Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2052. 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 12-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; ----------------------------- Aminoacetone(CH3C(=O)-CH2NH2) ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.30757 -0.24901 0.51884 O 0.35153 -0.51157 1.70595 C 1.55528 -0.056 -0.31833 H 1.60156 0.9689 -0.70245 H 2.437 -0.26922 0.28932 H 1.53165 -0.70581 -1.20089 C -1.04697 -0.14852 -0.1924 H -1.24664 -1.15111 -0.59809 H -1.80542 0.03503 0.58439 N -1.03817 0.79102 -1.31539 H -1.0933 1.7475 -0.96936 H -1.8651 0.6513 -1.89149 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 6 0 0.307570 -0.249007 0.518843 2 8 0 0.351526 -0.511570 1.705950 3 6 0 1.555277 -0.056003 -0.318333 4 1 0 1.601562 0.968901 -0.702447 5 1 0 2.437001 -0.269222 0.289317 6 1 0 1.531651 -0.705810 -1.200887 7 6 0 -1.046973 -0.148519 -0.192397 8 1 0 -1.246639 -1.151109 -0.598094 9 1 0 -1.805420 0.035029 0.584387 10 7 0 -1.038172 0.791019 -1.315386 11 1 0 -1.093300 1.747504 -0.969360 12 1 0 -1.865102 0.651302 -1.891493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216591 0.000000 3 C 1.514888 2.398808 0.000000 4 H 2.156215 3.091078 1.095497 0.000000 5 H 2.141861 2.532744 1.091852 1.792904 0.000000 6 H 2.159749 3.143267 1.096225 1.748711 1.797492 7 C 1.533215 2.385650 2.606937 2.919506 3.519189 8 H 2.115869 2.876067 3.021300 3.552123 3.890299 9 H 2.133003 2.491804 3.481016 3.759732 4.263540 10 N 2.501414 3.571620 2.904743 2.715793 3.971903 11 H 2.857139 3.787904 3.269775 2.817755 4.256111 12 H 3.367608 4.382614 3.830679 3.678649 4.910335 6 7 8 9 10 6 H 0.000000 7 C 2.824346 0.000000 8 H 2.877594 1.099838 0.000000 9 H 3.856435 1.101057 1.765622 0.000000 10 N 2.976172 1.464210 2.080824 2.183879 0.000000 11 H 3.600379 2.049566 2.926313 2.419466 1.018645 12 H 3.722449 2.048408 2.303055 2.552125 1.017465 11 12 11 H 0.000000 12 H 1.627166 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 6 0 -0.628948 -0.172973 0.017532 2 8 0 -1.518090 -0.977665 -0.187385 3 6 0 -0.880839 1.319563 0.078954 4 1 0 -0.343729 1.830092 -0.727884 5 1 0 -1.952613 1.510777 -0.003980 6 1 0 -0.487758 1.738738 1.012489 7 6 0 0.801657 -0.662405 0.271647 8 1 0 0.894484 -0.760659 1.363148 9 1 0 0.872499 -1.679329 -0.144495 10 7 0 1.822110 0.287018 -0.176888 11 1 0 1.929705 0.230309 -1.188246 12 1 0 2.726146 0.037154 0.217472 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2267260 3.9069675 2.8548222 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.188538749459 -0.326871528866 0.033130019075 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 C1 Shell 2 SP 3 bf 2 - 5 -1.188538749459 -0.326871528866 0.033130019075 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 C1 Shell 3 SP 1 bf 6 - 9 -1.188538749459 -0.326871528866 0.033130019075 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.188538749459 -0.326871528866 0.033130019075 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -2.868775148664 -1.847518773918 -0.354106312902 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 O2 Shell 6 SP 3 bf 17 - 20 -2.868775148664 -1.847518773918 -0.354106312902 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 O2 Shell 7 SP 1 bf 21 - 24 -2.868775148664 -1.847518773918 -0.354106312902 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -2.868775148664 -1.847518773918 -0.354106312902 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.664544190722 2.493612809120 0.149200627210 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.664544190722 2.493612809120 0.149200627210 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.664544190722 2.493612809120 0.149200627210 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.664544190722 2.493612809120 0.149200627210 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.649553543071 3.458372913700 -1.375501238181 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.649553543071 3.458372913700 -1.375501238181 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.689903775865 2.854955343001 -0.007522027322 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.689903775865 2.854955343001 -0.007522027322 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.921729358255 3.285739409357 1.913327817067 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.921729358255 3.285739409357 1.913327817067 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 1.514911794560 -1.251763986458 0.513338794436 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 C7 Shell 20 SP 3 bf 53 - 56 1.514911794560 -1.251763986458 0.513338794436 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 C7 Shell 21 SP 1 bf 57 - 60 1.514911794560 -1.251763986458 0.513338794436 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 1.514911794560 -1.251763986458 0.513338794436 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.690330485002 -1.437437869233 2.575976045132 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.690330485002 -1.437437869233 2.575976045132 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 1.648783354509 -3.173471160458 -0.273055575994 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 1.648783354509 -3.173471160458 -0.273055575994 0.1612777588D+00 0.1000000000D+01 Atom N10 Shell 27 S 6 bf 71 - 71 3.443288110215 0.542385327823 -0.334270540587 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 N10 Shell 28 SP 3 bf 72 - 75 3.443288110215 0.542385327823 -0.334270540587 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 N10 Shell 29 SP 1 bf 76 - 79 3.443288110215 0.542385327823 -0.334270540587 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N10 Shell 30 D 1 bf 80 - 85 3.443288110215 0.542385327823 -0.334270540587 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 3.646614614357 0.435220457835 -2.245459269080 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 3.646614614357 0.435220457835 -2.245459269080 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 5.151669514854 0.070210039602 0.410961891381 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 5.151669514854 0.070210039602 0.410961891381 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 176.3672352112 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) = -248.493999237 A.U. after 14 cycles Convg = 0.3146D-08 -V/T = 2.0093 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. 13 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.21D-15 Conv= 1.00D-12. Inverted reduced A of dimension 196 with in-core refinement. Isotropic polarizability for W= 0.000000 40.47 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 -- -19.13275 -14.32891 -10.27069 -10.21914 -10.18078 Alpha occ. eigenvalues -- -1.03278 -0.89271 -0.74209 -0.68540 -0.53255 Alpha occ. eigenvalues -- -0.49803 -0.46783 -0.44948 -0.43189 -0.40558 Alpha occ. eigenvalues -- -0.39342 -0.37651 -0.34054 -0.25768 -0.23571 Alpha virt. eigenvalues -- -0.01111 0.07199 0.12405 0.13194 0.14711 Alpha virt. eigenvalues -- 0.15778 0.17498 0.19818 0.21298 0.24278 Alpha virt. eigenvalues -- 0.30046 0.34011 0.52768 0.53773 0.56807 Alpha virt. eigenvalues -- 0.58470 0.60464 0.63757 0.68505 0.70267 Alpha virt. eigenvalues -- 0.72217 0.74077 0.78860 0.80918 0.86902 Alpha virt. eigenvalues -- 0.87514 0.88868 0.89984 0.91373 0.92874 Alpha virt. eigenvalues -- 0.94091 0.97405 1.03629 1.06887 1.10786 Alpha virt. eigenvalues -- 1.17111 1.32416 1.41308 1.43346 1.48487 Alpha virt. eigenvalues -- 1.54259 1.66865 1.75776 1.78221 1.80539 Alpha virt. eigenvalues -- 1.82578 1.91674 1.92644 1.99850 2.01340 Alpha virt. eigenvalues -- 2.04646 2.12206 2.18962 2.20272 2.28403 Alpha virt. eigenvalues -- 2.37146 2.42646 2.45416 2.48885 2.60560 Alpha virt. eigenvalues -- 2.63330 2.74717 2.97137 3.00728 3.77976 Alpha virt. eigenvalues -- 3.96898 4.13487 4.30355 4.50973 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.13275 -14.32891 -10.27069 -10.21914 -10.18078 1 1 C 1S -0.00002 -0.00001 0.99294 -0.00218 -0.00144 2 2S 0.00038 0.00002 0.04886 -0.00043 -0.00029 3 2PX 0.00002 -0.00001 -0.00063 -0.00009 0.00012 4 2PY 0.00000 0.00001 -0.00054 0.00010 -0.00018 5 2PZ 0.00001 0.00000 -0.00013 0.00000 0.00000 6 3S -0.00285 0.00032 -0.01017 0.00474 0.00421 7 3PX 0.00301 0.00004 -0.00364 0.00385 -0.00123 8 3PY 0.00307 0.00022 -0.00405 -0.00161 0.00349 9 3PZ 0.00077 0.00012 -0.00102 0.00058 -0.00002 10 4XX -0.00053 -0.00007 -0.00871 -0.00034 -0.00014 11 4YY -0.00044 0.00000 -0.00877 -0.00016 -0.00045 12 4ZZ -0.00009 -0.00001 -0.00941 -0.00016 -0.00014 13 4XY -0.00051 -0.00002 0.00065 0.00007 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3S 0.57482 58 3PX 0.23484 59 3PY 0.27003 60 3PZ 0.33898 61 4XX 0.00055 62 4YY 0.00804 63 4ZZ 0.00818 64 4XY 0.01138 65 4XZ 0.00512 66 4YZ 0.00551 67 8 H 1S 0.52647 68 2S 0.30492 69 9 H 1S 0.52879 70 2S 0.31936 71 10 N 1S 1.99179 72 2S 0.78381 73 2PX 0.76609 74 2PY 0.94981 75 2PZ 0.78260 76 3S 0.89786 77 3PX 0.40440 78 3PY 0.69194 79 3PZ 0.42758 80 4XX 0.01198 81 4YY -0.02030 82 4ZZ 0.01728 83 4XY 0.00805 84 4XZ 0.00357 85 4YZ 0.00325 86 11 H 1S 0.51147 87 2S 0.18450 88 12 H 1S 0.51088 89 2S 0.18121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.514338 0.592558 0.321833 -0.015288 -0.022636 -0.021308 2 O 0.592558 7.991221 -0.082228 0.001282 0.004622 0.001727 3 C 0.321833 -0.082228 5.334003 0.351101 0.347040 0.352263 4 H -0.015288 0.001282 0.351101 0.530415 -0.023075 -0.024939 5 H -0.022636 0.004622 0.347040 -0.023075 0.542623 -0.024097 6 H -0.021308 0.001727 0.352263 -0.024939 -0.024097 0.541478 7 C 0.296345 -0.081432 -0.137884 -0.000291 0.006653 0.005471 8 H -0.019541 0.000591 0.001514 0.000009 -0.000222 0.000422 9 H -0.044726 0.007461 0.007715 -0.000143 -0.000093 -0.000005 10 N -0.049445 0.001937 0.011078 0.004689 0.000363 -0.000613 11 H 0.000192 0.000161 -0.000293 0.000234 -0.000064 0.000027 12 H 0.004309 -0.000092 -0.000266 0.000059 0.000002 -0.000045 7 8 9 10 11 12 1 C 0.296345 -0.019541 -0.044726 -0.049445 0.000192 0.004309 2 O -0.081432 0.000591 0.007461 0.001937 0.000161 -0.000092 3 C -0.137884 0.001514 0.007715 0.011078 -0.000293 -0.000266 4 H -0.000291 0.000009 -0.000143 0.004689 0.000234 0.000059 5 H 0.006653 -0.000222 -0.000093 0.000363 -0.000064 0.000002 6 H 0.005471 0.000422 -0.000005 -0.000613 0.000027 -0.000045 7 C 5.225535 0.354326 0.352822 0.272389 -0.040882 -0.026244 8 H 0.354326 0.563089 -0.031889 -0.035379 0.006074 -0.007602 9 H 0.352822 -0.031889 0.604514 -0.040239 -0.005595 -0.001665 10 N 0.272389 -0.035379 -0.040239 6.929990 0.314571 0.310389 11 H -0.040882 0.006074 -0.005595 0.314571 0.455134 -0.033593 12 H -0.026244 -0.007602 -0.001665 0.310389 -0.033593 0.446839 Mulliken atomic charges: 1 1 C 0.443371 2 O -0.437808 3 C -0.505873 4 H 0.175949 5 H 0.168884 6 H 0.169619 7 C -0.226807 8 H 0.168608 9 H 0.151844 10 N -0.719729 11 H 0.304034 12 H 0.307909 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.443371 2 O -0.437808 3 C 0.008578 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.093645 8 H 0.000000 9 H 0.000000 10 N -0.107786 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.745797 2 O -0.646098 3 C -0.111245 4 H 0.028848 5 H 0.000793 6 H 0.021915 7 C 0.221480 8 H -0.018589 9 H -0.077783 10 N -0.414200 11 H 0.126702 12 H 0.122380 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.745797 2 O -0.646098 3 C -0.059688 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.125108 8 H 0.000000 9 H 0.000000 10 N -0.165119 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 457.1063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8110 Y= 0.6794 Z= 0.0685 Tot= 2.8927 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5109 YY= -33.1160 ZZ= -28.0607 XY= -5.3563 XZ= -1.4389 YZ= -0.8829 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0517 YY= -2.5534 ZZ= 2.5018 XY= -5.3563 XZ= -1.4389 YZ= -0.8829 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.7032 YYY= -2.2390 ZZZ= -2.1395 XYY= 0.0209 XXY= 0.8242 XXZ= -0.5632 XZZ= 3.0643 YZZ= -0.5723 YYZ= -0.1675 XYZ= -0.1108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -293.3704 YYYY= -189.2659 ZZZZ= -46.9742 XXXY= -8.9853 XXXZ= -2.3748 YYYX= -0.4268 YYYZ= 0.1238 ZZZX= -3.2027 ZZZY= -0.4537 XXYY= -94.8619 XXZZ= -58.2120 YYZZ= -37.9515 XXYZ= -2.4853 YYXZ= -1.0380 ZZXY= 2.5272 N-N= 1.763672352112D+02 E-N=-9.321806174429D+02 KE= 2.461945467322D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.13275 29.02743 2 (A)--O -14.32891 21.95942 3 (A)--O -10.27069 15.88569 4 (A)--O -10.21914 15.88497 5 (A)--O -10.18078 15.88066 6 (A)--O -1.03278 2.64259 7 (A)--O -0.89271 1.77086 8 (A)--O -0.74209 1.54525 9 (A)--O -0.68540 1.47235 10 (A)--O -0.53255 1.48851 11 (A)--O -0.49803 1.36213 12 (A)--O -0.46783 1.50432 13 (A)--O -0.44948 1.33950 14 (A)--O -0.43189 1.22371 15 (A)--O -0.40558 1.79534 16 (A)--O -0.39342 1.21590 17 (A)--O -0.37651 1.36432 18 (A)--O -0.34054 1.77795 19 (A)--O -0.25768 1.82934 20 (A)--O -0.23571 2.12703 21 (A)--V -0.01111 1.84672 22 (A)--V 0.07199 1.06347 23 (A)--V 0.12405 1.06935 24 (A)--V 0.13194 1.03265 25 (A)--V 0.14711 1.00344 26 (A)--V 0.15778 1.01280 27 (A)--V 0.17498 1.04572 28 (A)--V 0.19818 1.18120 29 (A)--V 0.21298 1.66165 30 (A)--V 0.24278 2.13779 31 (A)--V 0.30046 1.72850 32 (A)--V 0.34011 1.68258 33 (A)--V 0.52768 2.05777 34 (A)--V 0.53773 1.90452 35 (A)--V 0.56807 2.04573 36 (A)--V 0.58470 2.31507 37 (A)--V 0.60464 1.92171 38 (A)--V 0.63757 2.10873 39 (A)--V 0.68505 2.40715 40 (A)--V 0.70267 2.92877 41 (A)--V 0.72217 2.46088 42 (A)--V 0.74077 2.38919 43 (A)--V 0.78860 2.53137 44 (A)--V 0.80918 2.64314 45 (A)--V 0.86902 2.52917 46 (A)--V 0.87514 2.62651 47 (A)--V 0.88868 2.66286 48 (A)--V 0.89984 2.75600 49 (A)--V 0.91373 2.61987 50 (A)--V 0.92874 2.66633 51 (A)--V 0.94091 2.72058 52 (A)--V 0.97405 2.63880 53 (A)--V 1.03629 3.19198 54 (A)--V 1.06887 2.32139 55 (A)--V 1.10786 3.10008 56 (A)--V 1.17111 2.23704 57 (A)--V 1.32416 2.43864 58 (A)--V 1.41308 2.54649 59 (A)--V 1.43346 2.59834 60 (A)--V 1.48487 2.54448 61 (A)--V 1.54259 2.88535 62 (A)--V 1.66865 2.95283 63 (A)--V 1.75776 3.03282 64 (A)--V 1.78221 3.09247 65 (A)--V 1.80539 3.00722 66 (A)--V 1.82578 2.99702 67 (A)--V 1.91674 3.12864 68 (A)--V 1.92644 3.16704 69 (A)--V 1.99850 3.52320 70 (A)--V 2.01340 3.34858 71 (A)--V 2.04646 3.42437 72 (A)--V 2.12206 3.43234 73 (A)--V 2.18962 3.56434 74 (A)--V 2.20272 3.52477 75 (A)--V 2.28403 3.64389 76 (A)--V 2.37146 3.75956 77 (A)--V 2.42646 3.82863 78 (A)--V 2.45416 3.84840 79 (A)--V 2.48885 4.19871 80 (A)--V 2.60560 3.91698 81 (A)--V 2.63330 4.25095 82 (A)--V 2.74717 4.52769 83 (A)--V 2.97137 5.10614 84 (A)--V 3.00728 4.52464 85 (A)--V 3.77976 9.87185 86 (A)--V 3.96898 10.42940 87 (A)--V 4.13487 10.44709 88 (A)--V 4.30355 10.31818 89 (A)--V 4.50973 10.47575 Total kinetic energy from orbitals= 2.461945467322D+02 Exact polarizability: 46.329 1.804 41.753 1.350 -0.082 33.343 Approx polarizability: 61.915 9.525 57.911 3.581 1.089 47.649 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000706 0.000002172 -0.000005010 2 8 -0.000001031 -0.000000022 0.000002955 3 6 0.000001372 0.000005957 0.000009928 4 1 -0.000000975 0.000006676 0.000006974 5 1 -0.000000603 0.000001546 0.000001924 6 1 0.000001077 0.000011637 -0.000003201 7 6 -0.000000615 -0.000012759 0.000000760 8 1 0.000004610 -0.000003361 -0.000002032 9 1 -0.000001412 -0.000004146 -0.000005087 10 7 0.000000803 -0.000004638 -0.000007234 11 1 -0.000002579 -0.000001326 0.000001141 12 1 -0.000001352 -0.000001735 -0.000001117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012759 RMS 0.000004592 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000001( 1) 0.000002( 13) -0.000005( 25) 2 O -0.000001( 2) 0.000000( 14) 0.000003( 26) 3 C 0.000001( 3) 0.000006( 15) 0.000010( 27) 4 H -0.000001( 4) 0.000007( 16) 0.000007( 28) 5 H -0.000001( 5) 0.000002( 17) 0.000002( 29) 6 H 0.000001( 6) 0.000012( 18) -0.000003( 30) 7 C -0.000001( 7) -0.000013( 19) 0.000001( 31) 8 H 0.000005( 8) -0.000003( 20) -0.000002( 32) 9 H -0.000001( 9) -0.000004( 21) -0.000005( 33) 10 N 0.000001( 10) -0.000005( 22) -0.000007( 34) 11 H -0.000003( 11) -0.000001( 23) 0.000001( 35) 12 H -0.000001( 12) -0.000002( 24) -0.000001( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000012759 RMS 0.000004592 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 176.3672352112 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 176.3672352112 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) = -248.491992066 A.U. after 10 cycles Convg = 0.2410D-08 -V/T = 2.0093 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 40.