZZ 0.00000 -0.00059 -0.00008 -0.00108 0.00000 73 4XY -0.00001 0.00003 0.00219 -0.00043 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00500 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00001 0.00035 0.00081 0.00001 0.00000 78 7 H 1S -0.00231 0.03801 0.08552 0.01340 0.00000 79 2S -0.00170 0.02079 0.04439 0.00764 0.00000 51 52 53 54 55 51 3S 0.22651 52 3PX 0.00000 0.04284 53 3PY 0.00000 0.00000 0.03015 54 3PZ 0.00000 0.00000 0.00000 0.13231 55 4XX 0.00530 0.00000 0.00000 0.00000 0.00308 56 4YY -0.00622 0.00000 0.00000 0.00000 -0.00070 57 4ZZ -0.00643 0.00000 0.00000 0.00000 0.00001 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 N 1S 0.00195 0.00020 0.00045 0.00000 0.00001 62 2S -0.02577 -0.00191 -0.00605 0.00000 -0.00102 63 2PX -0.00016 0.00779 0.00230 0.00000 0.00010 64 2PY 0.02605 0.00195 0.00570 0.00000 -0.00136 65 2PZ 0.00000 0.00000 0.00000 0.03593 0.00000 66 3S -0.10079 -0.00374 -0.01945 0.00000 -0.00491 67 3PX -0.00250 0.01028 0.00123 0.00000 -0.00011 68 3PY 0.03221 0.00246 0.00081 0.00000 -0.00330 69 3PZ 0.00000 0.00000 0.00000 0.06601 0.00000 70 4XX -0.00047 0.00001 -0.00205 0.00000 0.00010 71 4YY 0.00589 0.00029 0.00186 0.00000 -0.00008 72 4ZZ -0.00023 -0.00005 0.00028 0.00000 0.00001 73 4XY 0.00005 0.00084 0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00253 0.00000 76 6 H 1S 0.00016 0.00034 0.00001 0.00000 0.00000 77 2S 0.00204 0.00313 0.00006 0.00000 -0.00004 78 7 H 1S 0.05421 0.03586 0.00373 0.00000 0.00575 79 2S 0.04687 0.02664 0.00233 0.00000 0.00500 56 57 58 59 60 56 4YY 0.00245 57 4ZZ 0.00003 0.00119 58 4XY 0.00000 0.00000 0.00246 59 4XZ 0.00000 0.00000 0.00000 0.00081 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00164 61 5 N 1S -0.00053 0.00000 0.00000 0.00000 0.00000 62 2S 0.00705 -0.00037 -0.00003 0.00000 0.00000 63 2PX 0.00078 -0.00003 0.00185 0.00000 0.00000 64 2PY 0.00198 -0.00091 0.00189 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00006 0.00432 66 3S 0.01132 -0.00086 -0.00054 0.00000 0.00000 67 3PX 0.00049 0.00001 0.00121 0.00000 0.00000 68 3PY 0.00143 -0.00175 0.00031 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00346 70 4XX -0.00022 0.00002 -0.00005 0.00000 0.00000 71 4YY -0.00008 -0.00016 0.00012 0.00000 0.00000 72 4ZZ -0.00008 0.00003 -0.00002 0.00000 0.00000 73 4XY 0.00003 0.00000 0.00014 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 75 4YZ 0.00000 0.00000 0.00000 0.00003 0.00048 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00001 0.00000 0.00000 0.00000 0.00000 78 7 H 1S -0.00172 -0.00059 0.00221 0.00000 0.00000 79 2S -0.00341 -0.00022 0.00043 0.00000 0.00000 61 62 63 64 65 61 5 N 1S 2.07175 62 2S -0.03255 0.46213 63 2PX 0.00000 0.00000 0.36027 64 2PY 0.00000 0.00000 0.00000 0.61414 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.49937 66 3S -0.04497 0.44651 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07232 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.16139 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.16487 70 4XX -0.00056 -0.00675 0.00000 0.00000 0.00000 71 4YY -0.00045 -0.00870 0.00000 0.00000 0.00000 72 4ZZ -0.00053 -0.00775 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00006 0.00040 0.00007 0.00000 78 7 H 1S 0.00000 -0.00018 -0.00007 -0.00021 0.00000 79 2S 0.00027 -0.00435 -0.00178 -0.00362 0.00000 66 67 68 69 70 66 3S 0.85535 67 3PX 0.00000 0.06185 68 3PY 0.00000 0.00000 0.16709 69 3PZ 0.00000 0.00000 0.00000 0.20387 70 4XX -0.01478 0.00000 0.00000 0.00000 0.00441 71 4YY -0.01962 0.00000 0.00000 0.00000 -0.00040 72 4ZZ -0.00553 0.00000 0.00000 0.00000 -0.00010 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00003 0.00023 0.00003 0.00000 0.00000 77 2S -0.00073 0.00257 0.00067 0.00000 0.00001 78 7 H 1S -0.00534 -0.00103 -0.00261 0.00000 0.00007 79 2S -0.01946 -0.00328 -0.00832 0.00000 0.00099 71 72 73 74 75 71 4YY 0.00387 72 4ZZ -0.00003 0.00081 73 4XY 0.00000 0.00000 0.00182 74 4XZ 0.00000 0.00000 0.00000 0.00116 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00213 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00001 0.00000 0.00000 78 7 H 1S -0.00001 0.00000 0.00010 0.00000 0.00000 79 2S -0.00047 0.00005 0.00016 0.00000 0.00000 76 77 78 79 76 6 H 1S 0.21333 77 2S 0.08991 0.10041 78 7 H 1S 0.00000 0.00000 0.21425 79 2S 0.00000 -0.00010 0.09388 0.10840 Gross orbital populations: 1 1 1 O 1S 1.99256 2 2S 0.93276 3 2PX 0.83511 4 2PY 0.99941 5 2PZ 1.02623 6 3S 0.96219 7 3PX 0.40662 8 3PY 0.48254 9 3PZ 0.62882 10 4XX 0.01727 11 4YY 0.00350 12 4ZZ -0.01221 13 4XY 0.01144 14 4XZ 0.00747 15 4YZ 0.00690 16 2 C 1S 1.99168 17 2S 0.73416 18 2PX 0.79246 19 2PY 0.64470 20 2PZ 0.57393 21 3S 0.36772 22 3PX 0.11633 23 3PY 0.08751 24 3PZ 0.34123 25 4XX 0.02761 26 4YY 0.01407 27 4ZZ -0.02768 28 4XY 0.02295 29 4XZ 0.00571 30 4YZ 0.01571 31 3 N 1S 1.99228 32 2S 0.81833 33 2PX 0.75704 34 2PY 0.95638 35 2PZ 0.69626 36 3S 0.96973 37 3PX 0.22059 38 3PY 0.51364 39 3PZ 0.48437 40 4XX -0.00200 41 4YY -0.01644 42 4ZZ -0.01654 43 4XY 0.01805 44 4XZ 0.00478 45 4YZ 0.00942 46 4 C 1S 1.99162 47 2S 0.73205 48 2PX 0.75985 49 2PY 0.71859 50 2PZ 0.57436 51 3S 0.39145 52 3PX 0.16512 53 3PY 0.08810 54 3PZ 0.37387 55 4XX 0.02313 56 4YY 0.00871 57 4ZZ -0.02696 58 4XY 0.02076 59 4XZ 0.00539 60 4YZ 0.01211 61 5 N 1S 1.99259 62 2S 0.85988 63 2PX 0.59130 64 2PY 0.94138 65 2PZ 0.74030 66 3S 0.96029 67 3PX 0.18047 68 3PY 0.37710 69 3PZ 0.47585 70 4XX 0.00820 71 4YY -0.00493 72 4ZZ -0.01743 73 4XY 0.00923 74 4XZ 0.00734 75 4YZ 0.00997 76 6 H 1S 0.52469 77 2S 0.27774 78 7 H 1S 0.52645 79 2S 0.28691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.038860 0.279085 -0.075735 -0.066012 0.158558 -0.038463 2 C 0.279085 4.713313 0.519500 -0.101915 -0.085641 0.376419 3 N -0.075735 0.519500 6.692094 0.400322 -0.048880 -0.039095 4 C -0.066012 -0.101915 0.400322 4.777460 0.438584 0.006855 5 N 0.158558 -0.085641 -0.048880 0.438584 6.714759 0.003247 6 H -0.038463 0.376419 -0.039095 0.006855 0.003247 0.493569 7 H 0.004310 0.007307 -0.042333 0.382831 -0.049082 -0.000104 7 1 O 0.004310 2 C 0.007307 3 N -0.042333 4 C 0.382831 5 N -0.049082 6 H -0.000104 7 H 0.510428 Mulliken atomic charges: 1 1 O -0.300604 2 C 0.291933 3 N -0.405873 4 C 0.161875 5 N -0.131545 6 H 0.197572 7 H 0.186643 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.300604 2 C 0.489504 3 N -0.405873 4 C 0.348518 5 N -0.131545 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.358033 2 C 0.423642 3 N -0.456681 4 C 0.322743 5 N -0.115598 6 H 0.098407 7 H 0.085519 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.358033 2 C 0.522050 3 N -0.456681 4 C 0.408262 5 N -0.115598 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 254.9347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8261 Y= 0.7901 Z= 0.0001 Tot= 1.1431 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5598 YY= -33.5039 ZZ= -27.7451 XY= 1.6520 XZ= -0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0431 YY= -5.9010 ZZ= -0.1421 XY= 1.6520 XZ= -0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1128 YYY= -7.0530 ZZZ= -0.0002 XYY= -0.8685 XXY= 5.6413 XXZ= 0.0001 XZZ= -1.0913 YZZ= -1.4302 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.1422 YYYY= -156.3173 ZZZZ= -24.0272 XXXY= 5.4747 XXXZ= 0.0000 YYYX= 6.2338 YYYZ= 0.0005 ZZZX= 0.0001 ZZZY= 0.0002 XXYY= -49.1854 XXZZ= -30.7573 YYZZ= -28.0167 XXYZ= 0.0002 YYXZ= -0.0002 ZZXY= 1.1341 N-N= 1.641916502818D+02 E-N=-9.402352673062D+02 KE= 2.597841077955D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.26412 29.02835 2 (A)--O -14.40502 21.96528 3 (A)--O -14.35941 21.96070 4 (A)--O -10.30628 15.88043 5 (A)--O -10.26745 15.87842 6 (A)--O -1.17945 2.34945 7 (A)--O -0.95221 2.25233 8 (A)--O -0.88137 2.22461 9 (A)--O -0.66140 1.89677 10 (A)--O -0.64536 1.81051 11 (A)--O -0.55805 1.53862 12 (A)--O -0.50131 1.59991 13 (A)--O -0.46061 1.59000 14 (A)--O -0.43406 2.18745 15 (A)--O -0.35390 2.25969 16 (A)--O -0.34581 1.89156 17 (A)--O -0.31189 2.00772 18 (A)--O -0.30782 1.57024 19 (A)--V -0.03635 2.02602 20 (A)--V 0.03031 1.88205 21 (A)--V 0.07443 2.50578 22 (A)--V 0.11192 1.22547 23 (A)--V 0.15049 1.57354 24 (A)--V 0.19378 2.03875 25 (A)--V 0.25793 1.80145 26 (A)--V 0.29069 1.76299 27 (A)--V 0.38080 2.45782 28 (A)--V 0.50211 2.00755 29 (A)--V 0.51141 2.37022 30 (A)--V 0.55398 1.98387 31 (A)--V 0.57641 2.45231 32 (A)--V 0.62108 2.60160 33 (A)--V 0.64036 2.85654 34 (A)--V 0.67999 2.58437 35 (A)--V 0.69832 2.51185 36 (A)--V 0.74014 2.70867 37 (A)--V 0.76040 2.39478 38 (A)--V 0.77137 2.10020 39 (A)--V 0.79030 2.22694 40 (A)--V 0.80636 2.71211 41 (A)--V 0.86695 2.37224 42 (A)--V 0.91809 2.72862 43 (A)--V 0.94750 3.39432 44 (A)--V 0.98709 2.48107 45 (A)--V 1.13204 2.68094 46 (A)--V 1.16079 2.38698 47 (A)--V 1.30466 2.68238 48 (A)--V 1.30978 2.48403 49 (A)--V 1.35473 2.53724 50 (A)--V 1.37067 2.57968 51 (A)--V 1.42243 2.44066 52 (A)--V 1.50764 3.16587 53 (A)--V 1.53508 2.78363 54 (A)--V 1.57231 2.82850 55 (A)--V 1.61404 2.78831 56 (A)--V 1.78484 3.43435 57 (A)--V 1.81927 3.35708 58 (A)--V 1.97046 3.71012 59 (A)--V 2.09406 3.82710 60 (A)--V 2.12371 3.94874 61 (A)--V 2.15520 3.39869 62 (A)--V 2.25906 3.95217 63 (A)--V 2.29232 3.55273 64 (A)--V 2.29664 3.89839 65 (A)--V 2.37532 3.62804 66 (A)--V 2.39658 3.66495 67 (A)--V 2.51474 4.40509 68 (A)--V 2.60038 3.89070 69 (A)--V 2.64874 4.51165 70 (A)--V 2.66456 4.50144 71 (A)--V 2.76660 4.55280 72 (A)--V 2.89245 4.61579 73 (A)--V 2.94798 4.64378 74 (A)--V 3.04213 4.98714 75 (A)--V 3.63964 9.74629 76 (A)--V 3.93757 10.32797 77 (A)--V 3.95237 10.66211 78 (A)--V 4.15662 9.97427 79 (A)--V 4.19717 10.13349 Total kinetic energy from orbitals= 2.597841077955D+02 Exact polarizability: 40.898 0.254 32.818 0.000 0.000 15.840 Approx polarizability: 66.026 1.968 64.417 -0.001 -0.001 23.900 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000378834 -0.000023411 -0.000182483 2 6 0.000539765 0.000025194 0.000270227 3 7 -0.000230648 -0.000012447 -0.000008209 4 6 -0.000149249 -0.000003601 -0.000412280 5 7 0.000249768 0.000015142 0.000288455 6 1 -0.000034650 -0.000000999 -0.000079638 7 1 0.000003848 0.000000122 0.000123928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539765 RMS 0.000213451 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000379( 1) -0.000023( 8) -0.000182( 15) 2 C 0.000540( 2) 0.000025( 9) 0.000270( 16) 3 N -0.000231( 3) -0.000012( 10) -0.000008( 17) 4 C -0.000149( 4) -0.000004( 11) -0.000412( 18) 5 N 0.000250( 5) 0.000015( 12) 0.000288( 19) 6 H -0.000035( 6) -0.000001( 13) -0.000080( 20) 7 H 0.000004( 7) 0.000000( 14) 0.000124( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000539765 RMS 0.000213451 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. 79 basis functions, 148 primitive gaussians, 79 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 164.1916502818 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 164.1916502818 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5771723. SCF Done: E(RB+HF-LYP) = -262.087052692 A.U. after 10 cycles Convg = 0.2884D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 79 NOA= 18 NOB= 18 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 5424792. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 29.