Entering Gaussian System, Link 0=g03 Input=a0004.gjf Output=a0004.log Initial command: l1.exe .\gxx.inp a0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3784. 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; ------------- Nitroethylene ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.66341 0.34607 0.00015 N -0.43184 0.35694 0.00004 O 0.27271 1.3645 -0.00001 C 0.21308 -0.95909 -0.00003 H -0.51096 -1.76268 0.00003 C 1.53537 -1.07103 -0.00015 H 2.00181 -2.0503 -0.0002 H 2.16684 -0.18944 -0.0002 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 -1.663407 0.346070 0.000148 2 7 0 -0.431839 0.356944 0.000045 3 8 0 0.272714 1.364498 -0.000012 4 6 0 0.213083 -0.959087 -0.000026 5 1 0 -0.510964 -1.762685 0.000034 6 6 0 1.535371 -1.071034 -0.000147 7 1 0 2.001809 -2.050297 -0.000197 8 1 0 2.166842 -0.189440 -0.000197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 1.231616 0.000000 3 O 2.187638 1.229455 0.000000 4 C 2.285749 1.465558 2.324349 0.000000 5 H 2.403117 2.121105 3.223883 1.081672 0.000000 6 C 3.498624 2.430851 2.743377 1.327019 2.160062 7 H 4.379085 3.423076 3.827609 2.095300 2.529180 8 H 3.867503 2.655499 2.449988 2.099888 3.105760 6 7 8 6 C 0.000000 7 H 1.084675 0.000000 8 H 1.084419 1.868161 0.000000 Stoichiometry C2H3NO2 Framework group C1[X(C2H3NO2)] Deg. of freedom 18 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 1.545539 -0.705688 -0.000148 2 7 0 0.559343 0.032076 -0.000045 3 8 0 0.587879 1.261200 0.000012 4 6 0 -0.739453 -0.646885 0.000026 5 1 0 -0.631550 -1.723162 -0.000034 6 6 0 -1.871470 0.045585 0.000147 7 1 0 -2.827068 -0.467594 0.000197 8 1 0 -1.858589 1.129927 0.000197 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7665597 4.6679053 3.3420733 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 2.920646204958 -1.333556543908 -0.000279602175 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 2.920646204958 -1.333556543908 -0.000279602175 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 2.920646204958 -1.333556543908 -0.000279602175 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 2.920646204958 -1.333556543908 -0.000279602175 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 1.057005080489 0.060615118724 -0.000084267043 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N2 Shell 6 SP 3 bf 17 - 20 1.057005080489 0.060615118724 -0.000084267043 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N2 Shell 7 SP 1 bf 21 - 24 1.057005080489 0.060615118724 -0.000084267043 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 1.057005080489 0.060615118724 -0.000084267043 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 1.110930532301 2.383322029569 0.000022600750 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 O3 Shell 10 SP 3 bf 32 - 35 1.110930532301 2.383322029569 0.000022600750 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 O3 Shell 11 SP 1 bf 36 - 39 1.110930532301 2.383322029569 0.000022600750 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 1.110930532301 2.383322029569 0.000022600750 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.397364026766 -1.222436038514 0.000049282360 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 -1.397364026766 -1.222436038514 0.000049282360 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 -1.397364026766 -1.222436038514 0.000049282360 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.397364026766 -1.222436038514 0.000049282360 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.193456335346 -3.256304340193 -0.000063398041 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -1.193456335346 -3.256304340193 -0.000063398041 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 -3.536566553336 0.086143642754 0.000278209812 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 20 SP 3 bf 64 - 67 -3.536566553336 0.086143642754 0.000278209812 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 21 SP 1 bf 68 - 71 -3.536566553336 0.086143642754 0.000278209812 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 -3.536566553336 0.086143642754 0.000278209812 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -5.342384641303 -0.883624347700 0.000371332511 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 -5.342384641303 -0.883624347700 0.000371332511 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.512225004238 2.135253346097 0.000372993202 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -3.512225004238 2.135253346097 0.000372993202 0.1612777588D+00 0.1000000000D+01 There are 81 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 167.0131736549 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 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) (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) 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) = -283.087909987 A.U. after 15 cycles Convg = 0.6706D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 81 NOA= 19 NOB= 19 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 17 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= 2.22D-15 Conv= 1.00D-12. Inverted reduced A of dimension 142 with in-core refinement. Isotropic polarizability for W= 0.000000 34.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18630 -19.18501 -14.57706 -10.26246 -10.23777 Alpha occ. eigenvalues -- -1.22800 -1.05623 -0.84671 -0.71819 -0.58810 Alpha occ. eigenvalues -- -0.54962 -0.53500 -0.51925 -0.48030 -0.43112 Alpha occ. eigenvalues -- -0.32070 -0.31279 -0.31091 -0.29584 Alpha virt. eigenvalues -- -0.09569 0.01159 0.09274 0.11397 0.13526 Alpha virt. eigenvalues -- 0.22400 0.26157 0.29135 0.35203 0.46945 Alpha virt. eigenvalues -- 0.50136 0.53043 0.57851 0.59454 0.63655 Alpha virt. eigenvalues -- 0.71032 0.71657 0.77252 0.81546 0.82669 Alpha virt. eigenvalues -- 0.84010 0.90310 0.93417 0.98757 0.98780 Alpha virt. eigenvalues -- 1.00501 1.05215 1.12064 1.17174 1.22572 Alpha virt. eigenvalues -- 1.28313 1.36150 1.42454 1.45299 1.61244 Alpha virt. eigenvalues -- 1.62061 1.73099 1.78259 1.79176 1.80107 Alpha virt. eigenvalues -- 1.89114 1.93033 1.99796 2.06312 2.07519 Alpha virt. eigenvalues -- 2.09703 2.16912 2.28825 2.39615 2.48692 Alpha virt. eigenvalues -- 2.57144 2.63770 2.67389 2.85716 