Entering Gaussian System, Link 0=g03 Input=a0003.gjf Output=a0003.log Initial command: l1.exe .\gxx.inp a0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3388. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; --------- Maleimide --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.13777 -0.26633 -0.00012 O 2.34903 -0.29708 -0.00008 N 0.33544 0.87804 -0.00001 H 0.69608 1.82208 0.00021 C 0.17304 -1.42074 -0.0001 H 0.51603 -2.4475 -0.00014 C -1.07624 -0.94348 0. C -1.02554 0.56012 0.00001 O -1.94876 1.34481 0.00024 H -2.01646 -1.48002 0.00005 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 1.137770 -0.266326 -0.000123 2 8 0 2.349028 -0.297080 -0.000083 3 7 0 0.335437 0.878038 -0.000013 4 1 0 0.696078 1.822077 0.000211 5 6 0 0.173037 -1.420744 -0.000098 6 1 0 0.516030 -2.447504 -0.000139 7 6 0 -1.076243 -0.943484 -0.000001 8 6 0 -1.025536 0.560115 0.000014 9 8 0 -1.948763 1.344807 0.000235 10 1 0 -2.016459 -1.480023 0.000054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211649 0.000000 3 N 1.397608 2.331405 0.000000 4 H 2.134601 2.687578 1.010580 0.000000 5 C 1.504456 2.448991 2.304511 3.284731 0.000000 6 H 2.268060 2.825633 3.330442 4.273376 1.082535 7 C 2.315252 3.485731 2.304514 3.284730 1.337339 8 C 2.315793 3.481733 1.397613 2.134597 2.315249 9 O 3.481729 4.600739 2.331404 2.687558 3.485729 10 H 3.379678 4.522923 3.330446 4.273374 2.190298 6 7 8 9 10 6 H 0.000000 7 C 2.190299 0.000000 8 C 3.379674 1.504454 0.000000 9 O 4.522923 2.448993 1.211648 0.000000 10 H 2.711001 1.082535 2.268059 2.825641 0.000000 Stoichiometry C4H3NO2 Framework group C1[X(C4H3NO2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.157895 0.157251 -0.000123 2 8 0 2.300371 0.560789 -0.000083 3 7 0 0.000000 0.939930 -0.000013 4 1 0 -0.000010 1.950510 0.000211 5 6 0 0.668669 -1.265439 -0.000098 6 1 0 1.355502 -2.102184 -0.000139 7 6 0 -0.668670 -1.265441 -0.000001 8 6 0 -1.157897 0.157246 0.000014 9 8 0 -2.300369 0.560792 0.000235 10 1 0 -1.355498 -2.102189 0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8158522 2.3408842 1.7424462 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.188105237864 0.297161790071 -0.000233351459 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 2.188105237864 0.297161790071 -0.000233351459 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 2.188105237864 0.297161790071 -0.000233351459 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.188105237864 0.297161790071 -0.000233351459 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 4.347070552526 1.059738453910 -0.000156908465 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 4.347070552526 1.059738453910 -0.000156908465 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 4.347070552526 1.059738453910 -0.000156908465 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 4.347070552526 1.059738453910 -0.000156908465 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 0.000000000000 1.776210869636 -0.000025105736 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N3 Shell 10 SP 3 bf 32 - 35 0.000000000000 1.776210869636 -0.000025105736 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N3 Shell 11 SP 1 bf 36 - 39 0.000000000000 1.776210869636 -0.000025105736 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 0.000000000000 1.776210869636 -0.000025105736 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.000018080742 3.685930432637 0.000398302919 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 -0.000018080742 3.685930432637 0.000398302919 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 1.263602121557 -2.391332644533 -0.000185026267 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 1.263602121557 -2.391332644533 -0.000185026267 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 1.263602121557 -2.391332644533 -0.000185026267 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 1.263602121557 -2.391332644533 -0.000185026267 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 2.561527842249 -3.972551365563 -0.000262586864 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 2.561527842249 -3.972551365563 -0.000262586864 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.263602427140 -2.391337308231 -0.000002151989 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 22 SP 3 bf 66 - 69 -1.263602427140 -2.391337308231 -0.000002151989 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 23 SP 1 bf 70 - 73 -1.263602427140 -2.391337308231 -0.000002151989 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.263602427140 -2.391337308231 -0.000002151989 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 80 - 80 -2.188109090779 0.297151136300 0.000026081276 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 C8 Shell 26 SP 3 bf 81 - 84 -2.188109090779 0.297151136300 0.000026081276 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 C8 Shell 27 SP 1 bf 85 - 88 -2.188109090779 0.297151136300 0.000026081276 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 89 - 94 -2.188109090779 0.297151136300 0.000026081276 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 95 - 95 -4.347066903661 1.059742680573 0.000444918286 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 O9 Shell 30 SP 3 bf 96 - 99 -4.347066903661 1.059742680573 0.000444918286 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 O9 Shell 31 SP 1 bf 100 - 103 -4.347066903661 1.059742680573 0.000444918286 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 104 - 109 -4.347066903661 1.059742680573 0.000444918286 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 110 - 110 -2.561520723075 -3.972562072031 0.000102636160 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 111 - 111 -2.561520723075 -3.972562072031 0.000102636160 0.1612777588D+00 0.1000000000D+01 There are 111 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. 111 basis functions, 208 primitive gaussians, 111 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 272.6684759035 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 111 RedAO= T NBF= 111 NBsUse= 111 1.00D-06 NBFU= 111 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -359.428916964 A.U. after 13 cycles Convg = 0.8833D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 111 NBasis= 111 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 111 NOA= 25 NOB= 25 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 33 IRICut= 33 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 29 vectors were produced by pass 5. 7 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.63D-15 Conv= 1.00D-12. Inverted reduced A of dimension 188 with in-core refinement. Isotropic polarizability for W= 0.000000 47.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15832 -19.15832 -14.38996 -10.32428 -10.32426 Alpha occ. eigenvalues -- -10.23637 -10.23552 -1.07949 -1.06230 -0.96601 Alpha occ. eigenvalues -- -0.82509 -0.68720 -0.63048 -0.60872 -0.50819 Alpha occ. eigenvalues -- -0.48323 -0.47473 -0.46431 -0.44877 -0.43133 Alpha occ. eigenvalues -- -0.40421 -0.31152 -0.30369 -0.29768 -0.27400 Alpha virt. eigenvalues -- -0.10003 0.05509 0.06272 0.07864 0.11430 Alpha virt. eigenvalues -- 0.13956 0.19815 0.20214 0.22113 0.30141 Alpha virt. eigenvalues -- 0.32304 0.38699 0.42013 0.49009 0.49772 Alpha virt. eigenvalues -- 0.53279 0.57470 0.57573 0.58538 0.60307 Alpha virt. eigenvalues -- 0.62532 0.65042 0.65801 0.75026 0.76086 Alpha virt. eigenvalues -- 0.76332 0.81502 0.82314 0.84910 0.86901 Alpha virt. eigenvalues -- 0.91603 0.91626 0.97597 1.02434 1.02551 Alpha virt. eigenvalues -- 1.02992 1.10311 1.10655 1.23838 1.29449 Alpha virt. eigenvalues -- 1.32214 1.33734 1.35393 1.40970 1.41487 Alpha virt. eigenvalues -- 1.44841 1.45912 1.62424 1.73910 1.74549 Alpha virt. eigenvalues -- 1.74984 1.75595 1.77454 1.78724 1.78993 Alpha virt. eigenvalues -- 1.89193 1.94602 1.95983 2.03611 2.04267 Alpha virt. eigenvalues -- 2.07012 2.14581 