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26391 -14.40583 -14.35909 -10.30531 -10.26895 Alpha occ. eigenvalues -- -1.17931 -0.95216 -0.88177 -0.66137 -0.64553 Alpha occ. eigenvalues -- -0.55778 -0.50113 -0.46037 -0.43453 -0.35454 Alpha occ. eigenvalues -- -0.34590 -0.31213 -0.30821 Alpha virt. eigenvalues -- -0.03620 0.02978 0.07434 0.11242 0.14976 Alpha virt. eigenvalues -- 0.19468 0.25826 0.28891 0.38114 0.50301 Alpha virt. eigenvalues -- 0.51206 0.55293 0.57588 0.61995 0.64024 Alpha virt. eigenvalues -- 0.67988 0.69743 0.73899 0.76096 0.77069 Alpha virt. eigenvalues -- 0.78982 0.80619 0.86613 0.91814 0.94820 Alpha virt. eigenvalues -- 0.98788 1.13285 1.15961 1.30479 1.30975 Alpha virt. eigenvalues -- 1.35503 1.37012 1.42234 1.50779 1.53508 Alpha virt. eigenvalues -- 1.57208 1.61428 1.78467 1.81917 1.97037 Alpha virt. eigenvalues -- 2.09377 2.12349 2.15509 2.25858 2.29217 Alpha virt. eigenvalues -- 2.29680 2.37492 2.39671 2.51474 2.60029 Alpha virt. eigenvalues -- 2.64761 2.66482 2.76666 2.89189 2.94844 Alpha virt. eigenvalues -- 3.04194 3.63904 3.93758 3.95236 4.15799 Alpha virt. eigenvalues -- 4.19582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.031649 0.280282 -0.074826 -0.067421 0.161372 -0.037667 2 C 0.280282 4.709500 0.519480 -0.101177 -0.085927 0.376779 3 N -0.074826 0.519480 6.690998 0.401466 -0.049704 -0.038400 4 C -0.067421 -0.101177 0.401466 4.778881 0.438128 0.006722 5 N 0.161372 -0.085927 -0.049704 0.438128 6.718551 0.003232 6 H -0.037667 0.376779 -0.038400 0.006722 0.003232 0.482257 7 H 0.004366 0.007387 -0.042912 0.382254 -0.050169 -0.000105 7 1 O 0.004366 2 C 0.007387 3 N -0.042912 4 C 0.382254 5 N -0.050169 6 H -0.000105 7 H 0.521844 Mulliken atomic charges: 1 1 O -0.297755 2 C 0.293677 3 N -0.406103 4 C 0.161147 5 N -0.135484 6 H 0.207182 7 H 0.177336 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.297755 2 C 0.500859 3 N -0.406103 4 C 0.338483 5 N -0.135484 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.353169 2 C 0.426019 3 N -0.459515 4 C 0.325566 5 N -0.123230 6 H 0.106504 7 H 0.077824 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.353169 2 C 0.532523 3 N -0.459515 4 C 0.403390 5 N -0.123230 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 254.9463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0225 Y= 0.7888 Z= 0.0001 Tot= 1.2914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5577 YY= -33.5211 ZZ= -27.7456 XY= 1.6041 XZ= -0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0504 YY= -5.9130 ZZ= -0.1375 XY= 1.6041 XZ= -0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0041 YYY= -7.0584 ZZZ= -0.0002 XYY= -1.0626 XXY= 5.6396 XXZ= 0.0001 XZZ= -1.1849 YZZ= -1.4300 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.0816 YYYY= -156.3721 ZZZZ= -24.0281 XXXY= 5.1072 XXXZ= -0.0001 YYYX= 6.1594 YYYZ= 0.0005 ZZZX= 0.0001 ZZZY= 0.0002 XXYY= -49.2568 XXZZ= -30.7534 YYZZ= -28.0277 XXYZ= 0.0002 YYXZ= -0.0002 ZZXY= 1.1091 N-N= 1.641916502818D+02 E-N=-9.402303426010D+02 KE= 2.597822470298D+02 Exact polarizability: 40.875 0.288 32.830 0.000 0.000 15.835 Approx polarizability: 65.982 1.982 64.404 -0.001 -0.001 23.889 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000585540 -0.000108831 0.000023466 2 6 -0.000398225 0.000217342 -0.000025283 3 7 0.000988637 0.000005563 0.000012444 4 6 -0.001087849 -0.000280460 0.000003593 5 7 0.000085727 0.000114675 -0.000015164 6 1 -0.000111649 -0.000108819 0.000001059 7 1 -0.000062182 0.000160529 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087849 RMS 0.000370075 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. 79 basis functions, 148 primitive gaussians, 79 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 164.1916502818 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 164.1916502818 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5771723. SCF Done: E(RB+HF-LYP) = -262.085824360 A.U. after 9 cycles Convg = 0.9791D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 79 NOA= 18 NOB= 18 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 5424792. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 29.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26436 -14.40424 -14.35975 -10.30726 -10.26598 Alpha occ. eigenvalues -- -1.17961 -0.95230 -0.88100 -0.66151 -0.64518 Alpha occ. eigenvalues -- -0.55835 -0.50153 -0.46088 -0.43352 -0.35330 Alpha occ. eigenvalues -- -0.34576 -0.31165 -0.30742 Alpha virt. eigenvalues -- -0.03655 0.03086 0.07410 0.11051 0.15240 Alpha virt. eigenvalues -- 0.19292 0.25757 0.29248 0.38049 0.50103 Alpha virt. eigenvalues -- 0.51072 0.55517 0.57686 0.62214 0.64052 Alpha virt. eigenvalues -- 0.68002 0.69933 0.74125 0.75930 0.77233 Alpha virt. eigenvalues -- 0.79071 0.80655 0.86797 0.91814 0.94679 Alpha virt. eigenvalues -- 0.98631 1.13123 1.16196 1.30452 1.30978 Alpha virt. eigenvalues -- 1.35440 1.37122 1.42250 1.50749 1.53507 Alpha virt. eigenvalues -- 1.57253 1.61379 1.78498 1.81934 1.97053 Alpha virt. eigenvalues -- 2.09430 2.12394 2.15530 2.25952 2.29245 Alpha virt. eigenvalues -- 2.29646 2.37569 2.39646 2.51473 2.60045 Alpha virt. eigenvalues -- 2.64985 2.66428 2.76652 2.89298 2.94751 Alpha virt. eigenvalues -- 3.04231 3.64022 3.93753 3.95238 4.15523 Alpha virt. eigenvalues -- 4.19851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.046141 0.277856 -0.076652 -0.064574 0.155666 -0.039270 2 C 0.277856 4.717300 0.519463 -0.102636 -0.085340 0.375870 3 N -0.076652 0.519463 6.693256 0.399124 -0.048048 -0.039802 4 C -0.064574 -0.102636 0.399124 4.776222 0.438958 0.006989 5 N 0.155666 -0.085340 -0.048048 0.438958 6.711120 0.003262 6 H -0.039270 0.375870 -0.039802 0.006989 0.003262 0.505228 7 H 0.004257 0.007225 -0.041760 0.383243 -0.048023 -0.000103 7 1 O 0.004257 2 C 0.007225 3 N -0.041760 4 C 0.383243 5 N -0.048023 6 H -0.000103 7 H 0.499324 Mulliken atomic charges: 1 1 O -0.303422 2 C 0.290262 3 N -0.405581 4 C 0.162674 5 N -0.127597 6 H 0.187827 7 H 0.195838 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.303422 2 C 0.478089 3 N -0.405581 4 C 0.358511 5 N -0.127597 