2.87082 Alpha virt. eigenvalues -- 3.03272 3.07965 3.64189 3.76234 3.84732 Alpha virt. eigenvalues -- 4.07707 4.29968 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.18630 -19.18501 -14.57706 -10.26246 -10.23777 1 1 O 1S 0.99283 0.00517 -0.00003 0.00000 -0.00003 2 2S 0.02597 0.00022 0.00024 -0.00005 -0.00013 3 2PX -0.00110 -0.00002 -0.00016 -0.00001 0.00001 4 2PY 0.00082 -0.00002 0.00013 0.00005 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01255 -0.00075 -0.00029 0.00024 0.00087 7 3PX -0.00131 0.00034 0.00002 -0.00045 -0.00033 8 3PY 0.00100 0.00008 0.00007 -0.00029 0.00011 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00749 0.00007 -0.00005 0.00024 -0.00003 11 4YY -0.00765 -0.00009 0.00006 -0.00007 -0.00010 12 4ZZ -0.00790 -0.00003 0.00009 -0.00002 -0.00009 13 4XY -0.00032 0.00002 0.00009 -0.00001 -0.00001 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 N 1S 0.00005 0.00005 0.99282 -0.00014 0.00001 17 2S 0.00044 0.00048 0.03435 -0.00007 -0.00002 18 2PX 0.00017 0.00003 0.00043 0.00009 0.00000 19 2PY -0.00009 0.00020 0.00020 0.00001 -0.00003 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00223 -0.00263 0.00345 0.00281 -0.00091 22 3PX -0.00274 -0.00009 -0.00039 0.00015 -0.00020 23 3PY 0.00149 -0.00383 -0.00022 0.00205 0.00033 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00040 0.00025 -0.00813 -0.00066 0.00008 26 4YY -0.00018 -0.00089 -0.00794 -0.00036 -0.00001 27 4ZZ 0.00011 0.00013 -0.00812 -0.00006 0.00000 28 4XY 0.00063 0.00002 -0.00014 -0.00023 0.00006 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S -0.00514 0.99280 -0.00003 0.00005 -0.00001 32 2S -0.00008 0.02587 0.00025 0.00021 -0.00005 33 2PX -0.00004 -0.00004 0.00000 0.00006 0.00002 34 2PY 0.00000 -0.00139 -0.00021 -0.00003 0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00046 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4XZ 0.00018 45 4YZ 0.01186 46 4 C 1S 1.99169 47 2S 0.72418 48 2PX 0.68838 49 2PY 0.75118 50 2PZ 0.61177 51 3S 0.46334 52 3PX 0.07422 53 3PY 0.18608 54 3PZ 0.42364 55 4XX 0.00586 56 4YY 0.01500 57 4ZZ -0.02430 58 4XY 0.01502 59 4XZ 0.00539 60 4YZ 0.00240 61 5 H 1S 0.52489 62 2S 0.28499 63 6 C 1S 1.99175 64 2S 0.71271 65 2PX 0.77156 66 2PY 0.77542 67 2PZ 0.51047 68 3S 0.60489 69 3PX 0.26714 70 3PY 0.28125 71 3PZ 0.38556 72 4XX 0.00946 73 4YY 0.01369 74 4ZZ -0.02585 75 4XY 0.00934 76 4XZ 0.00405 77 4YZ 0.00158 78 7 H 1S 0.52402 79 2S 0.29390 80 8 H 1S 0.51835 81 2S 0.27466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.266709 0.267259 -0.090632 -0.078180 0.005478 0.007737 2 N 0.267259 5.785224 0.311976 0.273259 -0.035219 -0.034675 3 O -0.090632 0.311976 8.242412 -0.093372 0.003812 0.003105 4 C -0.078180 0.273259 -0.093372 4.935046 0.365030 0.573889 5 H 0.005478 -0.035219 0.003812 0.365030 0.514752 -0.044912 6 C 0.007737 -0.034675 0.003105 0.573889 -0.044912 5.099292 7 H -0.000095 0.002857 0.000443 -0.016490 -0.003099 0.349970 8 H 0.000250 -0.010555 0.015904 -0.025324 0.004039 0.358625 7 8 1 O -0.000095 0.000250 2 N 0.002857 -0.010555 3 O 0.000443 0.015904 4 C -0.016490 -0.025324 5 H -0.003099 0.004039 6 C 0.349970 0.358625 7 H 0.512252 -0.027917 8 H -0.027917 0.477989 Mulliken atomic charges: 1 1 O -0.378526 2 N 0.439875 3 O -0.393649 4 C 0.066143 5 H 0.190120 6 C -0.313032 7 H 0.182079 8 H 0.206989 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.378526 2 N 0.439875 3 O -0.393649 4 C 0.256262 5 H 0.000000 6 C 0.076037 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.591191 2 N 1.019169 3 O -0.591892 4 C -0.048664 5 H 0.066423 6 C -0.022575 7 H 0.063719 8 H 0.105010 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.591191 2 N 1.019169 3 O -0.591892 4 C 0.017759 5 H 0.000000 6 C 0.146154 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 362.1929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7254 Y= -1.2044 Z= 0.0002 Tot= 3.9153 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2092 YY= -28.7489 ZZ= -28.1710 XY= 0.5780 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8338 YY= -0.7058 ZZ= -0.1280 XY= 0.5780 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.8616 YYY= -2.4317 ZZZ= -0.0010 XYY= -2.5289 XXY= 1.9903 XXZ= 0.0015 XZZ= 5.0889 YZZ= 1.1642 YYZ= 0.0000 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.2143 YYYY= -116.6834 ZZZZ= -23.9014 XXXY= 4.4850 XXXZ= 0.0082 YYYX= -1.9343 YYYZ= -0.0018 ZZZX= 0.0107 ZZZY= -0.0020 XXYY= -67.6910 XXZZ= -54.8352 YYZZ= -24.4547 XXYZ= -0.0011 YYXZ= 0.0033 ZZXY= -0.9343 N-N= 1.670131736549D+02 E-N=-9.966522132046D+02 KE= 2.806131783228D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.18630 29.03176 2 (A)--O -19.18501 29.03095 3 (A)--O -14.57706 21.96504 4 (A)--O -10.26246 15.87887 5 (A)--O -10.23777 15.87871 6 (A)--O -1.22800 2.50803 7 (A)--O -1.05623 2.81819 8 (A)--O -0.84671 1.79508 9 (A)--O -0.71819 1.94760 10 (A)--O -0.58810 2.07307 11 (A)--O -0.54962 1.83401 12 (A)--O -0.53500 1.76088 13 (A)--O -0.51925 2.18354 14 (A)--O -0.48030 1.69957 15 (A)--O -0.43112 1.25214 16 (A)--O -0.32070 1.28022 17 (A)--O -0.31279 2.39091 18 (A)--O -0.31091 2.39160 19 (A)--O -0.29584 2.58641 20 (A)--V -0.09569 2.20216 21 (A)--V 0.01159 1.95777 22 (A)--V 0.09274 1.11519 23 (A)--V 0.11397 1.34772 24 (A)--V 0.13526 1.76272 25 (A)--V 0.22400 1.55631 26 (A)--V 0.26157 3.19891 27 (A)--V 0.29135 1.91353 28 (A)--V 0.35203 2.57281 29 (A)--V 0.46945 2.26187 30 (A)--V 0.50136 2.01006 31 (A)--V 0.53043 2.06334 32 (A)--V 0.57851 2.44731 33 (A)--V 0.59454 2.25562 34 (A)--V 0.63655 2.27666 35 (A)--V 0.71032 2.60464 36 (A)--V 0.71657 2.65333 37 (A)--V 0.77252 2.71691 38 (A)--V 0.81546 2.75115 39 (A)--V 0.82669 2.72035 40 (A)--V 0.84010 2.58694 41 (A)--V 0.90310 2.63706 42 (A)--V 0.93417 3.43879 43 (A)--V 0.98757 2.48202 44 (A)--V 0.98780 3.26077 45 (A)--V 1.00501 2.79339 46 (A)--V 1.05215 2.48858 47 (A)--V 1.12064 2.56997 48 (A)--V 1.17174 2.69796 49 (A)--V 1.22572 2.64076 50 (A)--V 1.28313 2.48886 51 (A)--V 1.36150 2.61718 52 (A)--V 1.42454 2.71109 53 (A)--V 1.45299 2.75082 54 (A)--V 1.61244 2.78528 55 (A)--V 1.62061 3.18982 56 (A)--V 1.73099 3.21700 57 (A)--V 1.78259 2.94700 58 (A)--V 1.79176 2.88637 59 (A)--V 1.80107 2.84569 60 (A)--V 1.89114 3.31159 61 (A)--V 1.93033 3.22302 62 (A)--V 1.99796 3.41324 