2.16992 2.25974 2.26310 Alpha virt. eigenvalues -- 2.34513 2.39773 2.48104 2.59813 2.60005 Alpha virt. eigenvalues -- 2.61227 2.65956 2.69834 2.86075 2.91248 Alpha virt. eigenvalues -- 2.94946 3.00378 3.10921 3.16056 3.93409 Alpha virt. eigenvalues -- 3.95351 4.06345 4.17041 4.34096 4.53165 Alpha virt. eigenvalues -- 4.77077 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.15832 -19.15832 -14.38996 -10.32428 -10.32426 1 1 C 1S 0.00008 -0.00004 0.00003 -0.69439 0.70984 2 2S 0.00010 0.00029 0.00017 -0.03480 0.03448 3 2PX -0.00006 -0.00008 -0.00026 0.00007 0.00009 4 2PY 0.00007 0.00001 0.00021 -0.00044 0.00041 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00124 -0.00230 -0.00041 0.00760 -0.00488 7 3PX 0.00355 -0.00519 -0.00014 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3PX -0.03485 8 3PY 0.12541 9 3PZ 0.28684 10 4XX 0.01961 11 4YY 0.00017 12 4ZZ -0.02960 13 4XY 0.04289 14 4XZ 0.02332 15 4YZ 0.00731 16 2 O 1S 1.99237 17 2S 0.90736 18 2PX 0.93837 19 2PY 1.10446 20 2PZ 0.82448 21 3S 1.04844 22 3PX 0.46702 23 3PY 0.64288 24 3PZ 0.54012 25 4XX -0.00179 26 4YY -0.01371 27 4ZZ -0.00969 28 4XY 0.00780 29 4XZ 0.00973 30 4YZ 0.00123 31 3 N 1S 1.99160 32 2S 0.76576 33 2PX 0.80972 34 2PY 0.81092 35 2PZ 0.95862 36 3S 0.88392 37 3PX 0.36736 38 3PY 0.36298 39 3PZ 0.69895 40 4XX 0.00097 41 4YY 0.02208 42 4ZZ -0.02593 43 4XY 0.00905 44 4XZ 0.00373 45 4YZ 0.00216 46 4 H 1S 0.49583 47 2S 0.15290 48 5 C 1S 1.99191 49 2S 0.71380 50 2PX 0.78527 51 2PY 0.73304 52 2PZ 0.54928 53 3S 0.56814 54 3PX 0.17377 55 3PY 0.23071 56 3PZ 0.40509 57 4XX 0.00595 58 4YY 0.00869 59 4ZZ -0.02413 60 4XY 0.01387 61 4XZ 0.00541 62 4YZ 0.00187 63 6 H 1S 0.52370 64 2S 0.29771 65 7 C 1S 1.99191 66 2S 0.71380 67 2PX 0.78527 68 2PY 0.73304 69 2PZ 0.54928 70 3S 0.56814 71 3PX 0.17377 72 3PY 0.23071 73 3PZ 0.40509 74 4XX 0.00595 75 4YY 0.00869 76 4ZZ -0.02413 77 4XY 0.01387 78 4XZ 0.00541 79 4YZ 0.00187 80 8 C 1S 1.99217 81 2S 0.72973 82 2PX 0.73054 83 2PY 0.72383 84 2PZ 0.51360 85 3S 0.27056 86 3PX -0.03484 87 3PY 0.12541 88 3PZ 0.28684 89 4XX 0.01961 90 4YY 0.00017 91 4ZZ -0.02960 92 4XY 0.04289 93 4XZ 0.02332 94 4YZ 0.00731 95 9 O 1S 1.99237 96 2S 0.90736 97 2PX 0.93837 98 2PY 1.10446 99 2PZ 0.82448 100 3S 1.04844 101 3PX 0.46702 102 3PY 0.64288 103 3PZ 0.54012 104 4XX -0.00179 105 4YY -0.01371 106 4ZZ -0.00969 107 4XY 0.00780 108 4XZ 0.00973 109 4YZ 0.00123 110 10 H 1S 0.52370 111 2S 0.29771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.304984 0.605813 0.231557 -0.013563 0.344995 -0.031377 2 O 0.605813 7.990894 -0.076614 0.002774 -0.069534 -0.000207 3 N 0.231557 -0.076614 7.312516 0.288415 -0.128585 0.004131 4 H -0.013563 0.002774 0.288415 0.369078 0.006464 -0.000059 5 C 0.344995 -0.069534 -0.128585 0.006464 5.250317 0.361507 6 H -0.031377 -0.000207 0.004131 -0.000059 0.361507 0.520367 7 C -0.003188 0.005130 -0.128585 0.006464 0.429112 -0.033544 8 C -0.041970 0.000879 0.231559 -0.013563 -0.003188 0.003403 9 O 0.000879 -0.000017 -0.076615 0.002775 0.005129 -0.000044 10 H 0.003403 -0.000044 0.004130 -0.000059 -0.033544 -0.002772 7 8 9 10 1 C -0.003188 -0.041970 0.000879 0.003403 2 O 0.005130 0.000879 -0.000017 -0.000044 3 N -0.128585 0.231559 -0.076615 0.004130 4 H 0.006464 -0.013563 0.002775 -0.000059 5 C 0.429112 -0.003188 0.005129 -0.033544 6 H -0.033544 0.003403 -0.000044 -0.002772 7 C 5.250317 0.344994 -0.069534 0.361507 8 C 0.344994 4.304985 0.605813 -0.031377 9 O -0.069534 0.605813 7.990892 -0.000207 10 H 0.361507 -0.031377 -0.000207 0.520367 Mulliken atomic charges: 1 1 C 0.598468 2 O -0.459073 3 N -0.661909 4 H 0.351275 5 C -0.162673 6 H 0.178595 7 C -0.162672 8 C 0.598465 9 O -0.459072 10 H 0.178595 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.598468 2 O -0.459073 3 N -0.310634 4 H 0.000000 5 C 0.015922 6 H 0.000000 7 C 0.015923 8 C 0.598465 9 O -0.459072 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.980328 2 O -0.687819 3 N -0.796099 4 H 0.239975 5 C -0.086738 6 H 0.072293 7 C -0.086744 8 C 0.980332 9 O -0.687820 10 H 0.072293 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.980328 2 O -0.687819 3 N -0.556124 4 H 0.000000 5 C -0.014445 6 H 0.000000 7 C -0.014452 8 C 0.980332 9 O -0.687820 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 637.4888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.4879 Z= -0.0001 Tot= 1.4879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7891 YY= -31.5016 ZZ= -38.4573 XY= 0.0000 XZ= 0.0010 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2064 YY= 9.0811 ZZ= 2.1253 XY= 0.0000 XZ= 0.0010 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 7.3866 ZZZ= 0.0010 XYY= -0.0001 XXY= -12.8735 XXZ= -0.0017 XZZ= 0.0000 YZZ= 3.2952 YYZ= 0.0017 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -596.9601 YYYY= -188.0956 ZZZZ= -33.8811 XXXY= -0.0001 XXXZ= 0.0230 YYYX= -0.0001 YYYZ= -0.0004 ZZZX= 0.0152 ZZZY= -0.0038 XXYY= -117.3163 XXZZ= -86.0474 YYZZ= -46.7563 XXYZ= -0.0021 YYXZ= 0.0047 ZZXY= 0.0000 N-N= 2.726684759035D+02 E-N=-1.384986582731D+03 KE= 3.562173332674D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.15832 29.02464 2 (A)--O -19.15832 29.02601 3 (A)--O -14.38996 21.95403 4 (A)--O -10.32428 15.88860 5 (A)--O -10.32426 15.88479 6 (A)--O -10.23637 15.87216 7 (A)--O -10.23552 15.88649 8 (A)--O -1.07949 2.42696 9 (A)--O -1.06230 2.68798 10 (A)--O -0.96601 2.15265 11 (A)--O -0.82509 1.68630 12 (A)--O -0.68720 1.92883 13 (A)--O -0.63048 1.46157 14 (A)--O -0.60872 1.59744 15 (A)--O -0.50819 1.90828 16 (A)--O -0.48323 1.39520 17 (A)--O -0.47473 1.30421 18 (A)--O -0.46431 1.90253 19 (A)--O -0.44877 2.16262 20 (A)--O -0.43133 2.01680 21 (A)--O -0.40421 1.77149 22 (A)--O -0.31152 1.49356 23 (A)--O -0.30369 2.33197 24 (A)--O -0.29768 1.91175 25 (A)--O -0.27400 2.43180 26 (A)--V -0.10003 1.77392 27 (A)--V 0.05509 2.18018 28 (A)--V 0.06272 1.83090 29 (A)--V 0.07864 1.17023 30 (A)--V 0.11430 1.08959 31 (A)--V 0.13956 1.25155 32 (A)--V 0.19815 2.17447 33 (A)--V 0.20214 1.62537 34 (A)--V 0.22113 2.14365 35 (A)--V 0.30141 2.14348 36 (A)--V 0.32304 2.11517 37 (A)--V 0.38699 1.94505 38 (A)--V 0.42013 2.81986 39 (A)--V 0.49009 2.00661 40 (A)--V 0.49772 2.15420 41 (A)--V 0.53279 1.91233 42 (A)--V 0.57470 2.02590 43 (A)--V 0.57573 2.10719 44 (A)--V 0.58538 1.95848 45 (A)--V 0.60307 2.31504 46 (A)--V 0.62532 3.29597 47 (A)--V 0.65042 2.15251 48 (A)--V 0.65801 3.14052 49 (A)--V 0.75026 2.59522 50 (A)--V 0.76086 2.69655 51 (A)--V 0.76332 2.30559 52 (A)--V 0.81502 2.77632 53 (A)--V 0.82314 2.51926 54 (A)--V 0.84910 2.34055 55 (A)--V 0.86901 2.96797 56 (A)--V 0.91603 2.36852 57 (A)--V 0.91626 2.43544 58 (A)--V 0.97597 3.47760 59 (A)--V 1.02434 2.61652 60 (A)--V 1.02551 3.42757 61 (A)--V 1.02992 2.80351 62 (A)--V 1.10311 3.06005 63 (A)--V 1.10655 3.05743 64 (A)--V 1.23838 2.50655 65 (A)--V 1.29449 2.46495 66 (A)--V 1.32214 2.51788 67 (A)--V 1.33734 2.50439 68 (A)--V 1.35393 2.75861 69 (A)--V 1.40970 2.83118 70 (A)--V 1.41487 2.68779 71 (A)--V 1.44841 2.65988 72 (A)--V 1.45912 2.72355 73 (A)--V 1.62424 2.91450 74 (A)--V 1.73910 3.35475 75 (A)--V 1.74549 2.81384 76 (A)--V 1.74984 3.12798 77 (A)--V 1.75595 3.11651 78 (A)--V 1.77454 2.93450 79 (A)--V 1.78724 2.83448 80 (A)--V 1.78993 3.01096 81 (A)--V 1.89193 3.17890 82 (A)--V 1.94602 3.49460 83 (A)--V 1.95983 3.26572 84 (A)--V 2.03611 3.53309 85 (A)--V 2.04267 3.33273 86 (A)--V 2.07012 3.90447 87 (A)--V 2.14581 3.88125 88 (A)--V 2.16992 3.40381 89 (A)--V 2.25974 3.53598 90 (A)--V 2.26310 4.16361 91 (A)--V 2.34513 3.85480 92 (A)--V 2.39773 4.05840 93 (A)--V 2.48104 3.78137 94 (A)--V 2.59813 3.87884 95 (A)--V 2.60005 4.33626 96 (A)--V 2.61227 4.57811 97 (A)--V 2.65956 3.96070 98 (A)--V 2.69834 4.72202 99 (A)--V 2.86075 4.74472 100 (A)--V 2.91248 4.80452 101 (A)--V 2.94946 4.77767 102 (A)--V 3.00378 5.06360 103 (A)--V 3.10921 5.27620 104 (A)--V 3.16056 4.95732 105 (A)--V 3.93409 10.39489 106 (A)--V 3.95351 10.00423 107 (A)--V 4.06345 10.16436 108 (A)--V 4.17041 