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13092 -14.33371 -10.26923 -10.22121 -10.17848 Alpha occ. eigenvalues -- -1.03081 -0.89692 -0.74106 -0.68652 -0.53360 Alpha occ. eigenvalues -- -0.49996 -0.47014 -0.44876 -0.43176 -0.40460 Alpha occ. eigenvalues -- -0.39386 -0.37468 -0.33898 -0.26075 -0.23512 Alpha virt. eigenvalues -- -0.01010 0.06698 0.12187 0.12835 0.14541 Alpha virt. eigenvalues -- 0.16021 0.17521 0.19764 0.21236 0.24122 Alpha virt. eigenvalues -- 0.30094 0.34150 0.52751 0.53875 0.56628 Alpha virt. eigenvalues -- 0.58545 0.60374 0.63702 0.68582 0.70242 Alpha virt. eigenvalues -- 0.71917 0.74192 0.78850 0.80748 0.87016 Alpha virt. eigenvalues -- 0.87504 0.88652 0.89725 0.91150 0.92957 Alpha virt. eigenvalues -- 0.93868 0.97533 1.03838 1.06589 1.11074 Alpha virt. eigenvalues -- 1.17063 1.32392 1.41359 1.43305 1.48328 Alpha virt. eigenvalues -- 1.54212 1.66933 1.75800 1.78310 1.80618 Alpha virt. eigenvalues -- 1.82542 1.91801 1.92604 1.99732 2.01433 Alpha virt. eigenvalues -- 2.04430 2.12200 2.19042 2.20164 2.28251 Alpha virt. eigenvalues -- 2.37245 2.42684 2.45014 2.48900 2.60659 Alpha virt. eigenvalues -- 2.63144 2.74719 2.97415 3.00830 3.77510 Alpha virt. eigenvalues -- 3.97134 4.13577 4.30379 4.51009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.512731 0.593892 0.323401 -0.015501 -0.022154 -0.021819 2 O 0.593892 7.982740 -0.081790 0.001274 0.004481 0.001714 3 C 0.323401 -0.081790 5.333101 0.350278 0.349551 0.351802 4 H -0.015501 0.001274 0.350278 0.535539 -0.022666 -0.025704 5 H -0.022154 0.004481 0.349551 -0.022666 0.529517 -0.023523 6 H -0.021819 0.001714 0.351802 -0.025704 -0.023523 0.544976 7 C 0.291532 -0.081609 -0.140003 -0.000256 0.006571 0.005707 8 H -0.019349 0.000544 0.001677 0.000004 -0.000215 0.000418 9 H -0.043528 0.007704 0.007681 -0.000157 -0.000094 -0.000005 10 N -0.047934 0.001921 0.010733 0.004580 0.000342 -0.000694 11 H 0.000233 0.000162 -0.000224 0.000226 -0.000062 0.000026 12 H 0.004319 -0.000094 -0.000280 0.000069 0.000002 -0.000045 7 8 9 10 11 12 1 C 0.291532 -0.019349 -0.043528 -0.047934 0.000233 0.004319 2 O -0.081609 0.000544 0.007704 0.001921 0.000162 -0.000094 3 C -0.140003 0.001677 0.007681 0.010733 -0.000224 -0.000280 4 H -0.000256 0.000004 -0.000157 0.004580 0.000226 0.000069 5 H 0.006571 -0.000215 -0.000094 0.000342 -0.000062 0.000002 6 H 0.005707 0.000418 -0.000005 -0.000694 0.000026 -0.000045 7 C 5.238234 0.354265 0.351997 0.269278 -0.040853 -0.026673 8 H 0.354265 0.564283 -0.031940 -0.035621 0.006106 -0.007663 9 H 0.351997 -0.031940 0.605503 -0.040438 -0.005583 -0.001795 10 N 0.269278 -0.035621 -0.040438 6.933977 0.314067 0.308422 11 H -0.040853 0.006106 -0.005583 0.314067 0.457619 -0.034135 12 H -0.026673 -0.007663 -0.001795 0.308422 -0.034135 0.456639 Mulliken atomic charges: 1 1 C 0.444179 2 O -0.430940 3 C -0.505927 4 H 0.172313 5 H 0.178250 6 H 0.167147 7 C -0.228190 8 H 0.167494 9 H 0.150653 10 N -0.718631 11 H 0.302419 12 H 0.301234 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.444179 2 O -0.430940 3 C 0.011783 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.089956 8 H 0.000000 9 H 0.000000 10 N -0.114978 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.743212 2 O -0.636796 3 C -0.110955 4 H 0.025889 5 H 0.008413 6 H 0.019940 7 C 0.221589 8 H -0.020070 9 H -0.078409 10 N -0.410332 11 H 0.124259 12 H 0.113258 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.743212 2 O -0.636796 3 C -0.056713 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.123111 8 H 0.000000 9 H 0.000000 10 N -0.172814 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 457.1462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5884 Y= 0.6707 Z= 0.0620 Tot= 2.6746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5531 YY= -33.0941 ZZ= -28.0941 XY= -5.3763 XZ= -1.4382 YZ= -0.8701 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0273 YY= -2.5137 ZZ= 2.4863 XY= -5.3763 XZ= -1.4382 YZ= -0.8701 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.2475 YYY= -2.2430 ZZZ= -2.1485 XYY= -0.3061 XXY= 0.9292 XXZ= -0.6025 XZZ= 2.9365 YZZ= -0.5970 YYZ= -0.1703 XYZ= -0.1018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -294.5751 YYYY= -189.2328 ZZZZ= -47.1029 XXXY= -9.2775 XXXZ= -2.3912 YYYX= -0.5861 YYYZ= 0.1508 ZZZX= -3.1884 ZZZY= -0.4313 XXYY= -94.5335 XXZZ= -58.3088 YYZZ= -38.0088 XXYZ= -2.4276 YYXZ= -1.0305 ZZXY= 2.5323 N-N= 1.763672352112D+02 E-N=-9.321643657593D+02 KE= 2.461951535695D+02 Exact polarizability: 46.335 1.838 41.750 1.361 -0.078 33.399 Approx polarizability: 61.968 9.600 57.930 3.607 1.108 47.723 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001901180 0.000008257 -0.000408060 2 8 0.001583683 0.000369372 0.000192201 3 6 -0.000019004 -0.000090810 0.000042886 4 1 -0.000095287 0.000041811 -0.000144575 5 1 0.000177157 -0.000041867 0.000021869 6 1 -0.000107649 0.000028755 0.000103245 7 6 -0.000333479 -0.000513812 0.000495296 8 1 0.000007012 0.000066315 -0.000027618 9 1 0.000095208 0.000059854 -0.000061589 10 7 0.000806452 0.000295683 -0.000115566 11 1 -0.000250561 0.000036059 -0.000070956 12 1 0.000037649 -0.000259617 -0.000027132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001901180 RMS 0.000474147 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 176.3672352112 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 176.3672352112 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) = -248.496171855 A.U. after 10 cycles Convg = 0.2349D-08 -V/T = 2.0094 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 40.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13461 -14.32414 -10.27216 -10.21708 -10.18310 Alpha occ. eigenvalues -- -1.03478 -0.88855 -0.74323 -0.68421 -0.53183 Alpha occ. eigenvalues -- -0.49600 -0.46578 -0.45018 -0.43210 -0.40646 Alpha occ. eigenvalues -- -0.39282 -0.37822 -0.34203 -0.25521 -0.23572 Alpha virt. eigenvalues -- -0.01220 0.07673 0.12553 0.13537 0.14905 Alpha virt. eigenvalues -- 0.15499 0.17545 0.19907 0.21354 0.24443 Alpha virt. eigenvalues -- 0.30005 0.33874 0.52776 0.53661 0.56975 Alpha virt. eigenvalues -- 0.58395 0.60553 0.63815 0.68426 0.70264 Alpha virt. eigenvalues -- 0.72546 0.73963 0.78867 0.81091 0.86778 Alpha virt. eigenvalues -- 0.87437 0.89088 0.90228 0.91638 0.92720 Alpha virt. eigenvalues -- 0.94440 0.97293 1.03415 1.07192 1.10501 Alpha virt. eigenvalues -- 1.17159 1.32439 1.41247 1.43384 1.48657 Alpha virt. eigenvalues -- 1.54299 1.66800 1.75748 1.78117 1.80456 Alpha virt. eigenvalues -- 1.82625 1.91516 1.92723 1.99961 2.01247 Alpha virt. eigenvalues -- 2.04862 2.12209 2.18862 2.20399 2.28553 Alpha virt. eigenvalues -- 2.37048 2.42609 2.45813 2.48874 2.60445 Alpha virt. eigenvalues -- 2.63531 2.74717 2.96859 3.00627 3.78440 Alpha virt. eigenvalues -- 3.96660 4.13394 4.30330 4.50939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.516456 0.591138 0.320213 -0.015084 -0.023124 -0.020805 2 O 0.591138 7.999760 -0.082677 0.001289 0.004766 0.001740 3 C 0.320213 -0.082677 5.335202 0.351892 0.344270 0.352720 4 H -0.015084 0.001289 0.351892 0.525328 -0.023482 -0.024182 5 H -0.023124 0.004766 0.344270 -0.023482 0.556072 -0.024672 6 H -0.020805 0.001740 0.352720 -0.024182 -0.024672 0.537987 7 C 0.300790 -0.081249 -0.135778 -0.000326 0.006735 0.005240 8 H -0.019721 0.000636 0.001351 0.000014 -0.000228 0.000427 9 H -0.045902 0.007219 0.007752 -0.000130 -0.000092 -0.000005 10 N -0.050952 0.001954 0.011434 0.004804 0.000385 -0.000531 11 H 0.000153 0.000161 -0.000361 0.000243 -0.000065 0.000027 12 H 0.004293 -0.000090 -0.000253 0.000049 0.000002 -0.000045 7 8 9 10 11 12 1 C 0.300790 -0.019721 -0.045902 -0.050952 0.000153 0.004293 2 O -0.081249 0.000636 0.007219 0.001954 0.000161 -0.000090 3 C -0.135778 0.001351 0.007752 0.011434 -0.000361 -0.000253 4 H -0.000326 0.000014 -0.000130 0.004804 0.000243 0.000049 5 H 0.006735 -0.000228 -0.000092 0.000385 -0.000065 0.000002 6 H 0.005240 0.000427 -0.000005 -0.000531 0.000027 -0.000045 7 C 5.213472 0.354360 0.353586 0.275360 -0.040908 -0.025817 8 H 0.354360 0.561895 -0.031841 -0.035140 0.006042 -0.007541 9 H 0.353586 -0.031841 0.603547 -0.040030 -0.005607 -0.001540 10 N 0.275360 -0.035140 -0.040030 6.926241 0.315050 0.312170 11 H -0.040908 0.006042 -0.005607 0.315050 0.452656 -0.033050 12 H -0.025817 -0.007541 -0.001540 0.312170 -0.033050 0.437310 Mulliken atomic charges: 1 1 C 0.442545 2 O -0.444648 3 C -0.505765 4 H 0.179583 5 H 0.159433 6 H 0.172100 7 C -0.225465 8 H 0.169746 9 H 0.153045 10 N -0.720745 11 H 0.305660 12 H 0.314512 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.442545 2 O -0.444648 3 C 0.005351 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.097326 8 H 0.000000 9 H 0.000000 10 N -0.100573 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.748353 2 O -0.655346 3 C -0.111526 4 H 0.031813 5 H -0.006887 6 H 0.023953 7 C 0.221234 8 H -0.017066 9 H -0.077113 10 N -0.417850 11 H 0.129143 12 H 0.131292 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.748353 2 O -0.655346 3 C -0.062647 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.127055 8 H 0.000000 9 H 0.000000 10 N -0.157415 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 457.0690 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0335 Y= 0.6880 Z= 0.0750 Tot= 3.1115 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4717 YY= -33.1382 ZZ= -28.0276 XY= -5.3353 XZ= -1.4399 YZ= -0.8958 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0741 YY= -2.5924 ZZ= 2.5182 XY= -5.3353 XZ= -1.4399 YZ= -0.8958 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.1551 YYY= -2.2361 ZZZ= -2.1303 XYY= 0.3491 XXY= 0.7174 XXZ= -0.5250 XZZ= 3.1920 YZZ= -0.5478 YYZ= -0.1646 XYZ= -0.1199 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -292.2110 YYYY= -189.3027 ZZZZ= -46.8459 XXXY= -8.6845 XXXZ= -2.3623 YYYX= -0.2640 YYYZ= 0.0972 ZZZX= -3.2174 ZZZY= -0.4762 XXYY= -95.1960 XXZZ= -58.1174 YYZZ= -37.8947 XXYZ= -2.5429 YYXZ= -1.0456 ZZXY= 2.5223 N-N= 1.763672352112D+02 E-N=-9.321965877750D+02 KE= 2.461939561607D+02 Exact polarizability: 46.336 1.766 41.758 1.339 -0.086 33.285 Approx polarizability: 61.887 9.447 57.896 3.557 1.070 47.577 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001906297 0.000004177 0.000409149 2 8 -0.001613710 -0.000382853 -0.000197264 3 6 0.000026133 0.000081020 -0.000058578 4 1 0.000097106 -0.000048150 0.000123898 5 1 -0.000207962 0.000042739 -0.000027319 6 1 0.000120548 -0.000017195 -0.000120499 7 6 0.000332380 0.000499154 -0.000474053 8 1 -0.000010958 -0.000056195 0.000039431 9 1 -0.000089183 -0.000060271 0.000071817 10 7 -0.000819041 -0.000270906 0.000125405 11 1 0.000256243 -0.000043591 0.000068881 12 1 0.000002146 0.000252070 0.000039131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906297 RMS 0.000477469 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 176.3672352112 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 176.3672352112 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) = -248.493568590 A.U. after 10 cycles Convg = 0.2146D-08 -V/T = 2.0093 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 40.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13222 -14.32896 -10.27044 -10.21760 -10.18416 Alpha occ. eigenvalues -- -1.03211 -0.89237 -0.74396 -0.68526 -0.53268 Alpha occ. eigenvalues -- -0.49817 -0.46712 -0.45021 -0.43328 -0.40584 Alpha occ. eigenvalues -- -0.39391 -0.37813 -0.34031 -0.25767 -0.23540 Alpha virt. eigenvalues -- -0.01089 0.07195 0.12283 0.13094 0.14827 Alpha virt. eigenvalues -- 0.15498 0.17224 0.19794 0.21240 0.24288 Alpha virt. eigenvalues -- 0.29956 0.34051 0.52643 0.53656 0.56917 Alpha virt. eigenvalues -- 0.58288 0.60371 0.63696 0.68494 0.70296 Alpha virt. eigenvalues -- 0.72174 0.74034 0.78690 0.81059 0.86650 Alpha virt. eigenvalues -- 0.87588 0.88834 0.89991 0.91480 0.92612 Alpha virt. eigenvalues -- 0.94120 0.97091 1.03748 1.06914 1.10950 Alpha virt. eigenvalues -- 1.17052 1.32325 1.41256 1.43339 1.48502 Alpha virt. eigenvalues -- 1.54305 1.66864 1.75790 1.78262 1.80543 Alpha virt. eigenvalues -- 1.82568 1.91627 1.92671 1.99873 2.01324 Alpha virt. eigenvalues -- 2.04687 2.12109 2.18784 2.20192 2.28403 Alpha virt. eigenvalues -- 2.37027 2.42564 2.45413 2.48865 2.60617 Alpha virt. eigenvalues -- 2.63358 2.74723 2.97269 3.00760 3.77955 Alpha virt. eigenvalues -- 3.96989 4.13423 4.30251 4.50983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.514140 0.594266 0.315370 -0.015189 -0.022055 -0.020974 2 O 0.594266 7.983557 -0.082554 0.001266 0.004928 0.001703 3 C 0.315370 -0.082554 5.345828 0.350085 0.345568 0.351113 4 H -0.015189 0.001266 0.350085 0.537074 -0.023462 -0.025654 5 H -0.022055 0.004928 0.345568 -0.023462 0.546489 -0.024363 6 H -0.020974 0.001703 0.351113 -0.025654 -0.024363 0.547240 7 C 0.298587 -0.081141 -0.139661 -0.000062 0.006640 0.005656 8 H -0.019851 0.000542 0.001610 0.000007 -0.000224 0.000443 9 H -0.043911 0.007118 0.007683 -0.000138 -0.000091 -0.000006 10 N -0.049276 0.001941 0.011415 0.004753 0.000374 -0.000556 11 H 0.000184 0.000160 -0.000304 0.000237 -0.000064 0.000028 12 H 0.004271 -0.000091 -0.000292 0.000055 0.000002 -0.000042 7 8 9 10 11 12 1 C 0.298587 -0.019851 -0.043911 -0.049276 0.000184 0.004271 2 O -0.081141 0.000542 0.007118 0.001941 0.000160 -0.000091 3 C -0.139661 0.001610 0.007683 0.011415 -0.000304 -0.000292 4 H -0.000062 0.000007 -0.000138 0.004753 0.000237 0.000055 5 H 0.006640 -0.000224 -0.000091 0.000374 -0.000064 0.000002 6 H 0.005656 0.000443 -0.000006 -0.000556 0.000028 -0.000042 7 C 5.223827 0.354891 0.356215 0.269961 -0.040814 -0.026336 8 H 0.354891 0.560495 -0.030829 -0.035671 0.006039 -0.007571 9 H 0.356215 -0.030829 0.589995 -0.039904 -0.005436 -0.001598 10 N 0.269961 -0.035671 -0.039904 6.937285 0.314373 0.310810 11 H -0.040814 0.006039 -0.005436 0.314373 0.455351 -0.033588 12 H -0.026336 -0.007571 -0.001598 0.310810 -0.033588 0.445555 Mulliken atomic charges: 1 1 C 0.444440 2 O -0.431694 3 C -0.505861 4 H 0.171029 5 H 0.166260 6 H 0.165412 7 C -0.227764 8 H 0.170120 9 H 0.160902 10 N -0.725504 11 H 0.303833 12 H 0.308826 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.444440 2 O -0.431694 3 C -0.003160 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.103259 8 H 0.000000 9 H 0.000000 10 N -0.112845 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.743077 2 O -0.638087 3 C -0.107544 4 H 0.023893 5 H -0.002061 6 H 0.017313 7 C 0.218323 8 H -0.016885 9 H -0.068992 10 N -0.418249 11 H 0.126081 12 H 0.123133 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.743077 2 O -0.638087 3 C -0.068399 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.132445 8 H 0.000000 9 H 0.000000 10 N -0.169035 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 457.1459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8023 Y= 0.4791 Z= 0.0689 Tot= 2.8438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5111 YY= -33.1526 ZZ= -28.0771 XY= -5.3271 XZ= -1.4149 YZ= -0.8797 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0692 YY= -2.5723 ZZ= 2.5032 XY= -5.3271 XZ= -1.4149 YZ= -0.8797 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.6523 YYY= -3.1109 ZZZ= -2.1304 XYY= 0.1605 XXY= 0.4400 XXZ= -0.5457 XZZ= 3.0711 YZZ= -0.7217 YYZ= -0.1870 XYZ= -0.1082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -293.4990 YYYY= -189.6882 ZZZZ= -47.0130 XXXY= -8.8682 XXXZ= -2.2720 YYYX= -0.2125 YYYZ= 0.1448 ZZZX= -3.1474 ZZZY= -0.4899 XXYY= -94.9179 XXZZ= -58.2149 YYZZ= -38.0561 XXYZ= -2.4610 YYXZ= -0.9991 ZZXY= 2.5369 N-N= 1.763672352112D+02 E-N=-9.321680309888D+02 KE= 2.461932120111D+02 Exact polarizability: 46.366 1.799 41.663 1.354 -0.095 33.364 Approx polarizability: 62.001 9.546 57.783 3.602 1.082 47.678 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046500 -0.002006194 -0.000118789 2 8 0.000361945 0.001443373 0.000137112 3 6 -0.000127285 0.000742091 -0.000055398 4 1 0.000019818 -0.000074499 -0.000110780 5 1 -0.000113214 -0.000058795 0.000008548 6 1 -0.000007850 -0.000076990 0.000116062 7 6 -0.000487079 -0.000525529 0.000075054 8 1 0.000002734 -0.000104945 -0.000042789 9 1 0.000065338 0.000374889 0.000124601 10 7 0.000152101 0.001159101 -0.000010789 11 1 0.000109714 -0.000461451 -0.000005443 12 1 -0.000022721 -0.000411050 -0.000117388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002006194 RMS 0.000510051 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 176.3672352112 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 176.3672352112 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) = -248.494578988 A.U. after 10 cycles Convg = 0.2142D-08 -V/T = 2.0093 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 40.