63 (A)--V 2.06312 3.32240 64 (A)--V 2.07519 3.63117 65 (A)--V 2.09703 3.64896 66 (A)--V 2.16912 3.58026 67 (A)--V 2.28825 3.57156 68 (A)--V 2.39615 4.18123 69 (A)--V 2.48692 3.78282 70 (A)--V 2.57144 4.30044 71 (A)--V 2.63770 4.45805 72 (A)--V 2.67389 3.97245 73 (A)--V 2.85716 4.95118 74 (A)--V 2.87082 5.31843 75 (A)--V 3.03272 5.04043 76 (A)--V 3.07965 4.84801 77 (A)--V 3.64189 9.95570 78 (A)--V 3.76234 9.83585 79 (A)--V 3.84732 10.26147 80 (A)--V 4.07707 10.08524 81 (A)--V 4.29968 10.06498 Total kinetic energy from orbitals= 2.806131783228D+02 Exact polarizability: 50.035 -5.864 38.242 -0.003 0.002 14.366 Approx polarizability: 80.957 -22.835 75.905 -0.006 0.004 20.589 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000009820 0.000008496 0.000000486 2 7 0.000041588 0.000006349 -0.000001474 3 8 -0.000035784 -0.000042474 0.000000505 4 6 -0.000056921 0.000058276 0.000000496 5 1 0.000042383 -0.000000010 -0.000000018 6 6 0.000005792 -0.000047091 0.000000088 7 1 0.000000148 0.000009486 -0.000000121 8 1 -0.000007026 0.000006969 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058276 RMS 0.000025737 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000010( 1) 0.000008( 9) 0.000000( 17) 2 N 0.000042( 2) 0.000006( 10) -0.000001( 18) 3 O -0.000036( 3) -0.000042( 11) 0.000001( 19) 4 C -0.000057( 4) 0.000058( 12) 0.000000( 20) 5 H 0.000042( 5) 0.000000( 13) 0.000000( 21) 6 C 0.000006( 6) -0.000047( 14) 0.000000( 22) 7 H 0.000000( 7) 0.000009( 15) 0.000000( 23) 8 H -0.000007( 8) 0.000007( 16) 0.000000( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000058276 RMS 0.000025737 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 167.0131736549 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 167.0131736549 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) = -283.090769095 A.U. after 11 cycles Convg = 0.9929D-09 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 81 NOA= 19 NOB= 19 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 34.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18686 -19.18554 -14.57737 -10.25940 -10.23431 Alpha occ. eigenvalues -- -1.22856 -1.05685 -0.84452 -0.71595 -0.58681 Alpha occ. eigenvalues -- -0.54859 -0.53541 -0.51875 -0.47771 -0.42754 Alpha occ. eigenvalues -- -0.31813 -0.31349 -0.31159 -0.29674 Alpha virt. eigenvalues -- -0.09485 0.01374 0.09764 0.11861 0.13871 Alpha virt. eigenvalues -- 0.22796 0.26097 0.29502 0.35372 0.47221 Alpha virt. eigenvalues -- 0.50478 0.53170 0.58012 0.59807 0.64085 Alpha virt. eigenvalues -- 0.71023 0.71588 0.77168 0.82008 0.82710 Alpha virt. eigenvalues -- 0.84088 0.90625 0.93259 0.98652 0.98712 Alpha virt. eigenvalues -- 1.00547 1.05355 1.12280 1.17229 1.22662 Alpha virt. eigenvalues -- 1.28398 1.36187 1.42512 1.45485 1.61530 Alpha virt. eigenvalues -- 1.62029 1.73149 1.78190 1.79177 1.79977 Alpha virt. eigenvalues -- 1.89220 1.93182 2.00014 2.06409 2.07551 Alpha virt. eigenvalues -- 2.09697 2.17156 2.29039 2.39788 2.48713 Alpha virt. eigenvalues -- 2.57291 2.64048 2.67344 2.85609 2.86976 Alpha virt. eigenvalues -- 3.03364 3.07968 3.64089 3.76228 3.84618 Alpha virt. eigenvalues -- 4.08062 4.30234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.275380 0.268037 -0.090526 -0.078528 0.005415 0.007652 2 N 0.268037 5.782996 0.312860 0.274794 -0.035993 -0.035050 3 O -0.090526 0.312860 8.243520 -0.092803 0.003803 0.002945 4 C -0.078528 0.274794 -0.092803 4.935611 0.365306 0.575444 5 H 0.005415 -0.035993 0.003803 0.365306 0.514685 -0.043898 6 C 0.007652 -0.035050 0.002945 0.575444 -0.043898 5.091999 7 H -0.000092 0.002817 0.000431 -0.016536 -0.003063 0.351636 8 H 0.000243 -0.010552 0.015475 -0.026431 0.004004 0.359568 7 8 1 O -0.000092 0.000243 2 N 0.002817 -0.010552 3 O 0.000431 0.015475 4 C -0.016536 -0.026431 5 H -0.003063 0.004004 6 C 0.351636 0.359568 7 H 0.500328 -0.026904 8 H -0.026904 0.475378 Mulliken atomic charges: 1 1 O -0.387580 2 N 0.440092 3 O -0.395704 4 C 0.063144 5 H 0.189742 6 C -0.310297 7 H 0.191383 8 H 0.209220 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.387580 2 N 0.440092 3 O -0.395704 4 C 0.252886 5 H 0.000000 6 C 0.090307 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.606248 2 N 1.031206 3 O -0.595793 4 C -0.062376 5 H 0.066728 6 C -0.012240 7 H 0.072220 8 H 0.106503 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.606248 2 N 1.031206 3 O -0.595793 4 C 0.004352 5 H 0.000000 6 C 0.166483 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 362.0122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9659 Y= -1.1764 Z= 0.0002 Tot= 4.1367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9505 YY= -28.7741 ZZ= -28.1613 XY= 0.6257 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0115 YY= -0.8121 ZZ= -0.1993 XY= 0.6257 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.4403 YYY= -2.3967 ZZZ= -0.0010 XYY= -2.7371 XXY= 2.0055 XXZ= 0.0016 XZZ= 4.9644 YZZ= 1.1867 YYZ= 0.0000 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -266.1635 YYYY= -116.7496 ZZZZ= -23.8770 XXXY= 4.9369 XXXZ= 0.0081 YYYX= -1.9036 YYYZ= -0.0018 ZZZX= 0.0106 ZZZY= -0.0020 XXYY= -67.5517 XXZZ= -54.6615 YYZZ= -24.4654 XXYZ= -0.0011 YYXZ= 0.0033 ZZXY= -0.9226 N-N= 1.670131736549D+02 E-N=-9.966936089105D+02 KE= 2.806152765162D+02 Exact polarizability: 50.095 -5.802 38.197 -0.003 0.002 14.368 Approx polarizability: 81.114 -22.493 75.579 -0.006 0.004 20.593 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001648694 -0.000164563 -0.000000578 2 7 -0.002753245 -0.000112233 0.000001632 3 8 0.001064241 0.000011149 -0.000000545 4 6 0.000589949 -0.000054789 -0.000000532 5 1 -0.000069313 0.000084817 0.000000000 6 6 -0.000249950 0.000119692 -0.000000044 7 1 -0.000028853 0.000102040 0.000000111 8 1 -0.000201524 0.000013887 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002753245 RMS 0.000706012 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 167.0131736549 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 167.0131736549 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) = -283.085229564 A.U. after 11 cycles Convg = 0.9796D-09 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 81 NOA= 19 NOB= 19 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 8.