Entering Gaussian System, Link 0=g03 Input=a0005.gjf Output=a0005.log Initial command: l1.exe .\gxx.inp a0005.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3552. 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 17-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; ---------------- N,N-Dimethylurea ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.4758 -0.62118 0.12275 O 1.69816 -0.635 0.2266 N -0.25301 0.52511 -0.11625 N -0.27169 -1.80305 0.185 H 0.30898 -2.56752 0.5063 H -1.16826 -1.76762 0.65402 C 0.42642 1.80867 -0.07267 H 1.48367 1.62768 0.11676 H 0.01621 2.44553 0.72367 H 0.31605 2.33834 -1.02835 C -1.68225 0.53212 -0.36851 H -2.27884 0.67114 0.54773 H -1.98744 -0.39709 -0.85593 H -1.9226 1.35746 -1.04768 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 0.475805 -0.621175 0.122747 2 8 0 1.698164 -0.635004 0.226600 3 7 0 -0.253014 0.525111 -0.116251 4 7 0 -0.271688 -1.803046 0.185004 5 1 0 0.308984 -2.567525 0.506296 6 1 0 -1.168261 -1.767624 0.654022 7 6 0 0.426421 1.808668 -0.072668 8 1 0 1.483671 1.627679 0.116762 9 1 0 0.016213 2.445535 0.723674 10 1 0 0.316051 2.338342 -1.028347 11 6 0 -1.682254 0.532118 -0.368512 12 1 0 -2.278835 0.671138 0.547729 13 1 0 -1.987445 -0.397089 -0.855929 14 1 0 -1.922597 1.357460 -1.047678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.226841 0.000000 3 N 1.379228 2.295759 0.000000 4 N 1.399800 2.290495 2.347642 0.000000 5 H 1.990783 2.396390 3.204341 1.012341 0.000000 6 H 2.073535 3.111576 2.586045 1.012460 1.686391 7 C 2.438188 2.770997 1.452945 3.687578 4.415886 8 H 2.464382 2.275480 2.070272 3.854325 4.373941 9 H 3.158646 3.544822 2.113287 4.292260 5.026304 10 H 3.179509 3.510828 2.107975 4.355313 5.140302 11 C 2.495724 3.625404 1.451348 2.783715 3.786569 12 H 3.072251 4.198291 2.136853 3.206524 4.145776 13 H 2.660004 3.848660 2.099006 2.450323 3.440935 14 H 3.322231 4.324766 2.085154 3.772772 4.774965 6 7 8 9 10 6 H 0.000000 7 C 3.982581 0.000000 8 H 4.341598 1.089228 0.000000 9 H 4.377046 1.099105 1.786242 0.000000 10 H 4.678942 1.098207 1.783158 1.780722 0.000000 11 C 2.568770 2.482663 3.385089 2.781875 2.773274 12 H 2.681834 2.999546 3.906040 2.906318 3.463671 13 H 2.197585 3.362382 4.134545 3.819725 3.580279 14 H 3.637438 2.583044 3.609930 2.842636 2.444186 11 12 13 14 11 C 0.000000 12 H 1.102149 0.000000 13 H 1.092768 1.787813 0.000000 14 H 1.095546 1.772926 1.766187 0.000000 Stoichiometry C3H8N2O Framework group C1[X(C3H8N2O)] Deg. of freedom 36 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 -0.763523 -0.209956 -0.016313 2 8 0 -1.241663 -1.338068 -0.078646 3 7 0 0.592659 0.041114 -0.018378 4 7 0 -1.581917 0.925493 0.004343 5 1 0 -2.547052 0.658243 0.152416 6 1 0 -1.295385 1.700450 0.589507 7 6 0 1.512256 -1.078906 0.086239 8 1 0 0.927874 -1.997784 0.110282 9 1 0 2.118840 -1.007516 1.000017 10 1 0 2.191188 -1.104929 -0.776566 11 6 0 1.164285 1.373935 -0.075316 12 1 0 1.363944 1.797972 0.922212 13 1 0 0.503042 2.048709 -0.624478 14 1 0 2.117552 1.332710 -0.613650 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0464896 3.5018492 2.1351087 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.442849526070 -0.396760265282 -0.030826774241 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 -1.442849526070 -0.396760265282 -0.030826774241 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 -1.442849526070 -0.396760265282 -0.030826774241 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.442849526070 -0.396760265282 -0.030826774241 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -2.346403310595 -2.528581138958 -0.148619182205 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 -2.346403310595 -2.528581138958 -0.148619182205 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 -2.346403310595 -2.528581138958 -0.148619182205 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -2.346403310595 -2.528581138958 -0.148619182205 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 1.119962542642 0.077693717851 -0.034728445264 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N3 Shell 10 SP 3 bf 32 - 35 1.119962542642 0.077693717851 -0.034728445264 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N3 Shell 11 SP 1 bf 36 - 39 1.119962542642 0.077693717851 -0.034728445264 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 1.119962542642 0.077693717851 -0.034728445264 0.8000000000D+00 0.1000000000D+01 Atom N4 Shell 13 S 6 bf 46 - 46 -2.989389497236 1.748928953783 0.008207511202 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 N4 Shell 14 SP 3 bf 47 - 50 -2.989389497236 1.748928953783 0.008207511202 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 N4 Shell 15 SP 1 bf 51 - 54 -2.989389497236 1.748928953783 0.008207511202 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 16 D 1 bf 55 - 60 -2.989389497236 1.748928953783 0.008207511202 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.813231119005 1.243898752954 0.288024387354 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.813231119005 1.243898752954 0.288024387354 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.447922671839 3.213385522934 1.114006190195 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 -2.447922671839 3.213385522934 1.114006190195 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 2.857750343320 -2.038837339768 0.162968852695 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 2.857750343320 -2.038837339768 0.162968852695 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 2.857750343320 -2.038837339768 0.162968852695 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 2.857750343320 -2.038837339768 0.162968852695 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 1.753427209536 -3.775264443045 0.208403058572 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 1.753427209536 -3.775264443045 0.208403058572 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 4.004028039360 -1.903929432343 1.889758750211 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 4.004028039360 -1.903929432343 1.889758750211 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 4.140745793398 -2.088012833345 -1.467496400510 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 4.140745793398 -2.088012833345 -1.467496400510 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 2.200179825862 2.596361476366 -0.142325817495 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 C11 Shell 32 SP 3 bf 87 - 90 2.200179825862 2.596361476366 -0.142325817495 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 C11 Shell 33 SP 1 bf 91 - 94 2.200179825862 2.596361476366 -0.142325817495 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 2.200179825862 2.596361476366 -0.142325817495 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.577480759945 3.397674824197 1.742729041907 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.577480759945 3.397674824197 1.742729041907 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.950610756259 3.871498673427 -1.180092826693 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 0.950610756259 3.871498673427 -1.180092826693 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 4.001592540594 2.518456117556 -1.159629770715 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 4.001592540594 2.518456117556 -1.159629770715 0.1612777588D+00 0.1000000000D+01 There are 106 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.0000358457 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 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) 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) 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) = -303.877376279 A.U. after 14 cycles Convg = 0.9347D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 18 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.22D-15 Conv= 1.00D-12. Inverted reduced A of dimension 231 with in-core refinement. Isotropic polarizability for W= 0.000000 48.12 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09268 -14.35615 -14.34326 -10.29958 -10.22504 Alpha occ. eigenvalues -- -10.20825 -1.02993 -0.92862 -0.88529 -0.72323 Alpha occ. eigenvalues -- -0.68890 -0.56037 -0.53893 -0.49619 -0.47292 Alpha occ. eigenvalues -- -0.45031 -0.40893 -0.40654 -0.39829 -0.38722 Alpha occ. eigenvalues -- -0.37392 -0.27047 -0.24346 -0.23039 Alpha virt. eigenvalues -- 0.05780 0.07729 0.11170 0.13112 0.13997 Alpha virt. eigenvalues -- 0.14993 0.16384 0.17149 0.17873 0.19101 Alpha virt. eigenvalues -- 0.22833 0.29503 0.34604 0.40141 0.49648 Alpha virt. eigenvalues -- 0.51101 0.51773 0.55892 0.58946 0.64025 Alpha virt. eigenvalues -- 0.66829 0.68720 0.71011 0.72165 0.72916 Alpha virt. eigenvalues -- 0.78618 0.80905 0.82144 0.85988 0.86861 Alpha virt. eigenvalues -- 0.87144 0.88828 0.91013 0.93413 0.94597 Alpha virt. eigenvalues -- 0.95639 0.99060 1.04632 1.06841 1.11376 Alpha virt. eigenvalues -- 1.16335 1.24789 1.33484 