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13330 -14.32888 -10.27094 -10.22069 -10.17742 Alpha occ. eigenvalues -- -1.03347 -0.89307 -0.74032 -0.68548 -0.53248 Alpha occ. eigenvalues -- -0.49792 -0.46857 -0.44888 -0.43069 -0.40529 Alpha occ. eigenvalues -- -0.39285 -0.37471 -0.34070 -0.25771 -0.23602 Alpha virt. eigenvalues -- -0.01136 0.07188 0.12412 0.13350 0.14602 Alpha virt. eigenvalues -- 0.16040 0.17781 0.19892 0.21361 0.24268 Alpha virt. eigenvalues -- 0.30146 0.33969 0.52885 0.53879 0.56694 Alpha virt. eigenvalues -- 0.58636 0.60576 0.63824 0.68518 0.70234 Alpha virt. eigenvalues -- 0.72264 0.74121 0.79025 0.80778 0.86998 Alpha virt. eigenvalues -- 0.87558 0.88922 0.89979 0.91263 0.93117 Alpha virt. eigenvalues -- 0.94085 0.97736 1.03511 1.06859 1.10622 Alpha virt. eigenvalues -- 1.17171 1.32504 1.41353 1.43359 1.48472 Alpha virt. eigenvalues -- 1.54212 1.66864 1.75760 1.78179 1.80534 Alpha virt. eigenvalues -- 1.82587 1.91722 1.92616 1.99827 2.01356 Alpha virt. eigenvalues -- 2.04605 2.12300 2.19127 2.20359 2.28402 Alpha virt. eigenvalues -- 2.37266 2.42728 2.45419 2.48906 2.60502 Alpha virt. eigenvalues -- 2.63303 2.74710 2.97005 3.00696 3.77996 Alpha virt. eigenvalues -- 3.96805 4.13547 4.30460 4.50965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.515083 0.590787 0.327853 -0.015377 -0.023188 -0.021624 2 O 0.590787 7.998935 -0.081909 0.001297 0.004321 0.001751 3 C 0.327853 -0.081909 5.322899 0.352027 0.348436 0.353330 4 H -0.015377 0.001297 0.352027 0.523848 -0.022689 -0.024233 5 H -0.023188 0.004321 0.348436 -0.022689 0.538795 -0.023829 6 H -0.021624 0.001751 0.353330 -0.024233 -0.023829 0.535789 7 C 0.294026 -0.081748 -0.136142 -0.000513 0.006667 0.005291 8 H -0.019233 0.000642 0.001419 0.000010 -0.000219 0.000401 9 H -0.045547 0.007812 0.007745 -0.000148 -0.000095 -0.000004 10 N -0.049614 0.001934 0.010738 0.004627 0.000352 -0.000670 11 H 0.000200 0.000162 -0.000282 0.000232 -0.000063 0.000026 12 H 0.004348 -0.000092 -0.000240 0.000063 0.000002 -0.000047 7 8 9 10 11 12 1 C 0.294026 -0.019233 -0.045547 -0.049614 0.000200 0.004348 2 O -0.081748 0.000642 0.007812 0.001934 0.000162 -0.000092 3 C -0.136142 0.001419 0.007745 0.010738 -0.000282 -0.000240 4 H -0.000513 0.000010 -0.000148 0.004627 0.000232 0.000063 5 H 0.006667 -0.000219 -0.000095 0.000352 -0.000063 0.000002 6 H 0.005291 0.000401 -0.000004 -0.000670 0.000026 -0.000047 7 C 5.227708 0.353763 0.349117 0.274729 -0.040943 -0.026147 8 H 0.353763 0.565684 -0.032965 -0.035086 0.006108 -0.007632 9 H 0.349117 -0.032965 0.619458 -0.040566 -0.005758 -0.001735 10 N 0.274729 -0.035086 -0.040566 6.922765 0.314761 0.309961 11 H -0.040943 0.006108 -0.005758 0.314761 0.454908 -0.033598 12 H -0.026147 -0.007632 -0.001735 0.309961 -0.033598 0.448117 Mulliken atomic charges: 1 1 C 0.442285 2 O -0.443894 3 C -0.505876 4 H 0.180856 5 H 0.171509 6 H 0.173819 7 C -0.225808 8 H 0.167108 9 H 0.142686 10 N -0.713933 11 H 0.304247 12 H 0.307002 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.442285 2 O -0.443894 3 C 0.020308 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.083985 8 H 0.000000 9 H 0.000000 10 N -0.102684 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.748494 2 O -0.654050 3 C -0.115138 4 H 0.033841 5 H 0.003678 6 H 0.026585 7 C 0.224754 8 H -0.020283 9 H -0.086696 10 N -0.410159 11 H 0.127345 12 H 0.121628 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.748494 2 O -0.654050 3 C -0.051033 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.117775 8 H 0.000000 9 H 0.000000 10 N -0.161186 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 457.0681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8197 Y= 0.8802 Z= 0.0682 Tot= 2.9546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5102 YY= -33.0813 ZZ= -28.0447 XY= -5.3847 XZ= -1.4628 YZ= -0.8863 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0352 YY= -2.5359 ZZ= 2.5007 XY= -5.3847 XZ= -1.4628 YZ= -0.8863 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.7555 YYY= -1.3651 ZZZ= -2.1485 XYY= -0.1197 XXY= 1.2089 XXZ= -0.5808 XZZ= 3.0576 YZZ= -0.4229 YYZ= -0.1476 XYZ= -0.1135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -293.2398 YYYY= -188.8632 ZZZZ= -46.9365 XXXY= -9.0997 XXXZ= -2.4779 YYYX= -0.6356 YYYZ= 0.1014 ZZZX= -3.2581 ZZZY= -0.4180 XXYY= -94.8089 XXZZ= -58.2091 YYZZ= -37.8490 XXYZ= -2.5098 YYXZ= -1.0763 ZZXY= 2.5178 N-N= 1.763672352112D+02 E-N=-9.321929761181D+02 KE= 2.461958651588D+02 Exact polarizability: 46.294 1.807 41.852 1.346 -0.068 33.320 Approx polarizability: 61.835 9.504 58.060 3.560 1.098 47.622 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037282 0.002016057 0.000115383 2 8 -0.000371244 -0.001470380 -0.000139952 3 6 0.000108886 -0.000749539 0.000039164 4 1 -0.000016230 0.000080125 0.000086873 5 1 0.000107904 0.000059017 -0.000013753 6 1 0.000022994 0.000099258 -0.000128985 7 6 0.000486318 0.000538346 -0.000046248 8 1 -0.000007521 0.000108129 0.000051431 9 1 -0.000060647 -0.000406426 -0.000118788 10 7 -0.000148941 -0.001138765 0.000025789 11 1 -0.000109229 0.000456185 0.000006753 12 1 0.000024993 0.000407991 0.000122331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002016057 RMS 0.000513105 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 176.3672352112 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 176.3672352112 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) = -248.494007846 A.U. after 9 cycles Convg = 0.3300D-08 -V/T = 2.0093 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 8.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 40.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13281 -14.32840 -10.27080 -10.21983 -10.18105 Alpha occ. eigenvalues -- -1.03280 -0.89242 -0.74230 -0.68574 -0.53279 Alpha occ. eigenvalues -- -0.49788 -0.46781 -0.44980 -0.43181 -0.40575 Alpha occ. eigenvalues -- -0.39379 -0.37674 -0.34072 -0.25749 -0.23569 Alpha virt. eigenvalues -- -0.01133 0.07289 0.12242 0.13166 0.14786 Alpha virt. eigenvalues -- 0.15781 0.17338 0.19890 0.21245 0.24258 Alpha virt. eigenvalues -- 0.30006 0.34015 0.52712 0.53788 0.56748 Alpha virt. eigenvalues -- 0.58445 0.60402 0.63753 0.68508 0.70231 Alpha virt. eigenvalues -- 0.72260 0.74069 0.78836 0.80853 0.86884 Alpha virt. eigenvalues -- 0.87502 0.88854 0.89962 0.91371 0.92920 Alpha virt. eigenvalues -- 0.94097 0.97403 1.03635 1.06905 1.10805 Alpha virt. eigenvalues -- 1.17103 1.32415 1.41272 1.43332 1.48484 Alpha virt. eigenvalues -- 1.54252 1.66857 1.75767 1.78221 1.80525 Alpha virt. eigenvalues -- 1.82585 1.91677 1.92625 1.99833 2.01323 Alpha virt. eigenvalues -- 2.04632 2.12195 2.18934 2.20261 2.28372 Alpha virt. eigenvalues -- 2.37123 2.42628 2.45447 2.48860 2.60556 Alpha virt. eigenvalues -- 2.63328 2.74696 2.97153 3.00715 3.78020 Alpha virt. eigenvalues -- 3.96903 4.13465 4.30311 4.50941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.515079 0.592677 0.321933 -0.015081 -0.022504 -0.021614 2 O 0.592677 7.989326 -0.082091 0.001227 0.004613 0.001781 3 C 0.321933 -0.082091 5.334456 0.352632 0.347078 0.350288 4 H -0.015081 0.001227 0.352632 0.521480 -0.022336 -0.025054 5 H -0.022504 0.004613 0.347078 -0.022336 0.541824 -0.024817 6 H -0.021614 0.001781 0.350288 -0.025054 -0.024817 0.552288 7 C 0.295258 -0.081332 -0.138478 -0.000190 0.006663 0.005470 8 H -0.019937 0.000635 0.001589 0.000007 -0.000227 0.000435 9 H -0.044587 0.007484 0.007655 -0.000139 -0.000092 -0.000005 10 N -0.049782 0.001923 0.011262 0.004648 0.000367 -0.000609 11 H 0.000135 0.000161 -0.000283 0.000228 -0.000062 0.000027 12 H 0.004358 -0.000092 -0.000271 0.000057 0.000002 -0.000046 7 8 9 10 11 12 1 C 0.295258 -0.019937 -0.044587 -0.049782 0.000135 0.004358 2 O -0.081332 0.000635 0.007484 0.001923 0.000161 -0.000092 3 C -0.138478 0.001589 0.007655 0.011262 -0.000283 -0.000271 4 H -0.000190 0.000007 -0.000139 0.004648 0.000228 0.000057 5 H 0.006663 -0.000227 -0.000092 0.000367 -0.000062 0.000002 6 H 0.005470 0.000435 -0.000005 -0.000609 0.000027 -0.000046 7 C 5.226062 0.352119 0.353639 0.273033 -0.040377 -0.026367 8 H 0.352119 