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 34.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18575 -19.18447 -14.57673 -10.26555 -10.24125 Alpha occ. eigenvalues -- -1.22744 -1.05560 -0.84895 -0.72045 -0.58955 Alpha occ. eigenvalues -- -0.55057 -0.53459 -0.51998 -0.48263 -0.43468 Alpha occ. eigenvalues -- -0.32360 -0.31181 -0.31024 -0.29493 Alpha virt. eigenvalues -- -0.09659 0.00950 0.08752 0.10927 0.13202 Alpha virt. eigenvalues -- 0.22010 0.26212 0.28755 0.35049 0.46666 Alpha virt. eigenvalues -- 0.49788 0.52915 0.57691 0.59101 0.63224 Alpha virt. eigenvalues -- 0.71041 0.71729 0.77312 0.81055 0.82626 Alpha virt. eigenvalues -- 0.83965 0.90006 0.93575 0.98776 0.98911 Alpha virt. eigenvalues -- 1.00469 1.05083 1.11855 1.17120 1.22485 Alpha virt. eigenvalues -- 1.28227 1.36107 1.42397 1.45118 1.60956 Alpha virt. eigenvalues -- 1.62092 1.73046 1.78328 1.79173 1.80239 Alpha virt. eigenvalues -- 1.89001 1.92886 1.99575 2.06215 2.07483 Alpha virt. eigenvalues -- 2.09714 2.16669 2.28607 2.39440 2.48673 Alpha virt. eigenvalues -- 2.56997 2.63490 2.67434 2.85820 2.87193 Alpha virt. eigenvalues -- 3.03177 3.07965 3.64289 3.76239 3.84848 Alpha virt. eigenvalues -- 4.07349 4.29701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.258133 0.266386 -0.090736 -0.077831 0.005542 0.007824 2 N 0.266386 5.787645 0.311078 0.271633 -0.034441 -0.034286 3 O -0.090736 0.311078 8.241353 -0.093959 0.003821 0.003265 4 C -0.077831 0.271633 -0.093959 4.934905 0.364740 0.571984 5 H 0.005542 -0.034441 0.003821 0.364740 0.514817 -0.045931 6 C 0.007824 -0.034286 0.003265 0.571984 -0.045931 5.107091 7 H -0.000098 0.002897 0.000455 -0.016429 -0.003135 0.348068 8 H 0.000257 -0.010554 0.016347 -0.024222 0.004075 0.357656 7 8 1 O -0.000098 0.000257 2 N 0.002897 -0.010554 3 O 0.000455 0.016347 4 C -0.016429 -0.024222 5 H -0.003135 0.004075 6 C 0.348068 0.357656 7 H 0.524519 -0.028950 8 H -0.028950 0.480623 Mulliken atomic charges: 1 1 O -0.369478 2 N 0.439642 3 O -0.391624 4 C 0.069179 5 H 0.190513 6 C -0.315673 7 H 0.172674 8 H 0.204767 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.369478 2 N 0.439642 3 O -0.391624 4 C 0.259692 5 H 0.000000 6 C 0.061768 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.576189 2 N 1.007342 3 O -0.588080 4 C -0.035182 5 H 0.066170 6 C -0.032784 7 H 0.055150 8 H 0.103573 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.576189 2 N 1.007342 3 O -0.588080 4 C 0.030988 5 H 0.000000 6 C 0.125939 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 362.3755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4852 Y= -1.2328 Z= 0.0002 Tot= 3.6968 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4699 YY= -28.7240 ZZ= -28.1808 XY= 0.5302 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6550 YY= -0.5991 ZZ= -0.0559 XY= 0.5302 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.2750 YYY= -2.4675 ZZZ= -0.0010 XYY= -2.3206 XXY= 1.9767 XXZ= 0.0015 XZZ= 5.2132 YZZ= 1.1413 YYZ= 0.0000 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -272.3041 YYYY= -116.6187 ZZZZ= -23.9259 XXXY= 4.0281 XXXZ= 0.0084 YYYX= -1.9656 YYYZ= -0.0018 ZZZX= 0.0107 ZZZY= -0.0020 XXYY= -67.8337 XXZZ= -55.0103 YYZZ= -24.4443 XXYZ= -0.0010 YYXZ= 0.0033 ZZXY= -0.9458 N-N= 1.670131736549D+02 E-N=-9.966108429126D+02 KE= 2.806111068370D+02 Exact polarizability: 49.996 -5.922 38.289 -0.003 0.002 14.364 Approx polarizability: 80.844 -23.162 76.233 -0.006 0.004 20.585 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001598384 0.000169206 -0.000000397 2 7 0.002640441 0.000163706 0.000001320 3 8 -0.001049985 -0.000098877 -0.000000463 4 6 -0.000369770 0.000071213 -0.000000462 5 1 0.000001421 -0.000038182 0.000000035 6 6 0.000152772 -0.000164415 -0.000000132 7 1 0.000005920 -0.000096809 0.000000133 8 1 0.000217584 -0.000005843 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.002640441 RMS 0.000675304 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 167.0131736549 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 167.0131736549 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) = -283.088873718 A.U. after 10 cycles Convg = 0.7307D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 81 NOA= 19 NOB= 19 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 34.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18655 -19.18541 -14.57720 -10.26145 -10.23722 Alpha occ. eigenvalues -- -1.22829 -1.05652 -0.84613 -0.71786 -0.58772 Alpha occ. eigenvalues -- -0.54917 -0.53520 -0.51958 -0.47966 -0.43057 Alpha occ. eigenvalues -- -0.31993 -0.31331 -0.31132 -0.29611 Alpha virt. eigenvalues -- -0.09573 0.01214 0.09512 0.11281 0.13855 Alpha virt. eigenvalues -- 0.22426 0.26149 0.29134 0.35192 0.47115 Alpha virt. eigenvalues -- 0.50215 0.53084 0.57922 0.59540 0.63656 Alpha virt. eigenvalues -- 0.71043 0.71598 0.77314 0.81574 0.82580 Alpha virt. eigenvalues -- 0.84284 0.90238 0.93380 0.98708 0.98852 Alpha virt. eigenvalues -- 1.00485 1.05134 1.12166 1.17194 1.22610 Alpha virt. eigenvalues -- 1.28324 1.36165 1.42468 1.45335 1.61280 Alpha virt. eigenvalues -- 1.62021 1.73116 1.78225 1.79147 1.80071 Alpha virt. eigenvalues -- 1.89123 1.93093 1.99837 2.06346 2.07546 Alpha virt. eigenvalues -- 2.09670 2.16942 2.28851 2.39651 2.48707 Alpha virt. eigenvalues -- 2.57160 2.63830 2.67359 2.85678 2.87032 Alpha virt. eigenvalues -- 3.03313 3.07944 3.64178 3.76239 3.84659 Alpha virt. eigenvalues -- 4.07758 4.30054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.259253 0.268391 -0.090629 -0.077510 0.005160 0.007707 2 N 0.268391 5.784537 0.311303 0.274412 -0.034656 -0.034966 3 O -0.090629 0.311303 8.252193 -0.093652 0.003746 0.002930 4 C -0.077510 0.274412 -0.093652 4.929750 0.365888 0.575158 5 H 0.005160 -0.034656 0.003746 0.365888 0.503996 -0.044085 6 C 0.007707 -0.034966 0.002930 0.575158 -0.044085 5.100055 7 H -0.000094 0.002801 0.000440 -0.015500 -0.003006 0.350288 8 H 0.000250 -0.010736 0.016133 -0.025828 0.004034 0.357882 7 8 1 O -0.000094 0.000250 2 N 0.002801 -0.010736 3 O 0.000440 0.016133 4 C -0.015500 -0.025828 5 H -0.003006 0.004034 6 C 0.350288 0.357882 7 H 0.507685 -0.028440 8 H -0.028440 0.487686 Mulliken atomic charges: 1 1 O -0.372529 2 N 0.438914 3 O -0.402464 4 C 0.067281 5 H 0.198924 6 C -0.314969 7 