1.35594 1.40057 Alpha virt. eigenvalues -- 1.41842 1.46163 1.50764 1.69511 1.73170 Alpha virt. eigenvalues -- 1.78416 1.79946 1.85383 1.90895 1.93327 Alpha virt. eigenvalues -- 1.96505 1.99680 2.03798 2.05703 2.09476 Alpha virt. eigenvalues -- 2.12421 2.20487 2.21005 2.28212 2.32906 Alpha virt. eigenvalues -- 2.34053 2.39505 2.45950 2.54608 2.58314 Alpha virt. eigenvalues -- 2.64382 2.67087 2.70263 2.94945 3.06502 Alpha virt. eigenvalues -- 3.17840 3.82128 3.98702 4.08639 4.23642 Alpha virt. eigenvalues -- 4.31656 4.46987 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.09268 -14.35615 -14.34326 -10.29958 -10.22504 1 1 C 1S -0.00001 0.00003 0.00002 0.99287 0.00000 2 2S 0.00043 0.00018 0.00020 0.04785 -0.00030 3 2PX 0.00001 0.00032 -0.00017 0.00013 0.00002 4 2PY 0.00002 0.00005 0.00023 -0.00002 -0.00006 5 2PZ 0.00000 0.00000 -0.00002 -0.00007 0.00001 6 3S -0.00264 -0.00061 -0.00051 -0.00567 -0.00039 7 3PX 0.00173 -0.00006 -0.00004 -0.00096 0.00058 8 3PY 0.00447 0.00006 0.00006 -0.00434 0.00233 9 3PZ 0.00023 0.00003 0.00014 -0.00012 0.00004 10 4XX -0.00014 0.00016 0.00006 -0.00871 0.00002 11 4YY -0.00074 0.00008 0.00007 -0.00842 -0.00013 12 4ZZ -0.00007 -0.00002 -0.00003 -0.00962 -0.00012 13 4XY -0.00036 0.00002 -0.00001 0.00026 -0.00003 14 4XZ -0.00002 0.00000 0.00001 0.00002 0.00000 15 4YZ -0.00005 0.00000 -0.00001 0.00007 -0.00001 16 2 O 1S 0.99268 -0.00001 -0.00001 -0.00005 -0.00009 17 2S 0.02542 -0.00001 -0.00003 0.00069 -0.00042 18 2PX 0.00045 -0.00001 0.00000 0.00003 0.00001 19 2PY 0.00106 -0.00002 -0.00003 0.00003 -0.00002 20 2PZ 0.00006 0.00000 0.00000 0.00001 -0.00001 21 3S 0.01555 0.00018 0.00025 -0.00473 0.00277 22 3PX 0.00085 -0.00007 0.00009 -0.00103 0.00032 23 3PY 0.00180 0.00003 0.00000 -0.00205 0.00070 24 3PZ 0.00012 0.00000 -0.00004 -0.00016 0.00007 25 4XX -0.00823 -0.00008 -0.00001 0.00037 -0.00027 26 4YY -0.00785 -0.00003 -0.00011 0.00007 -0.00019 27 4ZZ -0.00833 -0.00001 -0.00003 0.00055 -0.00026 28 4XY 0.00023 -0.00006 0.00003 -0.00019 0.00006 29 4XZ 0.00001 0.00000 -0.00001 -0.00001 0.00001 30 4YZ 0.00003 0.00000 -0.00001 -0.00003 0.00001 31 3 N 1S 0.00001 0.99263 0.00020 -0.00015 -0.00013 32 2S 0.00008 0.03483 0.00001 0.00001 -0.00007 33 2PX -0.00004 0.00002 0.00002 0.00019 -0.00006 34 2PY 0.00008 0.00006 0.00001 -0.00010 -0.00006 35 2PZ 0.00001 0.00008 0.00000 0.00000 0.00001 36 3S -0.00074 0.00422 0.00025 0.00113 0.00205 37 3PX 0.00076 -0.00005 0.00003 0.00025 0.00034 38 3PY -0.00098 -0.00008 -0.00013 0.00168 -0.00006 39 3PZ -0.00007 -0.00007 -0.00003 -0.00001 -0.00001 40 4XX 0.00002 -0.00846 -0.00009 -0.00066 -0.00023 41 4YY -0.00002 -0.00849 -0.00002 -0.00020 -0.00057 42 4ZZ 0.00002 -0.00836 -0.00003 0.00003 -0.00007 43 4XY -0.00011 0.00000 0.00005 -0.00008 -0.00019 44 4XZ 0.00001 0.00000 0.00001 -0.00001 0.00002 45 4YZ 0.00000 0.00001 0.00001 0.00001 0.00003 46 4 N 1S 0.00002 -0.00021 0.99264 -0.00016 0.00001 47 2S 0.00012 0.00002 0.03483 -0.00015 0.00002 48 2PX 0.00004 -0.00002 -0.00003 -0.00019 -0.00008 49 2PY 0.00002 0.00002 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0.00014 -0.00054 90 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00007 91 3S -0.00012 -0.00031 0.00009 -0.00025 -0.01484 92 3PX 0.00022 0.00009 0.00000 -0.00077 0.00009 93 3PY -0.00004 0.00021 0.00010 0.00016 0.00026 94 3PZ 0.00004 0.00007 -0.00004 -0.00002 -0.00014 95 4XX 0.00002 0.00002 -0.00002 0.00003 -0.00911 96 4YY 0.00009 0.00018 0.00000 -0.00006 -0.00902 97 4ZZ 0.00008 -0.00003 0.00001 -0.00014 -0.00910 98 4XY 0.00001 0.00010 -0.00001 0.00009 0.00004 99 4XZ -0.00002 0.00000 0.00000 0.00005 0.00000 100 4YZ 0.00000 -0.00001 0.00000 -0.00002 -0.00001 101 12 H 1S 0.00001 0.00000 -0.00001 -0.00001 -0.00008 102 2S -0.00002 -0.00012 0.00002 0.00011 0.00277 103 13 H 1S 0.00003 -0.00001 0.00002 -0.00010 -0.00007 104 2S 0.00010 -0.00001 -0.00021 -0.00014 0.00250 105 14 H 1S -0.00002 -0.00001 -0.00001 0.00007 -0.00007 106 2S -0.00005 -0.00001 -0.00001 0.00035 0.00253 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.20825 -1.02993 -0.92862 -0.88529 -0.72323 1 1 C 1S 0.00000 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1.99178 87 2S 0.68156 88 2PX 0.72968 89 2PY 0.65076 90 2PZ 0.73455 91 3S 0.59220 92 3PX 0.33958 93 3PY 0.21959 94 3PZ 0.34609 95 4XX 0.00421 96 4YY 0.00306 97 4ZZ 0.00311 98 4XY 0.01050 99 4XZ 0.00858 100 4YZ 0.01337 101 12 H 1S 0.52869 102 2S 0.32354 103 13 H 1S 0.52674 104 2S 0.29501 105 14 H 1S 0.52772 106 2S 0.30824 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.175231 0.615291 0.301132 0.302872 -0.014473 -0.011885 2 O 0.615291 8.080820 -0.093838 -0.097115 0.007832 0.003369 3 N 0.301132 -0.093838 6.962416 -0.121961 0.006615 0.000073 4 N 0.302872 -0.097115 -0.121961 7.083890 0.297952 0.284491 5 H -0.014473 0.007832 0.006615 0.297952 0.385730 -0.021535 6 H -0.011885 0.003369 0.000073 0.284491 -0.021535 0.423580 7 C -0.033932 -0.013171 0.312510 0.004292 -0.000153 -0.000224 8 H -0.001847 0.024132 -0.035737 0.000890 -0.000039 -0.000071 9 H 0.001494 0.000621 -0.049718 0.000028 0.000005 0.000002 10 H 0.001847 0.000518 -0.045683 -0.000116 0.000003 -0.000012 11 C -0.024785 0.002874 0.291365 -0.005694 0.000008 0.002523 12 H -0.002048 -0.000038 -0.048498 0.000266 0.000027 0.001448 13 H -0.007251 0.000021 -0.033666 0.012006 0.000063 -0.003113 14 H 0.002314 -0.000054 -0.038138 0.000134 -0.000003 0.000037 7 8 9 10 11 12 1 C -0.033932 -0.001847 0.001494 0.001847 -0.024785 -0.002048 2 O -0.013171 0.024132 0.000621 0.000518 0.002874 -0.000038 3 N 0.312510 -0.035737 -0.049718 -0.045683 0.291365 -0.048498 4 N 0.004292 0.000890 0.000028 -0.000116 -0.005694 0.000266 5 H -0.000153 -0.000039 0.000005 0.000003 0.000008 0.000027 6 H -0.000224 -0.000071 0.000002 -0.000012 0.002523 0.001448 7 C 4.976790 0.369891 0.376188 0.375944 -0.052879 0.001227 8 H 0.369891 0.478966 -0.023794 -0.023252 0.004826 -0.000152 9 H 0.376188 -0.023794 0.596404 -0.047221 -0.000564 0.004148 10 H 0.375944 -0.023252 -0.047221 0.586229 -0.003124 -0.001096 11 C -0.052879 0.004826 -0.000564 -0.003124 4.994872 0.370185 12 H 0.001227 -0.000152 0.004148 -0.001096 0.370185 0.609007 13 H 0.004116 -0.000206 -0.000251 0.000374 0.371672 -0.039521 14 H -0.004162 0.000029 -0.002490 0.007370 0.377333 -0.042718 13 14 1 C -0.007251 0.002314 2 O 0.000021 -0.000054 3 N -0.033666 -0.038138 4 N 0.012006 0.000134 5 H 0.000063 -0.000003 6 H -0.003113 0.000037 7 C 0.004116 -0.004162 8 H -0.000206 0.000029 9 H -0.000251 -0.002490 10 H 0.000374 0.007370 11 C 0.371672 0.377333 12 H -0.039521 -0.042718 13 H 0.536793 -0.019292 14 H -0.019292 0.555597 Mulliken atomic charges: 1 1 C 0.696042 2 O -0.531263 3 N -0.406872 4 N -0.761934 5 H 0.337969 6 H 0.321317 7 C -0.316438 8 H 0.206365 9 H 0.145146 10 H 0.148219 11 C -0.328610 12 H 0.147762 13 H 0.178256 14 H 0.164042 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.696042 2 O -0.531263 3 N -0.406872 4 N -0.102649 5 H 0.000000 6 H 0.000000 7 C 0.183292 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.161449 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.323359 2 O -0.822257 3 N -0.767411 4 N -0.661941 5 H 0.210708 6 H 0.177701 7 C 0.330467 8 H 0.068452 9 H -0.057607 10 H -0.053898 11 C 0.339681 12 H -0.077462 13 H 0.007795 14 H -0.017587 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.323359 2 O -0.822257 3 N -0.767411 4 N -0.273532 5 H 0.000000 6 H 0.000000 7 C 0.287414 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.252428 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.1348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6974 Y= 3.1564 Z= 1.2032 Tot= 3.7805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3334 YY= -37.2248 ZZ= -37.0265 XY= -4.5497 XZ= -2.2709 YZ= 1.3673 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5282 YY= -1.3633 ZZ= -1.1649 XY= -4.5497 XZ= -2.2709 YZ= 1.3673 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.0300 YYY= 6.5895 ZZZ= 1.0022 XYY= 4.0081 XXY= 6.5987 XXZ= 2.8926 XZZ= -1.0240 YZZ= -0.3427 YYZ= 3.2478 XYZ= -2.8655 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.2580 YYYY= -289.0008 ZZZZ= -50.0807 XXXY= -12.3499 XXXZ= -10.4349 YYYX= -10.0829 YYYZ= 4.5356 ZZZX= -1.1391 ZZZY= 2.4294 XXYY= -121.0831 XXZZ= -75.6073 YYZZ= -56.6830 XXYZ= 4.2512 YYXZ= -5.4582 ZZXY= 0.9284 N-N= 2.530000358457D+02 E-N=-1.214502797582D+03 KE= 3.010360737528D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.09268 29.02663 2 (A)--O -14.35615 21.95643 3 (A)--O -14.34326 21.95653 4 (A)--O -10.29958 15.88628 5 (A)--O -10.22504 15.88294 6 (A)--O -10.20825 15.88307 7 (A)--O -1.02993 2.32798 8 (A)--O -0.92862 2.12063 9 (A)--O -0.88529 1.96707 10 (A)--O -0.72323 1.46906 11 (A)--O -0.68890 1.59913 12 (A)--O -0.56037 1.66106 13 (A)--O -0.53893 1.35910 14 (A)--O -0.49619 1.48149 15 (A)--O -0.47292 1.05871 16 (A)--O -0.45031 1.44055 17 (A)--O -0.40893 1.65210 18 (A)--O -0.40654 1.05408 19 (A)--O -0.39829 1.64141 20 (A)--O -0.38722 1.39870 21 (A)--O -0.37392 1.57752 22 (A)--O -0.27047 1.96921 23 (A)--O -0.24346 2.26622 24 (A)--O -0.23039 1.88212 25 (A)--V 0.05780 1.78596 26 (A)--V 0.07729 1.29735 27 (A)--V 0.11170 1.14001 28 (A)--V 0.13112 1.21324 29 (A)--V 0.13997 1.05436 30 (A)--V 0.14993 1.21470 31 (A)--V 0.16384 1.03019 32 (A)--V 0.17149 1.74099 33 (A)--V 0.17873 1.16434 34 (A)--V 0.19101 1.22651 35 (A)--V 0.22833 1.59028 36 (A)--V 0.29503 2.33656 37 (A)--V 0.34604 1.68112 38 (A)--V 0.40141 2.46670 39 (A)--V 0.49648 1.80357 40 (A)--V 0.51101 2.34069 41 (A)--V 0.51773 1.84087 42 (A)--V 0.55892 2.25259 43 (A)--V 0.58946 1.93225 44 (A)--V 0.64025 2.08219 45 (A)--V 0.66829 2.84847 46 (A)--V 0.68720 2.47651 47 (A)--V 0.71011 2.18317 48 (A)--V 0.72165 2.35459 49 (A)--V 0.72916 2.37048 50 (A)--V 0.78618 2.65928 51 (A)--V 0.80905 2.43362 52 (A)--V 0.82144 2.64623 53 (A)--V 0.85988 2.47410 54 (A)--V 0.86861 2.60374 55 (A)--V 0.87144 2.54089 56 (A)--V 0.88828 3.16751 57 (A)--V 0.91013 2.74209 58 (A)--V 0.93413 2.77779 59 (A)--V 0.94597 2.73800 60 (A)--V 0.95639 2.75640 61 (A)--V 0.99060 2.51737 62 (A)--V 1.04632 2.44822 63 (A)--V 1.06841 3.19246 64 (A)--V 1.11376 2.85312 65 (A)--V 1.16335 2.59715 66 (A)--V 1.24789 2.67896 67 (A)--V 1.33484 2.58838 68 (A)--V 1.35594 2.59833 69 (A)--V 1.40057 2.61474 70 (A)--V 1.41842 2.71751 71 (A)--V 1.46163 2.68670 72 (A)--V 1.50764 2.55593 73 (A)--V 1.69511 2.83147 74 (A)--V 1.73170 3.08303 75 (A)--V 1.78416 3.30296 76 (A)--V 1.79946 2.84921 77 (A)--V 1.85383 3.28350 78 (A)--V 1.90895 3.13741 79 (A)--V 1.93327 3.49585 80 (A)--V 1.96505 3.35466 81 (A)--V 1.99680 3.49378 82 (A)--V 2.03798 3.31718 83 (A)--V 2.05703 3.41006 84 (A)--V 2.09476 3.50528 85 (A)--V 2.12421 3.42158 86 (A)--V 2.20487 3.65027 87 (A)--V 2.21005 3.58810 88 (A)--V 2.28212 3.68576 89 (A)--V 2.32906 3.80372 90 (A)--V 2.34053 3.76955 91 (A)--V 2.39505 3.76910 92 (A)--V 2.45950 4.17851 93 (A)--V 2.54608 3.94430 94 (A)--V 2.58314 4.31903 95 (A)--V 2.64382 4.36570 96 (A)--V 2.67087 4.17960 97 (A)--V 2.70263 4.24771 98 (A)--V 2.94945 4.88309 99 (A)--V 3.06502 5.02939 100 (A)--V 3.17840 5.04965 101 (A)--V 3.82128 10.06034 102 (A)--V 3.98702 10.36585 103 (A)--V 4.08639 10.37233 104 (A)--V 4.23642 10.19334 105 (A)--V 4.31656 10.54607 106 (A)--V 4.46987 10.63256 Total kinetic energy from orbitals= 3.010360737528D+02 Exact polarizability: 58.448 0.416 52.813 0.316 1.654 33.098 Approx polarizability: 76.749 5.658 77.040 1.267 2.554 45.972 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004523 0.000000559 -0.000009512 2 8 0.000002496 0.000004278 -0.000004128 3 7 -0.000003171 0.000000960 0.000013528 4 7 0.000002481 -0.000002167 -0.000004941 5 1 0.000005951 0.000000025 -0.000001738 6 1 0.000003272 -0.000000831 0.000001830 7 6 0.000003649 0.000000030 0.000002063 8 1 -0.000003051 0.000003117 -0.000001648 9 1 -0.000003652 0.000001056 -0.000001730 10 1 -0.000005738 0.000002395 -0.000000907 11 6 -0.000005614 -0.000005267 -0.000002535 12 1 0.000001306 -0.000000149 0.000002061 13 1 0.000000519 -0.000002560 0.000004802 14 1 -0.000002968 -0.000001448 0.000002855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013528 RMS 0.000003940 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000005( 1) 0.000001( 15) -0.000010( 29) 2 O 0.000002( 2) 0.000004( 16) -0.000004( 30) 3 N -0.000003( 3) 0.000001( 17) 0.000014( 31) 4 N 0.000002( 4) -0.000002( 18) -0.000005( 32) 5 H 0.000006( 5) 0.000000( 19) -0.000002( 33) 6 H 0.000003( 6) -0.000001( 20) 0.000002( 34) 7 C 0.000004( 7) 0.000000( 21) 0.000002( 35) 8 H -0.000003( 8) 0.000003( 22) -0.000002( 36) 9 H -0.000004( 9) 0.000001( 23) -0.000002( 37) 10 H -0.000006( 10) 0.000002( 24) -0.000001( 38) 11 C -0.000006( 11) -0.000005( 25) -0.000003( 39) 12 H 0.000001( 12) 0.000000( 26) 0.000002( 40) 13 H 0.000001( 13) -0.000003( 27) 0.000005( 41) 14 H -0.000003( 14) -0.000001( 28) 0.000003( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000013528 RMS 0.000003940 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.0000358457 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 253.0000358457 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) = -303.876218584 A.U. after 10 cycles Convg = 0.3289D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09117 -14.35729 -14.34010 -10.29837 -10.22818 Alpha occ. eigenvalues -- -10.21235 -1.02865 -0.92934 -0.88291 -0.72624 Alpha occ. eigenvalues -- -0.69072 -0.56043 -0.53776 -0.49597 -0.47535 Alpha occ. eigenvalues -- -0.45134 -0.41044 -0.41022 -0.39939 -0.38727 Alpha occ. eigenvalues -- -0.37523 -0.26803 -0.24151 -0.23145 Alpha virt. eigenvalues -- 0.05919 0.07638 0.11062 0.13044 0.13707 Alpha virt. eigenvalues -- 0.14892 0.16092 0.16915 0.17443 0.18852 Alpha virt. eigenvalues -- 0.22563 0.29556 0.34654 0.40227 0.49320 Alpha virt. eigenvalues -- 0.50872 0.51680 0.55845 0.58714 0.64025 Alpha virt. eigenvalues -- 0.66904 0.68711 0.70975 0.72109 0.72892 Alpha virt. eigenvalues -- 0.78517 0.80786 0.82033 0.85657 0.86622 Alpha virt. eigenvalues -- 0.87120 0.89172 0.90867 0.93589 0.94409 Alpha virt. eigenvalues -- 0.95358 0.98744 1.04666 1.06994 1.11526 Alpha virt. eigenvalues -- 1.16480 1.24749 1.33445 1.35400 1.39967 Alpha virt. eigenvalues -- 1.41926 1.46071 1.50725 1.69631 1.73332 Alpha virt. eigenvalues -- 1.78333 1.80036 1.85528 1.90887 1.93215 Alpha virt. eigenvalues -- 1.96371 1.99533 2.03911 2.05510 2.09300 Alpha virt. eigenvalues -- 2.12309 2.20461 2.20737 2.28059 2.32946 Alpha virt. eigenvalues -- 2.33892 2.39324 2.45980 2.54597 2.58319 Alpha virt. eigenvalues -- 2.64423 2.67130 2.70291 2.95093 3.06610 Alpha virt. eigenvalues -- 3.17875 3.82448 3.98552 4.08777 4.23355 Alpha virt. eigenvalues -- 4.31464 4.46981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.175280 0.615229 0.295729 0.306196 -0.014341 -0.012069 2 O 0.615229 8.075487 -0.093372 -0.096840 0.007436 0.003370 3 N 0.295729 -0.093372 6.965729 -0.122228 0.006467 0.000007 4 N 0.306196 -0.096840 -0.122228 7.077729 0.299555 0.284525 5 H -0.014341 0.007436 0.006467 0.299555 0.377276 -0.021271 6 H -0.012069 0.003370 0.000007 0.284525 -0.021271 0.423715 7 C -0.033666 -0.013224 0.315316 0.004358 -0.000152 -0.000235 8 H -0.001557 0.024854 -0.035823 0.000902 -0.000039 -0.000073 9 H 0.001532 0.000627 -0.050487 0.000032 0.000005 0.000002 10 H 0.001851 0.000516 -0.046384 -0.000115 0.000003 -0.000012 11 C -0.024102 0.002897 0.292705 -0.005761 -0.000002 0.002508 12 H -0.002052 -0.000037 -0.048881 0.000280 0.000027 0.001392 13 H -0.007081 0.000019 -0.033393 0.012301 0.000056 -0.003183 14 H 0.002282 -0.000055 -0.038640 0.000141 -0.000003 0.000051 7 8 9 10 11 12 1 C -0.033666 -0.001557 0.001532 0.001851 -0.024102 -0.002052 2 O -0.013224 0.024854 0.000627 0.000516 0.002897 -0.000037 3 N 0.315316 -0.035823 -0.050487 -0.046384 0.292705 -0.048881 4 N 0.004358 0.000902 0.000032 -0.000115 -0.005761 0.000280 5 H -0.000152 -0.000039 0.000005 0.000003 -0.000002 0.000027 6 H -0.000235 -0.000073 0.000002 -0.000012 0.002508 0.001392 7 C 4.975408 0.369534 0.374823 0.374569 -0.053401 0.001226 8 H 0.369534 0.475835 -0.023728 -0.023278 0.004853 -0.000154 9 H 0.374823 -0.023728 0.606235 -0.049086 -0.000528 0.004294 10 H 0.374569 -0.023278 -0.049086 0.596454 -0.003218 -0.001141 11 C -0.053401 0.004853 -0.000528 -0.003218 4.993599 0.369630 12 H 0.001226 -0.000154 0.004294 -0.001141 0.369630 0.613828 13 H 0.004118 -0.000203 -0.000260 0.000388 0.372205 -0.039313 14 H -0.004415 0.000023 -0.002607 0.007648 0.375526 -0.044216 13 14 1 C -0.007081 0.002282 2 O 0.000019 -0.000055 3 N -0.033393 -0.038640 4 N 0.012301 0.000141 5 H 0.000056 -0.000003 6 H -0.003183 0.000051 7 C 0.004118 -0.004415 8 H -0.000203 0.000023 9 H -0.000260 -0.002607 10 H 0.000388 0.007648 11 C 0.372205 0.375526 12 H -0.039313 -0.044216 13 H 0.531643 -0.019323 14 H -0.019323 0.567656 Mulliken atomic charges: 1 1 C 0.696768 2 O -0.526907 3 N -0.406744 4 N -0.761076 5 H 0.344982 6 H 0.321270 7 C -0.314260 8 H 0.208852 9 H 0.139145 10 H 0.141807 11 C -0.326912 12 H 0.145117 13 H 0.182026 14 H 0.155932 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.696768 2 O -0.526907 3 N -0.406744 4 N -0.094823 5 H 0.000000 6 H 0.000000 7 C 0.175543 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.156163 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.323450 2 O -0.816177 3 N -0.770241 4 N -0.663414 5 H 0.218212 6 H 0.178438 7 C 0.335814 8 H 0.071015 9 H -0.064270 10 H -0.060833 11 C 0.343403 12 H -0.081162 13 H 0.011031 14 H -0.025265 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.323450 2 O -0.816177 3 N -0.770241 4 N -0.266764 5 H 0.000000 6 H 0.000000 7 C 0.281726 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.248007 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.2415 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4169 Y= 3.1545 Z= 1.2017 Tot= 3.6610 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4430 YY= -37.2110 