Entering Gaussian System, Link 0=g03 Input=d0003.gjf Output=d0003.log Initial command: l1.exe .\gxx.inp d0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 6112. 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; ------------------------------- Oxazolidine (Tetrahydrooxazole) ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.97582 0.26557 -0.7076 C -0.9254 0.23894 0.72466 N 0.46626 0.33966 1.11699 C 1.12953 -0.48436 0.09171 C 0.23429 -0.33702 -1.17411 H -1.52285 1.0696 1.10898 H -1.3359 -0.71169 1.09884 H 0.75749 1.30832 0.98349 H 2.16209 -0.16016 -0.06163 H 1.14908 -1.52607 0.43183 H 0.02652 -1.30939 -1.64132 H 0.67576 0.32177 -1.93182 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 -0.975820 0.265571 -0.707604 2 6 0 -0.925396 0.238945 0.724655 3 7 0 0.466259 0.339662 1.116994 4 6 0 1.129532 -0.484360 0.091706 5 6 0 0.234290 -0.337016 -1.174109 6 1 0 -1.522854 1.069603 1.108977 7 1 0 -1.335898 -0.711689 1.098838 8 1 0 0.757487 1.308324 0.983485 9 1 0 2.162094 -0.160165 -0.061631 10 1 0 1.149081 -1.526068 0.431833 11 1 0 0.026524 -1.309389 -1.641320 12 1 0 0.675757 0.321774 -1.931824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.433394 0.000000 3 N 2.326852 1.449406 0.000000 4 C 2.373563 2.268595 1.473145 0.000000 5 C 1.430071 2.298241 2.400178 1.557388 0.000000 6 H 2.060505 1.093002 2.118832 3.238023 3.206028 7 H 2.085168 1.101013 2.086490 2.672890 2.787859 8 H 2.636564 2.010636 1.020267 2.036517 2.763348 9 H 3.231879 3.210939 2.124815 1.093069 2.232782 10 H 3.003913 2.739429 2.101580 1.096005 2.197667 11 H 2.087347 2.983510 3.243614 2.213748 1.098618 12 H 2.056595 3.102811 3.056060 2.224958 1.096827 6 7 8 9 10 6 H 0.000000 7 H 1.791105 0.000000 8 H 2.296234 2.911361 0.000000 9 H 4.057277 3.726502 2.285092 0.000000 10 H 3.786195 2.698746 2.914008 1.770705 0.000000 11 H 3.952760 3.117997 3.778403 2.894269 2.367498 12 H 3.826174 3.781497 3.078797 2.437024 3.037340 11 12 11 H 0.000000 12 H 1.779491 0.000000 Stoichiometry C3H7NO Framework group C1[X(C3H7NO)] Deg. of freedom 30 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 -0.189780 -1.210662 -0.147433 2 6 0 -1.159986 -0.218797 0.212458 3 7 0 -0.630077 1.074008 -0.173065 4 6 0 0.797804 0.926011 0.157704 5 6 0 1.094110 -0.590297 -0.038442 6 1 0 -2.098162 -0.448587 -0.299083 7 1 0 -1.324027 -0.229302 1.301132 8 1 0 -0.714771 1.154927 -1.186585 9 1 0 1.413017 1.577354 -0.468447 10 1 0 0.951927 1.217630 1.202898 11 1 0 1.654608 -1.008575 0.808817 12 1 0 1.654620 -0.797708 -0.958137 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5156826 7.1945527 4.1660023 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 -0.358631479410 -2.287820273537 -0.278607244605 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 -0.358631479410 -2.287820273537 -0.278607244605 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 -0.358631479410 -2.287820273537 -0.278607244605 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 -0.358631479410 -2.287820273537 -0.278607244605 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.192055482561 -0.413466425368 0.401487817008 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.192055482561 -0.413466425368 0.401487817008 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.192055482561 -0.413466425368 0.401487817008 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.192055482561 -0.413466425368 0.401487817008 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 -1.190673790261 2.029581522144 -0.327045869194 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N3 Shell 10 SP 3 bf 32 - 35 -1.190673790261 2.029581522144 -0.327045869194 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N3 Shell 11 SP 1 bf 36 - 39 -1.190673790261 2.029581522144 -0.327045869194 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 -1.190673790261 2.029581522144 -0.327045869194 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.507631058322 1.749906342882 0.298017010750 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 1.507631058322 1.749906342882 0.298017010750 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 1.507631058322 1.749906342882 0.298017010750 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.507631058322 1.749906342882 0.298017010750 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.067567812862 -1.115499100495 -0.072644149649 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.067567812862 -1.115499100495 -0.072644149649 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.067567812862 -1.115499100495 -0.072644149649 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.067567812862 -1.115499100495 -0.072644149649 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -3.964951984868 -0.847707269203 -0.565184180939 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 -3.964951984868 -0.847707269203 -0.565184180939 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -2.502048313493 -0.433317134225 2.458783083977 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 -2.502048313493 -0.433317134225 2.458783083977 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -1.350721609432 2.182496528853 -2.242321396206 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 -1.350721609432 2.182496528853 -2.242321396206 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 2.670214378451 2.980766628334 -0.885236027616 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 2.670214378451 2.980766628334 -0.885236027616 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 1.798881543335 2.300987778832 2.273146895647 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 1.798881543335 2.300987778832 2.273146895647 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 3.126755819429 -1.905929746634 1.528442369102 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 3.126755819429 -1.905929746634 1.528442369102 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 3.126778201940 -1.507450154774 -1.810615771414 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 3.126778201940 -1.507450154774 -1.810615771414 0.1612777588D+00 0.1000000000D+01 There are 89 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.9700104803 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -248.478827163 A.U. after 13 cycles Convg = 0.3994D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 18 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.56D-15 Conv= 1.00D-12. Inverted reduced A of dimension 201 with in-core refinement. Isotropic polarizability for W= 0.000000 39.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13885 -14.32808 -10.25024 -10.22847 -10.21519 Alpha occ. eigenvalues -- -1.03756 -0.89256 -0.74696 -0.62908 -0.60767 Alpha occ. eigenvalues -- -0.52702 -0.47739 -0.45183 -0.43410 -0.40990 Alpha occ. eigenvalues -- -0.37940 -0.35829 -0.32309 -0.25314 -0.24473 Alpha virt. eigenvalues -- 0.07382 0.11336 0.13553 0.13935 0.14719 Alpha virt. eigenvalues -- 0.16051 0.16279 0.19938 0.21746 0.23922 Alpha virt. eigenvalues -- 0.25964 0.30506 0.52103 0.53810 0.54796 Alpha virt. eigenvalues -- 0.55892 0.56734 0.59595 0.62221 0.70170 Alpha virt. eigenvalues -- 0.75014 0.77562 0.81543 0.82607 0.83866 Alpha virt. eigenvalues -- 0.86754 0.88578 0.90737 0.91947 0.93097 Alpha virt. eigenvalues -- 0.93770 0.95625 1.04905 1.13634 1.19644 Alpha virt. eigenvalues -- 1.25004 1.34544 1.36806 1.45410 1.50190 Alpha virt. eigenvalues -- 1.69730 1.75058 1.80733 1.82037 1.86593 Alpha virt. eigenvalues -- 1.92560 1.94663 2.02372 2.05212 2.08369 Alpha virt. eigenvalues -- 2.10472 2.14795 2.23103 2.25816 2.33513 Alpha virt. eigenvalues -- 2.40396 2.45798 2.46397 2.52401 2.62604 Alpha virt. eigenvalues -- 2.67508 2.72515 2.77900 2.96500 3.88826 Alpha virt. eigenvalues -- 4.00482 4.19037 4.34494 4.47585 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.13885 -14.32808 -10.25024 -10.22847 -10.21519 1 1 O 1S 0.99273 0.00000 -0.00012 -0.00010 0.00007 2 2S 0.02581 0.00000 -0.00025 -0.00011 0.00027 3 2PX 0.00020 -0.00001 0.00010 -0.00011 0.00000 4 2PY 0.00083 -0.00004 -0.00003 0.00001 0.00004 5 2PZ 0.00029 0.00000 -0.00001 0.00002 0.00002 6 3S 0.01271 -0.00009 0.00262 0.00185 -0.00198 7 3PX 0.00008 0.00018 -0.00061 0.00048 -0.00025 8 3PY 0.00045 0.00002 0.00013 -0.00032 -0.00058 9 3PZ 0.00008 -0.00001 0.00007 -0.00016 -0.00023 10 4XX -0.00820 -0.00002 -0.00046 -0.00061 0.00018 11 4YY -0.00819 -0.00003 -0.00049 -0.00027 0.00025 12 4ZZ -0.00812 -0.00003 -0.00010 0.00001 0.00012 13 4XY 0.00000 0.00004 0.00026 -0.00028 0.00001 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0.10704 0.13874 84 10 H 1S 0.00056 -0.00048 -0.00723 0.21667 85 2S 0.00533 -0.00682 -0.02047 0.10888 0.14627 86 11 H 1S 0.00000 0.00000 0.00035 -0.00003 -0.00109 87 2S 0.00014 0.00032 0.00298 -0.00099 -0.00287 88 12 H 1S -0.00001 -0.00002 -0.00091 0.00000 0.00034 89 2S 0.00022 -0.00094 -0.00444 0.00038 0.00383 86 87 88 89 86 11 H 1S 0.21941 87 2S 0.11801 0.17707 88 12 H 1S -0.00063 -0.01008 0.21980 89 2S -0.00985 -0.03385 0.11543 0.16343 Gross orbital populations: 1 1 1 O 1S 1.99241 2 2S 0.89805 3 2PX 0.79150 4 2PY 0.98106 5 2PZ 1.13309 6 3S 1.00182 7 3PX 0.38758 8 3PY 0.58894 9 3PZ 0.69894 10 4XX 0.01065 11 4YY -0.00411 12 4ZZ -0.01448 13 4XY 0.01067 14 4XZ 0.00404 15 4YZ 0.00399 16 2 C 1S 1.99201 17 2S 0.70045 18 2PX 0.68026 19 2PY 0.59749 20 2PZ 0.74539 21 3S 0.48661 22 3PX 0.21050 23 3PY 0.14811 24 3PZ 0.31009 25 4XX 0.00821 26 4YY 0.00278 27 4ZZ 0.01039 28 4XY 0.02035 29 4XZ 0.01182 30 4YZ 0.01136 31 3 N 1S 1.99192 32 2S 0.79145 33 2PX 0.77354 34 2PY 0.89267 35 2PZ 0.81471 36 3S 0.88651 37 3PX 0.39341 38 3PY 0.53549 39 3PZ 0.42636 40 4XX -0.00133 41 4YY -0.00950 42 4ZZ 0.01530 43 4XY 0.00689 44 4XZ 0.00293 45 4YZ 0.00281 46 4 C 1S 1.99212 47 2S 0.68607 48 2PX 0.63965 49 2PY 0.70643 50 2PZ 0.73581 51 3S 0.57403 52 3PX 0.20385 53 3PY 0.27250 54 3PZ 0.35201 55 4XX 0.00321 56 4YY -0.00055 57 4ZZ 0.00806 58 4XY 0.01180 59 4XZ 0.00888 60 4YZ 0.00713 61 5 C 1S 1.99199 62 2S 0.69339 63 2PX 0.61296 64 2PY 0.68282 65 2PZ 0.74656 66 3S 0.52053 67 3PX 0.17968 68 3PY 0.23070 69 3PZ 0.31970 70 4XX 0.00614 71 4YY -0.00308 72 4ZZ 0.00595 73 4XY 0.01374 74 4XZ 0.01961 75 4YZ 0.00608 76 6 H 1S 0.53735 77 2S 0.31227 78 7 H 1S 0.53827 79 2S 0.32335 80 8 H 1S 0.51456 81 2S 0.18457 82 9 H 1S 0.53140 83 2S 0.31641 84 10 H 1S 0.53273 85 2S 0.30864 86 11 H 1S 0.53610 87 2S 0.33021 88 12 H 1S 0.53696 89 2S 0.32627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.248680 0.248459 -0.078833 -0.046404 0.280183 -0.033968 2 C 0.248459 4.778244 0.341630 -0.089567 -0.068864 0.374111 3 N -0.078833 0.341630 6.833007 0.344805 -0.076973 -0.023730 4 C -0.046404 -0.089567 0.344805 5.023770 0.335185 0.007540 5 C 0.280183 -0.068864 -0.076973 0.335185 4.895947 0.005725 6 H -0.033968 0.374111 -0.023730 0.007540 0.005725 0.581111 7 H -0.052107 0.371366 -0.054508 -0.006039 -0.001807 -0.050864 8 H 0.001645 -0.038271 0.304305 -0.047265 0.002196 -0.009373 9 H 0.002605 0.007157 -0.026381 0.368416 -0.026370 -0.000255 10 H -0.001142 0.002511 -0.046408 0.377226 -0.046743 -0.000215 11 H -0.042386 0.003306 0.003562 -0.038489 0.360429 -0.000474 12 H -0.042564 0.005723 0.002682 -0.028163 0.367861 0.000014 7 8 9 10 11 12 1 O -0.052107 0.001645 0.002605 -0.001142 -0.042386 -0.042564 2 C 0.371366 -0.038271 0.007157 0.002511 0.003306 0.005723 3 N -0.054508 0.304305 -0.026381 -0.046408 0.003562 0.002682 4 C -0.006039 -0.047265 0.368416 0.377226 -0.038489 -0.028163 5 C -0.001807 0.002196 -0.026370 -0.046743 0.360429 0.367861 6 H -0.050864 -0.009373 -0.000255 -0.000215 -0.000474 0.000014 7 H 0.640441 0.008048 -0.000117 0.004276 0.003473 -0.000545 8 H 0.008048 0.478648 -0.007829 0.006598 0.000135 0.000293 9 H -0.000117 -0.007829 0.568221 -0.034997 0.003652 -0.006302 10 H 0.004276 0.006598 -0.034997 0.580686 -0.004977 0.004557 11 H 0.003473 0.000135 0.003652 -0.004977 0.632496 -0.054412 12 H -0.000545 0.000293 -0.006302 0.004557 -0.054412 0.614085 Mulliken atomic charges: 1 1 O -0.484166 2 C 0.064197 3 N -0.523159 4 C -0.201016 5 C -0.026769 6 H 0.150379 7 H 0.138383 8 H 0.300870 9 H 0.152198 10 H 0.158627 11 H 0.133684 12 H 0.136771 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.484166 2 C 0.352959 3 N -0.222289 4 C 0.109810 5 C 0.243686 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.699366 2 C 0.725708 3 N -0.495339 4 C 0.275425 5 C 0.430648 6 H -0.038392 7 H -0.089712 8 H 0.104229 9 H -0.021853 10 H -0.042267 11 H -0.078258 12 H -0.070822 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.699366 2 C 0.597603 3 N -0.391110 4 C 0.211305 5 C 0.281568 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 350.7776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8641 Y= 0.7651 Z= -0.4717 Tot= 1.2468 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1202 YY= -35.7979 ZZ= -28.6155 XY= 1.4110 XZ= 0.5857 YZ= -1.8377 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7243 YY= -4.9533 ZZ= 2.2290 XY= 1.4110 XZ= 0.5857 YZ= -1.8377 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3703 YYY= -2.0505 ZZZ= -2.5327 XYY= 4.4301 XXY= -3.7293 XXZ= -1.9364 XZZ= -1.0761 YZZ= 1.3190 YYZ= -1.9650 XYZ= 1.0481 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -198.4950 YYYY= -199.3248 ZZZZ= -55.4699 XXXY= 3.9303 XXXZ= 2.1548 YYYX= 5.4269 YYYZ= -4.1284 ZZZX= 1.8248 ZZZY= -2.5039 XXYY= -65.5875 XXZZ= -41.3139 YYZZ= -38.1393 XXYZ= -1.2780 YYXZ= 1.0328 ZZXY= -1.1182 N-N= 1.929700104803D+02 E-N=-9.652527786304D+02 KE= 2.462322898845D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.13885 29.02735 2 (A)--O -14.32808 21.96016 3 (A)--O -10.25024 15.88721 4 (A)--O -10.22847 15.88635 5 (A)--O -10.21519 15.88554 6 (A)--O -1.03756 2.26194 7 (A)--O -0.89256 2.04387 8 (A)--O -0.74696 1.52962 9 (A)--O -0.62908 1.57198 10 (A)--O -0.60767 1.57396 11 (A)--O -0.52702 1.16351 12 (A)--O -0.47739 1.36789 13 (A)--O -0.45183 1.33627 14 (A)--O -0.43410 1.29224 15 (A)--O -0.40990 1.59539 16 (A)--O -0.37940 1.44529 17 (A)--O -0.35829 1.24422 18 (A)--O -0.32309 2.07239 19 (A)--O -0.25314 1.92654 20 (A)--O -0.24473 2.04443 21 (A)--V 0.07382 0.96001 22 (A)--V 0.11336 0.96164 23 (A)--V 0.13553 1.60415 24 (A)--V 0.13935 1.58267 25 (A)--V 0.14719 1.06839 26 (A)--V 0.16051 1.19762 27 (A)--V 0.16279 1.36004 28 (A)--V 0.19938 1.44268 29 (A)--V 0.21746 1.29989 30 (A)--V 0.23922 1.86359 31 (A)--V 0.25964 1.76100 32 (A)--V 0.30506 2.26021 33 (A)--V 0.52103 1.86310 34 (A)--V 0.53810 1.88542 35 (A)--V 0.54796 2.21894 36 (A)--V 0.55892 2.53245 37 (A)--V 0.56734 2.00219 38 (A)--V 0.59595 2.16008 39 (A)--V 0.62221 2.46503 40 (A)--V 0.70170 2.40589 41 (A)--V 0.75014 2.41635 42 (A)--V 0.77562 2.45261 43 (A)--V 0.81543 2.46270 44 (A)--V 0.82607 2.63118 45 (A)--V 0.83866 2.56126 46 (A)--V 0.86754 2.62435 47 (A)--V 0.88578 2.86561 48 (A)--V 0.90737 2.85367 49 (A)--V 0.91947 2.61300 50 (A)--V 0.93097 2.49573 51 (A)--V 0.93770 2.72066 52 (A)--V 0.95625 2.59324 53 (A)--V 1.04905 2.67993 54 (A)--V 1.13634 2.66487 55 (A)--V 1.19644 2.73948 56 (A)--V 1.25004 2.45683 57 (A)--V 1.34544 2.41047 58 (A)--V 1.36806 2.53306 59 (A)--V 1.45410 2.52580 60 (A)--V 1.50190 2.73514 61 (A)--V 1.69730 2.88399 62 (A)--V 1.75058 3.01202 63 (A)--V 1.80733 2.99699 64 (A)--V 1.82037 3.31477 65 (A)--V 1.86593 3.06907 66 (A)--V 1.92560 3.28386 67 (A)--V 1.94663 3.54915 68 (A)--V 2.02372 3.57391 69 (A)--V 2.05212 3.53886 70 (A)--V 2.08369 3.54670 71 (A)--V 2.10472 3.44738 72 (A)--V 2.14795 3.86255 73 (A)--V 2.23103 3.57170 74 (A)--V 2.25816 3.65002 75 (A)--V 2.33513 3.59808 76 (A)--V 2.40396 3.77275 77 (A)--V 2.45798 4.00321 78 (A)--V 2.46397 3.87697 79 (A)--V 2.52401 4.14808 80 (A)--V 2.62604 4.11884 81 (A)--V 2.67508 4.25692 82 (A)--V 2.72515 4.24462 83 (A)--V 2.77900 4.41907 84 (A)--V 2.96500 4.72456 85 (A)--V 3.88826 10.26114 86 (A)--V 4.00482 10.65934 87 (A)--V 4.19037 10.21265 88 (A)--V 4.34494 10.25542 89 (A)--V 4.47585 10.53581 Total kinetic energy from orbitals= 2.462322898845D+02 Exact polarizability: 44.934 0.710 36.246 0.217 -1.015 37.495 Approx polarizability: 58.063 0.809 50.090 0.770 -0.909 52.442 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000022690 0.000011295 -0.000058209 2 6 -0.000004984 -0.000042692 0.000101087 3 7 0.000002274 0.000017579 -0.000048912 4 6 0.000034895 -0.000003933 0.000041522 5 6 -0.000076817 0.000017724 -0.000016452 6 1 0.000005506 0.000001210 -0.000030017 7 1 -0.000007490 -0.000000618 -0.000002659 8 1 0.000016370 0.000016904 -0.000003522 9 1 -0.000005733 0.000002604 -0.000001194 10 1 -0.000002886 -0.000002714 0.000005064 11 1 0.000015900 -0.000014154 0.000013249 12 1 0.000000276 -0.000003204 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101087 RMS 0.000029121 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000023( 1) 0.000011( 13) -0.000058( 25) 2 C -0.000005( 2) -0.000043( 14) 0.000101( 26) 3 N 0.000002( 3) 0.000018( 15) -0.000049( 27) 4 C 0.000035( 4) -0.000004( 16) 0.000042( 28) 5 C -0.000077( 5) 0.000018( 17) -0.000016( 29) 6 H 0.000006( 6) 0.000001( 18) -0.000030( 30) 7 H -0.000007( 7) -0.000001( 19) -0.000003( 31) 8 H 0.000016( 8) 0.000017( 20) -0.000004( 32) 9 H -0.000006( 9) 0.000003( 21) -0.000001( 33) 10 H -0.000003( 10) -0.000003( 22) 0.000005( 34) 11 H 0.000016( 11) -0.000014( 23) 0.000013( 35) 12 H 0.000000( 12) -0.000003( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000101087 RMS 0.000029121 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.9700104803 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 192.9700104803 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) = -248.478264986 A.U. after 9 cycles Convg = 0.5188D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 39.