H 0.185824 8 H 0.199018 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.372529 2 N 0.438914 3 O -0.402464 4 C 0.266205 5 H 0.000000 6 C 0.069873 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.583794 2 N 1.020651 3 O -0.602779 4 C -0.048269 5 H 0.073000 6 C -0.024507 7 H 0.066320 8 H 0.099377 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.583794 2 N 1.020651 3 O -0.602779 4 C 0.024731 5 H 0.000000 6 C 0.141191 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 362.1739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6971 Y= -1.3880 Z= 0.0002 Tot= 3.9491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.1829 YY= -28.7516 ZZ= -28.1690 XY= 0.6138 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8516 YY= -0.7171 ZZ= -0.1345 XY= 0.6138 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.7252 YYY= -3.0052 ZZZ= -0.0010 XYY= -2.5411 XXY= 1.6279 XXZ= 0.0015 XZZ= 5.1091 YZZ= 1.0888 YYZ= 0.0000 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268.8679 YYYY= -116.5843 ZZZZ= -23.8959 XXXY= 4.8239 XXXZ= 0.0082 YYYX= -1.7947 YYYZ= -0.0018 ZZZX= 0.0107 ZZZY= -0.0020 XXYY= -67.6896 XXZZ= -54.8442 YYZZ= -24.4528 XXYZ= -0.0011 YYXZ= 0.0033 ZZXY= -0.9196 N-N= 1.670131736549D+02 E-N=-9.966584019213D+02 KE= 2.806133224039D+02 Exact polarizability: 50.096 -5.911 38.196 -0.003 0.002 14.364 Approx polarizability: 81.247 -22.967 75.698 -0.006 0.004 20.585 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000681957 0.001219020 -0.000000406 2 7 0.000279991 -0.002453761 0.000001368 3 8 0.000238953 0.001766146 -0.000000460 4 6 0.000204767 -0.000284004 -0.000000525 5 1 -0.000075693 -0.000036063 0.000000033 6 6 -0.000119470 -0.000028876 -0.000000096 7 1 0.000082582 -0.000106654 0.000000121 8 1 0.000070826 -0.000075809 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453761 RMS 0.000689217 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 167.0131736549 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 167.0131736549 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) = -283.087082824 A.U. after 10 cycles Convg = 0.7633D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 81 NOA= 19 NOB= 19 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 8.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 34.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18606 -19.18464 -14.57692 -10.26348 -10.23832 Alpha occ. eigenvalues -- -1.22773 -1.05594 -0.84731 -0.71855 -0.58854 Alpha occ. eigenvalues -- -0.55008 -0.53481 -0.51893 -0.48092 -0.43165 Alpha occ. eigenvalues -- -0.32149 -0.31229 -0.31056 -0.29554 Alpha virt. eigenvalues -- -0.09566 0.01104 0.09012 0.11512 0.13201 Alpha virt. eigenvalues -- 0.22386 0.26163 0.29137 0.35215 0.46774 Alpha virt. eigenvalues -- 0.50055 0.52999 0.57783 0.59368 0.63652 Alpha virt. eigenvalues -- 0.71020 0.71712 0.77175 0.81510 0.82766 Alpha virt. eigenvalues -- 0.83746 0.90387 0.93446 0.98663 0.98858 Alpha virt. eigenvalues -- 1.00514 1.05297 1.11963 1.17156 1.22535 Alpha virt. eigenvalues -- 1.28301 1.36134 1.42439 1.45262 1.61207 Alpha virt. eigenvalues -- 1.62099 1.73081 1.78292 1.79192 1.80153 Alpha virt. eigenvalues -- 1.89103 1.92973 1.99753 2.06277 2.07491 Alpha virt. eigenvalues -- 2.09736 2.16882 2.28797 2.39578 2.48677 Alpha virt. eigenvalues -- 2.57128 2.63709 2.67418 2.85734 2.87150 Alpha virt. eigenvalues -- 3.03229 3.07985 3.64199 3.76227 3.84805 Alpha virt. eigenvalues -- 4.07655 4.29881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.274181 0.266106 -0.090630 -0.078871 0.005804 0.007768 2 N 0.266106 5.786091 0.312553 0.272055 -0.035786 -0.034376 3 O -0.090630 0.312553 8.232695 -0.093082 0.003880 0.003269 4 C -0.078871 0.272055 -0.093082 4.940511 0.363998 0.572607 5 H 0.005804 -0.035786 0.003880 0.363998 0.525825 -0.045765 6 C 0.007768 -0.034376 0.003269 0.572607 -0.045765 5.098645 7 H -0.000096 0.002914 0.000446 -0.017489 -0.003196 0.349633 8 H 0.000249 -0.010380 0.015677 -0.024821 0.004044 0.359228 7 8 1 O -0.000096 0.000249 2 N 0.002914 -0.010380 3 O 0.000446 0.015677 4 C -0.017489 -0.024821 5 H -0.003196 0.004044 6 C 0.349633 0.359228 7 H 0.516858 -0.027402 8 H -0.027402 0.468521 Mulliken atomic charges: 1 1 O -0.384511 2 N 0.440824 3 O -0.384808 4 C 0.065093 5 H 0.181195 6 C -0.311010 7 H 0.178333 8 H 0.214883 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.384511 2 N 0.440824 3 O -0.384808 4 C 0.246288 5 H 0.000000 6 C 0.082207 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.598549 2 N 1.017665 3 O -0.580989 4 C -0.049002 5 H 0.059791 6 C -0.020672 7 H 0.061140 8 H 0.110615 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.598549 2 N 1.017665 3 O -0.580989 4 C 0.010790 5 H 0.000000 6 C 0.151084 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 362.2134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7535 Y= -1.0206 Z= 0.0002 Tot= 3.8897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2356 YY= -28.7478 ZZ= -28.1732 XY= 0.5425 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8165 YY= -0.6956 ZZ= -0.1210 XY= 0.5425 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.9968 YYY= -1.8562 ZZZ= -0.0010 XYY= -2.5150 XXY= 2.3522 XXZ= 0.0016 XZZ= 5.0689 YZZ= 1.2396 YYZ= 0.0000 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.5638 YYYY= -116.7948 ZZZZ= -23.9072 XXXY= 4.1477 XXXZ= 0.0082 YYYX= -2.0738 YYYZ= -0.0018 ZZZX= 0.0107 ZZZY= -0.0020 XXYY= -67.6958 XXZZ= -54.8266 YYZZ= -24.4575 XXYZ= -0.0010 YYXZ= 0.0033 ZZXY= -0.9489 N-N= 1.670131736549D+02 E-N=-9.966457666433D+02 KE= 2.806129956377D+02 Exact polarizability: 49.976 -5.819 38.292 -0.003 0.002 14.368 Approx polarizability: 80.670 -22.700 76.116 -0.006 0.004 20.593 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000681865 -0.001212854 -0.000000566 2 7 -0.000341133 0.002502905 0.000001581 3 8 -0.000227888 -0.001840750 -0.000000550 4 6 -0.000045050 0.000319496 -0.000000465 5 1 0.000007744 0.000058499 0.000000002 6 6 0.000052914 -0.000047168 -0.000000081 7 1 -0.000075492 0.000118317 0.000000122 8 1 -0.000052960 0.000101556 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502905 RMS 0.000704231 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 167.0131736549 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 167.0131736549 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) = -283.087935473 A.U. after 9 cycles Convg = 0.4742D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 81 NOA= 19 NOB= 19 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 34.