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.362866 2 C 0.421266 3 N -0.453743 4 C 0.319927 5 N -0.107933 6 H 0.090206 7 H 0.093144 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.362866 2 C 0.511471 3 N -0.453743 4 C 0.413071 5 N -0.107933 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 254.9256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6296 Y= 0.7913 Z= 0.0001 Tot= 1.0112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5651 YY= -33.4867 ZZ= -27.7448 XY= 1.6998 XZ= -0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0338 YY= -5.8878 ZZ= -0.1460 XY= 1.6998 XZ= -0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2202 YYY= -7.0479 ZZZ= -0.0002 XYY= -0.6748 XXY= 5.6406 XXZ= 0.0001 XZZ= -0.9975 YZZ= -1.4304 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.2337 YYYY= -156.2619 ZZZZ= -24.0269 XXXY= 5.8415 XXXZ= 0.0000 YYYX= 6.3075 YYYZ= 0.0005 ZZZX= 0.0001 ZZZY= 0.0002 XXYY= -49.1175 XXZZ= -30.7632 YYZZ= -28.0059 XXYZ= 0.0001 YYXZ= -0.0002 ZZXY= 1.1590 N-N= 1.641916502818D+02 E-N=-9.402398088732D+02 KE= 2.597859649735D+02 Exact polarizability: 40.926 0.218 32.811 0.000 0.000 15.846 Approx polarizability: 66.082 1.949 64.435 -0.001 -0.001 23.911 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001187994 -0.000497476 0.000023351 2 6 0.001225090 0.000649062 -0.000025097 3 7 -0.001402217 -0.000166678 0.000012447 4 6 0.001075529 -0.000589947 0.000003610 5 7 0.000208515 0.000582864 -0.000015119 6 1 0.000065678 -0.000060566 0.000000936 7 1 0.000015399 0.000082741 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402217 RMS 0.000596800 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. 79 basis functions, 148 primitive gaussians, 79 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 164.1916502818 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 164.1916502818 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5771723. SCF Done: E(RB+HF-LYP) = -262.085836661 A.U. after 10 cycles Convg = 0.3552D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 79 NOA= 18 NOB= 18 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 5424792. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 29.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26400 -14.40499 -14.36079 -10.30705 -10.26792 Alpha occ. eigenvalues -- -1.17935 -0.95306 -0.88150 -0.66147 -0.64650 Alpha occ. eigenvalues -- -0.55848 -0.50127 -0.46156 -0.43396 -0.35379 Alpha occ. eigenvalues -- -0.34648 -0.31302 -0.30801 Alpha virt. eigenvalues -- -0.03667 0.02934 0.07411 0.11026 0.14913 Alpha virt. eigenvalues -- 0.19290 0.25663 0.28994 0.37968 0.50126 Alpha virt. eigenvalues -- 0.51128 0.55295 0.57510 0.62083 0.63922 Alpha virt. eigenvalues -- 0.67994 0.70001 0.74047 0.75902 0.76893 Alpha virt. eigenvalues -- 0.79062 0.80481 0.86533 0.91704 0.94865 Alpha virt. eigenvalues -- 0.98890 1.13118 1.16003 1.30528 1.30937 Alpha virt. eigenvalues -- 1.35425 1.37050 1.42151 1.50741 1.53483 Alpha virt. eigenvalues -- 1.57201 1.61442 1.78456 1.81859 1.97007 Alpha virt. eigenvalues -- 2.09404 2.12298 2.15475 2.25843 2.29228 Alpha virt. eigenvalues -- 2.29605 2.37460 2.39645 2.51333 2.59994 Alpha virt. eigenvalues -- 2.64925 2.66508 2.76572 2.89264 2.94697 Alpha virt. eigenvalues -- 3.04214 3.64014 3.93598 3.95292 4.15585 Alpha virt. eigenvalues -- 4.19670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.030314 0.281087 -0.076581 -0.063985 0.158575 -0.038057 2 C 0.281087 4.710885 0.519482 -0.104104 -0.083858 0.376462 3 N -0.076581 0.519482 6.704119 0.398573 -0.048960 -0.039792 4 C -0.063985 -0.104104 0.398573 4.780453 0.438325 0.006849 5 N 0.158575 -0.083858 -0.048960 0.438325 6.705105 0.003263 6 H -0.038057 0.376462 -0.039792 0.006849 0.003263 0.495471 7 H 0.004376 0.007272 -0.043142 0.382583 -0.048650 -0.000105 7 1 O 0.004376 2 C 0.007272 3 N -0.043142 4 C 0.382583 5 N -0.048650 6 H -0.000105 7 H 0.514431 Mulliken atomic charges: 1 1 O -0.295729 2 C 0.292774 3 N -0.413697 4 C 0.161306 5 N -0.123799 6 H 0.195911 7 H 0.183235 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.295729 2 C 0.488685 3 N -0.413697 4 C 0.344541 5 N -0.123799 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.351490 2 C 0.422537 3 N -0.462875 4 C 0.318880 5 N -0.106893 6 H 0.097056 7 H 0.082786 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.351490 2 C 0.519593 3 N -0.462875 4 C 0.401666 5 N -0.106893 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 254.9784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8273 Y= 0.6325 Z= 0.0001 Tot= 1.0414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5900 YY= -33.5278 ZZ= -27.7497 XY= 1.6266 XZ= -0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0325 YY= -5.9053 ZZ= -0.1272 XY= 1.6266 XZ= -0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1446 YYY= -7.5001 ZZZ= -0.0002 XYY= -0.8507 XXY= 5.4445 XXZ= 0.0001 XZZ= -1.0926 YZZ= -1.5048 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.4471 YYYY= -156.4948 ZZZZ= -24.0384 XXXY= 5.3793 XXXZ= 0.0000 YYYX= 6.1723 YYYZ= 0.0005 ZZZX= 0.0001 ZZZY= 0.0002 XXYY= -49.2283 XXZZ= -30.7730 YYZZ= -28.0321 XXYZ= 0.0001 YYXZ= -0.0002 ZZXY= 1.1163 N-N= 1.641916502818D+02 E-N=-9.402172846864D+02 KE= 2.597820379439D+02 Exact polarizability: 40.933 0.263 32.839 0.000 0.000 15.843 Approx polarizability: 66.051 1.958 64.508 -0.001 -0.001 23.906 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000132666 0.000682104 0.000023522 2 6 0.000204238 -0.000846427 -0.000025221 3 7 -0.000142577 0.000784204 0.000012438 4 6 0.000124085 -0.000985292 0.000003581 5 7 -0.000295947 0.000709263 -0.000015188 6 1 -0.000003023 -0.000273913 0.000000985 7 1 -0.000019442 -0.000069939 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985292 RMS 0.000410288 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. 