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13890 -14.32727 -10.24788 -10.23113 -10.21718 Alpha occ. eigenvalues -- -1.03754 -0.89214 -0.74800 -0.62860 -0.60888 Alpha occ. eigenvalues -- -0.52683 -0.47793 -0.45314 -0.43366 -0.41096 Alpha occ. eigenvalues -- -0.37864 -0.35952 -0.32379 -0.25273 -0.24450 Alpha virt. eigenvalues -- 0.07343 0.11109 0.13504 0.13719 0.15023 Alpha virt. eigenvalues -- 0.15716 0.16293 0.20205 0.21463 0.23845 Alpha virt. eigenvalues -- 0.25975 0.30424 0.52081 0.53758 0.54768 Alpha virt. eigenvalues -- 0.55934 0.56476 0.59583 0.62011 0.70284 Alpha virt. eigenvalues -- 0.75012 0.77673 0.81430 0.82711 0.83545 Alpha virt. eigenvalues -- 0.86788 0.88556 0.90628 0.91936 0.93014 Alpha virt. eigenvalues -- 0.93916 0.95577 1.04919 1.13605 1.19650 Alpha virt. eigenvalues -- 1.25009 1.34508 1.36796 1.45361 1.50256 Alpha virt. eigenvalues -- 1.69677 1.75024 1.80661 1.81898 1.86539 Alpha virt. eigenvalues -- 1.92538 1.94671 2.02302 2.05326 2.08335 Alpha virt. eigenvalues -- 2.10510 2.14671 2.23127 2.25768 2.33442 Alpha virt. eigenvalues -- 2.40463 2.45698 2.46250 2.52453 2.62649 Alpha virt. eigenvalues -- 2.67477 2.72471 2.77956 2.96496 3.88909 Alpha virt. eigenvalues -- 4.00496 4.18841 4.34680 4.47379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.247132 0.246207 -0.077873 -0.047362 0.282869 -0.033504 2 C 0.246207 4.780229 0.341089 -0.089278 -0.068919 0.376181 3 N -0.077873 0.341089 6.827090 0.346815 -0.077648 -0.023625 4 C -0.047362 -0.089278 0.346815 5.024756 0.334120 0.007436 5 C 0.282869 -0.068919 -0.077648 0.334120 4.897279 0.005683 6 H -0.033504 0.376181 -0.023625 0.007436 0.005683 0.567624 7 H -0.051896 0.372661 -0.054452 -0.006041 -0.001972 -0.049057 8 H 0.001623 -0.038088 0.304715 -0.047363 0.002213 -0.009174 9 H 0.002645 0.007216 -0.026315 0.366756 -0.026655 -0.000252 10 H -0.001180 0.002605 -0.046446 0.376406 -0.047182 -0.000214 11 H -0.042786 0.003449 0.003603 -0.038598 0.357857 -0.000472 12 H -0.042950 0.005745 0.002719 -0.028057 0.366026 0.000016 7 8 9 10 11 12 1 O -0.051896 0.001623 0.002645 -0.001180 -0.042786 -0.042950 2 C 0.372661 -0.038088 0.007216 0.002605 0.003449 0.005745 3 N -0.054452 0.304715 -0.026315 -0.046446 0.003603 0.002719 4 C -0.006041 -0.047363 0.366756 0.376406 -0.038598 -0.028057 5 C -0.001972 0.002213 -0.026655 -0.047182 0.357857 0.366026 6 H -0.049057 -0.009174 -0.000252 -0.000214 -0.000472 0.000016 7 H 0.633927 0.007953 -0.000119 0.004306 0.003493 -0.000547 8 H 0.007953 0.476814 -0.007913 0.006644 0.000142 0.000286 9 H -0.000119 -0.007913 0.576801 -0.035891 0.003766 -0.006459 10 H 0.004306 0.006644 -0.035891 0.584753 -0.005004 0.004651 11 H 0.003493 0.000142 0.003766 -0.005004 0.643145 -0.056250 12 H -0.000547 0.000286 -0.006459 0.004651 -0.056250 0.623738 Mulliken atomic charges: 1 1 O -0.482926 2 C 0.060902 3 N -0.519672 4 C -0.199591 5 C -0.023672 6 H 0.159358 7 H 0.141744 8 H 0.302148 9 H 0.146421 10 H 0.156551 11 H 0.127655 12 H 0.131083 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.482926 2 C 0.362004 3 N -0.217524 4 C 0.103381 5 C 0.235066 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.697344 2 C 0.721239 3 N -0.492240 4 C 0.277496 5 C 0.432879 6 H -0.029588 7 H -0.085549 8 H 0.105955 9 H -0.027036 10 H -0.044633 11 H -0.084569 12 H -0.076611 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.697344 2 C 0.606103 3 N -0.386285 4 C 0.205828 5 C 0.271698 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 350.8239 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6482 Y= 0.7617 Z= -0.4727 Tot= 1.1063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1244 YY= -35.8405 ZZ= -28.6309 XY= 1.4279 XZ= 0.5916 YZ= -1.8388 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7409 YY= -4.9753 ZZ= 2.2344 XY= 1.4279 XZ= 0.5916 YZ= -1.8388 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3949 YYY= -2.0874 ZZZ= -2.5176 XYY= 4.1226 XXY= -3.7504 XXZ= -1.9431 XZZ= -1.2978 YZZ= 1.3290 YYZ= -1.9691 XYZ= 1.0620 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -198.3103 YYYY= -199.5594 ZZZZ= -55.5036 XXXY= 4.1393 XXXZ= 2.2245 YYYX= 5.3685 YYYZ= -4.1039 ZZZX= 1.7838 ZZZY= -2.5463 XXYY= -65.7761 XXZZ= -41.3925 YYZZ= -38.2194 XXYZ= -1.2495 YYXZ= 1.0590 ZZXY= -1.0773 N-N= 1.929700104803D+02 E-N=-9.652405357811D+02 KE= 2.462322327841D+02 Exact polarizability: 44.981 0.685 36.292 0.213 -1.032 37.525 Approx polarizability: 58.205 0.804 50.137 0.785 -0.939 52.479 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001896299 -0.000016344 -0.000197690 2 6 -0.001497023 0.000554756 0.000563222 3 7 0.001098983 -0.000330002 -0.000171313 4 6 -0.000670771 0.000105477 -0.000167278 5 6 -0.001336471 -0.000470728 -0.000041311 6 1 0.000264134 0.000038060 0.000151697 7 1 0.000042761 -0.000078423 -0.000192781 8 1 -0.000223172 0.000194097 0.000030249 9 1 0.000064872 0.000118837 -0.000138515 10 1 -0.000024275 -0.000025370 0.000130688 11 1 0.000210230 -0.000068250 0.000253461 12 1 0.000174431 -0.000022112 -0.000220429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001896299 RMS 0.000548281 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.9700104803 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 192.9700104803 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) = -248.479549797 A.U. after 9 cycles Convg = 0.4914D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 39.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13884 -14.32891 -10.25263 -10.22582 -10.21321 Alpha occ. eigenvalues -- -1.03762 -0.89300 -0.74599 -0.62963 -0.60643 Alpha occ. eigenvalues -- -0.52728 -0.47697 -0.45051 -0.43456 -0.40883 Alpha occ. eigenvalues -- -0.38015 -0.35700 -0.32239 -0.25361 -0.24491 Alpha virt. eigenvalues -- 0.07383 0.11538 0.13583 0.14062 0.14492 Alpha virt. eigenvalues -- 0.16244 0.16436 0.19705 0.22012 0.24004 Alpha virt. eigenvalues -- 0.25975 0.30590 0.52102 0.53850 0.54732 Alpha virt. eigenvalues -- 0.55935 0.57005 0.59625 0.62430 0.70053 Alpha virt. eigenvalues -- 0.75009 0.77454 0.81645 0.82477 0.84182 Alpha virt. eigenvalues -- 0.86740 0.88602 0.90762 0.92034 0.93173 Alpha virt. eigenvalues -- 0.93650 0.95686 1.04889 1.13662 1.19636 Alpha virt. eigenvalues -- 1.24998 1.34580 1.36816 1.45458 1.50123 Alpha virt. eigenvalues -- 1.69780 1.75090 1.80802 1.82174 1.86646 Alpha virt. eigenvalues -- 1.92575 1.94657 2.02438 2.05094 2.08401 Alpha virt. eigenvalues -- 2.10436 2.14918 2.23079 2.25863 2.33584 Alpha virt. eigenvalues -- 2.40323 2.45896 2.46547 2.52349 2.62556 Alpha virt. eigenvalues -- 2.67537 2.72560 2.77844 2.96503 3.88742 Alpha virt. eigenvalues -- 4.00466 4.19230 4.34308 4.47791 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.250283 0.250647 -0.079787 -0.045449 0.277416 -0.034431 2 C 0.250647 4.776658 0.342088 -0.089856 -0.068827 0.371797 3 N -0.079787 0.342088 6.839125 0.342609 -0.076286 -0.023823 4 C -0.045449 -0.089856 0.342609 5.023195 0.336137 0.007645 5 C 0.277416 -0.068827 -0.076286 0.336137 4.895083 0.005767 6 H -0.034431 0.371797 -0.023823 0.007645 0.005767 0.594957 7 H -0.052319 0.370043 -0.054570 -0.006032 -0.001640 -0.052713 8 H 0.001665 -0.038449 0.303876 -0.047163 0.002178 -0.009574 9 H 0.002566 0.007098 -0.026434 0.369970 -0.026083 -0.000257 10 H -0.001105 0.002421 -0.046374 0.378023 -0.046321 -0.000216 11 H -0.041989 0.003170 0.003522 -0.038371 0.362852 -0.000477 12 H -0.042180 0.005701 0.002648 -0.028259 0.369591 0.000012 7 8 9 10 11 12 1 O -0.052319 0.001665 0.002566 -0.001105 -0.041989 -0.042180 2 C 0.370043 -0.038449 0.007098 0.002421 0.003170 0.005701 3 N -0.054570 0.303876 -0.026434 -0.046374 0.003522 0.002648 4 C -0.006032 -0.047163 0.369970 0.378023 -0.038371 -0.028259 5 C -0.001640 0.002178 -0.026083 -0.046321 0.362852 0.369591 6 H -0.052713 -0.009574 -0.000257 -0.000216 -0.000477 0.000012 7 H 0.647019 0.008144 -0.000116 0.004246 0.003452 -0.000543 8 H 0.008144 0.480479 -0.007745 0.006554 0.000129 0.000301 9 H -0.000116 -0.007745 0.559776 -0.034116 0.003540 -0.006146 10 H 0.004246 0.006554 -0.034116 0.576660 -0.004946 0.004464 11 H 0.003452 0.000129 0.003540 -0.004946 0.622055 -0.052613 12 H -0.000543 0.000301 -0.006146 0.004464 -0.052613 0.604595 Mulliken atomic charges: 1 1 O -0.485317 2 C 0.067509 3 N -0.526592 4 C -0.202449 5 C -0.029866 6 H 0.141313 7 H 0.135028 8 H 0.299605 9 H 0.157948 10 H 0.160711 11 H 0.139677 12 H 0.142430 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.485317 2 C 0.343851 3 N -0.226987 4 C 0.116210 5 C 0.252242 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.701257 2 C 0.730101 3 N -0.498359 4 C 0.273323 5 C 0.428384 6 H -0.047245 7 H -0.093863 8 H 0.102514 9 H -0.016669 10 H -0.039883 11 H -0.071989 12 H -0.065057 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.701257 2 C 0.588993 3 N -0.395845 4 C 0.216771 5 C 0.291338 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 350.7342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0798 Y= 0.7685 Z= -0.4707 Tot= 1.4065 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1189 YY= -35.7553 ZZ= -28.6008 XY= 1.3940 XZ= 0.5797 YZ= -1.8365 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7061 YY= -4.9303 ZZ= 2.2242 XY= 1.3940 XZ= 0.5797 YZ= -1.8365 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3445 YYY= -2.0136 ZZZ= -2.5481 XYY= 4.7364 XXY= -3.7067 XXZ= -1.9289 XZZ= -0.8552 YZZ= 1.3093 YYZ= -1.9610 XYZ= 1.0346 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -198.7065 YYYY= -199.0920 ZZZZ= -55.4395 XXXY= 3.7196 XXXZ= 2.0830 YYYX= 5.4845 YYYZ= -4.1523 ZZZX= 1.8659 ZZZY= -2.4615 XXYY= -65.4034 XXZZ= -41.2397 YYZZ= -38.0604 XXYZ= -1.3063 YYXZ= 1.0066 ZZXY= -1.1587 N-N= 1.929700104803D+02 E-N=-9.652646021613D+02 KE= 2.462323647668D+02 Exact polarizability: 44.890 0.734 36.200 0.221 -0.998 37.466 Approx polarizability: 57.937 0.815 50.048 0.757 -0.879 52.409 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001801724 -0.000032168 0.000132799 2 6 0.001394439 -0.000420115 -0.000422435 3 7 -0.001053400 0.000271012 0.000111210 4 6 0.000658609 -0.000001873 0.000180152 5 6 0.001253788 0.000337322 0.000041520 6 1 -0.000248026 -0.000073776 -0.000180378 7 1 -0.000056200 0.000063634 0.000202129 8 1 0.000233370 -0.000175296 -0.000075882 9 1 -0.000059200 -0.000124591 0.000131339 10 1 0.000019112 0.000028647 -0.000117745 11 1 -0.000183177 0.000107024 -0.000221281 12 1 -0.000157591 0.000020180 0.000218572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801724 RMS 0.000510182 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.9700104803 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 192.9700104803 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) = -248.478323061 A.U. after 9 cycles Convg = 0.4885D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. Inv2: IOpt= 1 Iter= 1 AM= 4.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 39.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13733 -14.33000 -10.24996 -10.22741 -10.21732 Alpha occ. eigenvalues -- -1.03653 -0.89379 -0.74714 -0.62977 -0.60776 Alpha occ. eigenvalues -- -0.52779 -0.47735 -0.45136 -0.43472 -0.40967 Alpha occ. eigenvalues -- -0.38009 -0.35932 -0.32214 -0.25342 -0.24476 Alpha virt. eigenvalues -- 0.07187 0.11242 0.13510 0.13891 0.14794 Alpha virt. eigenvalues -- 0.15960 0.16315 0.19922 0.21664 0.23868 Alpha virt. eigenvalues -- 0.25961 0.30459 0.52050 0.53741 0.54808 Alpha virt. eigenvalues -- 0.55908 0.56809 0.59508 0.62136 0.69959 Alpha virt. eigenvalues -- 0.74920 0.77500 0.81409 0.82539 0.83992 Alpha virt. eigenvalues -- 0.86631 0.88576 0.90746 0.92021 0.92937 Alpha virt. eigenvalues -- 0.93655 0.95513 1.04993 1.13706 1.19717 Alpha virt. eigenvalues -- 1.25046 1.34523 1.36800 1.45450 1.50253 Alpha virt. eigenvalues -- 1.69750 1.75037 1.80711 1.81982 1.86609 Alpha virt. eigenvalues -- 1.92533 1.94599 2.02330 2.05180 2.08362 Alpha virt. eigenvalues -- 2.10388 2.14801 2.23076 2.25751 2.33596 Alpha virt. eigenvalues -- 2.40356 2.45711 2.46392 2.52356 2.62492 Alpha virt. eigenvalues -- 2.67556 2.72563 2.77836 2.96602 3.88726 Alpha virt. eigenvalues -- 4.00555 4.19025 4.34510 4.47525 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.239377 0.250841 -0.078621 -0.046036 0.280448 -0.033866 2 C 0.250841 4.776793 0.338872 -0.090478 -0.067484 0.374775 3 N -0.078621 0.338872 6.843964 0.343840 -0.077593 -0.023928 4 C -0.046036 -0.090478 0.343840 5.028967 0.335127 0.007551 5 C 0.280448 -0.067484 -0.077593 0.335127 4.890721 0.005701 6 H -0.033866 0.374775 -0.023928 0.007551 0.005701 0.578134 7 H -0.051761 0.371316 -0.054594 -0.006181 -0.001812 -0.050599 8 H 0.001771 -0.038288 0.303641 -0.047496 0.002183 -0.009376 9 H 0.002623 0.007226 -0.026611 0.366589 -0.026018 -0.000257 10 H -0.001138 0.002561 -0.046544 0.376045 -0.046209 -0.000215 11 H -0.042008 0.003195 0.003557 -0.039005 0.361962 -0.000471 12 H -0.042359 0.005689 0.002675 -0.028607 0.368665 0.000018 7 8 9 10 11 12 1 O -0.051761 0.001771 0.002623 -0.001138 -0.042008 -0.042359 2 C 0.371316 -0.038288 0.007226 0.002561 0.003195 0.005689 3 N -0.054594 0.303641 -0.026611 -0.046544 0.003557 0.002675 4 C -0.006181 -0.047496 0.366589 0.376045 -0.039005 -0.028607 5 C -0.001812 0.002183 -0.026018 -0.046209 0.361962 0.368665 6 H -0.050599 -0.009376 -0.000257 -0.000215 -0.000471 0.000018 7 H 0.639631 0.008064 -0.000115 0.004263 0.003454 -0.000551 8 H 0.008064 0.481116 -0.007931 0.006672 0.000136 0.000272 9 H -0.000115 -0.007931 0.577207 -0.036044 0.003687 -0.006358 10 H 0.004263 0.006672 -0.036044 0.585775 -0.004999 0.004557 11 H 0.003454 0.000136 0.003687 -0.004999 0.626276 -0.053627 12 H -0.000551 0.000272 -0.006358 0.004557 -0.053627 0.610445 Mulliken atomic charges: 1 1 O -0.479271 2 C 0.064980 3 N -0.528659 4 C -0.200317 5 C -0.025690 6 H 0.152533 7 H 0.138883 8 H 0.299236 9 H 0.146002 10 H 0.155276 11 H 0.137844 12 H 0.139182 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.479271 2 C 0.356397 3 N -0.229423 4 C 0.100961 5 C 0.251337 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.692346 2 C 0.723996 3 N -0.499036 4 C 0.276432 5 C 0.430156 6 H -0.036228 7 H -0.089143 8 H 0.101917 9 H -0.027684 10 H -0.045701 11 H -0.074251 12 H -0.068113 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.692346 2 C 0.598625 3 N -0.397118 4 C 0.203047 5 C 0.287791 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 350.7987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8606 Y= 0.5910 Z= -0.4668 Tot= 1.1436 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.0876 YY= -35.8494 ZZ= -28.6249 XY= 1.3559 XZ= 0.5850 YZ= -1.8313 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7664 YY= -4.9954 ZZ= 2.2291 XY= 1.3559 XZ= 0.5850 YZ= -1.8313 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4019 YYY= -2.6659 ZZZ= -2.5285 XYY= 4.3991 XXY= -4.0364 XXZ= -1.9229 XZZ= -1.0693 YZZ= 1.1750 YYZ= -1.9486 XYZ= 1.0415 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -198.2022 YYYY= -199.6961 ZZZZ= -55.5174 XXXY= 3.7068 XXXZ= 2.2042 YYYX= 5.1712 YYYZ= -4.0854 ZZZX= 1.7857 ZZZY= -2.5188 XXYY= -65.6409 XXZZ= -41.2660 YYZZ= -38.2083 XXYZ= -1.2694 YYXZ= 1.0374 ZZXY= -1.1998 N-N= 1.929700104803D+02 E-N=-9.652432690227D+02 KE= 2.462317008656D+02 Exact polarizability: 44.908 0.756 36.249 0.200 -1.016 37.515 Approx polarizability: 58.036 0.869 50.076 0.744 -0.902 52.480 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000273297 0.001350442 0.000027543 2 6 0.000137033 -0.001546186 0.000109081 3 7 -0.000106503 0.001370233 0.000001976 4 6 0.000014192 -0.000342456 -0.000159539 5 6 0.000019420 -0.000522718 0.000140126 6 1 0.000081199 -0.000056434 0.000051191 7 1 -0.000038177 0.000041275 -0.000011069 8 1 0.000191542 -0.000419712 -0.000122247 9 1 0.000130127 0.000069770 -0.000150362 10 1 -0.000007227 0.000007971 0.000140446 11 1 -0.000086071 0.000052516 -0.000127213 12 1 -0.000062237 -0.000004701 0.000100066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546186 RMS 0.000440755 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.9700104803 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 192.9700104803 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) = -248.479460698 A.U. after 9 cycles Convg = 0.4805D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 39.