ZZ= -37.0741 XY= -4.5743 XZ= -2.2636 YZ= 1.3610 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4663 YY= -1.3017 ZZ= -1.1647 XY= -4.5743 XZ= -2.2636 YZ= 1.3610 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.8788 YYY= 6.5492 ZZZ= 0.9812 XYY= 3.5173 XXY= 6.6940 XXZ= 2.9544 XZZ= -1.2694 YZZ= -0.3276 YYZ= 3.2143 XYZ= -2.8526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.0301 YYYY= -288.9164 ZZZZ= -50.2475 XXXY= -12.5443 XXXZ= -10.3551 YYYX= -10.2129 YYYZ= 4.4460 ZZZX= -1.1628 ZZZY= 2.4144 XXYY= -121.4809 XXZZ= -75.9624 YYZZ= -56.7599 XXYZ= 4.3412 YYXZ= -5.4459 ZZXY= 0.9434 N-N= 2.530000358457D+02 E-N=-1.214477466178D+03 KE= 3.010342119108D+02 Exact polarizability: 58.363 0.364 52.929 0.306 1.661 33.194 Approx polarizability: 76.537 5.539 77.297 1.254 2.554 46.094 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004021505 -0.000132566 0.000079352 2 8 0.001692698 0.000611127 -0.000039242 3 7 0.002527682 0.000086306 -0.000077985 4 7 0.001343693 -0.000942789 0.000194765 5 1 -0.000380738 0.000125329 -0.000222596 6 1 -0.000288854 0.000056730 0.000001737 7 6 -0.000760137 0.000744376 0.000000789 8 1 -0.000218939 0.000014393 -0.000006044 9 1 0.000178357 -0.000069433 0.000256608 10 1 0.000203471 -0.000047786 -0.000237633 11 6 -0.000393615 -0.000540772 0.000005998 12 1 -0.000012034 0.000160532 0.000128941 13 1 -0.000082920 -0.000057131 0.000106012 14 1 0.000212842 -0.000008315 -0.000190704 ------------------------------------------------------------------- Cartesian Forces: Max 0.004021505 RMS 0.000856964 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.0000358457 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 253.0000358457 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) = -303.878742695 A.U. after 10 cycles Convg = 0.3281D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09419 -14.35506 -14.34644 -10.30078 -10.22193 Alpha occ. eigenvalues -- -10.20417 -1.03125 -0.92800 -0.88761 -0.72025 Alpha occ. eigenvalues -- -0.68715 -0.56058 -0.54002 -0.49652 -0.47061 Alpha occ. eigenvalues -- -0.44913 -0.40794 -0.40300 -0.39691 -0.38713 Alpha occ. eigenvalues -- -0.37213 -0.27294 -0.24541 -0.22930 Alpha virt. eigenvalues -- 0.05621 0.07735 0.11239 0.13133 0.14198 Alpha virt. eigenvalues -- 0.15235 0.16694 0.17429 0.18342 0.19360 Alpha virt. eigenvalues -- 0.23098 0.29458 0.34551 0.40058 0.49962 Alpha virt. eigenvalues -- 0.51325 0.51864 0.55937 0.59175 0.64026 Alpha virt. eigenvalues -- 0.66745 0.68667 0.71072 0.72262 0.72943 Alpha virt. eigenvalues -- 0.78705 0.80941 0.82338 0.86293 0.86925 Alpha virt. eigenvalues -- 0.87315 0.88490 0.91151 0.93263 0.94779 Alpha virt. eigenvalues -- 0.95960 0.99381 1.04600 1.06694 1.11229 Alpha virt. eigenvalues -- 1.16194 1.24824 1.33512 1.35790 1.40141 Alpha virt. eigenvalues -- 1.41756 1.46264 1.50810 1.69388 1.73007 Alpha virt. eigenvalues -- 1.78494 1.79851 1.85236 1.90897 1.93434 Alpha virt. eigenvalues -- 1.96644 1.99822 2.03688 2.05890 2.09652 Alpha virt. eigenvalues -- 2.12536 2.20481 2.21294 2.28369 2.32849 Alpha virt. eigenvalues -- 2.34229 2.39683 2.45920 2.54620 2.58303 Alpha virt. eigenvalues -- 2.64350 2.67041 2.70239 2.94796 3.06395 Alpha virt. eigenvalues -- 3.17804 3.81806 3.98850 4.08499 4.23926 Alpha virt. eigenvalues -- 4.31846 4.46997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.175628 0.615254 0.306394 0.299421 -0.014601 -0.011705 2 O 0.615254 8.086225 -0.094305 -0.097403 0.008243 0.003368 3 N 0.306394 -0.094305 6.959230 -0.121667 0.006765 0.000137 4 N 0.299421 -0.097403 -0.121667 7.090258 0.296165 0.284439 5 H -0.014601 0.008243 0.006765 0.296165 0.394436 -0.021794 6 H -0.011705 0.003368 0.000137 0.284439 -0.021794 0.423450 7 C -0.034202 -0.013115 0.309645 0.004226 -0.000153 -0.000213 8 H -0.002124 0.023420 -0.035673 0.000879 -0.000040 -0.000070 9 H 0.001459 0.000616 -0.048957 0.000024 0.000005 0.000002 10 H 0.001843 0.000520 -0.044986 -0.000117 0.000003 -0.000012 11 C -0.025464 0.002851 0.289968 -0.005624 0.000018 0.002547 12 H -0.002044 -0.000038 -0.048113 0.000252 0.000027 0.001506 13 H -0.007428 0.000022 -0.033940 0.011723 0.000071 -0.003043 14 H 0.002343 -0.000053 -0.037628 0.000127 -0.000003 0.000023 7 8 9 10 11 12 1 C -0.034202 -0.002124 0.001459 0.001843 -0.025464 -0.002044 2 O -0.013115 0.023420 0.000616 0.000520 0.002851 -0.000038 3 N 0.309645 -0.035673 -0.048957 -0.044986 0.289968 -0.048113 4 N 0.004226 0.000879 0.000024 -0.000117 -0.005624 0.000252 5 H -0.000153 -0.000040 0.000005 0.000003 0.000018 0.000027 6 H -0.000213 -0.000070 0.000002 -0.000012 0.002547 0.001506 7 C 4.978524 0.370191 0.377445 0.377204 -0.052351 0.001226 8 H 0.370191 0.482139 -0.023852 -0.023225 0.004801 -0.000151 9 H 0.377445 -0.023852 0.586740 -0.045401 -0.000598 0.004006 10 H 0.377204 -0.023225 -0.045401 0.576185 -0.003035 -0.001053 11 C -0.052351 0.004801 -0.000598 -0.003035 4.996432 0.370723 12 H 0.001226 -0.000151 0.004006 -0.001053 0.370723 0.604208 13 H 0.004113 -0.000210 -0.000241 0.000362 0.371075 -0.039731 14 H -0.003921 0.000033 -0.002377 0.007104 0.378948 -0.041247 13 14 1 C -0.007428 0.002343 2 O 0.000022 -0.000053 3 N -0.033940 -0.037628 4 N 0.011723 0.000127 5 H 0.000071 -0.000003 6 H -0.003043 0.000023 7 C 0.004113 -0.003921 8 H -0.000210 0.000033 9 H -0.000241 -0.002377 10 H 0.000362 0.007104 11 C 0.371075 0.378948 12 H -0.039731 -0.041247 13 H 0.541990 -0.019253 14 H -0.019253 0.543805 Mulliken atomic charges: 1 1 C 0.695226 2 O -0.535603 3 N -0.406871 4 N -0.762702 5 H 0.330859 6 H 0.321365 7 C -0.318619 8 H 0.203881 9 H 0.151129 10 H 0.154609 11 C -0.330291 12 H 0.150427 13 H 0.174490 14 H 0.172100 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.695226 2 O -0.535603 3 N -0.406871 4 N -0.110478 5 H 0.000000 6 H 0.000000 7 C 0.190999 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.166727 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.322951 2 O -0.828314 3 N -0.764203 4 N -0.660306 5 H 0.203108 6 H 0.176935 7 C 0.325012 8 H 0.065954 9 H -0.050934 10 H -0.046969 11 C 0.335810 12 H -0.073706 13 H 0.004594 14 H -0.009933 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.322951 2 O -0.828314 3 N -0.764203 4 N -0.280262 5 H 0.000000 6 H 0.000000 7 C 0.293062 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.256765 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.0317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9784 Y= 3.1585 Z= 1.2048 Tot= 3.9169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2275 YY= -37.2388 ZZ= -36.9796 XY= -4.5250 XZ= -2.2776 YZ= 1.3737 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5878 YY= -1.4234 ZZ= -1.1643 XY= -4.5250 XZ= -2.2776 YZ= 1.3737 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.1802 YYY= 6.6303 ZZZ= 1.0233 XYY= 4.4988 XXY= 6.5024 XXZ= 2.8313 XZZ= -0.7793 YZZ= -0.3574 YYZ= 3.2815 XYZ= -2.8779 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.5372 YYYY= -289.0883 ZZZZ= -49.9168 XXXY= -12.1524 XXXZ= -10.5093 YYYX= -9.9522 YYYZ= 4.6259 ZZZX= -1.1145 ZZZY= 2.4449 XXYY= -120.6910 XXZZ= -75.2583 YYZZ= -56.6076 XXYZ= 4.1621 YYXZ= -5.4692 ZZXY= 0.9140 N-N= 2.530000358457D+02 E-N=-1.214527708351D+03 KE= 3.010379584169D+02 Exact polarizability: 58.548 0.464 52.703 0.327 1.645 33.002 Approx polarizability: 76.995 5.776 76.797 1.278 2.553 45.853 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004020416 0.000131739 -0.000094468 2 8 -0.001705193 -0.000643532 0.000029481 3 7 -0.002515147 -0.000083029 0.000104342 4 7 -0.001336774 0.000958371 -0.000216942 5 1 0.000344392 -0.000143321 0.000222750 6 1 0.000284347 -0.000059339 0.000004738 7 6 0.000744972 -0.000745254 0.000002607 8 1 0.000217043 -0.000011790 0.000003946 9 1 -0.000154962 0.000076035 -0.000250343 10 1 -0.000174778 0.000056018 0.000229780 11 6 0.000379370 0.000552930 -0.000003920 12 1 0.000017868 -0.000162690 -0.000122036 13 1 0.000066806 0.000056860 -0.000099528 14 1 -0.000188361 0.000017001 0.000189595 ------------------------------------------------------------------- Cartesian Forces: Max 0.004020416 RMS 0.000856340 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.0000358457 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 253.0000358457 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) = -303.875123919 A.U. after 10 cycles Convg = 0.2485D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09191 -14.35632 -14.34504 -10.29942 -10.22859 Alpha occ. eigenvalues -- -10.20565 -1.02946 -0.92879 -0.88661 -0.72435 Alpha occ. eigenvalues -- -0.68887 -0.56095 -0.54043 -0.49748 -0.47394 Alpha occ. eigenvalues -- -0.45140 -0.40813 -0.40712 -0.39900 -0.38660 Alpha occ. eigenvalues -- -0.37264 -0.27102 -0.24289 -0.23023 Alpha virt. eigenvalues -- 0.05641 0.07486 0.11109 0.12848 0.13810 Alpha virt. eigenvalues -- 0.14736 0.16114 0.17071 0.18088 0.19291 Alpha virt. eigenvalues -- 0.22877 0.29468 0.34637 0.40076 0.49605 Alpha virt. eigenvalues -- 0.50943 0.51818 0.55944 