0.576053 -0.032463 -0.036042 0.006079 -0.007709 9 H 0.353639 -0.032463 0.600180 -0.039655 -0.005438 -0.001696 10 N 0.273033 -0.036042 -0.039655 6.929753 0.316308 0.309617 11 H -0.040377 0.006079 -0.005438 0.316308 0.446288 -0.033269 12 H -0.026367 -0.007709 -0.001696 0.309617 -0.033269 0.449728 Mulliken atomic charges: 1 1 C 0.444067 2 O -0.436311 3 C -0.505771 4 H 0.182521 5 H 0.169491 6 H 0.161855 7 C -0.225500 8 H 0.159462 9 H 0.155117 10 N -0.720823 11 H 0.310205 12 H 0.305687 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.444067 2 O -0.436311 3 C 0.008096 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.089078 8 H 0.000000 9 H 0.000000 10 N -0.104930 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.744861 2 O -0.643989 3 C -0.110909 4 H 0.033681 5 H 0.001289 6 H 0.016018 7 C 0.224289 8 H -0.026135 9 H -0.076085 10 N -0.416880 11 H 0.133631 12 H 0.120228 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.744861 2 O -0.643989 3 C -0.059920 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.122069 8 H 0.000000 9 H 0.000000 10 N -0.163020 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 457.1120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8044 Y= 0.6798 Z= -0.0917 Tot= 2.8870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4952 YY= -33.1036 ZZ= -28.0965 XY= -5.3338 XZ= -1.4985 YZ= -0.9235 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0699 YY= -2.5385 ZZ= 2.4686 XY= -5.3338 XZ= -1.4985 YZ= -0.9235 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.6362 YYY= -2.2691 ZZZ= -2.5210 XYY= 0.0222 XXY= 0.8389 XXZ= -0.8676 XZZ= 3.0820 YZZ= -0.5491 YYZ= -0.4299 XYZ= -0.0689 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -293.4312 YYYY= -189.1601 ZZZZ= -47.1797 XXXY= -8.9088 XXXZ= -2.7031 YYYX= -0.4065 YYYZ= -0.1384 ZZZX= -3.4344 ZZZY= -0.5267 XXYY= -94.8166 XXZZ= -58.1241 YYZZ= -38.0361 XXYZ= -2.5089 YYXZ= -1.0120 ZZXY= 2.6172 N-N= 1.763672352112D+02 E-N=-9.321763973719D+02 KE= 2.461940843395D+02 Exact polarizability: 46.340 1.808 41.739 1.406 -0.060 33.363 Approx polarizability: 61.937 9.544 57.908 3.652 1.117 47.673 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334749 -0.000128648 -0.000311942 2 8 0.000173493 0.000135239 0.000603853 3 6 -0.000006182 0.000012148 -0.000103887 4 1 -0.000143511 -0.000049501 -0.000005436 5 1 0.000022382 0.000002493 -0.000140591 6 1 0.000134537 0.000051470 0.000077530 7 6 0.000284374 -0.000108765 -0.000389497 8 1 0.000021257 0.000012655 0.000221031 9 1 -0.000039270 0.000071659 -0.000036992 10 7 -0.000145032 0.000027259 0.000403187 11 1 -0.000031931 0.000134816 -0.000018934 12 1 0.000064633 -0.000160825 -0.000298322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603853 RMS 0.000193281 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 176.3672352112 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 176.3672352112 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) = -248.494109695 A.U. after 9 cycles Convg = 0.3609D-08 -V/T = 2.0093 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 40.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13271 -14.32944 -10.27060 -10.21847 -10.18053 Alpha occ. eigenvalues -- -1.03278 -0.89303 -0.74188 -0.68507 -0.53235 Alpha occ. eigenvalues -- -0.49819 -0.46786 -0.44917 -0.43198 -0.40543 Alpha occ. eigenvalues -- -0.39304 -0.37629 -0.34036 -0.25789 -0.23574 Alpha virt. eigenvalues -- -0.01092 0.07088 0.12552 0.13217 0.14636 Alpha virt. eigenvalues -- 0.15788 0.17669 0.19757 0.21353 0.24298 Alpha virt. eigenvalues -- 0.30085 0.34006 0.52823 0.53757 0.56863 Alpha virt. eigenvalues -- 0.58494 0.60528 0.63761 0.68501 0.70302 Alpha virt. eigenvalues -- 0.72172 0.74084 0.78883 0.80980 0.86915 Alpha virt. eigenvalues -- 0.87524 0.88868 0.90009 0.91375 0.92830 Alpha virt. eigenvalues -- 0.94097 0.97410 1.03622 1.06870 1.10766 Alpha virt. eigenvalues -- 1.17118 1.32416 1.41342 1.43361 1.48489 Alpha virt. eigenvalues -- 1.54264 1.66871 1.75785 1.78220 1.80552 Alpha virt. eigenvalues -- 1.82571 1.91671 1.92661 1.99867 2.01357 Alpha virt. eigenvalues -- 2.04659 2.12215 2.18989 2.20281 2.28433 Alpha virt. eigenvalues -- 2.37168 2.42662 2.45384 2.48909 2.60562 Alpha virt. eigenvalues -- 2.63331 2.74737 2.97120 3.00740 3.77931 Alpha virt. eigenvalues -- 3.96892 4.13509 4.30398 4.51005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.513758 0.592353 0.321712 -0.015496 -0.022768 -0.021002 2 O 0.592353 7.993174 -0.082363 0.001337 0.004631 0.001675 3 C 0.321712 -0.082363 5.333752 0.349466 0.347016 0.354088 4 H -0.015496 0.001337 0.349466 0.539482 -0.023824 -0.024816 5 H -0.022768 0.004631 0.347016 -0.023824 0.543409 -0.023385 6 H -0.021002 0.001675 0.354088 -0.024816 -0.023385 0.530859 7 C 0.297390 -0.081526 -0.137287 -0.000394 0.006643 0.005469 8 H -0.019147 0.000550 0.001441 0.000010 -0.000216 0.000410 9 H -0.044866 0.007435 0.007775 -0.000148 -0.000094 -0.000006 10 N -0.049108 0.001952 0.010892 0.004729 0.000359 -0.000617 11 H 0.000251 0.000162 -0.000303 0.000241 -0.000065 0.000027 12 H 0.004261 -0.000092 -0.000262 0.000060 0.000002 -0.000044 7 8 9 10 11 12 1 C 0.297390 -0.019147 -0.044866 -0.049108 0.000251 0.004261 2 O -0.081526 0.000550 0.007435 0.001952 0.000162 -0.000092 3 C -0.137287 0.001441 0.007775 0.010892 -0.000303 -0.000262 4 H -0.000394 0.000010 -0.000148 0.004729 0.000241 0.000060 5 H 0.006643 -0.000216 -0.000094 0.000359 -0.000065 0.000002 6 H 0.005469 0.000410 -0.000006 -0.000617 0.000027 -0.000044 7 C 5.225235 0.356319 0.351995 0.271737 -0.041397 -0.026119 8 H 0.356319 0.550415 -0.031316 -0.034719 0.006068 -0.007496 9 H 0.351995 -0.031316 0.608859 -0.040825 -0.005755 -0.001634 10 N 0.271737 -0.034719 -0.040825 6.930324 0.312704 0.311147 11 H -0.041397 0.006068 -0.005755 0.312704 0.464181 -0.033919 12 H -0.026119 -0.007496 -0.001634 0.311147 -0.033919 0.443960 Mulliken atomic charges: 1 1 C 0.442662 2 O -0.439289 3 C -0.505926 4 H 0.169352 5 H 0.168292 6 H 0.177341 7 C -0.228063 8 H 0.177682 9 H 0.148580 10 N -0.718575 11 H 0.297807 12 H 0.310136 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.442662 2 O -0.439289 3 C 0.009059 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.098199 8 H 0.000000 9 H 0.000000 10 N -0.110632 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.746705 2 O -0.648160 3 C -0.111633 4 H 0.024009 5 H 0.000334 6 H 0.027824 7 C 0.218704 8 H -0.011108 9 H -0.079453 10 N -0.411433 11 H 0.119696 12 H 0.124515 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.746705 2 O -0.648160 3 C -0.059466 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.128143 8 H 0.000000 9 H 0.000000 10 N -0.167222 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 457.1022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8173 Y= 0.6790 Z= 0.2286 Tot= 2.9070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5264 YY= -33.1288 ZZ= -28.0269 XY= -5.3788 XZ= -1.3789 YZ= -0.8421 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0343 YY= -2.5681 ZZ= 2.5338 XY= -5.3788 XZ= -1.3789 YZ= -0.8421 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.7687 YYY= -2.2103 ZZZ= -1.7590 XYY= 0.0191 XXY= 0.8099 XXZ= -0.2579 XZZ= 3.0448 YZZ= -0.5959 YYZ= 0.0942 XYZ= -0.1522 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -293.3105 YYYY= -189.3762 ZZZZ= -46.7789 XXXY= -9.0615 XXXZ= -2.0440 YYYX= -0.4471 YYYZ= 0.3860 ZZZX= -2.9700 ZZZY= -0.3797 XXYY= -94.9071 XXZZ= -58.3038 YYZZ= -37.8703 XXYZ= -2.4612 YYXZ= -1.0638 ZZXY= 2.4378 N-N= 1.763672352112D+02 E-N=-9.321845080979D+02 KE= 2.461949776492D+02 Exact polarizability: 46.317 1.800 41.766 1.293 -0.104 33.323 Approx polarizability: 61.896 9.508 57.915 3.511 1.062 47.631 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342003 0.000136830 0.000314361 2 8 -0.000176431 -0.000140944 -0.000610481 3 6 -0.000014237 -0.000027226 0.000080801 4 1 0.000143529 0.000045990 -0.000025326 5 1 -0.000023593 -0.000004048 0.000135803 6 1 -0.000121241 -0.000036087 -0.000078153 7 6 -0.000293895 0.000101540 0.000391931 8 1 -0.000025759 -0.000007071 -0.000184851 9 1 0.000046128 -0.000070967 0.000046716 10 7 0.000146583 -0.000013003 -0.000369219 11 1 0.000036355 -0.000143094 -0.000006901 12 1 -0.000059442 0.000158080 0.000305321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610481 RMS 0.000191937 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.8769863363D-04 Isotropic polarizability= 40.48 Bohr**3. 