10.54708 109 (A)--V 4.34096 10.52057 110 (A)--V 4.53165 11.05450 111 (A)--V 4.77077 11.96654 Total kinetic energy from orbitals= 3.562173332674D+02 Exact polarizability: 75.514 0.000 47.106 -0.004 0.001 20.690 Approx polarizability: 154.500 0.000 65.386 -0.009 0.002 31.161 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120998 -0.000182541 0.000016440 2 8 -0.000050765 0.000080333 -0.000005407 3 7 0.000098027 0.000262121 -0.000010493 4 1 0.000009419 0.000022807 -0.000003523 5 6 -0.000083645 0.000068814 -0.000005297 6 1 -0.000024424 -0.000023256 0.000000396 7 6 0.000108081 -0.000005139 -0.000009451 8 6 -0.000028093 -0.000215631 0.000026286 9 8 0.000089774 0.000026025 -0.000008861 10 1 0.000002624 -0.000033533 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262121 RMS 0.000085432 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000121( 1) -0.000183( 11) 0.000016( 21) 2 O -0.000051( 2) 0.000080( 12) -0.000005( 22) 3 N 0.000098( 3) 0.000262( 13) -0.000010( 23) 4 H 0.000009( 4) 0.000023( 14) -0.000004( 24) 5 C -0.000084( 5) 0.000069( 15) -0.000005( 25) 6 H -0.000024( 6) -0.000023( 16) 0.000000( 26) 7 C 0.000108( 7) -0.000005( 17) -0.000009( 27) 8 C -0.000028( 8) -0.000216( 18) 0.000026( 28) 9 O 0.000090( 9) 0.000026( 19) -0.000009( 29) 10 H 0.000003( 10) -0.000034( 20) 0.000000( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000262121 RMS 0.000085432 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. 111 basis functions, 208 primitive gaussians, 111 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 272.6684759035 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 111 RedAO= T NBF= 111 NBsUse= 111 1.00D-06 NBFU= 111 The nuclear repulsion energy is now 272.6684758908 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) = -359.429051821 A.U. after 10 cycles Convg = 0.6055D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 111 NBasis= 111 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 111 NOA= 25 NOB= 25 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 47.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16002 -19.15665 -14.38997 -10.32588 -10.32265 Alpha occ. eigenvalues -- -10.23641 -10.23549 -1.07972 -1.06211 -0.96600 Alpha occ. eigenvalues -- -0.82509 -0.68721 -0.63049 -0.60872 -0.50825 Alpha occ. eigenvalues -- -0.48327 -0.47477 -0.46440 -0.44883 -0.43110 Alpha occ. eigenvalues -- -0.40420 -0.31152 -0.30386 -0.29767 -0.27384 Alpha virt. eigenvalues -- -0.10003 0.05491 0.06291 0.07860 0.11398 Alpha virt. eigenvalues -- 0.13989 0.19815 0.20205 0.22115 0.30140 Alpha virt. eigenvalues -- 0.32310 0.38697 0.42013 0.49006 0.49772 Alpha virt. eigenvalues -- 0.53277 0.57443 0.57600 0.58528 0.60319 Alpha virt. eigenvalues -- 0.62520 0.65045 0.65813 0.74934 0.76086 Alpha virt. eigenvalues -- 0.76417 0.81465 0.82351 0.84910 0.86902 Alpha virt. eigenvalues -- 0.91512 0.91716 0.97570 1.02426 1.02576 Alpha virt. eigenvalues -- 1.02990 1.10295 1.10686 1.23836 1.29447 Alpha virt. eigenvalues -- 1.32212 1.33734 1.35395 1.40970 1.41489 Alpha virt. eigenvalues -- 1.44841 1.45912 1.62422 1.73903 1.74534 Alpha virt. eigenvalues -- 1.74969 1.75593 1.77460 1.78738 1.79006 Alpha virt. eigenvalues -- 1.89195 1.94602 1.95982 2.03610 2.04269 Alpha virt. eigenvalues -- 2.07013 2.14581 2.16991 2.25974 2.26310 Alpha virt. eigenvalues -- 2.34512 2.39774 2.48104 2.59806 2.60003 Alpha virt. eigenvalues -- 2.61228 2.65963 2.69834 2.86068 2.91246 Alpha virt. eigenvalues -- 2.94948 3.00381 3.10923 3.16057 3.93406 Alpha virt. eigenvalues -- 3.95351 4.06345 4.17041 4.34097 4.53164 Alpha virt. eigenvalues -- 4.77078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.303062 0.605953 0.234947 -0.014016 0.346081 -0.032447 2 O 0.605953 8.002665 -0.077040 0.002710 -0.070062 -0.000146 3 N 0.234947 -0.077040 7.312474 0.288409 -0.127874 0.004191 4 H -0.014016 0.002710 0.288409 0.369079 0.006457 -0.000059 5 C 0.346081 -0.070062 -0.127874 0.006457 5.253253 0.360598 6 H -0.032447 -0.000146 0.004191 -0.000059 0.360598 0.528448 7 C -0.003622 0.005132 -0.129296 0.006472 0.429080 -0.033172 8 C -0.041982 0.000881 0.228176 -0.013110 -0.002770 0.003390 9 O 0.000876 -0.000017 -0.076184 0.002839 0.005126 -0.000045 10 H 0.003415 -0.000043 0.004071 -0.000059 -0.033907 -0.002772 7 8 9 10 1 C -0.003622 -0.041982 0.000876 0.003415 2 O 0.005132 0.000881 -0.000017 -0.000043 3 N -0.129296 0.228176 -0.076184 0.004071 4 H 0.006472 -0.013110 0.002839 -0.000059 5 C 0.429080 -0.002770 0.005126 -0.033907 6 H -0.033172 0.003390 -0.000045 -0.002772 7 C 5.247425 0.343951 -0.069007 0.362333 8 C 0.343951 4.307139 0.605527 -0.030341 9 O -0.069007 0.605527 7.979236 -0.000267 10 H 0.362333 -0.030341 -0.000267 0.512461 Mulliken atomic charges: 1 1 C 0.597732 2 O -0.470031 3 N -0.661875 4 H 0.351278 5 C -0.165983 6 H 0.172014 7 C -0.159296 8 C 0.599138 9 O -0.448086 10 H 0.185109 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.597732 2 O -0.470031 3 N -0.310597 4 H 0.000000 5 C 0.006031 6 H 0.000000 7 C 0.025813 8 C 0.599138 9 O -0.448086 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.991802 2 O -0.708027 3 N -0.795912 4 H 0.239966 5 C -0.097115 6 H 0.067006 7 C -0.076322 8 C 0.968493 9 O -0.667451 10 H 0.077561 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.991802 2 O -0.708027 3 N -0.555946 4 H 0.000000 5 C -0.030110 6 H 0.000000 7 C 0.001239 8 C 0.968493 9 O -0.667451 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 637.4894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3627 Y= -1.4875 Z= -0.0001 Tot= 1.5311 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7894 YY= -31.5019 ZZ= -38.4575 XY= 0.0067 XZ= 0.0009 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2065 YY= 9.0811 ZZ= 2.1254 XY= 0.0067 XZ= 0.0009 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1888 YYY= 7.3886 ZZZ= 0.0010 XYY= -0.5438 XXY= -12.8721 XXZ= -0.0016 XZZ= -0.1727 YZZ= 3.2955 YYZ= 0.0018 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -596.9646 YYYY= -188.1008 ZZZZ= -33.8816 XXXY= -0.6066 XXXZ= 0.0229 YYYX= 0.5860 YYYZ= -0.0005 ZZZX= 0.0152 ZZZY= -0.0038 XXYY= -117.3196 XXZZ= -86.0480 YYZZ= -46.7566 XXYZ= -0.0020 YYXZ= 0.0048 ZZXY= 0.0227 N-N= 2.726684758908D+02 E-N=-1.384986504867D+03 KE= 3.562173072811D+02 Exact polarizability: 75.516 -0.163 47.109 -0.004 0.001 20.689 Approx polarizability: 154.502 -0.494 65.396 -0.009 0.002 31.161 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003197876 -0.000429679 0.000016577 2 8 0.002167755 0.000705406 -0.000005377 3 7 0.002318843 0.000278630 -0.000010583 4 1 -0.000272022 0.000026296 -0.000003547 5 6 -0.000078071 0.000561213 -0.000005295 6 1 -0.000114291 -0.000098851 0.000000385 7 6 0.000088594 -0.000472036 -0.000009426 8 6 -0.003053769 -0.000028926 0.000026467 9 8 0.002241070 -0.000572231 -0.000009109 10 1 -0.000100231 0.000030178 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.003197876 RMS 0.001101517 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. 111 basis functions, 208 primitive gaussians, 111 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 272.6684759035 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 111 RedAO= T NBF= 111 NBsUse= 111 1.00D-06 NBFU= 111 The nuclear repulsion energy is now 272.6684759162 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) = -359.429051779 A.U. after 10 cycles Convg = 0.6054D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 111 NBasis= 111 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 111 NOA= 25 NOB= 25 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 47.