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14039 -14.32618 -10.25053 -10.22955 -10.21307 Alpha occ. eigenvalues -- -1.03862 -0.89133 -0.74683 -0.62841 -0.60758 Alpha occ. eigenvalues -- -0.52629 -0.47746 -0.45236 -0.43350 -0.41015 Alpha occ. eigenvalues -- -0.37867 -0.35720 -0.32403 -0.25360 -0.24398 Alpha virt. eigenvalues -- 0.07561 0.11412 0.13533 0.14007 0.14635 Alpha virt. eigenvalues -- 0.16163 0.16261 0.19957 0.21846 0.23977 Alpha virt. eigenvalues -- 0.25969 0.30555 0.52151 0.53873 0.54779 Alpha virt. eigenvalues -- 0.55865 0.56657 0.59686 0.62325 0.70379 Alpha virt. eigenvalues -- 0.75106 0.77623 0.81664 0.82673 0.83738 Alpha virt. eigenvalues -- 0.86884 0.88577 0.90712 0.91875 0.93255 Alpha virt. eigenvalues -- 0.93901 0.95748 1.04820 1.13561 1.19571 Alpha virt. eigenvalues -- 1.24963 1.34566 1.36812 1.45370 1.50128 Alpha virt. eigenvalues -- 1.69709 1.75078 1.80753 1.82091 1.86577 Alpha virt. eigenvalues -- 1.92585 1.94725 2.02409 2.05242 2.08374 Alpha virt. eigenvalues -- 2.10557 2.14790 2.23130 2.25882 2.33429 Alpha virt. eigenvalues -- 2.40433 2.45877 2.46411 2.52445 2.62716 Alpha virt. eigenvalues -- 2.67461 2.72465 2.77966 2.96397 3.88920 Alpha virt. eigenvalues -- 4.00413 4.19047 4.34476 4.47646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.258102 0.245977 -0.079044 -0.046771 0.279877 -0.034070 2 C 0.245977 4.779998 0.344239 -0.088647 -0.070238 0.373424 3 N -0.079044 0.344239 6.822212 0.345729 -0.076340 -0.023526 4 C -0.046771 -0.088647 0.345729 5.019049 0.334911 0.007531 5 C 0.279877 -0.070238 -0.076340 0.334911 4.901591 0.005750 6 H -0.034070 0.373424 -0.023526 0.007531 0.005750 0.584106 7 H -0.052459 0.371400 -0.054423 -0.005896 -0.001802 -0.051134 8 H 0.001520 -0.038250 0.304947 -0.047037 0.002209 -0.009371 9 H 0.002588 0.007089 -0.026150 0.370122 -0.026705 -0.000253 10 H -0.001146 0.002462 -0.046274 0.378372 -0.047268 -0.000215 11 H -0.042769 0.003421 0.003567 -0.037960 0.358837 -0.000478 12 H -0.042772 0.005759 0.002690 -0.027710 0.367033 0.000010 7 8 9 10 11 12 1 O -0.052459 0.001520 0.002588 -0.001146 -0.042769 -0.042772 2 C 0.371400 -0.038250 0.007089 0.002462 0.003421 0.005759 3 N -0.054423 0.304947 -0.026150 -0.046274 0.003567 0.002690 4 C -0.005896 -0.047037 0.370122 0.378372 -0.037960 -0.027710 5 C -0.001802 0.002209 -0.026705 -0.047268 0.358837 0.367033 6 H -0.051134 -0.009371 -0.000253 -0.000215 -0.000478 0.000010 7 H 0.641267 0.008034 -0.000120 0.004289 0.003492 -0.000539 8 H 0.008034 0.476194 -0.007726 0.006525 0.000134 0.000315 9 H -0.000120 -0.007726 0.559393 -0.033967 0.003618 -0.006247 10 H 0.004289 0.006525 -0.033967 0.575640 -0.004955 0.004557 11 H 0.003492 0.000134 0.003618 -0.004955 0.638783 -0.055205 12 H -0.000539 0.000315 -0.006247 0.004557 -0.055205 0.617746 Mulliken atomic charges: 1 1 O -0.489033 2 C 0.063366 3 N -0.517625 4 C -0.201693 5 C -0.027855 6 H 0.148227 7 H 0.137892 8 H 0.302507 9 H 0.158358 10 H 0.161979 11 H 0.129514 12 H 0.134364 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.489033 2 C 0.349484 3 N -0.215119 4 C 0.118644 5 C 0.236023 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.706343 2 C 0.727284 3 N -0.491587 4 C 0.274393 5 C 0.431077 6 H -0.040501 7 H -0.090250 8 H 0.106539 9 H -0.016042 10 H -0.038813 11 H -0.082246 12 H -0.073510 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.706343 2 C 0.596533 3 N -0.385048 4 C 0.219537 5 C 0.275320 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 350.7579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8674 Y= 0.9392 Z= -0.4766 Tot= 1.3644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1535 YY= -35.7471 ZZ= -28.6065 XY= 1.4659 XZ= 0.5865 YZ= -1.8439 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6822 YY= -4.9114 ZZ= 2.2292 XY= 1.4659 XZ= 0.5865 YZ= -1.8439 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3396 YYY= -1.4360 ZZZ= -2.5371 XYY= 4.4598 XXY= -3.4223 XXZ= -1.9498 XZZ= -1.0833 YZZ= 1.4628 YYZ= -1.9813 XYZ= 1.0549 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -198.7930 YYYY= -198.9600 ZZZZ= -55.4240 XXXY= 4.1528 XXXZ= 2.1055 YYYX= 5.6811 YYYZ= -4.1706 ZZZX= 1.8639 ZZZY= -2.4888 XXYY= -65.5369 XXZZ= -41.3629 YYZZ= -38.0717 XXYZ= -1.2860 YYXZ= 1.0286 ZZXY= -1.0368 N-N= 1.929700104803D+02 E-N=-9.652621011355D+02 KE= 2.462328845016D+02 Exact polarizability: 44.957 0.664 36.244 0.234 -1.015 37.475 Approx polarizability: 58.093 0.749 50.113 0.796 -0.918 52.407 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000375570 -0.001418947 -0.000092017 2 6 -0.000257950 0.001679594 0.000024483 3 7 0.000163016 -0.001416896 -0.000059739 4 6 -0.000032867 0.000455655 0.000173280 5 6 -0.000100416 0.000374677 -0.000141236 6 1 -0.000034906 0.000020615 -0.000073413 7 1 0.000034444 -0.000056338 0.000018008 8 1 -0.000179829 0.000441058 0.000076828 9 1 -0.000131720 -0.000064085 0.000142651 10 1 -0.000000602 0.000001217 -0.000127042 11 1 0.000099443 -0.000017833 0.000155702 12 1 0.000065817 0.000001283 -0.000097506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679594 RMS 0.000466926 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.9700104803 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 192.9700104803 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) = -248.479244838 A.U. after 9 cycles Convg = 0.3485D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 39.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13891 -14.32769 -10.25083 -10.22848 -10.21559 Alpha occ. eigenvalues -- -1.03760 -0.89232 -0.74715 -0.62935 -0.60783 Alpha occ. eigenvalues -- -0.52673 -0.47779 -0.45196 -0.43479 -0.40970 Alpha occ. eigenvalues -- -0.37935 -0.35858 -0.32314 -0.25335 -0.24473 Alpha virt. eigenvalues -- 0.07571 0.11106 0.13610 0.14048 0.14565 Alpha virt. eigenvalues -- 0.16008 0.16250 0.19949 0.21674 0.23881 Alpha virt. eigenvalues -- 0.25967 0.30485 0.52069 0.53790 0.54763 Alpha virt. eigenvalues -- 0.55857 0.56713 0.59560 0.62200 0.70216 Alpha virt. eigenvalues -- 0.75044 0.77501 0.81492 0.82569 0.83841 Alpha virt. eigenvalues -- 0.86773 0.88525 0.90765 0.91988 0.93112 Alpha virt. eigenvalues -- 0.93767 0.95571 1.04921 1.13618 1.19624 Alpha virt. eigenvalues -- 1.24994 1.34545 1.36785 1.45404 1.50173 Alpha virt. eigenvalues -- 1.69745 1.75084 1.80729 1.82020 1.86575 Alpha virt. eigenvalues -- 1.92542 1.94647 2.02332 2.05178 2.08355 Alpha virt. eigenvalues -- 2.10465 2.14790 2.23073 2.25805 2.33511 Alpha virt. eigenvalues -- 2.40379 2.45791 2.46391 2.52397 2.62597 Alpha virt. eigenvalues -- 2.67497 2.72511 2.77897 2.96492 3.88848 Alpha virt. eigenvalues -- 4.00494 4.19016 4.34448 4.47565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.246274 0.249347 -0.078800 -0.046496 0.280509 -0.033636 2 C 0.249347 4.777339 0.342713 -0.090349 -0.069084 0.375239 3 N -0.078800 0.342713 6.832320 0.345380 -0.076877 -0.023352 4 C -0.046496 -0.090349 0.345380 5.023340 0.335473 0.007502 5 C 0.280509 -0.069084 -0.076877 0.335473 4.896036 0.005705 6 H -0.033636 0.375239 -0.023352 0.007502 0.005705 0.575919 7 H -0.052782 0.368277 -0.055299 -0.006113 -0.001929 -0.051562 8 H 0.001654 -0.037901 0.306242 -0.046566 0.002150 -0.009163 9 H 0.002560 0.007125 -0.025920 0.369425 -0.025851 -0.000248 10 H -0.001138 0.002573 -0.047263 0.375360 -0.047532 -0.000218 11 H -0.042884 0.003231 0.003629 -0.039153 0.357896 -0.000477 12 H -0.041925 0.005727 0.002598 -0.027670 0.370215 0.000017 7 8 9 10 11 12 1 O -0.052782 0.001654 