79 basis functions, 148 primitive gaussians, 79 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 164.1916502818 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 164.1916502818 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5771723. SCF Done: E(RB+HF-LYP) = -262.087011544 A.U. after 10 cycles Convg = 0.3562D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 79 NOA= 18 NOB= 18 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 5424792. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 29.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26426 -14.40507 -14.35804 -10.30551 -10.26700 Alpha occ. eigenvalues -- -1.17956 -0.95138 -0.88126 -0.66134 -0.64423 Alpha occ. eigenvalues -- -0.55763 -0.50138 -0.45967 -0.43416 -0.35411 Alpha occ. eigenvalues -- -0.34516 -0.31067 -0.30763 Alpha virt. eigenvalues -- -0.03603 0.03128 0.07471 0.11357 0.15188 Alpha virt. eigenvalues -- 0.19465 0.25922 0.29143 0.38191 0.50294 Alpha virt. eigenvalues -- 0.51151 0.55500 0.57768 0.62129 0.64148 Alpha virt. eigenvalues -- 0.67988 0.69684 0.73973 0.76156 0.77371 Alpha virt. eigenvalues -- 0.79030 0.80800 0.86858 0.91910 0.94635 Alpha virt. eigenvalues -- 0.98530 1.13290 1.16154 1.30405 1.31017 Alpha virt. eigenvalues -- 1.35520 1.37085 1.42335 1.50785 1.53533 Alpha virt. eigenvalues -- 1.57260 1.61365 1.78510 1.81994 1.97083 Alpha virt. eigenvalues -- 2.09406 2.12444 2.15564 2.25968 2.29236 Alpha virt. eigenvalues -- 2.29722 2.37598 2.39676 2.51615 2.60081 Alpha virt. eigenvalues -- 2.64823 2.66403 2.76746 2.89224 2.94899 Alpha virt. eigenvalues -- 3.04213 3.63912 3.93915 3.95181 4.15738 Alpha virt. eigenvalues -- 4.19764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.047478 0.277002 -0.074880 -0.068035 0.158520 -0.038868 2 C 0.277002 4.715930 0.519390 -0.099691 -0.087431 0.376372 3 N -0.074880 0.519390 6.680333 0.401932 -0.048763 -0.038412 4 C -0.068035 -0.099691 0.401932 4.774756 0.438654 0.006865 5 N 0.158520 -0.087431 -0.048763 0.438654 6.724599 0.003232 6 H -0.038868 0.376372 -0.038412 0.006865 0.003232 0.491682 7 H 0.004245 0.007345 -0.041546 0.383063 -0.049516 -0.000103 7 1 O 0.004245 2 C 0.007345 3 N -0.041546 4 C 0.383063 5 N -0.049516 6 H -0.000103 7 H 0.506474 Mulliken atomic charges: 1 1 O -0.305462 2 C 0.291083 3 N -0.398054 4 C 0.162456 5 N -0.139295 6 H 0.199233 7 H 0.190038 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.305462 2 C 0.490316 3 N -0.398054 4 C 0.352494 5 N -0.139295 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.364621 2 C 0.424763 3 N -0.450498 4 C 0.326635 5 N -0.124280 6 H 0.099749 7 H 0.088252 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.364621 2 C 0.524512 3 N -0.450498 4 C 0.414887 5 N -0.124280 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 254.8918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8249 Y= 0.9477 Z= 0.0001 Tot= 1.2564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5299 YY= -33.4805 ZZ= -27.7406 XY= 1.6774 XZ= -0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0538 YY= -5.8968 ZZ= -0.1569 XY= 1.6774 XZ= -0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0812 YYY= -6.6064 ZZZ= -0.0002 XYY= -0.8867 XXY= 5.8377 XXZ= 0.0001 XZZ= -1.0900 YZZ= -1.3556 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -122.8397 YYYY= -156.1432 ZZZZ= -24.0164 XXXY= 5.5699 XXXZ= 0.0000 YYYX= 6.2954 YYYZ= 0.0005 ZZZX= 0.0001 ZZZY= 0.0002 XXYY= -49.1436 XXZZ= -30.7421 YYZZ= -28.0018 XXYZ= 0.0002 YYXZ= -0.0002 ZZXY= 1.1519 N-N= 1.641916502818D+02 E-N=-9.402530944534D+02 KE= 2.597861400300D+02 Exact polarizability: 40.863 0.245 32.800 0.000 0.000 15.837 Approx polarizability: 66.004 1.977 64.325 -0.001 -0.001 23.894 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000726906 -0.001305098 0.000023297 2 6 0.000625428 0.001724662 -0.000025164 3 7 -0.000285968 -0.000925749 0.000012455 4 6 -0.000124903 0.000119094 0.000003623 5 7 0.000576536 -0.000027636 -0.000015095 6 1 -0.000011152 0.000102852 0.000001013 7 1 -0.000053036 0.000311875 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724662 RMS 0.000577819 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. 79 basis functions, 148 primitive gaussians, 79 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 164.1916502818 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 164.1916502818 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5771723. SCF Done: E(RB+HF-LYP) = -262.086393717 A.U. after 8 cycles Convg = 0.8099D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 79 NOA= 18 NOB= 18 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 5424792. 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= 7.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 29.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26413 -14.40503 -14.35941 -10.30628 -10.26746 Alpha occ. eigenvalues -- -1.17945 -0.95222 -0.88138 -0.66140 -0.64536 Alpha occ. eigenvalues -- -0.55805 -0.50132 -0.46061 -0.43407 -0.35390 Alpha occ. eigenvalues -- -0.34581 -0.31191 -0.30780 Alpha virt. eigenvalues -- -0.03635 0.03030 0.07443 0.11192 0.15049 Alpha virt. eigenvalues -- 0.19378 0.25792 0.29069 0.38080 0.50200 Alpha virt. eigenvalues -- 0.51151 0.55392 0.57644 0.62109 0.64036 Alpha virt. eigenvalues -- 0.67998 0.69832 0.74015 0.76040 0.77136 Alpha virt. eigenvalues -- 0.79030 0.80637 0.86695 0.91809 0.94750 Alpha virt. eigenvalues -- 0.98710 1.13204 1.16079 1.30466 1.30978 Alpha virt. eigenvalues -- 1.35473 1.37067 1.42243 1.50763 1.53508 Alpha virt. eigenvalues -- 1.57231 1.61404 1.78483 1.81926 1.97045 Alpha virt. eigenvalues -- 2.09406 2.12371 2.15520 2.25906 2.29232 Alpha virt. eigenvalues -- 2.29664 2.37532 2.39658 2.51474 2.60037 Alpha virt. eigenvalues -- 2.64874 2.66456 2.76660 2.89244 