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18630 -19.18501 -14.57706 -10.26246 -10.23777 Alpha occ. eigenvalues -- -1.22800 -1.05623 -0.84672 -0.71819 -0.58810 Alpha occ. eigenvalues -- -0.54962 -0.53500 -0.51925 -0.48030 -0.43112 Alpha occ. eigenvalues -- -0.32070 -0.31279 -0.31091 -0.29584 Alpha virt. eigenvalues -- -0.09569 0.01159 0.09274 0.11396 0.13526 Alpha virt. eigenvalues -- 0.22400 0.26156 0.29135 0.35203 0.46945 Alpha virt. eigenvalues -- 0.50128 0.53050 0.57851 0.59452 0.63657 Alpha virt. eigenvalues -- 0.71021 0.71667 0.77251 0.81545 0.82669 Alpha virt. eigenvalues -- 0.84009 0.90310 0.93418 0.98757 0.98781 Alpha virt. eigenvalues -- 1.00502 1.05216 1.12064 1.17175 1.22572 Alpha virt. eigenvalues -- 1.28313 1.36150 1.42454 1.45299 1.61244 Alpha virt. eigenvalues -- 1.62061 1.73099 1.78259 1.79176 1.80107 Alpha virt. eigenvalues -- 1.89113 1.93033 1.99796 2.06312 2.07519 Alpha virt. eigenvalues -- 2.09703 2.16912 2.28825 2.39614 2.48692 Alpha virt. eigenvalues -- 2.57144 2.63770 2.67389 2.85716 2.87082 Alpha virt. eigenvalues -- 3.03271 3.07965 3.64189 3.76234 3.84732 Alpha virt. eigenvalues -- 4.07707 4.29968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.266721 0.267246 -0.090629 -0.078184 0.005478 0.007738 2 N 0.267246 5.785271 0.311962 0.273238 -0.035219 -0.034674 3 O -0.090629 0.311962 8.242423 -0.093373 0.003812 0.003105 4 C -0.078184 0.273238 -0.093373 4.935092 0.365030 0.573876 5 H 0.005478 -0.035219 0.003812 0.365030 0.514750 -0.044913 6 C 0.007738 -0.034674 0.003105 0.573876 -0.044913 5.099313 7 H -0.000095 0.002857 0.000443 -0.016491 -0.003099 0.349969 8 H 0.000250 -0.010555 0.015904 -0.025326 0.004039 0.358625 7 8 1 O -0.000095 0.000250 2 N 0.002857 -0.010555 3 O 0.000443 0.015904 4 C -0.016491 -0.025326 5 H -0.003099 0.004039 6 C 0.349969 0.358625 7 H 0.512252 -0.027917 8 H -0.027917 0.477988 Mulliken atomic charges: 1 1 O -0.378524 2 N 0.439875 3 O -0.393647 4 C 0.066138 5 H 0.190122 6 C -0.313039 7 H 0.182082 8 H 0.206992 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.378524 2 N 0.439875 3 O -0.393647 4 C 0.256260 5 H 0.000000 6 C 0.076036 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.591187 2 N 1.019176 3 O -0.591908 4 C -0.048665 5 H 0.066441 6 C -0.022617 7 H 0.063733 8 H 0.105027 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.591187 2 N 1.019176 3 O -0.591908 4 C 0.017777 5 H 0.000000 6 C 0.146143 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 362.1930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7254 Y= -1.2044 Z= -0.0688 Tot= 3.9158 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2092 YY= -28.7489 ZZ= -28.1711 XY= 0.5780 XZ= 0.0242 YZ= 0.0060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8339 YY= -0.7058 ZZ= -0.1281 XY= 0.5780 XZ= 0.0242 YZ= 0.0060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.8616 YYY= -2.4317 ZZZ= -0.0728 XYY= -2.5289 XXY= 1.9902 XXZ= -0.1411 XZZ= 5.0890 YZZ= 1.1642 YYZ= -0.0568 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.2140 YYYY= -116.6834 ZZZZ= -23.9016 XXXY= 4.4850 XXXZ= 0.1600 YYYX= -1.9343 YYYZ= -0.0040 ZZZX= 0.0488 ZZZY= 0.0083 XXYY= -67.6910 XXZZ= -54.8354 YYZZ= -24.4548 XXYZ= 0.0159 YYXZ= 0.0025 ZZXY= -0.9343 N-N= 1.670131736549D+02 E-N=-9.966521812610D+02 KE= 2.806131612755D+02 Exact polarizability: 50.036 -5.865 38.242 -0.001 -0.001 14.366 Approx polarizability: 80.957 -22.835 75.906 -0.002 -0.002 20.589 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000002408 0.000012686 0.000511693 2 7 -0.000030230 0.000029719 -0.000601540 3 8 0.000004086 -0.000054883 0.000494598 4 6 0.000081014 0.000012554 0.000097527 5 1 -0.000034160 0.000024295 -0.000293928 6 6 -0.000033373 -0.000033498 0.000320123 7 1 0.000004984 0.000007036 -0.000231259 8 1 0.000010088 0.000002090 -0.000297214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601540 RMS 0.000225868 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 167.0131736549 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 167.0131736549 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) = -283.087935804 A.U. after 9 cycles Convg = 0.3717D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 81 NOA= 19 NOB= 19 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 8.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 34.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18630 -19.18501 -14.57706 -10.26246 -10.23777 Alpha occ. eigenvalues -- -1.22800 -1.05623 -0.84672 -0.71819 -0.58810 Alpha occ. eigenvalues -- -0.54962 -0.53500 -0.51925 -0.48030 -0.43112 Alpha occ. eigenvalues -- -0.32070 -0.31279 -0.31091 -0.29584 Alpha virt. eigenvalues -- -0.09569 0.01159 0.09274 0.11396 0.13526 Alpha virt. eigenvalues -- 0.22400 0.26156 0.29135 0.35203 0.46945 Alpha virt. eigenvalues -- 0.50128 0.53050 0.57851 0.59452 0.63658 Alpha virt. eigenvalues -- 0.71021 0.71667 0.77251 0.81546 0.82669 Alpha virt. eigenvalues -- 0.84009 0.90310 0.93418 0.98757 0.98781 Alpha virt. eigenvalues -- 1.00502 1.05216 1.12064 1.17175 1.22572 Alpha virt. eigenvalues -- 1.28313 1.36150 1.42454 1.45299 1.61244 Alpha virt. eigenvalues -- 1.62061 1.73099 1.78259 1.79176 1.80107 Alpha virt. eigenvalues -- 1.89113 1.93033 1.99796 2.06312 2.07519 Alpha virt. eigenvalues -- 2.09703 2.16912 2.28825 2.39614 2.48692 Alpha virt. eigenvalues -- 2.57144 2.63770 2.67389 2.85716 2.87082 Alpha virt. eigenvalues -- 3.03271 3.07965 3.64189 3.76234 3.84732 Alpha virt. eigenvalues -- 4.07707 4.29968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.266723 0.267246 -0.090629 -0.078184 0.005478 0.007738 2 N 0.267246 5.785270 0.311962 0.273238 -0.035219 -0.034674 3 O -0.090629 0.311962 8.242422 -0.093373 0.003812 0.003105 4 C -0.078184 0.273238 -0.093373 4.935093 0.365030 0.573877 5 H 0.005478 -0.035219 0.003812 0.365030 0.514751 -0.044913 6 C 0.007738 -0.034674 0.003105 0.573877 -0.044913 5.099311 7 H -0.000095 0.002857 0.000443 -0.016492 -0.003099 0.349969 8 H 0.000250 -0.010555 0.015904 -0.025326 0.004039 