0.002560 -0.001138 -0.042884 -0.041925 2 C 0.368277 -0.037901 0.007125 0.002573 0.003231 0.005727 3 N -0.055299 0.306242 -0.025920 -0.047263 0.003629 0.002598 4 C -0.006113 -0.046566 0.369425 0.375360 -0.039153 -0.027670 5 C -0.001929 0.002150 -0.025851 -0.047532 0.357896 0.370215 6 H -0.051562 -0.009163 -0.000248 -0.000218 -0.000477 0.000017 7 H 0.654653 0.008024 -0.000119 0.004416 0.003576 -0.000549 8 H 0.008024 0.469210 -0.007655 0.006573 0.000132 0.000280 9 H -0.000119 -0.007655 0.561634 -0.035395 0.003676 -0.006202 10 H 0.004416 0.006573 -0.035395 0.592998 -0.005087 0.004559 11 H 0.003576 0.000132 0.003676 -0.005087 0.642817 -0.054278 12 H -0.000549 0.000280 -0.006202 0.004559 -0.054278 0.602826 Mulliken atomic charges: 1 1 O -0.482683 2 C 0.065762 3 N -0.525372 4 C -0.200133 5 C -0.026713 6 H 0.154274 7 H 0.129406 8 H 0.307018 9 H 0.156968 10 H 0.150153 11 H 0.126921 12 H 0.144400 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.482683 2 C 0.349441 3 N -0.218354 4 C 0.106988 5 C 0.244608 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.697966 2 C 0.727787 3 N -0.499356 4 C 0.276719 5 C 0.430303 6 H -0.035551 7 H -0.097602 8 H 0.111453 9 H -0.018497 10 H -0.049117 11 H -0.083763 12 H -0.064412 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.697966 2 C 0.594635 3 N -0.387902 4 C 0.209105 5 C 0.282128 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 350.7845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8630 Y= 0.7699 Z= -0.6519 Tot= 1.3276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1032 YY= -35.7791 ZZ= -28.6605 XY= 1.4049 XZ= 0.5552 YZ= -1.8697 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7444 YY= -4.9315 ZZ= 2.1871 XY= 1.4049 XZ= 0.5552 YZ= -1.8697 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3886 YYY= -2.0173 ZZZ= -3.0093 XYY= 4.4145 XXY= -3.7081 XXZ= -2.3032 XZZ= -1.0521 YZZ= 1.3237 YYZ= -2.2099 XYZ= 1.0621 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -198.2859 YYYY= -199.2244 ZZZZ= -55.7195 XXXY= 3.9901 XXXZ= 2.0132 YYYX= 5.4483 YYYZ= -4.2671 ZZZX= 1.7905 ZZZY= -2.6196 XXYY= -65.5425 XXZZ= -41.4023 YYZZ= -38.1582 XXYZ= -1.2274 YYXZ= 0.9078 ZZXY= -1.2158 N-N= 1.929700104803D+02 E-N=-9.652476769870D+02 KE= 2.462308108721D+02 Exact polarizability: 44.929 0.692 36.245 0.246 -0.995 37.532 Approx polarizability: 58.077 0.781 50.104 0.818 -0.875 52.489 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000119958 0.000095972 0.000699029 2 6 0.000216991 -0.000010247 -0.000999241 3 7 0.000120421 -0.000225383 0.000320897 4 6 -0.000119679 0.000044808 -0.000500685 5 6 -0.000050198 0.000003364 -0.000694406 6 1 0.000115405 -0.000007634 -0.000012130 7 1 -0.000021879 0.000007740 0.000426810 8 1 -0.000094054 0.000163321 0.000031909 9 1 -0.000069738 -0.000096761 -0.000009284 10 1 0.000042447 0.000066245 0.000274533 11 1 0.000126219 -0.000071011 0.000230775 12 1 -0.000145976 0.000029584 0.000231793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999241 RMS 0.000286585 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. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.9700104803 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 192.9700104803 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) = -248.478543384 A.U. after 9 cycles Convg = 0.3531D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 39.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13882 -14.32849 -10.24968 -10.22849 -10.21481 Alpha occ. eigenvalues -- -1.03754 -0.89281 -0.74679 -0.62883 -0.60754 Alpha occ. eigenvalues -- -0.52732 -0.47700 -0.45173 -0.43343 -0.41010 Alpha occ. eigenvalues -- -0.37947 -0.35801 -0.32306 -0.25296 -0.24474 Alpha virt. eigenvalues -- 0.07177 0.11567 0.13457 0.13849 0.14828 Alpha virt. eigenvalues -- 0.16059 0.16367 0.19935 0.21840 0.23963 Alpha virt. eigenvalues -- 0.25963 0.30525 0.52136 0.53827 0.54827 Alpha virt. eigenvalues -- 0.55926 0.56754 0.59629 0.62241 0.70122 Alpha virt. eigenvalues -- 0.74982 0.77621 0.81589 0.82641 0.83885 Alpha virt. eigenvalues -- 0.86734 0.88629 0.90705 0.91893 0.93088 Alpha virt. eigenvalues -- 0.93791 0.95683 1.04889 1.13649 1.19662 Alpha virt. eigenvalues -- 1.25013 1.34541 1.36827 1.45415 1.50206 Alpha virt. eigenvalues -- 1.69713 1.75030 1.80734 1.82053 1.86609 Alpha virt. eigenvalues -- 1.92577 1.94677 2.02409 2.05245 2.08381 Alpha virt. eigenvalues -- 2.10477 2.14799 2.23132 2.25826 2.33513 Alpha virt. eigenvalues -- 2.40411 2.45803 2.46402 2.52403 2.62609 Alpha virt. eigenvalues -- 2.67518 2.72518 2.77901 2.96505 3.88803 Alpha virt. eigenvalues -- 4.00468 4.19056 4.34538 4.47603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.251070 0.247567 -0.078863 -0.046310 0.279859 -0.034306 2 C 0.247567 4.779374 0.340548 -0.088787 -0.068638 0.372967 3 N -0.078863 0.340548 6.833774 0.344243 -0.077068 -0.024112 4 C -0.046310 -0.088787 0.344243 5.024366 0.334912 0.007578 5 C 0.279859 -0.068638 -0.077068 0.334912 4.896065 0.005744 6 H -0.034306 0.372967 -0.024112 0.007578 0.005744 0.586324 7 H -0.051434 0.374213 -0.053720 -0.005966 -0.001689 -0.050167 8 H 0.001635 -0.038646 0.302223 -0.047975 0.002243 -0.009588 9 H 0.002651 0.007187 -0.026844 0.367366 -0.026895 -0.000261 10 H -0.001145 0.002447 -0.045561 0.378909 -0.045961 -0.000212 11 H -0.041891 0.003376 0.003496 -0.037830 0.362844 -0.000471 12 H -0.043209 0.005717 0.002768 -0.028663 0.365353 0.000011 7 8 9 10 11 12 1 O -0.051434 0.001635 0.002651 -0.001145 -0.041891 -0.043209 2 C 0.374213 -0.038646 0.007187 0.002447 0.003376 0.005717 3 N -0.053720 0.302223 -0.026844 -0.045561 0.003496 0.002768 4 C -0.005966 -0.047975 0.367366 0.378909 -0.037830 -0.028663 5 C -0.001689 0.002243 -0.026895 -0.045961 0.362844 0.365353 6 H -0.050167 -0.009588 -0.000261 -0.000212 -0.000471 0.000011 7 H 0.626545 0.008071 -0.000115 0.004141 0.003372 -0.000541 8 H 0.008071 0.488309 -0.008006 0.006623 0.000139 0.000307 9 H -0.000115 -0.008006 0.574858 -0.034594 0.003628 -0.006403 10 H 0.004141 0.006623 -0.034594 0.568624 -0.004869 0.004553 11 H 0.003372 0.000139 0.003628 -0.004869 0.622320 -0.054538 12 H -0.000541 0.000307 -0.006403 0.004553 -0.054538 0.625544 Mulliken atomic charges: 1 1 O -0.485624 2 C 0.062674 3 N -0.520884 4 C -0.201844 5 C -0.026768 6 H 0.146493 7 H 0.147290 8 H 0.294665 9 H 0.147428 10 H 0.167045 11 H 0.140424 12 H 0.129100 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.485624 2 C 0.356458 3 N -0.226219 4 C 0.112630 5 C 0.242756 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.700731 2 C 0.723575 3 N -0.491196 4 C 0.274127 5 C 0.431012 6 H -0.041173 7 H -0.081875 8 H 0.096914 9 H -0.025187 10 H -0.035446 11 H -0.072757 12 H -0.077262 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.700731 2 C 0.600526 3 N -0.394283 4 C 0.213494 5 C 0.280994 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 350.7735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8651 Y= 0.7602 Z= -0.2917 Tot= 1.1880 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1381 YY= -35.8169 ZZ= -28.5729 XY= 1.4173 XZ= 0.6164 YZ= -1.8055 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7046 YY= -4.9743 ZZ= 2.2697 XY= 1.4173 XZ= 0.6164 YZ= -1.8055 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3533 YYY= -2.0843 ZZZ= -2.0576 XYY= 4.4450 XXY= -3.7500 XXZ= -1.5701 XZZ= -1.1002 YZZ= 1.3133 YYZ= -1.7203 XYZ= 1.0333 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -198.7114 YYYY= -199.4272 ZZZZ= -55.2337 XXXY= 3.8718 XXXZ= 2.2978 YYYX= 5.4058 YYYZ= -3.9893 ZZZX= 1.8601 ZZZY= -2.3879 XXYY= -65.6345 XXZZ= -41.2313 YYZZ= -38.1241 XXYZ= -1.3285 YYXZ= 1.1572 ZZXY= -1.0202 N-N= 1.929700104803D+02 E-N=-9.652573470222D+02 KE= 2.462337347744D+02 Exact polarizability: 44.937 0.727 36.246 0.188 -1.035 37.461 Approx polarizability: 58.051 0.837 50.078 0.722 -0.944 52.404 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000221317 -0.000138042 -0.000762941 2 6 -0.000326772 0.000138964 0.001111302 3 7 -0.000060663 0.000163115 -0.000355547 4 6 0.000101797 0.000056844 0.000494427 5 6 -0.000045850 -0.000137179 0.000700566 6 1 -0.000070303 -0.000025320 -0.000012141 7 1 0.000013062 -0.000021887 -0.000393706 8 1 0.000105320 -0.000144497 -0.000103697 9 1 0.000064945 0.000089590 0.000000887 10 1 -0.000048681 -0.000059330 -0.000241254 11 1 -0.000109587 0.000109738 -0.000192720 12 1 0.000155415 -0.000031996 -0.000245176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111302 RMS 0.000305714 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 3.2261712465D-04 Isotropic polarizability= 39.56 Bohr**3. 