2.94797 Alpha virt. eigenvalues -- 3.04213 3.63964 3.93757 3.95237 4.15662 Alpha virt. eigenvalues -- 4.19717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.038884 0.279051 -0.075725 -0.066015 0.158557 -0.038464 2 C 0.279051 4.713406 0.519452 -0.101911 -0.085645 0.376421 3 N -0.075725 0.519452 6.692156 0.400281 -0.048869 -0.039096 4 C -0.066015 -0.101911 0.400281 4.777550 0.438540 0.006855 5 N 0.158557 -0.085645 -0.048869 0.438540 6.714793 0.003247 6 H -0.038464 0.376421 -0.039096 0.006855 0.003247 0.493566 7 H 0.004310 0.007307 -0.042335 0.382834 -0.049084 -0.000104 7 1 O 0.004310 2 C 0.007307 3 N -0.042335 4 C 0.382834 5 N -0.049084 6 H -0.000104 7 H 0.510426 Mulliken atomic charges: 1 1 O -0.300599 2 C 0.291919 3 N -0.405864 4 C 0.161865 5 N -0.131541 6 H 0.197574 7 H 0.186645 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.300599 2 C 0.489493 3 N -0.405864 4 C 0.348511 5 N -0.131541 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.358061 2 C 0.423633 3 N -0.456668 4 C 0.322732 5 N -0.115568 6 H 0.098407 7 H 0.085526 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.358061 2 C 0.522040 3 N -0.456668 4 C 0.408258 5 N -0.115568 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 254.9348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8261 Y= 0.7901 Z= -0.0760 Tot= 1.1456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5598 YY= -33.5039 ZZ= -27.7452 XY= 1.6520 XZ= -0.0051 YZ= -0.0100 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0432 YY= -5.9009 ZZ= -0.1423 XY= 1.6520 XZ= -0.0051 YZ= -0.0100 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1127 YYY= -7.0530 ZZZ= -0.0856 XYY= -0.8685 XXY= 5.6412 XXZ= -0.0912 XZZ= -1.0913 YZZ= -1.4302 YYZ= -0.0777 XYZ= 0.0061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.1421 YYYY= -156.3171 ZZZZ= -24.0276 XXXY= 5.4747 XXXZ= -0.0091 YYYX= 6.2337 YYYZ= -0.0237 ZZZX= -0.0056 ZZZY= -0.0144 XXYY= -49.1854 XXZZ= -30.7575 YYZZ= -28.0168 XXYZ= -0.0110 YYXZ= -0.0106 ZZXY= 1.1341 N-N= 1.641916502818D+02 E-N=-9.402352224334D+02 KE= 2.597840889413D+02 Exact polarizability: 40.897 0.254 32.820 -0.006 0.002 15.840 Approx polarizability: 66.026 1.968 64.417 -0.019 0.011 23.900 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000293396 -0.000300795 0.000172982 2 6 0.000415020 0.000437261 -0.000329755 3 7 -0.000213889 -0.000085470 0.000550978 4 6 0.000000137 -0.000438182 -0.000192249 5 7 0.000136251 0.000355385 0.000333012 6 1 -0.000006529 -0.000086428 -0.000279765 7 1 -0.000037595 0.000118230 -0.000255203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550978 RMS 0.000283374 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. 79 basis functions, 148 primitive gaussians, 79 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 164.1916502818 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 79 RedAO= T NBF= 79 NBsUse= 79 1.00D-06 NBFU= 79 The nuclear repulsion energy is now 164.1916502818 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5771723. SCF Done: E(RB+HF-LYP) = -262.086393852 A.U. after 8 cycles Convg = 0.8242D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 79 NOA= 18 NOB= 18 NVA= 61 NVB= 61 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 5424792. 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= 6.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 29.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26413 -14.40503 -14.35941 -10.30628 -10.26746 Alpha occ. eigenvalues -- -1.17945 -0.95222 -0.88138 -0.66140 -0.64536 Alpha occ. eigenvalues -- -0.55805 -0.50132 -0.46061 -0.43407 -0.35390 Alpha occ. eigenvalues -- -0.34581 -0.31191 -0.30780 Alpha virt. eigenvalues -- -0.03635 0.03030 0.07443 0.11192 0.15049 Alpha virt. eigenvalues -- 0.19378 0.25792 0.29069 0.38080 0.50200 Alpha virt. eigenvalues -- 0.51151 0.55392 0.57644 0.62109 0.64036 Alpha virt. eigenvalues -- 0.67998 0.69832 0.74015 0.76040 0.77136 Alpha virt. eigenvalues -- 0.79030 0.80637 0.86695 0.91809 0.94750 Alpha virt. eigenvalues -- 0.98710 1.13204 1.16079 1.30466 1.30978 Alpha virt. eigenvalues -- 1.35473 1.37067 1.42243 1.50764 1.53508 Alpha virt. eigenvalues -- 1.57231 1.61404 1.78483 1.81926 1.97045 Alpha virt. eigenvalues -- 2.09406 2.12371 2.15520 2.25906 2.29232 Alpha virt. eigenvalues -- 2.29664 2.37532 2.39658 2.51474 2.60037 Alpha virt. eigenvalues -- 2.64874 2.66456 2.76660 2.89244 2.94797 Alpha virt. eigenvalues -- 3.04213 3.63964 3.93757 3.95237 4.15662 Alpha virt. eigenvalues -- 4.19717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.038886 0.279051 -0.075725 -0.066015 0.158557 -0.038464 2 C 0.279051 4.713403 0.519452 -0.101911 -0.085645 0.376422 3 N -0.075725 0.519452 6.692156 0.400281 -0.048869 -0.039097 4 C -0.066015 -0.101911 0.400281 4.777552 0.438540 0.006855 5 N 0.158557 -0.085645 -0.048869 0.438540 6.714793 0.003247 6 H -0.038464 0.376422 -0.039097 0.006855 0.003247 0.493567 7 H 0.004310 0.007307 -0.042335 0.382834 -0.049083 -0.000104 7 1 O 0.004310 2 C 0.007307 3 N -0.042335 4 C 0.382834 5 N -0.049083 6 H -0.000104 7 H 0.510425 Mulliken atomic charges: 1 1 O -0.300600 2 C 0.291922 3 N -0.405865 4 C 0.161864 5 N -0.131540 6 H 0.197574 7 H 0.186646 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.300600 2 C 0.489495 3 N -0.405865 4 C 0.348510 5 N -0.131540 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.358063 2 C 0.423635 3 N -0.456670 4 C 0.322731 5 N -0.115567 6 H 0.098407 7 H 0.085526 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.358063 2 C 0.522042 3 N -0.456670 4 C 0.408257 5 N -0.115567 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 254.9348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8261 Y= 0.7901 Z= 0.0762 Tot= 1.1457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5598 