0.358625 7 8 1 O -0.000095 0.000250 2 N 0.002857 -0.010555 3 O 0.000443 0.015904 4 C -0.016492 -0.025326 5 H -0.003099 0.004039 6 C 0.349969 0.358625 7 H 0.512251 -0.027917 8 H -0.027917 0.477986 Mulliken atomic charges: 1 1 O -0.378526 2 N 0.439875 3 O -0.393647 4 C 0.066137 5 H 0.190122 6 C -0.313038 7 H 0.182083 8 H 0.206993 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.378526 2 N 0.439875 3 O -0.393647 4 C 0.256259 5 H 0.000000 6 C 0.076039 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.591190 2 N 1.019177 3 O -0.591907 4 C -0.048667 5 H 0.066440 6 C -0.022615 7 H 0.063734 8 H 0.105028 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.591190 2 N 1.019177 3 O -0.591907 4 C 0.017774 5 H 0.000000 6 C 0.146147 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 362.1929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7254 Y= -1.2044 Z= 0.0692 Tot= 3.9159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2091 YY= -28.7489 ZZ= -28.1711 XY= 0.5780 XZ= -0.0243 YZ= -0.0061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8339 YY= -0.7058 ZZ= -0.1281 XY= 0.5780 XZ= -0.0243 YZ= -0.0061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.8618 YYY= -2.4317 ZZZ= 0.0708 XYY= -2.5289 XXY= 1.9903 XXZ= 0.1442 XZZ= 5.0889 YZZ= 1.1642 YYZ= 0.0567 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.2137 YYYY= -116.6834 ZZZZ= -23.9016 XXXY= 4.4851 XXXZ= -0.1435 YYYX= -1.9343 YYYZ= 0.0004 ZZZX= -0.0274 ZZZY= -0.0123 XXYY= -67.6910 XXZZ= -54.8353 YYZZ= -24.4548 XXYZ= -0.0180 YYXZ= 0.0041 ZZXY= -0.9343 N-N= 1.670131736549D+02 E-N=-9.966521870428D+02 KE= 2.806131615237D+02 Exact polarizability: 50.036 -5.865 38.242 -0.005 0.004 14.366 Approx polarizability: 80.957 -22.835 75.906 -0.009 0.010 20.589 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000002174 0.000012596 -0.000512670 2 7 -0.000030571 0.000029862 0.000604491 3 8 0.000004149 -0.000054988 -0.000495609 4 6 0.000081041 0.000012598 -0.000098520 5 1 -0.000034112 0.000024273 0.000293964 6 6 -0.000033446 -0.000033446 -0.000320294 7 1 0.000005018 0.000007043 0.000231502 8 1 0.000010097 0.000002062 0.000297136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604491 RMS 0.000226420 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= 1.0521433372D-03 Isotropic polarizability= 34.22 Bohr**3. 1 2 3 1 0.500383D+02 2 -0.586452D+01 0.382432D+02 3 -0.304884D-02 0.157020D-02 0.143663D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.5697607099D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 12 D= 1.2123818783D-03 Max difference in off-diagonal hyperpolarizabilities= 7.0302617680D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.262487D+02 K= 2 block: 1 2 1 0.318579D+02 2 -0.243976D+02 -0.254274D+02 K= 3 block: 1 2 3 1 -0.569131D-03 2 -0.378120D-02 0.725179D-03 3 0.966732D+00 -0.109891D+01 -0.447575D-03 Full mass-weighted force constant matrix: Low frequencies --- 0.0006 0.0009 0.0011 2.9405 12.9481 17.0012 Low frequencies --- 114.8320 330.5453 539.6066 Diagonal vibrational polarizability: 4.2813278 2.6739865 3.8547445 Diagonal vibrational hyperpolarizability: -50.8379353 -7.6197906 -0.0138033 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 -- 114.8118 330.5449 539.6063 Red. masses -- 2.8028 3.6591 1.6800 Frc consts -- 0.0218 0.2356 0.2882 IR Inten -- 0.8095 1.0209 0.2466 Raman Activ -- 3.3315 1.7386 4.3493 Depolar (P) -- 0.7500 0.5200 0.7500 Depolar (U) -- 0.8571 0.6842 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.18 -0.11 -0.08 0.00 0.00 0.00 0.07 2 7 0.00 0.00 -0.05 0.02 0.11 0.00 0.00 0.00 -0.17 3 8 0.00 0.00 -0.09 0.26 0.10 0.00 0.00 0.00 0.09 4 6 0.00 0.00 -0.26 0.01 0.12 0.00 0.00 0.00 -0.09 5 1 0.00 0.00 -0.66 0.16 0.13 0.00 0.00 0.00 0.46 6 6 0.00 0.00 0.19 -0.19 -0.21 0.00 0.00 0.00 0.03 7 1 0.00 0.00 0.13 0.00 -0.57 0.00 0.00 0.00 0.69 8 1 0.00 0.00 0.64 -0.62 -0.20 0.00 0.00 0.00 -0.51 4 5 6 A A A Frequencies -- 553.9282 656.5564 819.5159 Red. masses -- 5.0507 3.6320 3.9297 Frc consts -- 0.9131 0.9224 1.5550 IR Inten -- 5.1928 8.9113 19.0378 Raman Activ -- 3.3714 0.8582 6.0955 Depolar (P) -- 0.4207 0.7395 0.7500 Depolar (U) -- 0.5922 0.8503 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.32 0.11 0.00 0.01 0.18 0.00 0.00 0.00 -0.10 2 7 0.12 -0.13 0.00 -0.06 0.03 0.00 0.00 0.00 0.38 3 8 0.01 -0.15 0.00 0.24 0.02 0.00 0.00 0.00 -0.09 4 6 -0.19 0.13 0.00 -0.20 -0.26 0.00 0.00 0.00 -0.27 5 1 -0.43 0.10 0.00 -0.03 -0.24 0.00 0.00 0.00 0.44 6 6 -0.29 0.07 0.00 -0.07 -0.05 0.00 0.00 0.00 0.02 7 1 -0.15 -0.20 0.00 -0.37 0.51 0.00 0.00 0.00 0.67 8 1 -0.65 0.08 0.00 0.58 -0.05 0.00 0.00 0.00 -0.36 7 8 9 A A A Frequencies -- 902.2020 976.7961 1004.9518 Red. masses -- 4.8650 1.2289 1.1568 Frc consts -- 2.3331 0.6908 0.6883 IR Inten -- 29.8904 0.0537 53.1028 Raman Activ -- 4.6879 0.6176 0.2304 Depolar (P) -- 0.2424 0.7500 0.7500 Depolar (U) -- 0.3903 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.12 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.25 -0.12 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 3 8 0.14 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.11 0.08 0.00 0.00 0.00 0.09 0.00 0.00 -0.01 5 1 -0.13 0.06 0.00 0.00 0.00 -0.67 0.00 0.00 0.49 6 6 0.15 0.06 0.00 0.00 0.00 -0.11 0.00 0.00 -0.11 7 1 0.47 -0.53 0.00 0.00 0.00 0.73 0.00 0.00 0.26 8 1 -0.44 0.05 0.00 0.00 0.00 0.01 0.00 0.00 0.82 10 11 12 A A A Frequencies -- 1087.4636 1297.6356 1404.5497 Red. masses -- 1.7675 1.2578 4.2173 Frc consts -- 1.2315 1.2478 4.9018 IR Inten -- 7.5439 6.1016 92.2660 Raman Activ -- 8.2304 7.4239 17.8550 Depolar (P) -- 0.7348 0.5906 0.1671 Depolar (U) -- 0.8471 0.7426 0.2864 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.03 0.00 -0.01 0.01 0.00 -0.22 0.11 0.00 2 7 -0.03 -0.02 0.00 0.01 -0.02 0.00 0.32 0.15 0.00 3 8 -0.01 -0.10 0.00 0.00 0.01 0.00 -0.04 -0.20 0.00 4 6 0.09 0.16 0.00 0.03 0.10 0.00 0.04 -0.06 0.00 5 1 0.59 0.22 0.00 -0.89 0.01 0.00 -0.25 -0.10 0.00 6 6 -0.10 -0.08 0.00 0.01 -0.11 0.00 0.01 -0.01 0.00 7 1 -0.36 0.42 0.00 -0.05 0.02 0.00 -0.29 0.52 0.00 8 1 0.47 -0.08 0.00 0.41 -0.11 0.00 -0.58 0.00 0.00 13 14 15 A A A Frequencies -- 1424.3078 1639.4554 1721.0685 Red. masses -- 1.4686 10.8396 4.7347 Frc consts -- 1.7554 17.1658 8.2630 IR Inten -- 