1 2 3 1 0.449332D+02 2 0.709585D+00 0.362452D+02 3 0.216954D+00 -0.101502D+01 0.374950D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.4277887474D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 4 D= 5.4416479139D-04 Max difference in off-diagonal hyperpolarizabilities= 3.6138354889D-03 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 0.240698D+02 K= 2 block: 1 2 1 -0.128825D+02 2 0.243423D+02 0.134201D+01 K= 3 block: 1 2 3 1 -0.205738D+01 2 -0.914663D+01 -0.212800D+00 3 0.153809D+02 0.106306D+02 0.187573D+02 Full mass-weighted force constant matrix: Low frequencies --- -18.3981 0.0009 0.0010 0.0011 15.4621 25.8383 Low frequencies --- 89.9564 313.6132 679.5469 Diagonal vibrational polarizability: 5.6392809 11.5174354 8.5908787 Diagonal vibrational hyperpolarizability: 6.5104502 5.7892793 -4.9175451 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 -- 89.9353 313.6090 679.5466 Red. masses -- 2.0661 1.8379 2.2806 Frc consts -- 0.0098 0.1065 0.6205 IR Inten -- 2.5720 15.1922 8.7725 Raman Activ -- 0.2381 0.6782 3.8428 Depolar (P) -- 0.6383 0.7429 0.6608 Depolar (U) -- 0.7793 0.8525 0.7958 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.03 0.18 0.02 -0.02 0.09 0.08 -0.04 0.04 2 6 -0.04 0.03 -0.06 -0.07 -0.04 -0.13 0.07 0.07 -0.04 3 7 0.03 0.00 -0.06 0.00 0.03 0.15 -0.11 0.17 0.01 4 6 -0.02 -0.03 0.10 0.05 0.01 -0.09 -0.11 -0.10 -0.06 5 6 0.01 0.04 -0.16 0.01 0.00 0.00 0.06 -0.12 -0.01 6 1 0.04 0.01 -0.19 0.08 0.04 -0.46 0.04 -0.08 0.10 7 1 -0.21 0.10 -0.09 -0.43 -0.19 -0.19 0.22 0.12 -0.02 8 1 0.14 -0.02 -0.07 -0.14 0.35 0.19 -0.31 0.50 0.05 9 1 0.06 0.11 0.33 -0.07 -0.08 -0.32 0.04 0.06 0.25 10 1 -0.19 -0.25 0.19 0.32 0.14 -0.17 -0.28 -0.40 0.05 11 1 0.31 -0.06 -0.41 0.04 0.06 0.02 0.00 0.10 0.15 12 1 -0.26 0.22 -0.38 -0.01 -0.08 0.01 0.18 -0.29 0.09 4 5 6 A A A Frequencies -- 716.8736 846.1307 899.9137 Red. masses -- 4.2020 1.4976 1.9659 Frc consts -- 1.2723 0.6317 0.9380 IR Inten -- 19.5298 17.4830 103.6217 Raman Activ -- 3.2969 0.4968 6.2164 Depolar (P) -- 0.7339 0.6971 0.1517 Depolar (U) -- 0.8466 0.8215 0.2634 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 0.34 0.00 -0.05 -0.03 0.01 -0.02 -0.05 0.00 2 6 -0.16 0.02 0.08 -0.01 -0.01 0.02 -0.01 -0.08 0.03 3 7 -0.07 -0.10 0.00 0.10 -0.09 0.02 -0.09 0.18 0.01 4 6 0.01 -0.20 -0.06 0.01 0.08 -0.07 0.07 0.11 0.01 5 6 0.17 -0.05 -0.02 -0.01 0.05 -0.06 0.03 -0.08 -0.05 6 1 0.02 -0.12 -0.20 -0.02 0.17 -0.06 0.10 -0.09 -0.15 7 1 -0.47 -0.06 0.04 -0.09 -0.07 0.01 -0.20 -0.12 0.00 8 1 -0.01 -0.45 -0.04 -0.11 0.09 0.06 0.38 -0.70 -0.13 9 1 -0.08 0.02 0.09 0.01 0.46 0.33 0.05 0.22 0.09 10 1 -0.07 -0.35 0.00 -0.19 -0.36 0.09 0.07 -0.04 0.04 11 1 0.07 -0.03 0.07 -0.24 0.34 0.23 -0.08 -0.02 0.06 12 1 0.18 -0.29 0.03 0.16 -0.36 0.14 0.07 -0.31 0.03 7 8 9 A A A Frequencies -- 910.8095 939.9058 986.7923 Red. masses -- 3.4812 2.8074 2.6176 Frc consts -- 1.7015 1.4612 1.5018 IR Inten -- 61.8624 4.4881 9.7746 Raman Activ -- 5.3511 4.0409 9.7245 Depolar (P) -- 0.2998 0.6121 0.2426 Depolar (U) -- 0.4614 0.7594 0.3905 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 -0.16 -0.06 -0.05 0.14 0.04 0.09 0.04 0.01 2 6 -0.16 0.26 0.04 0.11 -0.06 -0.06 0.17 0.09 0.00 3 7 -0.01 -0.08 0.02 -0.01 -0.09 -0.02 0.09 -0.02 0.07 4 6 -0.08 0.09 0.04 -0.02 0.21 0.05 -0.22 -0.03 -0.01 5 6 0.22 -0.13 0.00 0.02 -0.23 0.00 -0.16 -0.06 -0.05 6 1 -0.16 0.45 -0.03 0.10 -0.17 0.01 0.32 0.27 -0.33 7 1 -0.14 0.12 0.03 0.10 0.03 -0.04 -0.10 -0.10 -0.05 8 1 0.00 -0.12 0.03 -0.18 0.35 0.04 0.31 -0.48 0.01 9 1 -0.42 0.23 -0.16 -0.15 0.31 0.01 -0.36 -0.08 -0.19 10 1 0.02 0.29 -0.03 -0.07 0.26 0.05 0.02 0.02 -0.06 11 1 0.26 -0.17 -0.05 -0.01 -0.53 -0.14 -0.15 0.14 0.05 12 1 0.25 0.08 -0.03 -0.20 -0.28 -0.13 -0.03 -0.06 0.03 10 11 12 A A A Frequencies -- 1052.1730 1067.2701 1116.4500 Red. masses -- 1.3748 6.5089 3.6012 Frc consts -- 0.8968 4.3682 2.6447 IR Inten -- 16.0940 86.7952 52.5424 Raman Activ -- 0.8750 0.4695 1.5582 Depolar (P) -- 0.4845 0.6399 0.3503 Depolar (U) -- 0.6527 0.7804 0.5188 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 -0.01 -0.04 0.35 -0.01 -0.01 0.09 0.02 -0.03 2 6 0.01 -0.02 0.11 -0.19 0.17 0.05 -0.23 -0.15 0.09 3 7 0.04 0.04 -0.02 -0.10 -0.09 -0.05 0.26 0.13 -0.04 4 6 -0.02 0.03 -0.08 0.24 0.10 0.07 -0.18 0.04 0.00 5 6 -0.02 -0.03 0.07 -0.37 -0.13 -0.09 -0.01 -0.07 -0.03 6 1 0.16 0.18 -0.27 -0.09 -0.28 0.09 -0.22 -0.52 0.24 7 1 -0.33 -0.28 0.05 -0.01 -0.05 0.06 -0.09 0.09 0.11 8 1 -0.38 -0.03 0.01 -0.24 0.08 -0.01 0.35 0.40 -0.02 9 1 0.36 -0.09 0.17 0.33 0.08 0.13 -0.19 -0.05 -0.10 10 1 -0.40 0.05 -0.02 0.18 -0.03 0.11 0.07 0.09 -0.04 11 1 0.18 -0.18 -0.12 -0.43 0.00 0.05 0.07 0.08 0.01 12 1 -0.17 0.23 -0.08 0.06 -0.01 0.11 -0.01 -0.13 -0.03 13 14 15 A A A Frequencies -- 1197.2809 1233.9551 1237.2359 Red. masses -- 1.4988 1.2439 1.1225 Frc consts -- 1.2659 1.1159 1.0124 IR Inten -- 4.6000 6.8069 0.3026 Raman Activ -- 3.0837 8.2489 7.5649 Depolar (P) -- 0.6974 0.7273 0.7241 Depolar (U) -- 0.8217 0.8421 0.8400 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 -0.01 0.02 0.03 0.03 0.07 0.01 0.02 0.00 2 6 0.04 -0.01 0.08 -0.04 -0.05 -0.06 -0.02 -0.01 -0.02 3 7 -0.01 0.00 -0.06 0.03 0.02 0.03 -0.01 -0.01 -0.01 4 6 -0.02 0.00 0.09 -0.02 0.00 -0.04 -0.02 0.03 0.07 5 6 0.05 0.02 -0.13 0.01 0.00 -0.04 0.02 -0.02 -0.04 6 1 0.21 -0.08 -0.19 -0.31 0.40 0.21 -0.16 0.33 0.07 7 1 -0.30 0.06 0.04 0.30 -0.32 -0.02 0.14 -0.23 -0.01 8 1 -0.19 0.21 -0.01 0.01 -0.17 0.00 -0.05 -0.03 0.00 9 1 0.14 -0.36 -0.11 0.08 -0.04 0.02 0.31 -0.39 -0.04 10 1 0.04 0.26 0.01 -0.19 0.06 -0.03 -0.04 0.20 0.02 11 1 -0.43 -0.07 0.13 -0.33 -0.38 -0.01 0.25 0.43 0.05 12 1 0.49 0.02 0.13 0.30 0.24 0.07 -0.16 -0.45 -0.05 16 17 18 A A A Frequencies -- 1326.1294 1341.3848 1370.3494 Red. masses -- 1.3607 1.2402 1.2348 Frc consts -- 1.4099 1.3148 1.3662 IR Inten -- 2.4460 0.2925 0.8173 Raman Activ -- 14.0209 4.6398 11.3535 Depolar (P) -- 0.7339 0.7455 0.7378 Depolar (U) -- 0.8465 0.8542 0.8491 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 0.00 -0.03 0.01 0.01 -0.05 0.03 0.02 2 6 -0.01 0.04 -0.07 0.00 0.03 -0.01 0.00 0.01 0.00 3 7 0.02 -0.04 0.11 0.03 0.03 0.00 0.00 -0.01 -0.02 4 6 -0.02 0.04 -0.06 0.08 -0.08 0.03 -0.02 0.06 -0.01 5 6 0.01 -0.03 -0.02 -0.02 -0.03 -0.03 0.00 -0.10 0.00 6 1 0.03 -0.44 0.08 0.06 -0.29 0.01 0.03 -0.10 0.00 7 1 0.04 0.44 -0.05 0.12 -0.39 0.00 0.09 -0.32 0.00 8 1 0.13 -0.23 0.09 -0.17 -0.06 0.00 0.02 0.01 -0.02 9 1 0.43 -0.23 0.09 -0.35 0.25 -0.04 0.12 -0.05 0.02 10 1 -0.40 0.17 -0.04 -0.42 0.47 -0.05 0.36 -0.31 0.04 11 1 0.03 0.10 0.02 0.09 0.30 0.06 0.24 0.38 0.08 12 1 0.13 0.13 0.01 0.08 0.07 0.01 0.31 0.55 0.04 19 20 21 A A A Frequencies -- 1419.9130 1493.3020 1528.8933 Red. masses -- 1.3129 1.1484 1.0870 Frc consts -- 1.5595 1.5089 1.4970 IR Inten -- 10.7092 8.2689 0.9948 Raman Activ -- 2.8660 5.7070 13.9350 Depolar (P) -- 0.6428 0.7493 0.7466 Depolar (U) -- 0.7826 0.8567 0.8549 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.12 -0.02 0.01 0.03 0.05 -0.02 0.00 0.00 3 7 0.03 -0.01 0.00 -0.06 -0.04 0.00 0.00 0.00 0.00 4 6 -0.05 0.03 0.00 0.01 -0.01 -0.05 -0.06 -0.06 -0.02 5 6 0.04 0.08 0.02 0.00 0.01 0.00 0.01 0.00 0.00 6 1 0.13 -0.53 0.01 0.09 0.02 -0.08 0.06 0.00 -0.14 7 1 0.18 -0.55 -0.01 0.01 -0.31 0.05 0.16 0.03 0.02 8 1 -0.12 -0.13 0.01 0.77 0.45 -0.03 -0.04 -0.04 0.00 9 1 0.12 -0.16 -0.03 0.11 0.01 0.06 0.24 0.26 0.57 10 1 0.16 -0.19 0.03 -0.20 0.11 -0.06 0.46 0.46 -0.22 11 1 -0.10 -0.31 -0.08 0.01 -0.06 -0.04 -0.08 0.01 0.06 12 1 -0.11 -0.29 0.00 0.03 -0.02 0.02 -0.07 0.02 -0.06 22 23 24 A A A Frequencies -- 1550.8031 1564.0016 3013.3941 Red. masses -- 1.0958 1.0978 1.0700 Frc consts -- 1.5528 1.5822 5.7246 IR Inten -- 3.0282 0.2135 87.4141 Raman Activ -- 9.5475 16.5296 72.7671 Depolar (P) -- 0.7315 0.6088 0.2525 Depolar (U) -- 0.8449 0.7569 0.4032 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.06 0.03 -0.03 -0.05 -0.01 0.02 0.02 0.01 -0.07 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.02 0.01 