0.58848 0.63993 Alpha virt. eigenvalues -- 0.66820 0.68646 0.71013 0.72187 0.72747 Alpha virt. eigenvalues -- 0.78378 0.80882 0.82024 0.86105 0.86791 Alpha virt. eigenvalues -- 0.87253 0.88584 0.90976 0.93228 0.94361 Alpha virt. eigenvalues -- 0.95817 0.99052 1.04497 1.06962 1.11418 Alpha virt. eigenvalues -- 1.16408 1.24723 1.33443 1.35631 1.40028 Alpha virt. eigenvalues -- 1.41891 1.46115 1.50708 1.69547 1.73134 Alpha virt. eigenvalues -- 1.78360 1.80036 1.85410 1.90908 1.93272 Alpha virt. eigenvalues -- 1.96419 1.99711 2.03816 2.05665 2.09397 Alpha virt. eigenvalues -- 2.12487 2.20395 2.20916 2.28101 2.32861 Alpha virt. eigenvalues -- 2.34074 2.39481 2.45928 2.54566 2.58150 Alpha virt. eigenvalues -- 2.64353 2.67120 2.70267 2.95084 3.06516 Alpha virt. eigenvalues -- 3.17856 3.81945 3.98645 4.08726 4.23806 Alpha virt. eigenvalues -- 4.31446 4.47037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.179145 0.616169 0.299688 0.297920 -0.014073 -0.012039 2 O 0.616169 8.071616 -0.093560 -0.096865 0.008006 0.003407 3 N 0.299688 -0.093560 6.965061 -0.122994 0.006619 0.000401 4 N 0.297920 -0.096865 -0.122994 7.094609 0.297603 0.282510 5 H -0.014073 0.008006 0.006619 0.297603 0.385212 -0.021677 6 H -0.012039 0.003407 0.000401 0.282510 -0.021677 0.430759 7 C -0.033503 -0.012952 0.309557 0.004246 -0.000150 -0.000228 8 H -0.001785 0.023542 -0.035296 0.000886 -0.000038 -0.000071 9 H 0.001481 0.000617 -0.049754 0.000025 0.000005 0.000002 10 H 0.001821 0.000514 -0.045426 -0.000118 0.000003 -0.000012 11 C -0.024691 0.002922 0.293588 -0.005824 -0.000008 0.002441 12 H -0.002026 -0.000038 -0.048938 0.000272 0.000028 0.001488 13 H -0.007214 0.000019 -0.033900 0.012273 0.000053 -0.003203 14 H 0.002264 -0.000054 -0.038116 0.000130 -0.000003 0.000039 7 8 9 10 11 12 1 C -0.033503 -0.001785 0.001481 0.001821 -0.024691 -0.002026 2 O -0.012952 0.023542 0.000617 0.000514 0.002922 -0.000038 3 N 0.309557 -0.035296 -0.049754 -0.045426 0.293588 -0.048938 4 N 0.004246 0.000886 0.000025 -0.000118 -0.005824 0.000272 5 H -0.000150 -0.000038 0.000005 0.000003 -0.000008 0.000028 6 H -0.000228 -0.000071 0.000002 -0.000012 0.002441 0.001488 7 C 4.979512 0.370991 0.376465 0.376151 -0.052998 0.001357 8 H 0.370991 0.469214 -0.023199 -0.022604 0.004803 -0.000150 9 H 0.376465 -0.023199 0.594594 -0.046901 -0.000622 0.004169 10 H 0.376151 -0.022604 -0.046901 0.583419 -0.003335 -0.001101 11 C -0.052998 0.004803 -0.000622 -0.003335 4.993202 0.368592 12 H 0.001357 -0.000150 0.004169 -0.001101 0.368592 0.617778 13 H 0.004130 -0.000206 -0.000248 0.000376 0.370293 -0.040809 14 H -0.003992 0.000018 -0.002517 0.007462 0.377150 -0.043546 13 14 1 C -0.007214 0.002264 2 O 0.000019 -0.000054 3 N -0.033900 -0.038116 4 N 0.012273 0.000130 5 H 0.000053 -0.000003 6 H -0.003203 0.000039 7 C 0.004130 -0.003992 8 H -0.000206 0.000018 9 H -0.000248 -0.002517 10 H 0.000376 0.007462 11 C 0.370293 0.377150 12 H -0.040809 -0.043546 13 H 0.545730 -0.019473 14 H -0.019473 0.557670 Mulliken atomic charges: 1 1 C 0.696844 2 O -0.523342 3 N -0.406930 4 N -0.764674 5 H 0.338421 6 H 0.316183 7 C -0.318587 8 H 0.213895 9 H 0.145882 10 H 0.149751 11 C -0.325513 12 H 0.142924 13 H 0.172179 14 H 0.162968 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.696844 2 O -0.523342 3 N -0.406930 4 N -0.110069 5 H 0.000000 6 H 0.000000 7 C 0.190941 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.152557 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.320531 2 O -0.812339 3 N -0.767254 4 N -0.661281 5 H 0.210521 6 H 0.171424 7 C 0.327537 8 H 0.073676 9 H -0.055801 10 H -0.051716 11 C 0.344922 12 H -0.083519 13 H 0.002668 14 H -0.019369 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.320531 2 O -0.812339 3 N -0.767254 4 N -0.279335 5 H 0.000000 6 H 0.000000 7 C 0.293696 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.244701 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.1862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6952 Y= 2.9025 Z= 1.1952 Tot= 3.5674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3331 YY= -37.2677 ZZ= -37.0528 XY= -4.5652 XZ= -2.2686 YZ= 1.3524 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5514 YY= -1.3832 ZZ= -1.1683 XY= -4.5652 XZ= -2.2686 YZ= 1.3524 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9705 YYY= 5.3287 ZZZ= 0.9722 XYY= 4.0024 XXY= 6.0352 XXZ= 2.8640 XZZ= -1.0216 YZZ= -0.5254 YYZ= 3.2266 XYZ= -2.8770 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.2460 YYYY= -289.4392 ZZZZ= -50.1600 XXXY= -12.5372 XXXZ= -10.4216 YYYX= -10.4270 YYYZ= 4.4721 ZZZX= -1.1531 ZZZY= 2.3731 XXYY= -121.1705 XXZZ= -75.6288 YYZZ= -56.8427 XXYZ= 4.2038 YYXZ= -5.4411 ZZXY= 0.8576 N-N= 2.530000358457D+02 E-N=-1.214483265943D+03 KE= 3.010366173477D+02 Exact polarizability: 58.400 0.528 52.916 0.325 1.699 33.149 Approx polarizability: 76.673 5.910 77.322 1.282 2.647 46.043 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162347 -0.002863101 -0.000164651 2 8 0.000518291 0.002170274 0.000107532 3 7 0.000280461 0.001180643 -0.000074870 4 7 -0.000752131 0.001532949 -0.000494978 5 1 0.000030699 -0.000315019 0.000125984 6 1 0.000035939 -0.000332616 0.000352015 7 6 0.000525170 -0.000499521 0.000052325 8 1 0.000161184 -0.000012518 -0.000004646 9 1 -0.000133838 -0.000066313 -0.000016817 10 1 -0.000142544 -0.000063007 0.000020202 11 6 -0.000416441 -0.000916468 -0.000100904 12 1 0.000119890 0.000166740 0.000248222 13 1 -0.000168144 0.000091971 -0.000056626 14 1 0.000103812 -0.000074014 0.000007211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863101 RMS 0.000690356 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.0000358457 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 253.0000358457 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) = -303.879817240 A.U. after 10 cycles Convg = 0.2470D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09348 -14.35599 -14.34150 -10.29975 -10.22149 Alpha occ. eigenvalues -- -10.21086 -1.03043 -0.92848 -0.88398 -0.72233 Alpha occ. eigenvalues -- -0.68877 -0.55982 -0.53746 -0.49493 -0.47210 Alpha occ. eigenvalues -- -0.44934 -0.41017 -0.40598 -0.39710 -0.38775 Alpha occ. eigenvalues -- -0.37501 -0.27000 -0.24398 -0.23053 Alpha virt. eigenvalues -- 0.05886 0.07977 0.11191 0.13364 0.14127 Alpha virt. eigenvalues -- 0.15291 0.16591 0.17193 0.17708 0.19008 Alpha virt. eigenvalues -- 0.22815 0.29539 0.34569 0.40204 0.49682 Alpha virt. eigenvalues -- 0.51244 0.51728 0.55843 0.59049 0.64057 Alpha virt. eigenvalues -- 0.66833 0.68794 0.70982 0.72173 0.73088 Alpha virt. eigenvalues -- 0.78854 0.80916 0.82246 0.85868 0.86840 Alpha virt. eigenvalues -- 0.87125 0.89071 0.91042 0.93606 0.94825 Alpha virt. eigenvalues -- 0.95488 0.99084 1.04759 1.06733 1.11328 Alpha virt. eigenvalues -- 1.16269 1.24857 1.33521 1.35554 1.40087 Alpha virt. eigenvalues -- 1.41794 1.46210 1.50822 1.69473 1.73202 Alpha virt. eigenvalues -- 1.78467 1.79854 1.85355 1.90880 1.93379 Alpha virt. eigenvalues -- 1.96591 1.99644 2.03777 2.05742 2.09555 Alpha virt. eigenvalues -- 2.12357 2.20572 2.21096 2.28311 2.32944 Alpha virt. eigenvalues -- 2.34051 2.39532 2.45974 2.54651 2.58477 Alpha virt. eigenvalues -- 2.64411 2.67052 2.70259 2.94803 3.06488 Alpha virt. eigenvalues -- 3.17822 3.82309 3.98757 4.08549 4.23474 Alpha virt. eigenvalues -- 4.31869 4.46938 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171598 0.614288 0.302574 0.307737 -0.014869 -0.011728 2 O 0.614288 8.090086 -0.094108 -0.097351 0.007659 0.003333 3 N 0.302574 -0.094108 6.959885 -0.120941 0.006612 -0.000239 4 N 0.307737 -0.097351 -0.120941 7.073328 0.298286 0.286332 5 H -0.014869 0.007659 0.006612 0.298286 0.386245 -0.021389 6 H -0.011728 0.003333 -0.000239 0.286332 -0.021389 0.416574 7 C -0.034381 -0.013399 0.315393 0.004336 -0.000155 -0.000220 8 H -0.001918 0.024734 -0.036171 0.000894 -0.000040 -0.000071 9 H 0.001506 0.000625 -0.049684 0.000031 0.000005 0.000003 10 H 0.001875 0.000522 -0.045944 -0.000114 0.000003 -0.000012 11 C -0.024891 0.002826 0.288993 -0.005556 0.000024 0.002595 12 H -0.002071 -0.000038 -0.048062 0.000261 0.000026 0.001409 13 H -0.007289 0.000022 -0.033424 0.011741 0.000073 -0.003024 14 H 0.002364 -0.000055 -0.038157 0.000137 -0.000003 0.000035 7 8 9 10 11 12 1 C -0.034381 -0.001918 0.001506 0.001875 -0.024891 -0.002071 2 O -0.013399 0.024734 0.000625 0.000522 0.002826 -0.000038 3 N 0.315393 -0.036171 -0.049684 -0.045944 0.288993 -0.048062 4 N 0.004336 0.000894 0.000031 -0.000114 -0.005556 0.000261 5 H -0.000155 -0.000040 0.000005 0.000003 0.000024 0.000026 6 H -0.000220 -0.000071 0.000003 -0.000012 0.002595 0.001409 7 C 4.974370 0.368625 0.375896 0.375719 -0.052776 0.001102 8 H 0.368625 0.488961 -0.024395 -0.023908 0.004848 -0.000154 9 H 0.375896 -0.024395 0.598235 -0.047553 -0.000503 0.004129 10 H 0.375719 -0.023908 -0.047553 0.589067 -0.002911 -0.001092 11 C -0.052776 0.004848 -0.000503 -0.002911 4.996982 