75.0286 200.0372 18.4945 Raman Activ -- 38.2641 5.4668 36.2023 Depolar (P) -- 0.2659 0.3981 0.2112 Depolar (U) -- 0.4200 0.5695 0.3488 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 -0.02 0.00 0.26 -0.19 0.00 0.03 -0.04 0.00 2 7 -0.10 -0.05 0.00 -0.28 0.60 0.00 -0.07 0.17 0.00 3 8 0.02 0.06 0.00 0.00 -0.30 0.00 0.01 -0.08 0.00 4 6 0.13 -0.03 0.00 -0.20 0.07 0.00 0.34 -0.18 0.00 5 1 -0.20 -0.07 0.00 -0.26 0.12 0.00 -0.34 -0.31 0.00 6 6 0.00 -0.02 0.00 0.23 -0.13 0.00 -0.31 0.19 0.00 7 1 -0.36 0.63 0.00 0.04 0.29 0.00 -0.01 -0.47 0.00 8 1 -0.62 0.00 0.00 -0.27 -0.15 0.00 0.42 0.24 0.00 16 17 18 A A A Frequencies -- 3197.1503 3271.6827 3293.1103 Red. masses -- 1.0587 1.1003 1.1164 Frc consts -- 6.3760 6.9389 7.1330 IR Inten -- 1.7529 1.1016 1.0041 Raman Activ -- 76.2594 73.4479 42.9645 Depolar (P) -- 0.1339 0.3453 0.5536 Depolar (U) -- 0.2362 0.5134 0.7127 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.01 -0.08 0.00 0.00 0.03 0.00 5 1 0.01 -0.10 0.00 -0.10 0.95 0.00 0.03 -0.28 0.00 6 6 -0.06 0.03 0.00 0.00 0.03 0.00 0.05 0.08 0.00 7 1 0.64 0.35 0.00 -0.11 -0.06 0.00 -0.58 -0.31 0.00 8 1 -0.01 -0.67 0.00 0.00 -0.27 0.00 0.00 -0.69 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 7 and mass 14.00307 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 Molecular mass: 73.01638 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 153.37883 386.62764 540.00647 X 0.99998 0.00584 0.00008 Y -0.00584 0.99998 -0.00005 Z -0.00008 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.56471 0.22402 0.16039 Rotational constants (GHZ): 11.76656 4.66791 3.34207 Zero-point vibrational energy 144959.5 (Joules/Mol) 34.64615 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 165.19 475.58 776.37 796.98 944.64 (Kelvin) 1179.10 1298.07 1405.39 1445.90 1564.62 1867.01 2020.83 2049.26 2358.81 2476.23 4599.98 4707.22 4738.05 Zero-point correction= 0.055212 (Hartree/Particle) Thermal correction to Energy= 0.059909 Thermal correction to Enthalpy= 0.060853 Thermal correction to Gibbs Free Energy= 0.027439 Sum of electronic and zero-point Energies= -283.032698 Sum of electronic and thermal Energies= -283.028001 Sum of electronic and thermal Enthalpies= -283.027057 Sum of electronic and thermal Free Energies= -283.060471 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.593 15.334 70.325 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.781 Rotational 0.889 2.981 24.974 Vibrational 35.816 9.373 6.570 Vibration 1 0.608 1.937 3.186 Vibration 2 0.713 1.614 1.257 Vibration 3 0.895 1.162 0.566 Vibration 4 0.909 1.131 0.536 Q Log10(Q) Ln(Q) Total Bot 0.239269D-12 -12.621113 -29.061187 Total V=0 0.595203D+13 12.774665 29.414753 Vib (Bot) 0.152309D-24 -24.817274 -57.143884 Vib (Bot) 1 0.178203D+01 0.250915 0.577753 Vib (Bot) 2 0.565078D+00 -0.247892 -0.570791 Vib (Bot) 3 0.293721D+00 -0.532064 -1.225123 Vib (Bot) 4 0.282239D+00 -0.549383 -1.265001 Vib (V=0) 0.378882D+01 0.578504 1.332055 Vib (V=0) 1 0.235085D+01 0.371224 0.854775 Vib (V=0) 2 0.125453D+01 0.098481 0.226760 Vib (V=0) 3 0.107989D+01 0.033379 0.076859 Vib (V=0) 4 0.107416D+01 0.031069 0.071538 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.245237D+08 7.389586 17.015150 Rotational 0.640582D+05 4.806575 11.067548 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000009820 0.000008496 0.000000486 2 7 0.000041588 0.000006349 -0.000001474 3 8 -0.000035784 -0.000042474 0.000000505 4 6 -0.000056921 0.000058276 0.000000496 5 1 0.000042383 -0.000000010 -0.000000018 6 6 0.000005792 -0.000047091 0.000000088 7 1 0.000000148 0.000009486 -0.000000121 8 1 -0.000007026 0.000006969 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058276 RMS 0.000025737 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000010( 1) 0.000008( 9) 0.000000( 17) 2 N 0.000042( 2) 0.000006( 10) -0.000001( 18) 3 O -0.000036( 3) -0.000042( 11) 0.000001( 19) 4 C -0.000057( 4) 0.000058( 12) 0.000000( 20) 5 H 0.000042( 5) 0.000000( 13) 0.000000( 21) 6 C 0.000006( 6) -0.000047( 14) 0.000000( 22) 7 H 0.000000( 7) 0.000009( 15) 0.000000( 23) 8 H -0.000007( 8) 0.000007( 16) 0.000000( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000058276 RMS 0.000025737 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 --- 0.00223 0.01569 0.02379 0.05044 0.06290 Eigenvalues --- 0.07679 0.10045 0.15117 0.18266 0.22033 Eigenvalues --- 0.31315 0.39452 0.52296 0.74288 0.96238 Eigenvalues --- 1.11940 1.48529 1.55853 Angle between quadratic step and forces= 54.22 degrees. Linear search not attempted -- first point. TrRot= -0.000012 0.000021 0.000000 -0.000004 0.000000 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.14338 0.00001 0.00000 0.00001 0.00000 -3.14338 Y1 0.65398 0.00001 0.00000 0.00006 0.00010 0.65408 Z1 0.00028 0.00000 0.00000 0.00001 0.00001 0.00029 X2 -0.81606 0.00004 0.00000 0.00002 0.00001 -0.81605 Y2 0.67453 0.00001 0.00000 -0.00001 0.00001 0.67454 Z2 0.00008 0.00000 0.00000 -0.00001 0.00000 0.00008 X3 0.51535 -0.00004 0.00000 -0.00003 -0.00002 0.51533 Y3 2.57853 -0.00004 0.00000 -0.00006 -0.00005 2.57848 Z3 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 X4 0.40267 -0.00006 0.00000 -0.00005 -0.00008 0.40259 Y4 -1.81241 0.00006 0.00000 0.00015 0.00017 -1.81224 Z4 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 X5 -0.96558 0.00004 0.00000 0.00040 0.00037 -0.96522 Y5 -3.33099 0.00000 0.00000 -0.00016 -0.00013 -3.33112 Z5 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00006 X6 2.90143 0.00001 0.00000 -0.00005 -0.00007 2.90136 Y6 -2.02396 -0.00005 0.00000 -0.00005 -0.00005 -2.02401 Z6 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 X7 3.78287 0.00000 0.00000 -0.00007 -0.00011 3.78276 Y7 -3.87450 0.00001 0.00000 -0.00003 -0.00003 -3.87453 Z7 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 X8 4.09474 -0.00001 0.00000 -0.00008 -0.00009 4.09465 Y8 -0.35799 0.00001 0.00000 -0.00001 -0.00002 -0.35801 Z8 -0.00037 0.00000 0.00000 0.00001 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.798003D-08 Optimization completed. -- Stationary point found. 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SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 20 minutes 24.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 19:27:28 2010.