YY= -33.5039 ZZ= -27.7452 XY= 1.6520 XZ= 0.0048 YZ= 0.0102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0432 YY= -5.9009 ZZ= -0.1423 XY= 1.6520 XZ= 0.0048 YZ= 0.0102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1127 YYY= -7.0530 ZZZ= 0.0852 XYY= -0.8685 XXY= 5.6412 XXZ= 0.0914 XZZ= -1.0913 YZZ= -1.4302 YYZ= 0.0775 XYZ= -0.0061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.1420 YYYY= -156.3171 ZZZZ= -24.0276 XXXY= 5.4747 XXXZ= 0.0091 YYYX= 6.2337 YYYZ= 0.0247 ZZZX= 0.0058 ZZZY= 0.0147 XXYY= -49.1854 XXZZ= -30.7575 YYZZ= -28.0168 XXYZ= 0.0113 YYXZ= 0.0102 ZZXY= 1.1341 N-N= 1.641916502818D+02 E-N=-9.402352239912D+02 KE= 2.597840889665D+02 Exact polarizability: 40.897 0.254 32.820 0.005 -0.003 15.840 Approx polarizability: 66.026 1.968 64.417 0.018 -0.012 23.900 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000293450 -0.000300711 -0.000126163 2 6 0.000414946 0.000437304 0.000279372 3 7 -0.000213911 -0.000085508 -0.000526086 4 6 0.000000127 -0.000438195 0.000199451 5 7 0.000136387 0.000355311 -0.000363294 6 1 -0.000006500 -0.000086443 0.000281762 7 1 -0.000037598 0.000118240 0.000254959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526086 RMS 0.000279429 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= 1.5887198536D-04 Isotropic polarizability= 29.85 Bohr**3. 1 2 3 1 0.408983D+02 2 0.253579D+00 0.328198D+02 3 -0.244273D-03 -0.325041D-03 0.158399D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 8.3718511588D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 4.2746733284D-04 Max difference in off-diagonal hyperpolarizabilities= 5.5222856688D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.134899D+02 K= 2 block: 1 2 1 0.185130D+02 2 0.487873D+01 0.105084D+02 K= 3 block: 1 2 3 1 0.234561D-02 2 0.173059D-03 0.120791D-02 3 -0.293862D+01 0.139862D+01 0.107876D-02 Full mass-weighted force constant matrix: Low frequencies --- -16.0924 -4.9355 -0.0009 -0.0008 0.0005 6.8871 Low frequencies --- 632.2980 670.3755 879.6941 Diagonal vibrational polarizability: 1.5869398 2.0686806 2.6723261 Diagonal vibrational hyperpolarizability: -0.1327742 9.3521880 0.0008160 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 -- 632.2980 670.3755 879.6941 Red. masses -- 4.4722 3.1407 7.6729 Frc consts -- 1.0535 0.8316 3.4984 IR Inten -- 4.0022 33.6061 25.1165 Raman Activ -- 1.1416 0.1245 4.4325 Depolar (P) -- 0.7500 0.7500 0.1916 Depolar (U) -- 0.8571 0.8571 0.3215 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.31 0.00 0.00 -0.02 0.47 0.05 0.00 2 6 0.00 0.00 -0.24 0.00 0.00 -0.14 0.03 0.02 0.00 3 7 0.00 0.00 0.10 0.00 0.00 0.26 -0.01 0.06 0.00 4 6 0.00 0.00 0.11 0.00 0.00 -0.24 -0.07 -0.07 0.00 5 7 0.00 0.00 -0.29 0.00 0.00 0.17 -0.49 -0.01 0.00 6 1 0.00 0.00 -0.85 0.00 0.00 -0.50 -0.04 -0.58 0.00 7 1 0.00 0.00 0.13 0.00 0.00 -0.76 0.05 -0.43 0.00 4 5 6 A A A Frequencies -- 887.1787 920.6904 966.6566 Red. masses -- 1.5111 1.3740 9.5107 Frc consts -- 0.7008 0.6862 5.2361 IR Inten -- 8.4452 3.2060 1.9205 Raman Activ -- 0.4636 2.7942 4.2480 Depolar (P) -- 0.7500 0.7500 0.4726 Depolar (U) -- 0.8571 0.8571 0.6419 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.04 0.00 0.00 -0.01 0.06 0.00 0.00 2 6 0.00 0.00 0.20 0.00 0.00 -0.03 0.15 0.11 0.00 3 7 0.00 0.00 -0.06 0.00 0.00 -0.03 -0.18 0.52 0.00 4 6 0.00 0.00 0.03 0.00 0.00 0.17 -0.31 -0.22 0.00 5 7 0.00 0.00 -0.01 0.00 0.00 -0.02 0.26 -0.37 0.00 6 1 0.00 0.00 -0.95 0.00 0.00 0.24 0.07 -0.41 0.00 7 1 0.00 0.00 -0.21 0.00 0.00 -0.95 -0.33 -0.19 0.00 7 8 9 A A A Frequencies -- 974.8338 1148.3200 1161.2885 Red. masses -- 9.0004 4.0694 1.8683 Frc consts -- 5.0393 3.1616 1.4845 IR Inten -- 5.0433 20.2198 51.4406 Raman Activ -- 2.5466 4.4430 4.4736 Depolar (P) -- 0.7419 0.0885 0.6016 Depolar (U) -- 0.8518 0.1626 0.7512 Atom AN X Y Z X Y Z X Y Z 1 8 0.19 0.45 0.00 -0.11 0.25 0.00 -0.06 0.05 0.00 2 6 -0.36 0.13 0.00 0.23 -0.28 0.00 -0.04 -0.07 0.00 3 7 -0.11 -0.30 0.00 0.10 -0.05 0.00 -0.10 0.08 0.00 4 6 0.03 -0.18 0.00 -0.15 0.07 0.00 0.20 -0.04 0.00 5 7 0.22 -0.20 0.00 -0.04 -0.02 0.00 0.02 0.04 0.00 6 1 -0.43 -0.18 0.00 0.18 -0.78 0.00 -0.12 -0.55 0.00 7 1 -0.18 0.38 0.00 -0.23 0.25 0.00 0.45 -0.64 0.00 10 11 12 A A A Frequencies -- 1262.8081 1328.5124 1474.6005 Red. masses -- 1.5536 2.4153 6.2990 Frc consts -- 1.4597 2.5116 8.0699 IR Inten -- 5.7695 27.4614 19.2018 Raman Activ -- 10.9241 2.8266 23.3246 Depolar (P) -- 0.4032 0.5061 0.2274 Depolar (U) -- 0.5747 0.6721 0.3706 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 -0.05 0.00 -0.01 -0.08 0.00 0.04 0.02 0.00 2 6 -0.02 0.05 0.00 -0.14 0.11 0.00 -0.27 -0.24 0.00 3 7 0.01 0.05 0.00 0.22 -0.01 0.00 0.18 0.15 0.00 4 6 0.16 0.03 0.00 -0.14 0.01 0.00 0.03 0.40 0.00 5 7 -0.06 -0.08 0.00 0.07 0.08 0.00 -0.03 -0.32 0.00 6 1 -0.11 -0.50 0.00 -0.31 -0.84 0.00 -0.20 0.51 0.00 7 1 -0.14 0.82 0.00 -0.04 -0.28 0.00 0.36 -0.34 0.00 13 14 15 A A A Frequencies -- 1606.5785 3285.2145 3295.4176 Red. masses -- 5.3568 1.0968 1.1006 Frc consts -- 8.1463 6.9742 7.0418 IR Inten -- 37.0660 1.2499 0.6453 Raman Activ -- 0.2555 57.9757 110.7047 Depolar (P) -- 0.5321 0.3086 0.2605 Depolar (U) -- 0.6946 0.4717 0.4133 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.22 0.30 0.00 0.02 0.00 0.00 -0.09 0.01 0.00 3 7 -0.16 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.33 0.00 0.08 0.03 0.00 0.02 0.01 0.00 5 7 0.01 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.15 -0.47 0.00 -0.18 0.03 0.00 0.97 -0.14 0.00 7 1 0.32 -0.53 0.00 -0.91 -0.36 0.00 -0.17 -0.07 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 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 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 70.01671 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 174.26855 179.00632 353.27488 