0.371670 12 H 0.001102 -0.000154 0.004129 -0.001092 0.371670 0.600420 13 H 0.004102 -0.000207 -0.000253 0.000372 0.372929 -0.038263 14 H -0.004330 0.000039 -0.002464 0.007283 0.377490 -0.041913 13 14 1 C -0.007289 0.002364 2 O 0.000022 -0.000055 3 N -0.033424 -0.038157 4 N 0.011741 0.000137 5 H 0.000073 -0.000003 6 H -0.003024 0.000035 7 C 0.004102 -0.004330 8 H -0.000207 0.000039 9 H -0.000253 -0.002464 10 H 0.000372 0.007283 11 C 0.372929 0.377490 12 H -0.038263 -0.041913 13 H 0.528033 -0.019105 14 H -0.019105 0.553558 Mulliken atomic charges: 1 1 C 0.695206 2 O -0.539144 3 N -0.406727 4 N -0.759123 5 H 0.337524 6 H 0.326402 7 C -0.314283 8 H 0.198763 9 H 0.144421 10 H 0.146694 11 C -0.331722 12 H 0.152576 13 H 0.184292 14 H 0.165120 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.695206 2 O -0.539144 3 N -0.406727 4 N -0.095197 5 H 0.000000 6 H 0.000000 7 C 0.175596 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.170266 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.326082 2 O -0.832089 3 N -0.767461 4 N -0.662426 5 H 0.210913 6 H 0.183845 7 C 0.333354 8 H 0.063202 9 H -0.059387 10 H -0.056071 11 C 0.334375 12 H -0.071451 13 H 0.012887 14 H -0.015774 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.326082 2 O -0.832089 3 N -0.767461 4 N -0.267668 5 H 0.000000 6 H 0.000000 7 C 0.281098 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.260037 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.0859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6992 Y= 3.4099 Z= 1.2110 Tot= 3.9976 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3335 YY= -37.1846 ZZ= -37.0008 XY= -4.5342 XZ= -2.2731 YZ= 1.3817 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5061 YY= -1.3450 ZZ= -1.1612 XY= -4.5342 XZ= -2.2731 YZ= 1.3817 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.0925 YYY= 7.8474 ZZZ= 1.0315 XYY= 4.0120 XXY= 7.1612 XXZ= 2.9207 XZZ= -1.0269 YZZ= -0.1611 YYZ= 3.2679 XYZ= -2.8540 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.2719 YYYY= -288.5901 ZZZZ= -50.0038 XXXY= -12.1633 XXXZ= -10.4479 YYYX= -9.7369 YYYZ= 4.5977 ZZZX= -1.1253 ZZZY= 2.4845 XXYY= -121.0005 XXZZ= -75.5873 YYZZ= -56.5274 XXYZ= 4.2972 YYXZ= -5.4753 ZZXY= 0.9988 N-N= 2.530000358457D+02 E-N=-1.214521958151D+03 KE= 3.010355379420D+02 Exact polarizability: 58.500 0.302 52.723 0.309 1.610 33.046 Approx polarizability: 76.836 5.406 76.785 1.253 2.463 45.903 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159388 0.002867487 0.000149451 2 8 -0.000518936 -0.002210624 -0.000118015 3 7 -0.000275728 -0.001176187 0.000097534 4 7 0.000745103 -0.001539879 0.000472896 5 1 -0.000036929 0.000303826 -0.000130257 6 1 -0.000037442 0.000349125 -0.000339514 7 6 -0.000518745 0.000499507 -0.000047877 8 1 -0.000157745 -0.000005655 0.000003496 9 1 0.000139485 0.000070678 0.000017738 10 1 0.000152921 0.000069196 -0.000023538 11 6 0.000413609 0.000921362 0.000096106 12 1 -0.000118404 -0.000154053 -0.000234844 13 1 0.000155484 -0.000075050 0.000060438 14 1 -0.000102060 0.000080266 -0.000003615 ------------------------------------------------------------------- Cartesian Forces: Max 0.002867487 RMS 0.000693168 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.0000358457 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 253.0000358457 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) = -303.876540849 A.U. after 9 cycles Convg = 0.7598D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09275 -14.35622 -14.34365 -10.29967 -10.22488 Alpha occ. eigenvalues -- -10.20854 -1.03002 -0.92869 -0.88570 -0.72324 Alpha occ. eigenvalues -- -0.68903 -0.56062 -0.53926 -0.49636 -0.47308 Alpha occ. eigenvalues -- -0.45036 -0.40905 -0.40666 -0.39803 -0.38747 Alpha occ. eigenvalues -- -0.37398 -0.27045 -0.24348 -0.23052 Alpha virt. eigenvalues -- 0.05743 0.07618 0.11162 0.13089 0.13964 Alpha virt. eigenvalues -- 0.14884 0.16396 0.17159 0.17809 0.19123 Alpha virt. eigenvalues -- 0.22829 0.29512 0.34590 0.40123 0.49668 Alpha virt. eigenvalues -- 0.51128 0.51696 0.55871 0.58975 0.64044 Alpha virt. eigenvalues -- 0.66799 0.68728 0.71031 0.72137 0.72905 Alpha virt. eigenvalues -- 0.78627 0.80920 0.82094 0.85884 0.86861 Alpha virt. eigenvalues -- 0.87141 0.88773 0.90995 0.93335 0.94643 Alpha virt. eigenvalues -- 0.95629 0.99063 1.04680 1.06823 1.11399 Alpha virt. eigenvalues -- 1.16311 1.24774 1.33482 1.35590 1.40031 Alpha virt. eigenvalues -- 1.41838 1.46154 1.50761 1.69496 1.73155 Alpha virt. eigenvalues -- 1.78407 1.79941 1.85378 1.90876 1.93328 Alpha virt. eigenvalues -- 1.96499 1.99676 2.03783 2.05696 2.09477 Alpha virt. eigenvalues -- 2.12408 2.20476 2.20996 2.28206 2.32892 Alpha virt. eigenvalues -- 2.34041 2.39494 2.45936 2.54598 2.58308 Alpha virt. eigenvalues -- 2.64371 2.67080 2.70255 2.94944 3.06494 Alpha virt. eigenvalues -- 3.17832 3.82100 3.98699 4.08637 4.23619 Alpha virt. eigenvalues -- 4.31666 4.46974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177010 0.614715 0.300686 0.302509 -0.014272 -0.011832 2 O 0.614715 8.080573 -0.093820 -0.097047 0.007825 0.003420 3 N 0.300686 -0.093820 6.962180 -0.121889 0.006634 -0.000006 4 N 0.302509 -0.097047 -0.121889 7.081429 0.297733 0.283463 5 H -0.014272 0.007825 0.006634 0.297733 0.386790 -0.021804 6 H -0.011832 0.003420 -0.000006 0.283463 -0.021804 0.428291 7 C -0.033934 -0.013200 0.312848 0.004297 -0.000153 -0.000230 8 H -0.001825 0.024175 -0.035755 0.000890 -0.000039 -0.000072 9 H 0.001455 0.000632 -0.050356 0.000028 0.000005 0.000003 10 H 0.001876 0.000510 -0.045129 -0.000114 0.000003 -0.000012 11 C -0.024664 0.002867 0.291327 -0.005657 0.000008 0.002548 12 H -0.002170 -0.000038 -0.049182 0.000273 0.000028 0.001496 13 H -0.007184 0.000018 -0.033269 0.011894 0.000066 -0.003143 14 H 0.002306 -0.000053 -0.037895 0.000132 -0.000003 0.000034 7 8 9 10 11 12 1 C -0.033934 -0.001825 0.001455 0.001876 -0.024664 -0.002170 2 O -0.013200 0.024175 0.000632 0.000510 0.002867 -0.000038 3 N 0.312848 -0.035755 -0.050356 -0.045129 0.291327 -0.049182 4 N 0.004297 0.000890 0.000028 -0.000114 -0.005657 0.000273 5 H -0.000153 -0.000039 0.000005 0.000003 0.000008 0.000028 6 H -0.000230 -0.000072 0.000003 -0.000012 0.002548 0.001496 7 C 4.976777 0.369840 0.373750 0.378024 -0.052962 0.001131 8 H 0.369840 0.479313 -0.024514 -0.022600 0.004826 -0.000155 9 H 0.373750 -0.024514 0.608009 -0.047293 -0.000684 0.004289 10 H 0.378024 -0.022600 -0.047293 0.575872 -0.002973 -0.001100 11 C -0.052962 0.004826 -0.000684 -0.002973 4.995566 0.367481 12 H 0.001131 -0.000155 0.004289 -0.001100 0.367481 0.621415 13 H 0.004096 -0.000204 -0.000251 0.000365 0.372738 -0.039896 14 H -0.003915 0.000031 -0.002512 0.007208 0.378616 -0.043149 13 14 1 C -0.007184 0.002306 2 O 0.000018 -0.000053 3 N -0.033269 -0.037895 4 N 0.011894 0.000132 5 H 0.000066 -0.000003 6 H -0.003143 0.000034 7 C 0.004096 -0.003915 8 H -0.000204 0.000031 9 H -0.000251 -0.002512 10 H 0.000365 0.007208 11 C 0.372738 0.378616 12 H -0.039896 -0.043149 13 H 0.530416 -0.018580 14 H -0.018580 0.549237 Mulliken atomic charges: 1 1 C 0.695324 2 O -0.530576 3 N -0.406375 4 N -0.757941 5 H 0.337180 6 H 0.317844 7 C -0.316367 8 H 0.206090 9 H 0.137440 10 H 0.155362 11 C -0.329037 12 H 0.139577 13 H 0.182935 14 H 0.168544 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.695324 2 O -0.530576 3 N -0.406375 4 N -0.102917 5 H 0.000000 6 H 0.000000 7 C 0.182525 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.162018 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.322775 2 O -0.821561 3 N -0.767281 4 N -0.658061 5 H 0.209855 6 H 0.174413 7 C 0.330757 8 H 0.068292 9 H -0.064204 10 H -0.047963 11 C 0.340037 12 H -0.084383 13 H 0.011177 14 H -0.013853 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.322775 2 O -0.821561 3 N -0.767281 4 N -0.273793 5 H 0.000000 6 H 0.000000 7 C 0.286882 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.252978 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.1552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6957 Y= 3.1484 Z= 1.0441 Tot= 3.7253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3205 YY= -37.2396 ZZ= -37.0520 XY= -4.5480 XZ= -2.3945 YZ= 1.3289 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5502 YY= -1.3689 ZZ= -1.1813 XY= -4.5480 XZ= -2.3945 YZ= 1.3289 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9493 YYY= 6.5442 ZZZ= 0.7093 XYY= 3.9934 XXY= 6.5830 XXZ= 2.4142 XZZ= -1.0630 YZZ= -0.3682 YYZ= 2.9059 XYZ= -2.8479 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.0617 YYYY= -289.0888 ZZZZ= -50.1971 XXXY= -12.2832 XXXZ= -11.1709 YYYX= -10.1031 YYYZ= 4.2416 ZZZX= -1.4703 ZZZY= 2.3521 XXYY= -121.1140 XXZZ= -75.6839 YYZZ= -56.7697 XXYZ= 4.2802 YYXZ= -5.7401 ZZXY= 0.9233 N-N= 2.530000358457D+02 E-N=-1.214495934013D+03 KE= 3.010364464418D+02 Exact polarizability: 58.437 0.423 52.859 0.413 1.705 33.145 Approx polarizability: 76.730 5.676 77.132 1.383 2.638 46.041 