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16002 -19.15665 -14.38997 -10.32588 -10.32265 Alpha occ. eigenvalues -- -10.23641 -10.23549 -1.07972 -1.06211 -0.96600 Alpha occ. eigenvalues -- -0.82509 -0.68721 -0.63049 -0.60872 -0.50825 Alpha occ. eigenvalues -- -0.48327 -0.47477 -0.46440 -0.44883 -0.43110 Alpha occ. eigenvalues -- -0.40420 -0.31152 -0.30386 -0.29767 -0.27384 Alpha virt. eigenvalues -- -0.10003 0.05491 0.06291 0.07860 0.11398 Alpha virt. eigenvalues -- 0.13989 0.19815 0.20205 0.22115 0.30140 Alpha virt. eigenvalues -- 0.32310 0.38697 0.42013 0.49006 0.49772 Alpha virt. eigenvalues -- 0.53277 0.57443 0.57600 0.58528 0.60319 Alpha virt. eigenvalues -- 0.62520 0.65045 0.65813 0.74934 0.76086 Alpha virt. eigenvalues -- 0.76417 0.81465 0.82351 0.84910 0.86902 Alpha virt. eigenvalues -- 0.91512 0.91716 0.97570 1.02426 1.02576 Alpha virt. eigenvalues -- 1.02990 1.10295 1.10686 1.23836 1.29447 Alpha virt. eigenvalues -- 1.32212 1.33734 1.35395 1.40970 1.41489 Alpha virt. eigenvalues -- 1.44841 1.45912 1.62422 1.73903 1.74534 Alpha virt. eigenvalues -- 1.74969 1.75593 1.77460 1.78738 1.79006 Alpha virt. eigenvalues -- 1.89195 1.94602 1.95982 2.03610 2.04269 Alpha virt. eigenvalues -- 2.07013 2.14581 2.16991 2.25974 2.26310 Alpha virt. eigenvalues -- 2.34512 2.39774 2.48104 2.59806 2.60003 Alpha virt. eigenvalues -- 2.61228 2.65963 2.69834 2.86068 2.91246 Alpha virt. eigenvalues -- 2.94948 3.00381 3.10923 3.16057 3.93406 Alpha virt. eigenvalues -- 3.95351 4.06345 4.17041 4.34097 4.53164 Alpha virt. eigenvalues -- 4.77078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.307139 0.605526 0.228175 -0.013110 0.343952 -0.030341 2 O 0.605526 7.979238 -0.076183 0.002839 -0.069007 -0.000267 3 N 0.228175 -0.076183 7.312474 0.288409 -0.129296 0.004071 4 H -0.013110 0.002839 0.288409 0.369079 0.006472 -0.000059 5 C 0.343952 -0.069007 -0.129296 0.006472 5.247426 0.362333 6 H -0.030341 -0.000267 0.004071 -0.000059 0.362333 0.512461 7 C -0.002770 0.005127 -0.127874 0.006457 0.429080 -0.033907 8 C -0.041982 0.000876 0.234949 -0.014016 -0.003621 0.003415 9 O 0.000881 -0.000017 -0.077041 0.002710 0.005132 -0.000043 10 H 0.003390 -0.000045 0.004191 -0.000059 -0.033171 -0.002772 7 8 9 10 1 C -0.002770 -0.041982 0.000881 0.003390 2 O 0.005127 0.000876 -0.000017 -0.000045 3 N -0.127874 0.234949 -0.077041 0.004191 4 H 0.006457 -0.014016 0.002710 -0.000059 5 C 0.429080 -0.003621 0.005132 -0.033171 6 H -0.033907 0.003415 -0.000043 -0.002772 7 C 5.253253 0.346080 -0.070062 0.360598 8 C 0.346080 4.303063 0.605954 -0.032447 9 O -0.070062 0.605954 8.002663 -0.000146 10 H 0.360598 -0.032447 -0.000146 0.528448 Mulliken atomic charges: 1 1 C 0.599141 2 O -0.448087 3 N -0.661875 4 H 0.351278 5 C -0.159297 6 H 0.185109 7 C -0.165982 8 C 0.597729 9 O -0.470030 10 H 0.172014 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.599141 2 O -0.448087 3 N -0.310597 4 H 0.000000 5 C 0.025812 6 H 0.000000 7 C 0.006032 8 C 0.597729 9 O -0.470030 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.968489 2 O -0.667450 3 N -0.795912 4 H 0.239966 5 C -0.076315 6 H 0.077561 7 C -0.097122 8 C 0.991806 9 O -0.708028 10 H 0.067006 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.968489 2 O -0.667450 3 N -0.555946 4 H 0.000000 5 C 0.001245 6 H 0.000000 7 C -0.030116 8 C 0.991806 9 O -0.708028 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 637.4894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3627 Y= -1.4875 Z= -0.0001 Tot= 1.5311 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7894 YY= -31.5019 ZZ= -38.4575 XY= -0.0067 XZ= 0.0010 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2065 YY= 9.0810 ZZ= 2.1254 XY= -0.0067 XZ= 0.0010 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1885 YYY= 7.3886 ZZZ= 0.0010 XYY= 0.5437 XXY= -12.8721 XXZ= -0.0018 XZZ= 0.1727 YZZ= 3.2955 YYZ= 0.0017 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -596.9646 YYYY= -188.1008 ZZZZ= -33.8816 XXXY= 0.6065 XXXZ= 0.0231 YYYX= -0.5863 YYYZ= -0.0004 ZZZX= 0.0152 ZZZY= -0.0038 XXYY= -117.3196 XXZZ= -86.0480 YYZZ= -46.7566 XXYZ= -0.0021 YYXZ= 0.0047 ZZXY= -0.0227 N-N= 2.726684759162D+02 E-N=-1.384986504866D+03 KE= 3.562173073127D+02 Exact polarizability: 75.516 0.163 47.109 -0.004 0.001 20.689 Approx polarizability: 154.502 0.494 65.396 -0.009 0.002 31.161 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003056583 -0.000031183 0.000016299 2 8 -0.002242580 -0.000571644 -0.000005435 3 7 -0.002322786 0.000278628 -0.000010401 4 1 0.000273341 0.000026292 -0.000003499 5 6 -0.000088467 -0.000471368 -0.000005299 6 1 0.000100134 0.000030123 0.000000407 7 6 0.000078149 0.000560560 -0.000009476 8 6 0.003200701 -0.000427445 0.000026095 9 8 -0.002169271 0.000704837 -0.000008604 10 1 0.000114195 -0.000098799 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.003200701 RMS 0.001102468 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. 111 basis functions, 208 primitive gaussians, 111 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 272.6684759035 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 111 RedAO= T NBF= 111 NBsUse= 111 1.00D-06 NBFU= 111 The nuclear repulsion energy is now 272.6684759035 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) = -359.430107284 A.U. after 9 cycles Convg = 0.5602D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 111 NBasis= 111 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 111 NOA= 25 NOB= 25 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 47.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15871 -19.15871 -14.39113 -10.32439 -10.32438 Alpha occ. eigenvalues -- -10.23375 -10.23289 -1.07998 -1.06275 -0.96657 Alpha occ. eigenvalues -- -0.82365 -0.68631 -0.63026 -0.60809 -0.50756 Alpha occ. eigenvalues -- -0.48159 -0.47497 -0.46344 -0.44839 -0.43048 Alpha occ. eigenvalues -- -0.40461 -0.30985 -0.30400 -0.29831 -0.27431 Alpha virt. eigenvalues -- -0.09897 0.05495 0.06423 0.07519 0.11842 Alpha virt. eigenvalues -- 0.14548 0.19984 0.20304 0.22079 0.30124 Alpha virt. eigenvalues -- 0.32378 0.38843 0.42081 0.49125 0.50082 Alpha virt. eigenvalues -- 0.53291 0.57659 0.57667 0.58589 0.60455 Alpha virt. eigenvalues -- 0.62525 0.65243 0.65750 0.75044 0.75937 Alpha virt. eigenvalues -- 0.76259 0.81929 0.82616 0.84925 0.86683 Alpha virt. eigenvalues -- 0.91745 0.91770 0.97519 1.02434 1.02459 Alpha virt. eigenvalues -- 1.03082 1.10340 1.10667 1.23939 1.29439 Alpha virt. eigenvalues -- 1.32221 1.33849 1.35295 1.40911 1.41506 Alpha virt. eigenvalues -- 1.45004 1.46058 1.62457 1.73874 1.74533 Alpha virt. eigenvalues -- 1.75025 1.75620 1.77396 1.78660 1.78964 Alpha virt. eigenvalues -- 1.89218 1.94675 1.95983 2.03645 2.04355 Alpha virt. eigenvalues -- 2.07051 2.14658 2.16981 2.26147 2.26394 Alpha virt. eigenvalues -- 2.34630 2.39710 2.48174 2.59790 2.60108 Alpha virt. eigenvalues -- 2.61150 2.65915 2.70030 2.86042 2.91296 Alpha virt. eigenvalues -- 2.94912 3.00438 3.10861 3.16070 3.93295 Alpha virt. eigenvalues -- 3.95358 4.06556 4.17015 4.34296 4.53158 Alpha virt. eigenvalues -- 4.77060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.307367 0.605364 0.230013 -0.013560 0.346570 -0.031549 2 O 0.605364 7.994412 -0.076466 0.002942 -0.069746 -0.000350 3 N 0.230013 -0.076466 7.317399 0.286610 -0.127980 0.004041 4 H -0.013560 0.002942 0.286610 0.377358 0.006584 -0.000059 5 C 0.346570 -0.069746 -0.127980 0.006584 5.246328 0.362794 6 H -0.031549 -0.000350 0.004041 -0.000059 0.362794 0.510293 7 C -0.003005 0.005216 -0.127980 0.006585 0.428068 -0.032503 8 C -0.042762 0.000844 0.230014 -0.013560 -0.003004 0.003375 9 O 0.000844 -0.000017 -0.076467 0.002942 0.005215 -0.000043 10 H 0.003375 -0.000043 0.004041 -0.000059 -0.032503 -0.002646 7 8 9 10 1 C -0.003005 -0.042762 0.000844 0.003375 2 O 0.005216 0.000844 -0.000017 -0.000043 3 N -0.127980 0.230014 -0.076467 0.004041 4 H 0.006585 -0.013560 0.002942 -0.000059 5 C 0.428068 -0.003004 0.005215 -0.032503 6 H -0.032503 0.003375 -0.000043 -0.002646 7 C 5.246327 0.346570 -0.069745 0.362794 8 C 0.346570 4.307368 0.605365 -0.031549 9 O -0.069745 0.605365 7.994410 -0.000350 10 H 0.362794 -0.031549 -0.000350 0.510293 Mulliken atomic charges: 1 1 C 0.597341 2 O -0.462155 3 N -0.663227 4 H 0.344216 5 C -0.162327 6 H 0.186647 7 C -0.162326 8 C 0.597339 9 