1 2 3 1 0.463307D+02 2 0.180330D+01 0.417540D+02 3 0.134970D+01 -0.815664D-01 0.333420D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.9803863350D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 7.9269959250D-04 Max difference in off-diagonal hyperpolarizabilities= 1.6586073336D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.345043D+00 K= 2 block: 1 2 1 0.191521D+02 2 -0.225877D+01 -0.499976D+02 K= 3 block: 1 2 3 1 0.592564D+01 2 0.208544D+01 -0.706233D+01 3 0.299156D+02 0.117677D+02 0.107227D+02 Full mass-weighted force constant matrix: Low frequencies --- -20.8959 -5.6783 -0.0011 0.0008 0.0008 10.1716 Low frequencies --- 67.3795 117.8887 250.5199 Diagonal vibrational polarizability: 18.4654115 8.9124660 53.2458847 Diagonal vibrational hyperpolarizability: 28.1921158 30.8428820 235.8047165 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 -- 67.2674 117.8410 250.5195 Red. masses -- 2.1996 1.1353 1.5662 Frc consts -- 0.0059 0.0093 0.0579 IR Inten -- 8.0163 0.3134 13.4539 Raman Activ -- 0.8760 0.0498 1.0821 Depolar (P) -- 0.7475 0.6779 0.7480 Depolar (U) -- 0.8555 0.8080 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.00 0.00 -0.01 0.02 -0.04 0.03 2 8 -0.06 0.00 0.13 -0.01 -0.01 0.07 0.00 0.00 -0.04 3 6 0.05 -0.01 -0.09 -0.01 0.00 -0.03 0.12 -0.02 -0.03 4 1 -0.16 -0.09 -0.29 0.45 0.10 0.35 0.22 -0.09 -0.01 5 1 0.03 0.01 0.15 0.04 0.03 -0.53 0.15 0.07 -0.12 6 1 0.30 0.08 -0.24 -0.50 -0.13 0.25 0.10 -0.02 -0.02 7 6 0.00 -0.06 -0.17 0.00 -0.01 -0.06 0.00 -0.04 0.07 8 1 -0.03 -0.40 -0.20 0.01 -0.09 -0.06 0.05 -0.02 0.07 9 1 0.02 0.06 -0.47 -0.01 0.02 -0.13 0.05 -0.03 0.06 10 7 0.01 0.08 0.16 0.02 0.01 0.01 -0.12 0.07 0.02 11 1 0.08 0.37 0.15 0.03 0.07 0.01 -0.58 0.45 -0.05 12 1 -0.01 -0.02 0.14 0.01 -0.03 0.01 0.04 -0.19 -0.50 4 5 6 A A A Frequencies -- 279.5780 440.3972 508.5527 Red. masses -- 1.6531 2.1794 4.4528 Frc consts -- 0.0761 0.2490 0.6785 IR Inten -- 41.3923 5.8748 11.1673 Raman Activ -- 1.5196 1.0667 2.5403 Depolar (P) -- 0.7279 0.7132 0.6176 Depolar (U) -- 0.8425 0.8326 0.7636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.07 0.03 0.20 0.04 -0.12 -0.01 2 8 -0.06 -0.01 -0.01 0.07 0.09 -0.06 -0.28 0.23 -0.02 3 6 0.15 -0.03 0.01 -0.07 0.03 -0.04 -0.06 -0.20 -0.02 4 1 0.27 -0.09 0.06 -0.09 -0.12 -0.15 -0.20 -0.08 -0.03 5 1 0.18 0.12 -0.01 -0.10 -0.20 -0.23 -0.11 -0.50 -0.05 6 1 0.18 -0.12 0.04 -0.26 0.38 -0.12 -0.21 -0.08 -0.01 7 6 0.00 -0.02 0.01 0.05 -0.13 0.01 0.20 -0.04 0.06 8 1 0.00 0.04 0.01 0.29 -0.46 -0.04 0.18 0.18 0.08 9 1 0.10 -0.02 0.05 -0.09 -0.01 -0.31 0.40 -0.10 0.24 10 7 -0.11 0.09 -0.05 -0.10 -0.02 -0.03 0.14 0.08 -0.01 11 1 0.29 -0.33 0.02 0.00 -0.13 -0.01 0.05 0.13 -0.02 12 1 -0.18 0.59 0.42 -0.07 0.31 0.11 0.19 0.08 -0.10 7 8 9 A A A Frequencies -- 547.4315 754.4731 838.0884 Red. masses -- 2.7812 3.0775 1.2890 Frc consts -- 0.4911 1.0321 0.5334 IR Inten -- 1.9607 3.5785 50.9079 Raman Activ -- 1.7803 8.5348 0.8548 Depolar (P) -- 0.5271 0.1397 0.7446 Depolar (U) -- 0.6903 0.2451 0.8536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.03 0.22 -0.11 -0.05 -0.06 0.01 -0.03 0.03 2 8 -0.08 -0.08 -0.10 -0.09 -0.11 -0.01 0.00 -0.01 -0.01 3 6 0.02 -0.02 0.02 -0.06 0.27 -0.02 0.00 0.04 0.05 4 1 0.29 -0.52 -0.13 -0.04 0.39 0.07 0.02 -0.18 -0.09 5 1 0.10 0.35 -0.19 -0.04 0.48 0.12 0.01 -0.01 -0.14 6 1 0.12 0.22 -0.14 0.04 0.02 0.05 -0.09 0.35 -0.05 7 6 0.00 0.11 -0.02 0.19 -0.15 0.09 0.01 -0.02 -0.11 8 1 0.22 -0.08 -0.05 0.26 -0.19 0.08 -0.12 0.47 -0.04 9 1 -0.08 0.18 -0.19 0.25 -0.12 0.02 0.07 -0.21 0.36 10 7 0.16 0.04 -0.03 0.04 -0.01 -0.01 -0.02 -0.07 0.01 11 1 0.17 -0.01 -0.03 -0.10 0.13 -0.02 0.09 0.53 0.01 12 1 0.09 -0.23 -0.03 0.18 0.40 -0.09 -0.02 0.22 0.15 10 11 12 A A A Frequencies -- 904.0750 1010.8754 1059.1199 Red. masses -- 1.5150 1.5606 1.5643 Frc consts -- 0.7296 0.9396 1.0339 IR Inten -- 112.0203 2.9972 9.0869 Raman Activ -- 6.3462 3.5403 2.2452 Depolar (P) -- 0.3224 0.7498 0.6439 Depolar (U) -- 0.4875 0.8570 0.7834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.00 0.00 -0.07 0.11 0.01 -0.03 -0.09 2 8 0.02 0.03 0.00 -0.03 -0.04 -0.03 -0.05 -0.04 0.01 3 6 -0.04 -0.10 -0.05 0.11 0.05 -0.08 0.08 0.02 0.08 4 1 0.10 -0.05 0.08 -0.25 0.62 0.05 -0.12 -0.08 -0.13 5 1 0.00 0.16 0.10 0.00 -0.43 0.17 0.03 -0.36 -0.17 6 1 0.18 -0.42 0.01 -0.18 -0.14 0.13 -0.18 0.45 -0.01 7 6 0.03 0.07 0.04 -0.05 0.06 -0.01 0.00 0.12 0.05 8 1 0.17 -0.10 0.01 0.26 0.04 -0.03 -0.24 -0.28 0.03 9 1 -0.26 0.09 -0.10 -0.14 0.05 0.00 -0.01 0.25 -0.27 10 7 0.01 -0.12 -0.01 0.01 -0.02 -0.02 0.02 -0.07 0.00 11 1 -0.08 0.49 -0.02 0.16 0.26 -0.01 -0.26 -0.04 -0.02 12 1 0.12 0.54 0.08 -0.09 -0.08 0.15 0.16 0.38 -0.08 13 14 15 A A A Frequencies -- 1087.8897 1189.3661 1246.3697 Red. masses -- 2.7783 1.3742 2.9735 Frc consts -- 1.9373 1.1453 2.7215 IR Inten -- 12.0276 0.9479 56.3406 Raman Activ -- 7.0292 2.1812 0.6587 Depolar (P) -- 0.5268 0.7335 0.5895 Depolar (U) -- 0.6900 0.8463 0.7417 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.01 0.02 0.01 -0.13 -0.24 0.27 -0.03 2 8 -0.03 0.01 -0.01 -0.01 -0.01 0.02 0.03 -0.05 0.00 3 6 -0.04 0.01 -0.01 0.00 0.00 0.07 0.12 -0.05 0.02 4 1 0.05 0.00 0.03 -0.01 -0.17 -0.06 -0.13 -0.10 -0.16 5 1 0.00 0.21 0.02 0.02 -0.01 -0.15 0.02 -0.65 -0.06 6 1 0.05 -0.05 -0.02 0.01 0.21 -0.04 -0.14 -0.08 0.12 7 6 0.20 0.20 -0.08 -0.02 -0.01 0.09 0.11 -0.07 -0.05 8 1 0.32 0.09 -0.09 0.67 -0.06 0.02 0.34 0.21 -0.04 9 1 0.51 0.24 -0.15 -0.27 0.02 -0.03 0.18 -0.14 0.13 10 7 -0.17 -0.14 0.07 -0.03 0.01 -0.03 -0.03 0.00 0.05 11 1 -0.11 -0.25 0.09 0.31 0.29 -0.01 -0.07 -0.24 0.05 12 1 -0.27 -0.40 0.12 -0.21 -0.30 0.18 0.04 -0.03 -0.11 16 17 18 A A A Frequencies -- 1331.2209 1412.7660 1414.6942 Red. masses -- 1.2214 1.2942 1.4792 Frc consts -- 1.2753 1.5219 1.7442 IR Inten -- 15.5109 16.7248 20.6662 Raman Activ -- 11.2793 3.1590 4.4718 Depolar (P) -- 0.5459 0.7498 0.6977 Depolar (U) -- 0.7063 0.8570 0.8219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 0.02 -0.02 0.01 -0.05 0.05 0.01 2 8 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 -0.02 0.13 0.00 0.03 -0.09 0.00 4 1 0.03 -0.06 -0.02 0.16 -0.44 -0.22 -0.16 0.28 0.10 5 1 -0.02 -0.08 0.01 -0.11 -0.41 0.00 0.09 0.25 0.01 6 1 0.01 -0.07 0.02 0.10 -0.45 0.20 -0.14 0.27 -0.09 7 6 -0.07 -0.02 0.06 0.08 0.01 0.02 0.15 -0.02 0.05 8 1 -0.18 -0.21 0.06 -0.34 -0.05 0.06 -0.59 -0.06 0.11 9 1 0.81 0.13 -0.09 -0.28 0.01 -0.05 -0.29 0.02 -0.12 10 7 0.01 -0.02 -0.07 -0.02 0.01 -0.02 -0.04 0.01 -0.05 11 1 0.18 0.33 -0.06 0.13 0.11 -0.02 0.24 0.20 -0.03 12 1 -0.12 -0.12 0.15 -0.10 -0.14 0.06 -0.18 -0.26 0.12 19 20 21 A A A Frequencies -- 1483.0171 1493.5330 1506.2237 Red. masses -- 1.0543 1.0572 1.0736 Frc consts -- 1.3662 1.3894 1.4351 IR Inten -- 16.1536 7.3216 8.5686 Raman Activ -- 15.7864 21.5449 8.7270 Depolar (P) -- 0.7268 0.7392 0.6160 Depolar (U) -- 0.8418 0.8501 0.7624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 0.01 2 8 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.05 0.00 0.02 0.02 0.00 -0.05 0.00 0.01 0.02 4 1 -0.48 -0.16 -0.43 0.27 -0.25 -0.02 -0.18 0.06 -0.07 5 1 0.12 0.41 -0.10 -0.03 0.07 0.67 0.03 0.04 -0.27 6 1 -0.40 -0.28 0.31 -0.49 0.17 0.10 0.13 -0.13 0.02 7 6 -0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.06 0.03 8 1 0.03 -0.11 -0.02 0.05 0.23 0.03 -0.01 0.64 0.08 9 1 0.02 -0.04 0.10 -0.01 0.09 -0.23 0.02 0.23 -0.61 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 11 1 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 -0.02 0.01 12 1 0.00 0.01 0.00 0.02 0.01 -0.02 0.03 0.04 -0.02 22 23 24 A A A Frequencies -- 1706.1807 1816.7546 3008.9267 Red. masses -- 1.0870 10.5077 1.0620 Frc consts -- 1.8643 20.4339 5.6648 IR Inten -- 27.0810 142.2342 44.5453 Raman Activ -- 10.7344 6.4005 103.2875 Depolar (P) -- 0.6253 0.5053 0.1268 Depolar (U) -- 0.7694 0.6713 0.2251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.53 0.49 0.13 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.35 -0.32 -0.08 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 4 1 0.01 -0.01 0.00 -0.07 -0.13 -0.11 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 0.05 0.27 0.02 0.01 0.00 0.00 6 1 -0.01 