0.01 0.00 0.00 0.00 5 6 0.04 -0.02 0.00 0.07 -0.03 0.00 0.01 -0.01 0.00 6 1 -0.23 -0.07 0.52 0.14 0.02 -0.32 -0.17 -0.04 -0.11 7 1 -0.57 -0.17 -0.10 0.35 0.05 0.07 -0.12 -0.01 0.95 8 1 0.05 0.01 0.00 0.02 0.02 0.00 0.00 0.00 -0.02 9 1 0.04 0.02 0.07 -0.03 -0.08 -0.14 -0.01 -0.01 0.01 10 1 0.05 0.05 -0.03 -0.11 -0.11 0.05 0.00 -0.01 -0.03 11 1 -0.27 0.10 0.24 -0.43 0.14 0.38 -0.07 0.06 -0.12 12 1 -0.29 0.14 -0.21 -0.43 0.22 -0.34 -0.04 0.01 0.07 25 26 27 A A A Frequencies -- 3033.2235 3065.1341 3077.0204 Red. masses -- 1.0614 1.0814 1.0898 Frc consts -- 5.7538 5.9859 6.0793 IR Inten -- 57.7212 20.3117 64.1431 Raman Activ -- 109.0616 131.0432 65.5284 Depolar (P) -- 0.1468 0.2104 0.4490 Depolar (U) -- 0.2561 0.3476 0.6198 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 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.01 -0.02 -0.03 -0.05 0.02 0.03 0.02 5 6 -0.05 0.04 -0.02 -0.02 0.00 0.05 -0.01 0.00 0.07 6 1 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 7 1 -0.02 0.00 0.15 -0.01 0.00 0.05 0.01 0.00 -0.03 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 9 1 -0.03 -0.03 0.04 0.12 0.13 -0.14 -0.21 -0.21 0.22 10 1 -0.02 -0.03 -0.14 0.10 0.19 0.72 -0.06 -0.13 -0.50 11 1 0.42 -0.32 0.68 -0.09 0.07 -0.13 -0.21 0.17 -0.32 12 1 0.21 -0.07 -0.39 0.29 -0.11 -0.50 0.32 -0.13 -0.54 28 29 30 A A A Frequencies -- 3128.9282 3132.0393 3470.1929 Red. masses -- 1.0974 1.1030 1.0743 Frc consts -- 6.3300 6.3750 7.6222 IR Inten -- 36.0340 30.7388 0.5403 Raman Activ -- 97.9303 82.7017 83.5378 Depolar (P) -- 0.5023 0.4389 0.2861 Depolar (U) -- 0.6687 0.6100 0.4449 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 6 -0.07 -0.02 -0.05 0.02 0.01 0.02 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.07 4 6 -0.01 -0.01 0.02 -0.04 -0.04 0.07 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 1 0.80 0.20 0.45 -0.24 -0.06 -0.13 0.02 0.01 0.01 7 1 -0.03 -0.01 0.17 0.01 0.00 -0.05 0.00 0.00 0.02 8 1 -0.01 0.00 -0.02 0.00 0.00 0.03 0.09 -0.10 0.99 9 1 0.14 0.15 -0.15 0.48 0.52 -0.50 -0.01 -0.01 0.01 10 1 -0.02 -0.03 -0.12 -0.05 -0.10 -0.34 0.00 0.00 0.02 11 1 -0.02 0.01 -0.03 -0.04 0.03 -0.06 0.00 0.00 0.00 12 1 0.01 0.00 -0.01 0.07 -0.03 -0.12 0.00 0.00 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 73.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 240.13004 250.84828 433.20696 X -0.29477 0.95557 -0.00031 Y 0.95545 0.29472 -0.01570 Z 0.01491 0.00493 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.36070 0.34528 0.19994 Rotational constants (GHZ): 7.51568 7.19455 4.16600 Zero-point vibrational energy 279941.7 (Joules/Mol) 66.90766 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 129.40 451.21 977.71 1031.42 1217.39 (Kelvin) 1294.77 1310.45 1352.31 1419.77 1513.84 1535.56 1606.32 1722.62 1775.38 1780.10 1908.00 1929.95 1971.62 2042.94 2148.53 2199.73 2231.26 2250.25 4335.60 4364.13 4410.04 4427.14 4501.82 4506.30 4992.83 Zero-point correction= 0.106624 (Hartree/Particle) Thermal correction to Energy= 0.111278 Thermal correction to Enthalpy= 0.112222 Thermal correction to Gibbs Free Energy= 0.078828 Sum of electronic and zero-point Energies= -248.372203 Sum of electronic and thermal Energies= -248.367549 Sum of electronic and thermal Enthalpies= -248.366605 Sum of electronic and thermal Free Energies= -248.399999 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.828 15.854 70.284 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.782 Rotational 0.889 2.981 24.771 Vibrational 68.051 9.893 6.731 Vibration 1 0.602 1.956 3.661 Vibration 2 0.701 1.648 1.343 Q Log10(Q) Ln(Q) Total Bot 0.551462D-36 -36.258484 -83.488246 Total V=0 0.609699D+13 12.785116 29.438816 Vib (Bot) 0.388582D-48 -48.410518 -111.469336 Vib (Bot) 1 0.228617D+01 0.359109 0.826879 Vib (Bot) 2 0.601689D+00 -0.220628 -0.508014 Vib (V=0) 0.429618D+01 0.633082 1.457726 Vib (V=0) 1 0.284021D+01 0.453350 1.043878 Vib (V=0) 2 0.128232D+01 0.107998 0.248674 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.245420D+08 7.389910 17.015897 Rotational 0.578260D+05 4.762123 10.965193 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000022690 0.000011295 -0.000058209 2 6 -0.000004984 -0.000042692 0.000101087 3 7 0.000002274 0.000017579 -0.000048912 4 6 0.000034895 -0.000003933 0.000041522 5 6 -0.000076817 0.000017724 -0.000016452 6 1 0.000005506 0.000001210 -0.000030017 7 1 -0.000007490 -0.000000618 -0.000002659 8 1 0.000016370 0.000016904 -0.000003522 9 1 -0.000005733 0.000002604 -0.000001194 10 1 -0.000002886 -0.000002714 0.000005064 11 1 0.000015900 -0.000014154 0.000013249 12 1 0.000000276 -0.000003204 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101087 RMS 0.000029121 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000023( 1) 0.000011( 13) -0.000058( 25) 2 C -0.000005( 2) -0.000043( 14) 0.000101( 26) 3 N 0.000002( 3) 0.000018( 15) -0.000049( 27) 4 C 0.000035( 4) -0.000004( 16) 0.000042( 28) 5 C -0.000077( 5) 0.000018( 17) -0.000016( 29) 6 H 0.000006( 6) 0.000001( 18) -0.000030( 30) 7 H -0.000007( 7) -0.000001( 19) -0.000003( 31) 8 H 0.000016( 8) 0.000017( 20) -0.000004( 32) 9 H -0.000006( 9) 0.000003( 21) -0.000001( 33) 10 H -0.000003( 10) -0.000003( 22) 0.000005( 34) 11 H 0.000016( 11) -0.000014( 23) 0.000013( 35) 12 H 0.000000( 12) -0.000003( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000101087 RMS 0.000029121 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 --- 0.00080 0.00732 0.02738 0.03630 0.04980 Eigenvalues --- 0.05684 0.06269 0.06427 0.07945 0.08579 Eigenvalues --- 0.09646 0.11288 0.12685 0.15582 0.17393 Eigenvalues --- 0.18827 0.20522 0.22126 0.27569 0.40740 Eigenvalues --- 0.48053 0.52073 0.56614 0.69184 0.72908 Eigenvalues --- 0.76297 0.79445 0.87149 0.91159 1.03282 Angle between quadratic step and forces= 80.06 degrees. Linear search not attempted -- first point. TrRot= 0.000042 0.000140 -0.000002 -0.000025 -0.000013 -0.000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.84403 0.00002 0.00000 0.00041 0.00049 -1.84354 Y1 0.50186 0.00001 0.00000 0.00109 0.00132 0.50317 Z1 -1.33718 -0.00006 0.00000 -0.00017 -0.00020 -1.33738 X2 -1.74874 0.00000 0.00000 0.00003 0.00008 -1.74867 Y2 0.45154 -0.00004 0.00000 -0.00024 -0.00002 0.45152 Z2 1.36940 0.00010 0.00000 0.00007 0.00004 1.36944 X3 0.88110 0.00000 0.00000 -0.00005 0.00000 0.88110 Y3 0.64187 0.00002 0.00000 -0.00009 0.00000 0.64187 Z3 2.11081 -0.00005 0.00000 0.00005 0.00006 2.11088 X4 2.13451 0.00003 0.00000 0.00014 0.00013 2.13464 Y4 -0.91531 0.00000 0.00000 0.00016 0.00019 -0.91511 Z4 0.17330 0.00004 0.00000 0.00008 0.00011 0.17340 X5 0.44274 -0.00008 0.00000 -0.00035 -0.00031 0.44244 Y5 -0.63687 0.00002 0.00000 -0.00014 -0.00002 -0.63689 Z5 -2.21874 -0.00002 0.00000 0.00002 0.00002 -2.21872 X6 -2.87778 0.00001 0.00000 -0.00029 -0.00017 -2.87795 Y6 2.02126 0.00000 0.00000 -0.00055 -0.00027 2.02098 Z6 2.09566 -0.00003 0.00000 0.00009 0.00005 2.09571 X7 -2.52448 -0.00001 0.00000 0.00009 0.00004 -2.52445 Y7 -1.34490 0.00000 0.00000 -0.00065 -0.00039 -1.34529 Z7 2.07650 0.00000 0.00000 -0.00095 -0.00098 2.07552 X8 1.43144 0.00002 0.00000 -0.00005 0.00009 1.43153 Y8 2.47237 0.00002 0.00000 -0.00002 0.00005 2.47242 Z8 1.85852 0.00000 0.00000 0.00041 0.00043 1.85895 X9 4.08577 -0.00001 0.00000 -0.00005 -0.00002 4.08575 Y9 -0.30267 0.00000 0.00000 0.00059 0.00053 -0.30214 Z9 -0.11647 0.00000 0.00000 -0.00009 -0.00004 -0.11651 X10 2.17145 0.00000 0.00000 0.00051 0.00040 2.17185 Y10 -2.88385 0.00000 0.00000 0.00013 0.00016 -2.88369 Z10 0.81605 0.00001 0.00000 0.00000 0.00003 0.81607 X11 0.05012 0.00002 0.00000 -0.00073 -0.00077 0.04935 Y11 -2.47439 -0.00001 0.00000 -0.00063 -0.00049 -2.47488 Z11 -3.10165 0.00001 0.00000 0.00114 0.00114 -3.10050 X12 1.27700 0.00000 0.00000 -0.00008 0.00004 1.27703 Y12 0.60807 0.00000 0.00000 -0.00114 -0.00106 0.60700 Z12 -3.65062 0.00000 0.00000 -0.00067 -0.00066 -3.65128 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001317 0.001800 YES RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-4.089534D-08 Optimization completed. -- Stationary point found. 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MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 21 minutes 49.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 01:54:26 2010.