O -0.462154 10 H 0.186647 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.597341 2 O -0.462155 3 N -0.319011 4 H 0.000000 5 C 0.024320 6 H 0.000000 7 C 0.024321 8 C 0.597339 9 O -0.462154 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.983841 2 O -0.693121 3 N -0.794701 4 H 0.232180 5 C -0.088465 6 H 0.079007 7 C -0.088471 8 C 0.983845 9 O -0.693122 10 H 0.079007 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.983841 2 O -0.693121 3 N -0.562521 4 H 0.000000 5 C -0.009458 6 H 0.000000 7 C -0.009464 8 C 0.983845 9 O -0.693122 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 637.4338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.7141 Z= -0.0001 Tot= 1.7141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8488 YY= -31.3744 ZZ= -38.4508 XY= 0.0000 XZ= 0.0010 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2908 YY= 9.1835 ZZ= 2.1072 XY= 0.0000 XZ= 0.0010 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 6.2560 ZZZ= 0.0010 XYY= -0.0001 XXY= -13.3575 XXZ= -0.0017 XZZ= 0.0000 YZZ= 3.1962 YYZ= 0.0017 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -597.6703 YYYY= -186.8807 ZZZZ= -33.8635 XXXY= -0.0001 XXXZ= 0.0231 YYYX= -0.0001 YYYZ= -0.0005 ZZZX= 0.0152 ZZZY= -0.0038 XXYY= -117.0258 XXZZ= -86.0714 YYZZ= -46.6885 XXYZ= -0.0021 YYXZ= 0.0047 ZZXY= 0.0000 N-N= 2.726684759035D+02 E-N=-1.385008476368D+03 KE= 3.562197595007D+02 Exact polarizability: 75.358 0.000 47.101 -0.004 0.001 20.688 Approx polarizability: 153.915 0.000 65.395 -0.009 0.002 31.161 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060129 -0.001961967 0.000016437 2 8 0.000070870 0.001071978 -0.000005391 3 7 -0.000001969 0.001714840 -0.000010605 4 1 0.000000657 -0.000401540 -0.000003429 5 6 0.000212000 0.000311918 -0.000005332 6 1 -0.000090759 -0.000079106 0.000000399 7 6 -0.000211902 0.000311263 -0.000009460 8 6 -0.000057309 -0.001959735 0.000026299 9 8 -0.000072380 0.001071401 -0.000008821 10 1 0.000090662 -0.000079051 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001961967 RMS 0.000668837 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. 111 basis functions, 208 primitive gaussians, 111 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 272.6684759035 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 111 RedAO= T NBF= 111 NBsUse= 111 1.00D-06 NBFU= 111 The nuclear repulsion energy is now 272.6684759035 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) = -359.427894860 A.U. after 9 cycles Convg = 0.5691D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 111 NBasis= 111 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 111 NOA= 25 NOB= 25 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 47.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15795 -19.15795 -14.38880 -10.32417 -10.32415 Alpha occ. eigenvalues -- -10.23902 -10.23816 -1.07902 -1.06187 -0.96547 Alpha occ. eigenvalues -- -0.82655 -0.68817 -0.63075 -0.60933 -0.50897 Alpha occ. eigenvalues -- -0.48479 -0.47453 -0.46534 -0.44906 -0.43203 Alpha occ. eigenvalues -- -0.40382 -0.31336 -0.30340 -0.29690 -0.27370 Alpha virt. eigenvalues -- -0.10113 0.05523 0.06123 0.08090 0.11127 Alpha virt. eigenvalues -- 0.13357 0.19642 0.20120 0.22155 0.30157 Alpha virt. eigenvalues -- 0.32228 0.38555 0.41946 0.48885 0.49445 Alpha virt. eigenvalues -- 0.53283 0.57285 0.57470 0.58487 0.60158 Alpha virt. eigenvalues -- 0.62538 0.64849 0.65852 0.75003 0.76235 Alpha virt. eigenvalues -- 0.76402 0.81069 0.81982 0.84897 0.87141 Alpha virt. eigenvalues -- 0.91445 0.91510 0.97673 1.02432 1.02643 Alpha virt. eigenvalues -- 1.02898 1.10283 1.10648 1.23738 1.29458 Alpha virt. eigenvalues -- 1.32204 1.33617 1.35490 1.41029 1.41467 Alpha virt. eigenvalues -- 1.44678 1.45768 1.62389 1.73942 1.74563 Alpha virt. eigenvalues -- 1.74940 1.75568 1.77511 1.78786 1.79022 Alpha virt. eigenvalues -- 1.89167 1.94528 1.95983 2.03576 2.04178 Alpha virt. eigenvalues -- 2.06972 2.14508 2.17002 2.25797 2.26223 Alpha virt. eigenvalues -- 2.34395 2.39835 2.48035 2.59835 2.59900 Alpha virt. eigenvalues -- 2.61303 2.65996 2.69637 2.86107 2.91195 Alpha virt. eigenvalues -- 2.94980 3.00321 3.10980 3.16041 3.93521 Alpha virt. eigenvalues -- 3.95343 4.06132 4.17066 4.33895 4.53171 Alpha virt. eigenvalues -- 4.77094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.302867 0.606202 0.233069 -0.013564 0.343259 -0.031188 2 O 0.606202 7.987414 -0.076774 0.002611 -0.069323 -0.000060 3 N 0.233069 -0.076774 7.307779 0.290041 -0.129177 0.004222 4 H -0.013564 0.002611 0.290041 0.361070 0.006345 -0.000059 5 C 0.343259 -0.069323 -0.129177 0.006345 5.254510 0.360056 6 H -0.031188 -0.000060 0.004222 -0.000059 0.360056 0.530718 7 C -0.003379 0.005043 -0.129177 0.006345 0.430222 -0.034624 8 C -0.041197 0.000914 0.233070 -0.013565 -0.003378 0.003433 9 O 0.000914 -0.000017 -0.076774 0.002612 0.005043 -0.000045 10 H 0.003433 -0.000045 0.004222 -0.000059 -0.034624 -0.002906 7 8 9 10 1 C -0.003379 -0.041197 0.000914 0.003433 2 O 0.005043 0.000914 -0.000017 -0.000045 3 N -0.129177 0.233070 -0.076774 0.004222 4 H 0.006345 -0.013565 0.002612 -0.000059 5 C 0.430222 -0.003378 0.005043 -0.034624 6 H -0.034624 0.003433 -0.000045 -0.002906 7 C 5.254509 0.343259 -0.069323 0.360056 8 C 0.343259 4.302868 0.606203 -0.031188 9 O -0.069323 0.606203 7.987412 -0.000060 10 H 0.360056 -0.031188 -0.000060 0.530718 Mulliken atomic charges: 1 1 C 0.599584 2 O -0.455965 3 N -0.660500 4 H 0.358223 5 C -0.162933 6 H 0.170453 7 C -0.162931 8 C 0.599581 9 O -0.455964 10 H 0.170453 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.599584 2 O -0.455965 3 N -0.302277 4 H 0.000000 5 C 0.007520 6 H 0.000000 7 C 0.007521 8 C 0.599581 9 O -0.455964 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.976672 2 O -0.682451 3 N -0.797216 4 H 0.247595 5 C -0.084946 6 H 0.065537 7 C -0.084952 8 C 0.976675 9 O -0.682451 10 H 0.065537 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.976672 2 O -0.682451 3 N -0.549621 4 H 0.000000 5 C -0.019409 6 H 0.000000 7 C -0.019415 8 C 0.976675 9 O -0.682451 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 637.5463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.2616 Z= -0.0001 Tot= 1.2616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7292 YY= -31.6320 ZZ= -38.4641 XY= 0.0000 XZ= 0.0010 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1208 YY= 8.9764 ZZ= 2.1444 XY= 0.0000 XZ= 0.0010 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 8.5190 ZZZ= 0.0010 XYY= -0.0001 XXY= -12.3865 XXZ= -0.0017 XZZ= 0.0000 YZZ= 3.3942 YYZ= 0.0018 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -596.2473 YYYY= -189.3469 ZZZZ= -33.8992 XXXY= -0.0001 XXXZ= 0.0230 YYYX= -0.0001 YYYZ= -0.0004 ZZZX= 0.0152 ZZZY= -0.0038 XXYY= -117.6147 XXZZ= -86.0239 YYZZ= -46.8259 XXYZ= -0.0021 YYXZ= 0.0048 ZZXY= 0.0000 N-N= 2.726684759035D+02 E-N=-1.384964231190D+03 KE= 3.562149410036D+02 Exact polarizability: 75.683 0.000 47.121 -0.004 0.001 20.690 Approx polarizability: 155.123 0.000 65.403 -0.009 0.002 31.162 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153109 0.001531611 0.000016440 2 8 -0.000216971 -0.000947621 -0.000005422 3 7 -0.000001973 -0.001164836 -0.000010387 4 1 0.000000661 0.000485568 -0.000003611 5 6 -0.000417121 -0.000242033 -0.000005261 6 1 0.000073688 -0.000002856 0.000000393 7 6 0.000417228 -0.000242697 -0.000009441 8 6 0.000155928 0.001533869 0.000026271 9 8 0.000215454 -0.000948201 -0.000008899 10 1 -0.000073786 -0.000002804 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533869 RMS 0.000538742 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. 111 basis functions, 208 primitive gaussians, 111 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 272.6684759035 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 111 RedAO= T NBF= 111 NBsUse= 111 1.00D-06 NBFU= 111 The nuclear repulsion energy is now 272.6684759035 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) = -359.428953971 A.U. after 8 cycles Convg = 0.4470D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 111 NBasis= 111 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 111 NOA= 25 NOB= 25 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 47.