X -0.54741 0.83686 0.00000 Y 0.83686 0.54741 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.49701 0.48386 0.24517 Rotational constants (GHZ): 10.35609 10.08200 5.10860 Zero-point vibrational energy 122584.1 (Joules/Mol) 29.29831 (Kcal/Mol) Vibrational temperatures: 909.73 964.52 1265.68 1276.45 1324.67 (Kelvin) 1390.80 1402.57 1652.17 1670.83 1816.90 1911.43 2121.62 2311.51 4726.69 4741.37 Zero-point correction= 0.046690 (Hartree/Particle) Thermal correction to Energy= 0.050110 Thermal correction to Enthalpy= 0.051054 Thermal correction to Gibbs Free Energy= 0.020586 Sum of electronic and zero-point Energies= -262.039676 Sum of electronic and thermal Energies= -262.036256 Sum of electronic and thermal Enthalpies= -262.035312 Sum of electronic and thermal Free Energies= -262.065779 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.444 11.060 64.124 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.656 Rotational 0.889 2.981 23.914 Vibrational 29.667 5.098 1.554 Q Log10(Q) Ln(Q) Total Bot 0.339594D-09 -9.469039 -21.803269 Total V=0 0.101566D+13 12.006747 27.646557 Vib (Bot) 0.392425D-21 -21.406244 -49.289698 Vib (V=0) 0.117366D+01 0.069543 0.160129 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230281D+08 7.362258 16.952225 Rotational 0.375791D+05 4.574946 10.534204 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000378834 -0.000023411 -0.000182483 2 6 0.000539765 0.000025194 0.000270227 3 7 -0.000230648 -0.000012447 -0.000008209 4 6 -0.000149249 -0.000003601 -0.000412280 5 7 0.000249768 0.000015142 0.000288455 6 1 -0.000034650 -0.000000999 -0.000079638 7 1 0.000003848 0.000000122 0.000123928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539765 RMS 0.000213451 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000379( 1) -0.000023( 8) -0.000182( 15) 2 C 0.000540( 2) 0.000025( 9) 0.000270( 16) 3 N -0.000231( 3) -0.000012( 10) -0.000008( 17) 4 C -0.000149( 4) -0.000004( 11) -0.000412( 18) 5 N 0.000250( 5) 0.000015( 12) 0.000288( 19) 6 H -0.000035( 6) -0.000001( 13) -0.000080( 20) 7 H 0.000004( 7) 0.000000( 14) 0.000124( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000539765 RMS 0.000213451 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 --- 0.03227 0.06582 0.06975 0.10621 0.21308 Eigenvalues --- 0.24380 0.27486 0.29909 0.46360 0.57613 Eigenvalues --- 0.64747 0.86922 0.98584 1.26462 1.35734 Angle between quadratic step and forces= 50.14 degrees. Linear search not attempted -- first point. TrRot= -0.000039 -0.000009 -0.000063 0.000002 0.000090 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.69006 -0.00038 0.00000 -0.00073 -0.00089 -1.69094 Y1 0.00009 -0.00002 0.00000 -0.00010 -0.00012 -0.00002 Z1 -1.31049 -0.00018 0.00000 -0.00010 -0.00001 -1.31049 X2 -1.64395 0.00054 0.00000 0.00071 0.00078 -1.64317 Y2 -0.00011 0.00003 0.00000 0.00009 0.00007 -0.00004 Z2 1.21607 0.00027 0.00000 0.00039 0.00047 1.21654 X3 0.60777 -0.00023 0.00000 0.00007 0.00023 0.60800 Y3 0.00005 -0.00001 0.00000 -0.00006 -0.00007 -0.00002 Z3 2.19025 -0.00001 0.00000 0.00001 -0.00010 2.19014 X4 2.08120 -0.00015 0.00000 -0.00013 -0.00017 2.08103 Y4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 Z4 0.04448 -0.00041 0.00000 -0.00063 -0.00088 0.04360 X5 0.85164 0.00025 0.00000 0.00019 -0.00003 0.85161 Y5 -0.00007 0.00002 0.00000 0.00008 0.00007 0.00000 Z5 -2.09735 0.00029 0.00000 -0.00001 -0.00015 -2.09750 X6 -3.44415 -0.00003 0.00000 0.00011 0.00026 -3.44389 Y6 -0.00010 0.00000 0.00000 0.00006 0.00004 -0.00006 Z6 2.18366 -0.00008 0.00000 -0.00068 -0.00043 2.18323 X7 4.12521 0.00000 0.00000 -0.00015 -0.00019 4.12502 Y7 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 Z7 0.08665 0.00012 0.00000 0.00154 0.00110 0.08775 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.001103 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-6.694063D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H2N2O1|PCUSER|16-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||1,2,4-Oxadiazole||0,1|O,-0.8943 387278,0.0000486912,-0.6934799482|C,-0.8699418315,-0.0000575996,0.6435 144018|N,0.3216188244,0.0000249377,1.1590285372|C,1.1013240806,0.00001 25495,0.0235396135|N,0.4506689898,-0.0000349762,-1.1098686386|H,-1.822 5655564,-0.000052686,1.1555447649|H,2.1829671851,0.0000037263,0.045851 4388||Version=x86-Win32-G03RevB.04|State=1-A|HF=-262.0863655|RMSD=9.53 2e-009|RMSF=2.135e-004|Dipole=-0.2003504,-0.0000375,0.4026543|DipoleDe riv=-0.5810871,0.0000057,-0.2075355,0.0000475,-0.0791194,0.0000459,-0. 0828518,-0.0000237,-0.4138926,0.5303104,0.000013,0.165433,-0.000051,0. 1611854,0.0000017,0.1682623,-0.0000203,0.5794309,-0.6385396,0.0000087, 0.0291462,-0.0000034,-0.284999,-0.0000033,0.0214977,0.0000087,-0.44650 33,0.4930495,0.000006,-0.1382434,-0.0000064,0.1036469,-0.0000102,-0.15 42928,-0.000001,0.3715332,0.1194708,-0.0000268,0.1175742,-0.0000187,-0 .1842785,-0.0000187,0.0105498,0.0000319,-0.2819869,0.0563993,-0.000005 8,0.0134613,0.0000277,0.1485771,-0.0000179,0.0283578,0.0000067,0.09024 57,0.0203967,-0.0000007,0.0201641,0.0000043,0.1349875,0.0000025,0.0084 771,-0.0000024,0.1011731|Polar=40.1312479,0.0004168,15.8399092,-2.3816 467,0.0001649,33.5868222|PolarDeriv=-6.2124472,0.0003028,0.4485648,-2. 407318,0.0000433,-1.4836927,0.000834,-1.4425451,0.0005169,-0.00003,-1. 1106262,0.0004532,-2.1137244,-0.0000706,-0.5008972,-3.1207063,0.000250 6,-3.6772536,-1.064288,-0.0004111,-0.5955814,1.6754396,0.0000916,-1.43 17381,-0.0013846,-3.0734805,-0.0011733,0.0007381,0.5997913,-0.0007196, -1.0738061,-0.0001496,0.1699816,1.1870975,-0.0002602,0.6663495,3.65145 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T. A. EDISON. Job cpu time: 0 days 0 hours 8 minutes 19.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 05:57:27 2010.