0.00 0.00 -0.07 -0.18 0.09 0.00 -0.01 -0.01 7 6 0.01 -0.02 -0.01 -0.04 -0.03 -0.01 -0.01 0.07 -0.01 8 1 0.02 0.04 0.00 -0.04 0.00 0.01 0.04 -0.02 0.46 9 1 -0.04 -0.03 -0.01 0.24 0.01 0.04 0.07 -0.81 -0.36 10 7 0.06 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.70 -0.01 -0.08 0.03 0.02 0.00 0.01 0.00 0.00 12 1 -0.29 -0.09 0.63 -0.01 0.00 -0.01 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 3054.9514 3062.4139 3120.9034 Red. masses -- 1.0985 1.0374 1.0979 Frc consts -- 6.0401 5.7321 6.3006 IR Inten -- 19.3217 3.3786 8.0114 Raman Activ -- 64.1579 113.5480 55.0733 Depolar (P) -- 0.7247 0.0118 0.7404 Depolar (U) -- 0.8404 0.0233 0.8509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.01 0.05 0.01 -0.01 -0.01 0.09 4 1 -0.03 -0.03 0.06 -0.28 -0.26 0.43 0.37 0.35 -0.53 5 1 0.06 -0.01 0.01 0.45 -0.07 0.04 -0.05 0.01 0.01 6 1 -0.04 -0.04 -0.10 -0.24 -0.24 -0.57 -0.25 -0.26 -0.56 7 6 0.00 -0.03 -0.09 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.09 -0.08 0.87 -0.01 0.01 -0.13 0.00 0.00 -0.02 9 1 -0.04 0.41 0.16 0.00 -0.05 -0.02 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3168.5570 3477.0856 3560.8419 Red. masses -- 1.1048 1.0503 1.0927 Frc consts -- 6.5351 7.4816 8.1633 IR Inten -- 13.7920 0.5148 0.2328 Raman Activ -- 68.6335 112.2043 83.7990 Depolar (P) -- 0.6852 0.1134 0.6767 Depolar (U) -- 0.8132 0.2037 0.8072 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.09 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.15 0.15 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.87 -0.15 0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.10 0.11 0.26 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 9 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.04 -0.01 -0.04 0.04 -0.01 0.07 11 1 0.00 0.00 0.00 -0.05 0.02 0.77 0.07 -0.04 -0.62 12 1 0.00 0.00 0.00 -0.55 0.13 -0.28 -0.69 0.19 -0.30 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 7 and mass 14.00307 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 -- 219.37539 461.92890 632.17289 X 0.99625 -0.08632 -0.00642 Y 0.08624 0.99620 -0.01190 Z 0.00742 0.01130 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.39482 0.18750 0.13701 Rotational constants (GHZ): 8.22673 3.90697 2.85482 Zero-point vibrational energy 268680.8 (Joules/Mol) 64.21624 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 96.78 169.55 360.44 402.25 633.63 (Kelvin) 731.69 787.63 1085.52 1205.82 1300.76 1454.42 1523.84 1565.23 1711.23 1793.25 1915.33 2032.65 2035.43 2133.73 2148.86 2167.12 2454.81 2613.90 4329.17 4395.39 4406.13 4490.28 4558.84 5002.74 5123.25 Zero-point correction= 0.102335 (Hartree/Particle) Thermal correction to Energy= 0.108660 Thermal correction to Enthalpy= 0.109604 Thermal correction to Gibbs Free Energy= 0.072515 Sum of electronic and zero-point Energies= -248.391664 Sum of electronic and thermal Energies= -248.385340 Sum of electronic and thermal Enthalpies= -248.384395 Sum of electronic and thermal Free Energies= -248.421484 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 68.185 20.897 78.059 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.782 Rotational 0.889 2.981 25.663 Vibrational 66.407 14.936 13.614 Vibration 1 0.598 1.970 4.232 Vibration 2 0.608 1.935 3.135 Vibration 3 0.663 1.762 1.727 Vibration 4 0.680 1.711 1.536 Vibration 5 0.800 1.382 0.825 Vibration 6 0.864 1.231 0.637 Vibration 7 0.903 1.145 0.550 Q Log10(Q) Ln(Q) Total Bot 0.441930D-33 -33.354647 -76.801912 Total V=0 0.520153D+14 13.716131 31.582559 Vib (Bot) 0.198746D-45 -45.701703 -105.232059 Vib (Bot) 1 0.306713D+01 0.486732 1.120742 Vib (Bot) 2 0.173504D+01 0.239310 0.551031 Vib (Bot) 3 0.778876D+00 -0.108532 -0.249903 Vib (Bot) 4 0.687839D+00 -0.162513 -0.374201 Vib (Bot) 5 0.392410D+00 -0.406259 -0.935447 Vib (Bot) 6 0.320717D+00 -0.493878 -1.137196 Vib (Bot) 7 0.287377D+00 -0.541548 -1.246961 Vib (V=0) 0.233924D+02 1.369075 3.152412 Vib (V=0) 1 0.360762D+01 0.557220 1.283047 Vib (V=0) 2 0.230565D+01 0.362793 0.835362 Vib (V=0) 3 0.142555D+01 0.153983 0.354560 Vib (V=0) 4 0.135037D+01 0.130451 0.300376 Vib (V=0) 5 0.113560D+01 0.055225 0.127160 Vib (V=0) 6 0.109402D+01 0.039025 0.089859 Vib (V=0) 7 0.107670D+01 0.032096 0.073903 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.245420D+08 7.389910 17.015897 Rotational 0.906037D+05 4.957146 11.414250 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000706 0.000002172 -0.000005010 2 8 -0.000001031 -0.000000022 0.000002955 3 6 0.000001372 0.000005957 0.000009928 4 1 -0.000000975 0.000006676 0.000006974 5 1 -0.000000603 0.000001546 0.000001924 6 1 0.000001077 0.000011637 -0.000003201 7 6 -0.000000615 -0.000012759 0.000000760 8 1 0.000004610 -0.000003361 -0.000002032 9 1 -0.000001412 -0.000004146 -0.000005087 10 7 0.000000803 -0.000004638 -0.000007234 11 1 -0.000002579 -0.000001326 0.000001141 12 1 -0.000001352 -0.000001735 -0.000001117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012759 RMS 0.000004592 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000001( 1) 0.000002( 13) -0.000005( 25) 2 O -0.000001( 2) 0.000000( 14) 0.000003( 26) 3 C 0.000001( 3) 0.000006( 15) 0.000010( 27) 4 H -0.000001( 4) 0.000007( 16) 0.000007( 28) 5 H -0.000001( 5) 0.000002( 17) 0.000002( 29) 6 H 0.000001( 6) 0.000012( 18) -0.000003( 30) 7 C -0.000001( 7) -0.000013( 19) 0.000001( 31) 8 H 0.000005( 8) -0.000003( 20) -0.000002( 32) 9 H -0.000001( 9) -0.000004( 21) -0.000005( 33) 10 N 0.000001( 10) -0.000005( 22) -0.000007( 34) 11 H -0.000003( 11) -0.000001( 23) 0.000001( 35) 12 H -0.000001( 12) -0.000002( 24) -0.000001( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000012759 RMS 0.000004592 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 --- 0.00035 0.00097 0.00327 0.00835 0.01945 Eigenvalues --- 0.03168 0.04052 0.04668 0.05439 0.05687 Eigenvalues --- 0.07031 0.09951 0.10532 0.10578 0.13337 Eigenvalues --- 0.14573 0.17537 0.21723 0.27133 0.29179 Eigenvalues --- 0.40017 0.54693 0.64935 0.71343 0.73957 Eigenvalues --- 0.81258 0.84023 0.89423 1.00263 1.66901 Angle between quadratic step and forces= 69.78 degrees. Linear search not attempted -- first point. TrRot= 0.000017 -0.000222 -0.000023 -0.257904 -0.000053 0.258008 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.58122 0.00000 0.00000 -0.00008 -0.00006 0.58116 Y1 -0.47055 0.00000 0.00000 0.00012 -0.00003 -0.47058 Z1 0.98047 -0.00001 0.00000 0.00035 0.00036 0.98083 X2 0.66429 0.00000 0.00000 0.00041 0.00036 0.66465 Y2 -0.96673 0.00000 0.00000 -0.00009 -0.00020 -0.96693 Z2 3.22378 0.00000 0.00000 0.00028 0.00031 3.22409 X3 2.93905 0.00000 0.00000 -0.00039 -0.00033 2.93872 Y3 -0.10583 0.00001 0.00000 0.00095 0.00102 -0.10481 Z3 -0.60156 0.00001 0.00000 0.00006 0.00019 -0.60137 X4 3.02651 0.00000 0.00000 0.00469 0.00459 3.03110 Y4 1.83096 0.00001 0.00000 0.00494 0.00502 1.83597 Z4 -1.32743 0.00001 0.00000 0.01100 0.01111 -1.31632 X5 4.60527 0.00000 0.00000 -0.00060 -0.00056 4.60471 Y5 -0.50876 0.00000 0.00000 -0.00917 -0.00891 -0.51766 Z5 0.54673 0.00000 0.00000 -0.00316 -0.00294 0.54379 X6 2.89440 0.00000 0.00000 -0.00511 -0.00484 2.88956 Y6 -1.33379 0.00001 0.00000 0.01067 0.01072 -1.32307 Z6 -2.26935 0.00000 0.00000 -0.00682 -0.00668 -2.27602 X7 -1.97849 0.00000 0.00000 -0.00030 -0.00024 -1.97873 Y7 -0.28066 -0.00001 0.00000 0.00030 -0.00014 -0.28080 Z7 -0.36358 0.00000 0.00000 0.00090 0.00078 -0.36280 X8 -2.35581 0.00000 0.00000 -0.00182 -0.00151 -2.35732 Y8 -2.17528 0.00000 0.00000 -0.00057 -0.00105 -2.17633 Z8 -1.13023 0.00000 0.00000 0.00377 0.00366 -1.12658 X9 -3.41175 0.00000 0.00000 0.00025 0.00020 -3.41155 Y9 0.06619 0.00000 0.00000 0.00334 0.00278 0.06897 Z9 1.10433 -0.00001 0.00000 0.00072 0.00052 1.10485 X10 -1.96186 0.00000 0.00000 0.00046 0.00044 -1.96142 Y10 1.49481 0.00000 0.00000 -0.00281 -0.00327 1.49154 Z10 -2.48572 -0.00001 0.00000 -0.00167 -0.00181 -2.48753 X11 -2.06604 0.00000 0.00000 0.00223 0.00200 -2.06404 Y11 3.30230 0.00000 0.00000 -0.00175 -0.00221 3.30009 Z11 -1.83182 0.00000 0.00000 -0.00433 -0.00451 -1.83633 X12 -3.52453 0.00000 0.00000 -0.00012 -0.00005 -3.52458 Y12 1.23078 0.00000 0.00000 -0.00308 -0.00372 1.22706 Z12 -3.57440 0.00000 0.00000 -0.00077 -0.00099 -3.57539 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 14:54:26 2010.