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15833 -19.15832 -14.38996 -10.32428 -10.32426 Alpha occ. eigenvalues -- -10.23638 -10.23552 -1.07949 -1.06231 -0.96601 Alpha occ. eigenvalues -- -0.82509 -0.68720 -0.63048 -0.60872 -0.50819 Alpha occ. eigenvalues -- -0.48323 -0.47473 -0.46431 -0.44877 -0.43133 Alpha occ. eigenvalues -- -0.40421 -0.31152 -0.30370 -0.29768 -0.27400 Alpha virt. eigenvalues -- -0.10003 0.05509 0.06272 0.07864 0.11430 Alpha virt. eigenvalues -- 0.13956 0.19815 0.20214 0.22113 0.30140 Alpha virt. eigenvalues -- 0.32304 0.38698 0.42013 0.48993 0.49785 Alpha virt. eigenvalues -- 0.53278 0.57471 0.57572 0.58540 0.60307 Alpha virt. eigenvalues -- 0.62531 0.65044 0.65801 0.75026 0.76074 Alpha virt. eigenvalues -- 0.76343 0.81502 0.82314 0.84910 0.86901 Alpha virt. eigenvalues -- 0.91603 0.91626 0.97597 1.02434 1.02550 Alpha virt. eigenvalues -- 1.02994 1.10311 1.10655 1.23838 1.29449 Alpha virt. eigenvalues -- 1.32214 1.33734 1.35393 1.40970 1.41487 Alpha virt. eigenvalues -- 1.44841 1.45912 1.62424 1.73910 1.74549 Alpha virt. eigenvalues -- 1.74984 1.75595 1.77454 1.78724 1.78993 Alpha virt. eigenvalues -- 1.89193 1.94602 1.95983 2.03611 2.04267 Alpha virt. eigenvalues -- 2.07012 2.14581 2.16992 2.25973 2.26310 Alpha virt. eigenvalues -- 2.34513 2.39773 2.48104 2.59813 2.60005 Alpha virt. eigenvalues -- 2.61227 2.65956 2.69834 2.86075 2.91248 Alpha virt. eigenvalues -- 2.94946 3.00378 3.10921 3.16056 3.93409 Alpha virt. eigenvalues -- 3.95351 4.06344 4.17041 4.34096 4.53165 Alpha virt. eigenvalues -- 4.77077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.305085 0.605757 0.231527 -0.013564 0.344982 -0.031377 2 O 0.605757 7.990937 -0.076608 0.002774 -0.069535 -0.000207 3 N 0.231527 -0.076608 7.312552 0.288416 -0.128584 0.004131 4 H -0.013564 0.002774 0.288416 0.369079 0.006464 -0.000059 5 C 0.344982 -0.069535 -0.128584 0.006464 5.250354 0.361508 6 H -0.031377 -0.000207 0.004131 -0.000059 0.361508 0.520366 7 C -0.003188 0.005130 -0.128584 0.006464 0.429090 -0.033546 8 C -0.041961 0.000879 0.231529 -0.013564 -0.003188 0.003403 9 O 0.000879 -0.000017 -0.076608 0.002775 0.005130 -0.000044 10 H 0.003403 -0.000044 0.004131 -0.000059 -0.033546 -0.002772 7 8 9 10 1 C -0.003188 -0.041961 0.000879 0.003403 2 O 0.005130 0.000879 -0.000017 -0.000044 3 N -0.128584 0.231529 -0.076608 0.004131 4 H 0.006464 -0.013564 0.002775 -0.000059 5 C 0.429090 -0.003188 0.005130 -0.033546 6 H -0.033546 0.003403 -0.000044 -0.002772 7 C 5.250354 0.344982 -0.069535 0.361507 8 C 0.344982 4.305084 0.605758 -0.031377 9 O -0.069535 0.605758 7.990936 -0.000207 10 H 0.361507 -0.031377 -0.000207 0.520367 Mulliken atomic charges: 1 1 C 0.598458 2 O -0.459066 3 N -0.661902 4 H 0.351275 5 C -0.162674 6 H 0.178598 7 C -0.162674 8 C 0.598456 9 O -0.459067 10 H 0.178597 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.598458 2 O -0.459066 3 N -0.310627 4 H 0.000000 5 C 0.015924 6 H 0.000000 7 C 0.015923 8 C 0.598456 9 O -0.459067 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.980319 2 O -0.687813 3 N -0.796084 4 H 0.239960 5 C -0.086749 6 H 0.072308 7 C -0.086757 8 C 0.980324 9 O -0.687817 10 H 0.072308 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.980319 2 O -0.687813 3 N -0.556124 4 H 0.000000 5 C -0.014440 6 H 0.000000 7 C -0.014449 8 C 0.980324 9 O -0.687817 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 637.4888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.4879 Z= -0.0995 Tot= 1.4912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7890 YY= -31.5015 ZZ= -38.4575 XY= 0.0000 XZ= 0.0010 YZ= 0.0175 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2063 YY= 9.0811 ZZ= 2.1252 XY= 0.0000 XZ= 0.0010 YZ= 0.0175 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 7.3865 ZZZ= -0.1123 XYY= 0.0000 XXY= -12.8734 XXZ= -0.2266 XZZ= 0.0000 YZZ= 3.2952 YYZ= -0.1207 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -596.9593 YYYY= -188.0955 ZZZZ= -33.8815 XXXY= -0.0001 XXXZ= 0.0230 YYYX= -0.0002 YYYZ= 0.0964 ZZZX= 0.0152 ZZZY= 0.0190 XXYY= -117.3162 XXZZ= -86.0477 YYZZ= -46.7565 XXYZ= -0.0456 YYXZ= 0.0047 ZZXY= 0.0000 N-N= 2.726684759035D+02 E-N=-1.384986529934D+03 KE= 3.562173123104D+02 Exact polarizability: 75.516 0.000 47.104 -0.004 0.000 20.689 Approx polarizability: 154.501 0.000 65.386 -0.009 -0.004 31.161 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048585 -0.000213762 -0.000666953 2 8 -0.000075019 0.000057727 0.000678870 3 7 -0.000002059 0.000280072 0.000741641 4 1 0.000000636 0.000024796 -0.000647558 5 6 -0.000102022 0.000034136 0.000204270 6 1 -0.000014059 -0.000031122 -0.000264107 7 6 0.000102172 0.000033543 0.000200124 8 6 0.000051668 -0.000211532 -0.000657110 9 8 0.000073335 0.000057226 0.000675417 10 1 0.000013934 -0.000031084 -0.000264594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741641 RMS 0.000326710 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. 111 basis functions, 208 primitive gaussians, 111 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 272.6684759035 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 111 RedAO= T NBF= 111 NBsUse= 111 1.00D-06 NBFU= 111 The nuclear repulsion energy is now 272.6684759035 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) = -359.428953839 A.U. after 8 cycles Convg = 0.4491D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 111 NBasis= 111 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 111 NOA= 25 NOB= 25 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 47.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15833 -19.15832 -14.38996 -10.32428 -10.32426 Alpha occ. eigenvalues -- -10.23638 -10.23552 -1.07949 -1.06231 -0.96601 Alpha occ. eigenvalues -- -0.82509 -0.68720 -0.63048 -0.60872 -0.50819 Alpha occ. eigenvalues -- -0.48323 -0.47473 -0.46431 -0.44877 -0.43133 Alpha occ. eigenvalues -- -0.40421 -0.31152 -0.30370 -0.29768 -0.27400 Alpha virt. eigenvalues -- -0.10003 0.05509 0.06272 0.07864 0.11430 Alpha virt. eigenvalues -- 0.13956 0.19815 0.20214 0.22113 0.30140 Alpha virt. eigenvalues -- 0.32304 0.38698 0.42013 0.48993 0.49785 Alpha virt. eigenvalues -- 0.53278 0.57471 0.57572 0.58540 0.60307 Alpha virt. eigenvalues -- 0.62531 0.65044 0.65801 0.75026 0.76073 Alpha virt. eigenvalues -- 0.76344 0.81502 0.82314 0.84910 0.86901 Alpha virt. eigenvalues -- 0.91603 0.91625 0.97597 1.02434 1.02550 Alpha virt. eigenvalues -- 1.02994 1.10311 1.10655 1.23838 1.29449 Alpha virt. eigenvalues -- 1.32214 1.33734 1.35393 1.40970 1.41487 Alpha virt. eigenvalues -- 1.44841 1.45912 1.62424 1.73909 1.74549 Alpha virt. eigenvalues -- 1.74984 1.75595 1.77454 1.78724 1.78993 Alpha virt. eigenvalues -- 1.89193 1.94602 1.95984 2.03611 2.04267 Alpha virt. eigenvalues -- 2.07012 2.14581 2.16992 2.25973 2.26310 Alpha virt. eigenvalues -- 2.34513 2.39773 2.48104 2.59813 2.60005 Alpha virt. eigenvalues -- 2.61227 2.65956 2.69834 2.86075 2.91248 Alpha virt. eigenvalues -- 2.94946 3.00378 3.10921 3.16056 3.93409 Alpha virt. eigenvalues -- 3.95351 4.06344 4.17041 4.34096 4.53165 Alpha virt. eigenvalues -- 4.77077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.305088 0.605757 0.231526 -0.013564 0.344982 -0.031377 2 O 0.605757 7.990937 -0.076608 0.002774 -0.069535 -0.000207 3 N 0.231526 -0.076608 7.312557 0.288416 -0.128584 0.004131 4 H -0.013564 0.002774 0.288416 0.369076 0.006463 -0.000059 5 C 0.344982 -0.069535 -0.128584 0.006463 5.250355 0.361507 6 H -0.031377 -0.000207 0.004131 -0.000059 0.361507 0.520367 7 C -0.003188 0.005130 -0.128584 0.006463 0.429089 -0.033546 8 C -0.041961 0.000879 0.231527 -0.013564 -0.003187 0.003403 9 O 0.000879 -0.000017 -0.076609 0.002775 0.005130 -0.000044 10 H 0.003403 -0.000044 0.004131 -0.000059 -0.033546 -0.002772 7 8 9 10 1 C -0.003188 -0.041961 0.000879 0.003403 2 O 0.005130 0.000879 -0.000017 -0.000044 3 N -0.128584 0.231527 -0.076609 0.004131 4 H 0.006463 -0.013564 0.002775 -0.000059 5 C 0.429089 -0.003187 0.005130 -0.033546 6 H -0.033546 0.003403 -0.000044 -0.002772 7 C 5.250353 0.344981 -0.069535 0.361507 8 C 0.344981 4.305090 0.605758 -0.031377 9 O -0.069535 0.605758 7.990933 -0.000207 10 H 0.361507 -0.031377 -0.000207 0.520367 Mulliken atomic charges: 1 1 C 0.598455 2 O -0.459066 3 N -0.661903 4 H 0.351278 5 C -0.162675 6 H 0.178597 7 C -0.162672 8 C 0.598452 9 O -0.459063 10 H 0.178598 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.598455 2 O -0.459066 3 N -0.310626 4 H 0.000000 5 C 0.015922 6 H 0.000000 7 C 0.015925 8 C 0.598452 9 O -0.459063 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.980318 2 O -0.687813 3 N -0.796086 4 H 0.239962 5 C -0.086750 6 H 0.072308 7 C -0.086755 8 C 0.980320 9 O -0.687811 10 H 0.072308 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.980318 2 O -0.687813 3 N -0.556124 4 H 0.000000 5 C -0.014443 6 H 0.000000 7 C -0.014447 8 C 0.980320 9 O -0.687811 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 637.4888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.4879 Z= 0.0993 Tot= 1.4912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7889 YY= -31.5015 ZZ= -38.4575 XY= 0.0000 XZ= 0.0010 YZ= -0.0163 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2063 YY= 9.0811 ZZ= 2.1252 XY= 0.0000 XZ= 0.0010 YZ= -0.0163 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 7.3866 ZZZ= 0.1142 XYY= -0.0001 XXY= -12.8734 XXZ= 0.2231 XZZ= 0.0000 YZZ= 3.2953 YYZ= 0.1242 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -596.9590 YYYY= -188.0954 ZZZZ= -33.8816 XXXY= -0.0001 XXXZ= 0.0230 YYYX= -0.0001 YYYZ= -0.0972 ZZZX= 0.0152 ZZZY= -0.0267 XXYY= -117.3162 XXZZ= -86.0476 YYZZ= -46.7565 XXYZ= 0.0415 YYXZ= 0.0047 ZZXY= 0.0000 N-N= 2.726684759035D+02 E-N=-1.384986533231D+03 KE= 3.562173130143D+02 Exact polarizability: 75.516 0.000 47.104 -0.004 0.002 20.689 Approx polarizability: 154.501 0.000 65.386 -0.009 0.009 31.162 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048828 -0.000213776 0.000699829 2 8 -0.000074829 0.000057776 -0.000689683 3 7 -0.000001884 0.000280283 -0.000762627 4 1 0.000000683 0.000024723 0.000640514 5 6 -0.000102052 0.000034163 -0.000214866 6 1 -0.000014034 -0.000031138 0.000264899 7 6 0.000102108 0.000033436 -0.000219023 8 6 0.000051386 -0.000211517 0.000709677 9 8 0.000073486 0.000057121 -0.000693134 10 1 0.000013965 -0.000031070 0.000264414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762627 RMS 0.000336317 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 9.1126456821D-05 Isotropic polarizability= 47.77 Bohr**3. 1 2 3 1 0.755162D+02 2 -0.485080D-04 0.471065D+02 3 -0.380870D-02 0.141844D-02 0.206891D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.4697583553D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 1.4995689951D-03 Max difference in off-diagonal hyperpolarizabilities= 8.3701068382D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.109353D-02 K= 2 block: 1 2 1 -0.861081D+02 2 -0.125074D-02 -0.530185D+01 K= 3 block: 1 2 3 1 -0.558613D-02 2 0.570098D-02 0.514158D-02 3 -0.277299D-04 -0.491974D+00 -0.481933D-02 Full mass-weighted force constant matrix: Low frequencies --- -14.6847 -4.5871 -0.0010 -0.0010 -0.0009 5.7190 Low frequencies --- 136.1924 297.8758 390.3951 Diagonal vibrational polarizability: 8.7961143 6.2749979 16.3467111 Diagonal vibrational hyperpolarizability: -0.0002633 -23.5978299 0.0029091 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 -- 136.1891 297.8757 390.3951 Red. masses -- 14.6184 4.1821 11.0795 Frc consts -- 0.1597 0.2186 0.9949 IR Inten -- 0.8596 0.0000 18.6045 Raman Activ -- 0.0031 2.4550 1.3549 Depolar (P) -- 0.7500 0.7500 0.7489 Depolar (U) -- 0.8571 0.8571 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 0.13 -0.01 -0.13 0.00 2 8 0.00 0.00 0.46 0.00 0.00 -0.14 -0.21 0.44 0.00 3 7 0.00 0.00 -0.73 0.00 0.00 0.00 0.00 -0.31 0.00 4 1 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 -0.32 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 0.32 0.02 -0.24 0.00 6 1 0.00 0.00 0.05 0.00 0.00 0.60 -0.04 -0.29 0.00 7 6 0.00 0.00 -0.07 0.00 0.00 -0.32 -0.02 -0.24 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 -0.13 0.01 -0.13 0.00 9 8 0.00 0.00 0.46 0.00 0.00 0.14 0.21 0.44 0.00 10 1 0.00 0.00 0.05 0.00 0.00 -0.60 0.04 -0.29 0.00 4 5 6 A A A Frequencies -- 517.3520 535.0311 635.2139 Red. masses -- 1.1634 4.0092 1.9015 Frc consts -- 0.1835 0.6762 0.4520 IR Inten -- 117.3980 2.4995 7.6442 Raman Activ -- 3.3229 1.4418 0.4517 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.09 -0.13 0.00 0.00 0.00 -0.18 2 8 0.00 0.00 0.04 -0.03 0.21 0.00 0.00 0.00 0.04 3 7 0.00 0.00 0.07 0.15 0.00 0.00 0.00 0.00 0.11 4 1 0.00 0.00 -0.98 0.46 0.00 0.00 0.00 0.00 0.45 5 6 0.00 0.00 -0.03 -0.12 -0.16 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 0.12 -0.38 -0.37 0.00 0.00 0.00 0.60 7 6 0.00 0.00 -0.03 -0.12 0.16 0.00 0.00 0.00 -0.01 8 6 0.00 0.00 -0.03 0.09 0.13 0.00 0.00 0.00 -0.18 9 8 0.00 0.00 0.04 -0.03 -0.21 0.00 0.00 0.00 0.04 10 1 0.00 0.00 0.12 -0.38 0.37 0.00 0.00 0.00 0.60 7 8 9 A A A Frequencies -- 639.9916 671.1113 771.5330 Red. masses -- 10.2126 6.5349 8.0750 Frc consts -- 2.4645 1.7341 2.8321 IR Inten -- 3.1190 22.8938 0.0000 Raman Activ -- 9.3178 0.0532 3.4521 Depolar (P) -- 0.2129 0.7500 0.7500 Depolar (U) -- 0.3511 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 -0.01 0.00 0.08 0.26 0.00 0.00 0.00 0.51 2 8 0.41 0.12 0.00 0.20 0.06 0.00 0.00 0.00 -0.13 3 7 0.00 -0.23 0.00 0.02 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.22 0.00 -0.52 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.02 0.00 -0.31 0.14 0.00 0.00 0.00 -0.21 6 1 -0.27 -0.24 0.00 -0.34 0.12 0.00 0.00 0.00 -0.43 7 6 -0.03 0.02 0.00 -0.31 -0.14 0.00 0.00 0.00 0.21 8 6 -0.37 -0.01 0.00 0.08 -0.26 0.00 0.00 0.00 -0.51 9 8 -0.41 0.12 0.00 0.20 -0.06 0.00 0.00 0.00 0.13 10 1 0.27 -0.24 0.00 -0.34 -0.12 0.00 0.00 0.00 0.43 10 11 12 A A A Frequencies -- 841.7985 908.1755 922.4131 Red. masses -- 2.0335 7.6358 2.3426 Frc consts -- 0.8490 3.7106 1.1743 IR Inten -- 73.3560 1.4634 25.2179 Raman Activ -- 3.4929 7.7818 2.9589 Depolar (P) -- 0.7500 0.3190 0.7500 Depolar (U) -- 0.8571 0.4836 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.16 0.03 0.13 0.00 -0.05 -0.01 0.00 2 8 0.00 0.00 0.04 0.09 0.03 0.00 -0.06 0.01 0.00 3 7 0.00 0.00 0.07 0.00 0.41 0.00 0.22 0.00 0.00 4 1 0.00 0.00 -0.01 0.00 0.43 0.00 0.75 0.00 0.00 5 6 0.00 0.00 0.13 0.01 -0.41 0.00 -0.05 0.15 0.00 6 1 0.00 0.00 -0.67 0.22 -0.27 0.00 0.19 0.36 0.00 7 6 0.00 0.00 0.13 -0.01 -0.41 0.00 -0.05 -0.15 0.00 8 6 0.00 0.00 -0.16 -0.03 0.13 0.00 -0.05 0.01 0.00 9 8 0.00 0.00 0.04 -0.09 0.03 0.00 -0.05 -0.01 0.00 10 1 0.00 0.00 -0.67 -0.22 -0.27 0.00 0.19 -0.36 0.00 13 14 15 A A A Frequencies -- 973.6573 1088.7495 1142.5325 Red. masses -- 1.2889 1.1088 2.9951 Frc consts -- 0.7199 0.7744 2.3036 IR Inten -- 0.0000 9.2582 34.4394 Raman Activ -- 0.0677 16.4001 2.5186 Depolar (P) -- 0.7500 0.5191 0.7500 Depolar (U) -- 0.8571 0.6834 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.11 0.23 0.00 2 8 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 -0.04 0.00 3 7 0.00 0.00 0.00 0.00 -0.06 0.00 0.11 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.57 0.00 0.00 5 6 0.00 0.00 0.11 0.04 -0.02 0.00 0.07 -0.10 0.00 6 1 0.00 0.00 -0.70 0.57 0.41 0.00 -0.29 -0.40 0.00 7 6 0.00 0.00 -0.11 -0.04 -0.02 0.00 0.07 0.10 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.11 -0.23 0.00 9 8 0.00 0.00 0.00 -0.02 0.01 0.00 -0.02 0.04 0.00 10 1 0.00 0.00 0.70 -0.57 0.41 0.00 -0.29 0.40 0.00 16 17 18 A A A Frequencies -- 1326.6223 1353.0747 1360.4866 Red. masses -- 1.8770 8.0832 1.7676 Frc consts -- 1.9463 8.7192 1.9276 IR Inten -- 5.2630 150.1778 21.7664 Raman Activ -- 7.6571 7.6268 0.3274 Depolar (P) -- 0.7500 0.1838 0.7500 Depolar (U) -- 0.8571 0.3106 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 -0.15 0.45 0.00 -0.01 0.01 0.00 2 8 0.02 0.00 0.00 0.02 -0.07 0.00 0.07 0.01 0.00 3 7 -0.14 0.00 0.00 0.00 -0.37 0.00 -0.17 0.00 0.00 4 1 0.53 0.00 0.00 0.00 -0.40 0.00 0.79 0.00 0.00 5 6 0.05 0.15 0.00 -0.04 -0.10 0.00 -0.05 -0.08 0.00 6 1 -0.49 -0.28 0.00 -0.22 -0.25 0.00 0.33 0.22 0.00 7 6 0.05 -0.15 0.00 0.04 -0.10 0.00 -0.05 0.08 0.00 8 6 0.02 0.05 0.00 0.15 0.45 0.00 -0.01 -0.01 0.00 9 8 0.02 0.00 0.00 -0.02 -0.07 0.00 0.07 -0.01 0.00 10 1 -0.49 0.28 0.00 0.22 -0.25 0.00 0.33 -0.22 0.00 19 20 21 A A A Frequencies -- 1655.5272 1832.5262 1867.6196 Red. masses -- 6.7129 9.8440 12.3263 Frc consts -- 10.8402 19.4770 25.3315 IR Inten -- 1.3004 659.8836 19.4015 Raman Activ -- 20.9934 16.3259 91.9237 Depolar (P) -- 0.1309 0.7500 0.2873 Depolar (U) -- 0.2315 0.8571 0.4464 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.47 0.19 0.00 -0.56 -0.18 0.00 2 8 -0.04 -0.03 0.00 -0.29 -0.11 0.00 0.33 0.12 0.00 3 7 0.00 0.01 0.00 -0.10 0.00 0.00 0.00 0.02 0.00 4 1 0.00 0.01 0.00 0.48 0.00 0.00 0.00 0.00 0.00 5 6 0.50 0.04 0.00 -0.05 -0.01 0.00 0.06 0.02 0.00 6 1 -0.01 -0.49 0.00 0.10 0.10 0.00 -0.13 -0.11 0.00 7 6 -0.50 0.04 0.00 -0.05 0.01 0.00 -0.06 0.02 0.00 8 6 -0.01 0.04 0.00 0.47 -0.19 0.00 0.56 -0.18 0.00 9 8 0.04 -0.03 0.00 -0.29 0.11 0.00 -0.33 0.12 0.00 10 1 0.01 -0.49 0.00 0.10 -0.10 0.00 0.13 -0.11 0.00 22 23 24 A A A Frequencies -- 3256.6157 3276.7144 3650.1681 Red. masses -- 1.0891 1.1077 1.0802 Frc consts -- 6.8051 7.0071 8.4794 IR Inten -- 0.2217 0.1893 77.5761 Raman Activ -- 74.0662 117.7991 88.1106 Depolar (P) -- 0.7500 0.1191 0.2798 Depolar (U) -- 0.8571 0.2129 0.4373 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 5 6 0.04 -0.05 0.00 0.05 -0.05 0.00 0.00 0.00 0.00 6 1 -0.44 0.55 0.00 -0.45 0.54 0.00 0.00 0.00 0.00 7 6 0.04 0.05 0.00 -0.05 -0.05 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.44 -0.55 0.00 0.45 0.54 0.00 0.00 0.00 0.00 ------------------- - 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 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 97.01638 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 264.78585 770.965611035.75145 X 1.00000 0.00000 0.00007 Y 0.00000 1.00000 -0.00004 Z -0.00007 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32711 0.11234 0.08362 Rotational constants (GHZ): 6.81585 2.34088 1.74245 Zero-point vibrational energy 179747.1 (Joules/Mol) 42.96060 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.95 428.58 561.69 744.35 769.79 (Kelvin) 913.93 920.80 965.58 1110.06 1211.16 1306.66 1327.15 1400.87 1566.47 1643.85 1908.71 1946.77 1957.43 2381.93 2636.59 2687.08 4685.54 4714.46 5251.77 Zero-point correction= 0.068462 (Hartree/Particle) Thermal correction to Energy= 0.073897 Thermal correction to Enthalpy= 0.074841 Thermal correction to Gibbs Free Energy= 0.039185 Sum of electronic and zero-point Energies= -359.360455 Sum of electronic and thermal Energies= -359.355020 Sum of electronic and thermal Enthalpies= -359.354075 Sum of electronic and thermal Free Energies= -359.389732 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.371 19.874 75.046 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.628 Rotational 0.889 2.981 26.850 Vibrational 44.594 13.912 8.568 Vibration 1 0.614 1.917 2.857 Vibration 2 0.691 1.678 1.429 Vibration 3 0.758 1.491 0.999 Vibration 4 0.872 1.212 0.616 Vibration 5 0.890 1.173 0.576 Q Log10(Q) Ln(Q) Total Bot 0.946839D-18 -18.023724 -41.501158 Total V=0 0.292803D+14 13.466575 31.007934 Vib (Bot) 0.153149D-30 -30.814886 -70.953897 Vib (Bot) 1 0.149455D+01 0.174512 0.401828 Vib (Bot) 2 0.639205D+00 -0.194360 -0.447531 Vib (Bot) 3 0.459740D+00 -0.337487 -0.777094 Vib (Bot) 4 0.312757D+00 -0.504793 -1.162329 Vib (Bot) 5 0.297512D+00 -0.526495 -1.212299 Vib (V=0) 0.473601D+01 0.675413 1.555196 Vib (V=0) 1 0.207597D+01 0.317222 0.730430 Vib (V=0) 2 0.131153D+01 0.117779 0.271195 Vib (V=0) 3 0.117924D+01 0.071601 0.164867 Vib (V=0) 4 0.108976D+01 0.037331 0.085958 Vib (V=0) 5 0.108182D+01 0.034155 0.078644 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.375598D+08 7.574723 17.441444 Rotational 0.164603D+06 5.216439 12.011295 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120998 -0.000182541 0.000016440 2 8 -0.000050765 0.000080333 -0.000005407 3 7 0.000098027 0.000262121 -0.000010493 4 1 0.000009419 0.000022807 -0.000003523 5 6 -0.000083645 0.000068814 -0.000005297 6 1 -0.000024424 -0.000023256 0.000000396 7 6 0.000108081 -0.000005139 -0.000009451 8 6 -0.000028093 -0.000215631 0.000026286 9 8 0.000089774 0.000026025 -0.000008861 10 1 0.000002624 -0.000033533 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262121 RMS 0.000085432 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000121( 1) -0.000183( 11) 0.000016( 21) 2 O -0.000051( 2) 0.000080( 12) -0.000005( 22) 3 N 0.000098( 3) 0.000262( 13) -0.000010( 23) 4 H 0.000009( 4) 0.000023( 14) -0.000004( 24) 5 C -0.000084( 5) 0.000069( 15) -0.000005( 25) 6 H -0.000024( 6) -0.000023( 16) 0.000000( 26) 7 C 0.000108( 7) -0.000005( 17) -0.000009( 27) 8 C -0.000028( 8) -0.000216( 18) 0.000026( 28) 9 O 0.000090( 9) 0.000026( 19) -0.000009( 29) 10 H 0.000003( 10) -0.000034( 20) 0.000000( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000262121 RMS 0.000085432 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 --- 0.01037 0.01291 0.01443 0.04209 0.04216 Eigenvalues --- 0.04289 0.05038 0.07704 0.12902 0.14266 Eigenvalues --- 0.17578 0.23031 0.25974 0.28645 0.29192 Eigenvalues --- 0.46084 0.51059 0.72198 0.73375 0.99591 Eigenvalues --- 1.29283 1.49245 1.67683 1.75602 Angle between quadratic step and forces= 54.01 degrees. Linear search not attempted -- first point. TrRot= 0.000015 0.000042 0.000022 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.15007 -0.00012 0.00000 -0.00035 -0.00033 2.14974 Y1 -0.50328 -0.00018 0.00000 -0.00016 -0.00011 -0.50340 Z1 -0.00023 0.00002 0.00000 0.00011 0.00013 -0.00010 X2 4.43902 -0.00005 0.00000 -0.00036 -0.00034 4.43868 Y2 -0.56140 0.00008 0.00000 0.00042 0.00046 -0.56094 Z2 -0.00016 -0.00001 0.00000 -0.00008 -0.00006 -0.00021 X3 0.63388 0.00010 0.00000 0.00013 0.00014 0.63403 Y3 1.65925 0.00026 0.00000 0.00034 0.00038 1.65963 Z3 -0.00003 -0.00001 0.00000 0.00011 0.00013 0.00011 X4 1.31540 0.00001 0.00000 0.00015 0.00016 1.31556 Y4 3.44323 0.00002 0.00000 0.00035 0.00039 3.44362 Z4 0.00040 0.00000 0.00000 -0.00023 -0.00021 0.00019 X5 0.32699 -0.00008 0.00000 -0.00014 -0.00012 0.32687 Y5 -2.68482 0.00007 0.00000 -0.00007 -0.00002 -2.68484 Z5 -0.00019 -0.00001 0.00000 0.00000 0.00003 -0.00016 X6 0.97516 -0.00002 0.00000 -0.00064 -0.00063 0.97453 Y6 -4.62511 -0.00002 0.00000 -0.00027 -0.00023 -4.62534 Z6 -0.00026 0.00000 0.00000 -0.00008 -0.00005 -0.00032 X7 -2.03380 0.00011 0.00000 0.00006 0.00008 -2.03372 Y7 -1.78293 -0.00001 0.00000 -0.00014 -0.00010 -1.78303 Z7 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 X8 -1.93798 -0.00003 0.00000 0.00016 0.00018 -1.93781 Y8 1.05846 -0.00022 0.00000 -0.00034 -0.00030 1.05816 Z8 0.00003 0.00003 0.00000 0.00014 0.00016 0.00019 X9 -3.68263 0.00009 0.00000 0.00054 0.00055 -3.68208 Y9 2.54132 0.00003 0.00000 0.00007 0.00011 2.54142 Z9 0.00044 -0.00001 0.00000 -0.00009 -0.00008 0.00037 X10 -3.81056 0.00000 0.00000 0.00030 0.00031 -3.81024 Y10 -2.79684 -0.00003 0.00000 -0.00062 -0.00058 -2.79742 Z10 0.00010 0.00000 0.00000 -0.00009 -0.00007 0.00003 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000626 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-2.086119D-07 Optimization completed. -- Stationary point found. 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LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 26 minutes 54.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 23:46:30 2010.