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056640 -0.000127921 -0.000624696 2 8 -0.000005880 0.000083395 0.000767091 3 7 0.000081049 0.000102757 0.000663924 4 7 -0.000088088 -0.000195898 0.000865784 5 1 -0.000047378 0.000043057 -0.000524138 6 1 0.000104494 0.000109934 -0.000374675 7 6 -0.000064522 0.000007977 -0.000620593 8 1 0.000002346 -0.000016034 -0.000167169 9 1 0.000171378 0.000095501 0.000236874 10 1 -0.000157763 -0.000062328 0.000174519 11 6 -0.000060909 -0.000154522 -0.000626782 12 1 0.000036386 0.000090720 0.000306605 13 1 0.000130123 -0.000056905 -0.000052251 14 1 -0.000157875 0.000080265 -0.000024493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865784 RMS 0.000302818 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.0000358457 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 253.0000358457 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) = -303.878329899 A.U. after 9 cycles Convg = 0.7325D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09262 -14.35609 -14.34288 -10.29950 -10.22521 Alpha occ. eigenvalues -- -10.20797 -1.02985 -0.92857 -0.88489 -0.72323 Alpha occ. eigenvalues -- -0.68878 -0.56012 -0.53861 -0.49603 -0.47277 Alpha occ. eigenvalues -- -0.45028 -0.40890 -0.40635 -0.39855 -0.38698 Alpha occ. eigenvalues -- -0.37387 -0.27050 -0.24345 -0.23028 Alpha virt. eigenvalues -- 0.05813 0.07833 0.11166 0.13112 0.14043 Alpha virt. eigenvalues -- 0.15079 0.16392 0.17140 0.17961 0.19083 Alpha virt. eigenvalues -- 0.22837 0.29493 0.34617 0.40158 0.49624 Alpha virt. eigenvalues -- 0.51064 0.51861 0.55911 0.58915 0.64004 Alpha virt. eigenvalues -- 0.66857 0.68711 0.70991 0.72192 0.72927 Alpha virt. eigenvalues -- 0.78607 0.80889 0.82193 0.86083 0.86861 Alpha virt. eigenvalues -- 0.87148 0.88882 0.91032 0.93489 0.94554 Alpha virt. eigenvalues -- 0.95653 0.99058 1.04585 1.06859 1.11353 Alpha virt. eigenvalues -- 1.16359 1.24804 1.33484 1.35598 1.40081 Alpha virt. eigenvalues -- 1.41845 1.46172 1.50768 1.69525 1.73184 Alpha virt. eigenvalues -- 1.78423 1.79950 1.85387 1.90913 1.93325 Alpha virt. eigenvalues -- 1.96510 1.99682 2.03813 2.05709 2.09473 Alpha virt. eigenvalues -- 2.12434 2.20497 2.21013 2.28216 2.32919 Alpha virt. eigenvalues -- 2.34064 2.39516 2.45963 2.54617 2.58319 Alpha virt. eigenvalues -- 2.64392 2.67094 2.70270 2.94945 3.06510 Alpha virt. eigenvalues -- 3.17846 3.82154 3.98705 4.08640 4.23664 Alpha virt. eigenvalues -- 4.31645 4.46999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.173683 0.615767 0.301509 0.303189 -0.014672 -0.011933 2 O 0.615767 8.081129 -0.093842 -0.097175 0.007839 0.003319 3 N 0.301509 -0.093842 6.962683 -0.122021 0.006596 0.000148 4 N 0.303189 -0.097175 -0.122021 7.086405 0.298168 0.285476 5 H -0.014672 0.007839 0.006596 0.298168 0.384666 -0.021267 6 H -0.011933 0.003319 0.000148 0.285476 -0.021267 0.418923 7 C -0.033925 -0.013142 0.312178 0.004286 -0.000152 -0.000218 8 H -0.001870 0.024089 -0.035720 0.000890 -0.000039 -0.000070 9 H 0.001531 0.000611 -0.049084 0.000028 0.000005 0.000002 10 H 0.001818 0.000526 -0.046240 -0.000118 0.000003 -0.000012 11 C -0.024903 0.002881 0.291408 -0.005732 0.000008 0.002497 12 H -0.001929 -0.000037 -0.047818 0.000259 0.000027 0.001402 13 H -0.007319 0.000023 -0.034067 0.012119 0.000060 -0.003084 14 H 0.002321 -0.000055 -0.038380 0.000136 -0.000003 0.000040 7 8 9 10 11 12 1 C -0.033925 -0.001870 0.001531 0.001818 -0.024903 -0.001929 2 O -0.013142 0.024089 0.000611 0.000526 0.002881 -0.000037 3 N 0.312178 -0.035720 -0.049084 -0.046240 0.291408 -0.047818 4 N 0.004286 0.000890 0.000028 -0.000118 -0.005732 0.000259 5 H -0.000152 -0.000039 0.000005 0.000003 0.000008 0.000027 6 H -0.000218 -0.000070 0.000002 -0.000012 0.002497 0.001402 7 C 4.977031 0.369957 0.378468 0.373733 -0.052787 0.001319 8 H 0.369957 0.478608 -0.023081 -0.023912 0.004826 -0.000149 9 H 0.378468 -0.023081 0.584999 -0.047141 -0.000448 0.004012 10 H 0.373733 -0.023912 -0.047141 0.596749 -0.003278 -0.001093 11 C -0.052787 0.004826 -0.000448 -0.003278 4.994396 0.372707 12 H 0.001319 -0.000149 0.004012 -0.001093 0.372707 0.596827 13 H 0.004136 -0.000208 -0.000250 0.000384 0.370561 -0.039145 14 H -0.004415 0.000026 -0.002467 0.007536 0.376006 -0.042283 13 14 1 C -0.007319 0.002321 2 O 0.000023 -0.000055 3 N -0.034067 -0.038380 4 N 0.012119 0.000136 5 H 0.000060 -0.000003 6 H -0.003084 0.000040 7 C 0.004136 -0.004415 8 H -0.000208 0.000026 9 H -0.000250 -0.002467 10 H 0.000384 0.007536 11 C 0.370561 0.376006 12 H -0.039145 -0.042283 13 H 0.543233 -0.020012 14 H -0.020012 0.562012 Mulliken atomic charges: 1 1 C 0.696733 2 O -0.531933 3 N -0.407350 4 N -0.765909 5 H 0.338763 6 H 0.324778 7 C -0.316468 8 H 0.206654 9 H 0.152814 10 H 0.141047 11 C -0.328139 12 H 0.155902 13 H 0.173570 14 H 0.159539 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.696733 2 O -0.531933 3 N -0.407350 4 N -0.102369 5 H 0.000000 6 H 0.000000 7 C 0.184048 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.160871 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.323966 2 O -0.822936 3 N -0.767548 4 N -0.665801 5 H 0.211578 6 H 0.180949 7 C 0.330170 8 H 0.068647 9 H -0.051023 10 H -0.059843 11 C 0.339275 12 H -0.070557 13 H 0.004416 14 H -0.021291 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.323966 2 O -0.822936 3 N -0.767548 4 N -0.273275 5 H 0.000000 6 H 0.000000 7 C 0.287951 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.251842 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.1166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6987 Y= 3.1642 Z= 1.3621 Tot= 3.8410 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3474 YY= -37.2106 ZZ= -37.0022 XY= -4.5513 XZ= -2.1476 YZ= 1.4052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5060 YY= -1.3572 ZZ= -1.1488 XY= -4.5513 XZ= -2.1476 YZ= 1.4052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.1156 YYY= 6.6324 ZZZ= 1.2941 XYY= 4.0216 XXY= 6.6147 XXZ= 3.3704 XZZ= -0.9868 YZZ= -0.3177 YYZ= 3.5886 XYZ= -2.8835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.4674 YYYY= -288.9187 ZZZZ= -49.9694 XXXY= -12.4147 XXXZ= -9.7000 YYYX= -10.0632 YYYZ= 4.8273 ZZZX= -0.8094 ZZZY= 2.5055 XXYY= -121.0554 XXZZ= -75.5360 YYZZ= -56.5998 XXYZ= 4.2212 YYXZ= -5.1773 ZZXY= 0.9339 N-N= 2.530000358457D+02 E-N=-1.214509279397D+03 KE= 3.010356517762D+02 Exact polarizability: 58.459 0.407 52.769 0.221 1.603 33.050 Approx polarizability: 76.772 5.640 76.953 1.151 2.471 45.905 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058731 0.000120496 0.000607313 2 8 0.000013188 -0.000091544 -0.000777149 3 7 -0.000075414 -0.000098122 -0.000637104 4 7 0.000082882 0.000191342 -0.000885805 5 1 0.000043243 -0.000053510 0.000520933 6 1 -0.000108154 -0.000113122 0.000384952 7 6 0.000045255 -0.000014142 0.000621659 8 1 0.000006300 0.000018442 0.000166278 9 1 -0.000158978 -0.000088980 -0.000219792 10 1 0.000173433 0.000071278 -0.000190431 11 6 0.000051777 0.000158992 0.000613127 12 1 -0.000035945 -0.000088694 -0.000280644 13 1 -0.000139177 0.000060804 0.000053507 14 1 0.000160321 -0.000073240 0.000023156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885805 RMS 0.000301443 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= 2.4165468736D-04 Isotropic polarizability= 48.12 Bohr**3. 1 2 3 1 0.584493D+02 2 0.415030D+00 0.528149D+02 3 0.316864D+00 0.165363D+01 0.330967D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.0707302389D-05 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 11 D= 4.4845117766D-04 Max difference in off-diagonal hyperpolarizabilities= 8.5944931592D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.491350D+02 K= 2 block: 1 2 1 -0.266184D+02 2 0.597630D+02 0.511291D+02 K= 3 block: 1 2 3 1 -0.572393D+01 2 0.422307D+01 0.235760D+02 3 0.508332D+02 0.271265D+02 0.251970D+02 Full mass-weighted force constant matrix: Low frequencies --- -10.3448 -7.7783 -3.5312 0.0006 0.0007 0.0009 Low frequencies --- 88.2555 133.1475 153.1159 Diagonal vibrational polarizability: 20.3837362 21.0987099 19.0484644 Diagonal vibrational hyperpolarizability: -63.6878629 62.8590207 56.4213950 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 -- 88.2364 133.1386 153.1077 Red. masses -- 1.6641 1.9374 1.3952 Frc consts -- 0.0076 0.0202 0.0193 IR Inten -- 1.8704 5.0451 1.4178 Raman Activ -- 0.6409 0.2349 0.9203 Depolar (P) -- 0.6934 0.5563 0.5341 Depolar (U) -- 0.8190 0.7149 0.6963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 0.01 2 8 -0.01 0.00 0.12 0.01 0.00 0.09 0.02 0.00 0.08 3 7 0.01 -0.01 -0.16 0.00 0.00 0.12 -0.01 0.02 -0.01 4 7 0.02 0.00 -0.03 0.00 0.00 -0.14 -0.05 -0.01 -0.10 5 1 0.03 0.03 0.08 0.00 0.02 -0.14 -0.04 -0.06 -0.12 6 1 0.08 0.08 -0.17 -0.02 0.09 -0.24 -0.12 0.01 -0.09 7 6 0.00 -0.01 -0.04 0.00 -0.02 -0.16 -0.01 0.01 -0.05 8 1 0.01 -0.02 -0.43 -0.02 0.00 0.15 0.00 0.00 -0.20 9 1 -0.31 -0.19 0.19 0.36 0.04 -0.40 -0.08 -0.09 0.01 10 1 0.30 0.20 0.19 -0.33 -0.13 -0.42 0.06 0.13 0.01 11 6 -0.02 0.01 0.08 -0.01 0.01 0.10 0.06 -0.01 0.06 12 1 -0.37 0.00 0.16 -0.24 0.12 0.09 0.53 -0.29 0.09 13 1 0.14 0.01 -0.12 0.10 -0.05 -0.13 -0.13 0.17 0.52 14 1 0.15 0.06 0.40 0.11 -0.03 0.31 -0.18 0.07 -0.37 4 5 6 A A A Frequencies -- 193.6002 318.4809 392.8875 Red. masses -- 1.6553 2.9623 2.1106 Frc consts -- 0.0366 0.1770 0.1920 IR Inten -- 6.0052 9.3084 13.7205 Raman Activ -- 0.2633 0.7106 0.7171 Depolar (P) -- 0.7395 0.6873 0.6757 Depolar (U) -- 0.8503 0.8147 0.8065 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 0.00 -0.06 0.00 0.08 0.02 0.00 2 8 0.00 0.00 -0.02 -0.17 0.01 0.02 0.12 0.00 0.03 3 7 0.00 0.00 0.20 0.00 -0.11 0.00 0.04 0.01 -0.03 4 7 0.01 0.01 -0.02 0.17 0.10 -0.05 0.08 0.05 -0.02 5 1 0.00 0.01 -0.10 0.11 0.19 -0.25 0.06 -0.05 -0.29 6 1 -0.03 0.00 0.01 0.14 -0.14 0.29 -0.11 -0.22 0.43 7 6 0.00 -0.02 -0.05 0.19 0.05 0.00 -0.13 -0.14 0.01 8 1 0.01 -0.04 -0.59 0.36 -0.06 0.02 -0.34 0.00 0.03 9 1 -0.20 -0.43 0.12 0.20 0.18 -0.02 -0.13 -0.25 0.01 10 1 0.20 0.38 0.09 0.17 0.17 -0.02 -0.14 -0.32 0.01 11 6 -0.02 0.01 -0.08 -0.18 -0.03 0.02 -0.13 0.09 0.00 12 1 -0.01 0.22 -0.18 -0.07 -0.11 0.04 -0.14 0.07 0.01 13 1 -0.04 -0.12 -0.21 -0.38 -0.08 0.21 -0.32 -0.02 0.10 14 1 -0.02 -0.09 -0.09 -0.27 0.17 -0.15 -0.17 0.29 -0.08 7 8 9 A A A Frequencies -- 445.7494 514.5059 594.8989 Red. masses -- 1.1742 3.2133 3.9277 Frc consts -- 0.1375 0.5012 0.8190 IR Inten -- 29.7076 8.5680 41.3211 Raman Activ -- 2.2910 1.1203 1.1801 Depolar (P) -- 0.6386 0.4991 0.6873 Depolar (U) -- 0.7794 0.6659 0.8146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.08 0.10 0.03 -0.04 0.11 -0.07 2 8 -0.01 0.00 0.03 -0.09 0.19 -0.02 0.25 0.02 0.01 3 7 -0.02 0.00 -0.03 0.14 -0.07 -0.02 -0.07 -0.10 0.02 4 7 -0.04 0.02 -0.01 -0.18 -0.07 0.01 -0.14 0.22 -0.05 5 1 -0.08 -0.14 -0.47 -0.06 -0.50 0.03 0.00 0.03 0.66 6 1 -0.35 -0.32 0.62 -0.51 0.16 -0.14 0.04 -0.02 0.21 7 6 0.02 0.04 -0.01 0.16 -0.15 0.02 0.06 -0.03 0.00 8 1 0.08 0.00 -0.02 0.10 -0.12 0.03 0.25 -0.14 0.00 9 1 0.02 0.07 -0.01 0.15 -0.15 0.02 0.05 0.13 -0.01 10 1 0.02 0.08 -0.01 0.15 -0.20 0.02 0.07 0.15 0.01 11 6 0.08 -0.04 -0.01 -0.03 0.01 -0.01 -0.11 -0.21 0.01 12 1 -0.03 -0.01 0.00 -0.13 0.07 -0.01 -0.13 -0.18 0.00 13 1 0.18 -0.02 -0.12 -0.19 -0.14 0.00 -0.10 -0.22 -0.01 14 1 0.16 -0.15 0.15 -0.04 0.22 -0.03 -0.10 -0.19 0.03 10 11 12 A A A Frequencies -- 615.2945 773.6689 781.3008 Red. masses -- 1.5356 3.7524 4.7424 Frc consts -- 0.3425 1.3233 1.7056 IR Inten -- 145.3264 2.3724 92.7326 Raman Activ -- 4.3020 11.3214 1.0604 Depolar (P) -- 0.6465 0.1172 0.3080 Depolar (U) -- 0.7853 0.2098 0.4710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.13 0.17 0.07 -0.07 0.05 -0.06 0.49 2 8 0.08 0.01 -0.04 0.00 0.17 0.03 -0.01 0.00 -0.15 3 7 -0.02 -0.03 -0.05 -0.03 0.00 0.03 -0.01 0.00 -0.10 4 7 0.01 0.00 0.07 0.14 -0.17 0.01 0.02 0.03 -0.20 5 1 -0.16 0.28 -0.69 0.26 -0.57 0.03 0.22 -0.30 0.66 6 1 -0.17 0.40 -0.39 -0.12 -0.05 -0.04 -0.03 -0.19 0.18 7 6 0.00 0.01 -0.01 -0.16 0.18 -0.02 -0.05 0.05 -0.01 8 1 0.05 -0.02 0.00 -0.12 0.16 -0.02 -0.07 0.06 0.00 9 1 0.00 0.06 -0.01 -0.15 0.21 -0.02 -0.06 0.06 0.01 10 1 0.01 0.03 0.00 -0.15 0.24 -0.02 -0.04 -0.01 0.01 11 6 -0.04 -0.07 0.00 -0.10 -0.21 0.01 0.00 0.00 -0.01 12 1 -0.03 -0.08 0.00 -0.08 -0.21 0.01 0.02 -0.05 0.00 13 1 -0.04 -0.06 0.01 -0.06 -0.19 -0.01 0.05 0.05 -0.02 14 1 -0.05 -0.05 -0.01 -0.09 -0.26 0.03 0.01 -0.08 0.02 13 14 15 A A A Frequencies -- 1036.7564 1095.9684 1117.4045 Red. masses -- 2.2365 1.4314 1.6042 Frc consts -- 1.4163 1.0130 1.1801 IR Inten -- 34.9659 11.8460 68.0531 Raman Activ -- 8.4329 7.2231 4.7562 Depolar (P) -- 0.4661 0.7449 0.4934 Depolar (U) -- 0.6359 0.8538 0.6608 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.01 -0.02 0.01 0.00 -0.09 0.05 0.04 2 8 -0.04 -0.08 0.00 0.01 0.02 0.00 0.03 0.09 0.00 3 7 0.17 0.01 0.00 -0.01 0.07 -0.01 0.02 0.02 -0.02 4 7 -0.08 0.09 0.01 0.00 -0.03 -0.01 -0.03 -0.13 -0.03 5 1 -0.10 0.15 0.02 -0.04 0.09 -0.02 -0.18 0.45 -0.05 6 1 -0.08 0.10 0.00 0.12 -0.11 0.04 0.54 -0.46 0.12 7 6 -0.01 0.17 -0.01 0.12 0.00 0.01 0.00 0.00 0.02 8 1 -0.47 0.45 -0.05 -0.34 0.29 -0.05 0.03 -0.02 -0.03 9 1 -0.04 -0.22 0.04 0.09 -0.37 0.06 0.08 -0.05 -0.03 10 1 -0.05 -0.23 -0.03 0.03 -0.32 -0.05 -0.05 0.06 -0.03 11 6 0.04 -0.12 0.01 -0.12 -0.04 -0.01 0.04 -0.05 0.02 12 1 -0.16 0.01 0.00 0.16 -0.19 0.01 -0.09 0.12 -0.02 13 1 -0.26 -0.41 0.03 0.27 0.33 -0.03 -0.16 -0.24 0.01 14 1 0.02 0.25 -0.05 -0.08 -0.45 0.09 0.01 0.24 -0.06 16 17 18 A A A Frequencies -- 1143.1104 1183.7100 1283.7195 Red. masses -- 1.2279 1.3417 2.1851 Frc consts -- 0.9454 1.1076 2.1216 IR Inten -- 3.5386 3.1601 43.3018 Raman Activ -- 6.6300 2.6267 0.5716 Depolar (P) -- 0.7258 0.5645 0.4312 Depolar (U) -- 0.8411 0.7216 0.6025 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.18 -0.09 0.00 2 8 0.00 0.00 0.00 0.01 0.02 0.00 -0.02 0.03 0.00 3 7 0.00 -0.02 0.01 0.00 -0.01 0.09 0.14 -0.06 0.00 4 7 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.12 0.01 0.00 5 1 0.00 0.00 0.01 -0.04 0.09 -0.02 -0.26 0.52 -0.05 6 1 0.00 0.02 -0.01 0.07 -0.06 0.01 0.20 -0.13 0.04 7 6 -0.01 0.01 0.08 0.01 0.00 -0.11 -0.11 0.00 0.00 8 1 0.01 -0.01 -0.16 -0.04 0.04 0.22 0.15 -0.16 0.02 9 1 0.28 -0.26 -0.09 -0.39 0.33 0.13 -0.02 0.24 -0.08 10 1 -0.28 0.26 -0.14 0.38 -0.35 0.19 -0.05 0.28 0.03 11 6 0.01 0.00 -0.11 0.01 0.00 -0.08 -0.09 0.05 0.00 12 1 -0.26 -0.52 0.16 -0.18 -0.36 0.11 0.21 -0.14 0.02 13 1 0.03 0.26 0.20 0.02 0.19 0.14 0.16 0.22 -0.09 14 1 0.19 0.31 0.18 0.14 0.21 0.14 -0.04 -0.39 0.10 19 20 21 A A A Frequencies -- 1307.4909 1445.1565 1454.7504 Red. masses -- 5.4596 2.3186 1.1505 Frc consts -- 5.4991 2.8530 1.4345 IR Inten -- 42.4290 171.5374 7.5421 Raman Activ -- 1.6405 6.9294 7.4209 Depolar (P) -- 0.5902 0.2768 0.7485 Depolar (U) -- 0.7423 0.4336 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.01 0.19 -0.08 -0.01 -0.01 -0.02 0.00 2 8 -0.08 -0.09 -0.01 0.00 0.04 0.00 0.00 0.01 0.00 3 7 0.04 0.48 0.00 -0.19 0.00 -0.01 0.00 0.03 0.00 4 7 -0.01 0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.09 0.04 -0.11 0.29 0.02 0.00 0.01 0.02 6 1 -0.05 0.04 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 7 6 0.01 -0.22 0.00 0.10 -0.03 0.01 -0.06 0.08 -0.01 8 1 0.27 -0.36 0.07 -0.22 0.17 -0.08 0.55 -0.30 0.06 9 1 0.07 0.32 -0.09 -0.17 0.01 0.16 0.09 -0.48 -0.04 10 1 0.12 0.31 0.09 -0.17 -0.06 -0.18 0.09 -0.44 0.10 11 6 -0.05 -0.22 -0.02 0.11 0.07 0.00 0.01 0.03 0.00 12 1 -0.23 -0.22 0.04 -0.35 -0.13 0.15 -0.06 -0.16 0.08 13 1 -0.15 -0.20 0.12 -0.40 -0.36 0.10 -0.17 -0.15 0.00 14 1 0.01 0.07 0.04 -0.01 -0.32 -0.14 -0.01 -0.23 0.00 22 23 24 A A A Frequencies -- 1500.9006 1527.6278 1528.8072 Red. masses -- 1.2916 1.0475 1.0548 Frc consts -- 1.7143 1.4402 1.4525 IR Inten -- 58.2301 12.6656 13.7108 Raman Activ -- 13.9752 13.2926 23.8596 Depolar (P) -- 0.7452 0.7488 0.7421 Depolar (U) -- 0.8540 0.8564 0.8520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 2 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.06 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 4 7 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 1 0.05 -0.11 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 6 1 0.02 0.00 -0.02 0.00 0.00 -0.01 0.03 -0.02 0.01 7 6 -0.02 -0.03 0.00 0.03 0.00 -0.05 -0.01 0.00 -0.02 8 1 -0.24 0.11 0.02 0.02 0.01 0.61 -0.06 0.04 0.27 9 1 0.20 0.17 -0.14 -0.27 -0.39 0.20 0.09 -0.19 -0.05 10 1 0.20 0.22 0.14 -0.10 0.37 -0.12 0.16 0.17 0.11 11 6 0.01 0.09 -0.01 -0.02 0.00 -0.01 0.01 0.01 0.05 12 1 0.09 -0.42 0.18 0.28 -0.01 -0.06 -0.19 -0.28 0.17 13 1 -0.35 -0.38 -0.13 -0.12 -0.10 -0.01 0.35 -0.04 -0.44 14 1 0.05 -0.41 0.12 0.14 0.07 0.25 -0.27 0.20 -0.48 25 26 27 A A A Frequencies -- 1537.7086 1564.3795 1660.5749 Red. masses -- 1.0496 1.2390 1.2020 Frc consts -- 1.4622 1.7865 1.9529 IR Inten -- 14.0850 44.2311 123.4881 Raman Activ -- 7.8769 20.1617 6.2736 Depolar (P) -- 0.7269 0.7036 0.7264 Depolar (U) -- 0.8418 0.8260 0.8415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 0.05 0.00 0.06 0.03 0.02 2 8 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 3 7 0.00 0.02 0.01 0.10 0.00 0.00 -0.02 0.00 0.00 4 7 0.00 0.00 0.00 0.01 -0.01 0.00 -0.07 0.06 0.02 5 1 0.01 -0.04 -0.02 0.03 -0.09 -0.02 0.05 -0.55 -0.36 6 1 0.04 -0.01 0.00 0.04 -0.02 0.00 0.71 -0.12 -0.14 7 6 0.03 0.00 0.02 0.02 0.00 0.00 0.00 0.01 0.00 8 1 0.13 -0.07 -0.28 0.13 -0.08 0.06 0.02 0.00 0.00 9 1 -0.26 0.18 0.18 -0.40 0.06 0.26 0.03 -0.03 -0.02 10 1 -0.32 -0.22 -0.24 -0.36 0.09 -0.29 0.03 -0.03 0.02 11 6 -0.03 0.02 0.02 0.02 0.02 0.00 0.00 0.00 0.00 12 1 0.36 -0.32 0.07 -0.44 -0.02 0.10 -0.01 0.04 -0.02 13 1 0.07 -0.25 -0.42 0.02 0.14 0.13 -0.04 0.00 0.06 14 1 0.03 0.25 0.07 -0.18 -0.37 -0.29 0.02 -0.01 0.03 28 29 30 A A A Frequencies -- 1793.1289 2999.5376 3025.1256 Red. masses -- 6.7796 1.0542 1.0415 Frc consts -- 12.8433 5.5884 5.6158 IR Inten -- 361.6961 67.2095 70.5884 Raman Activ -- 5.3379 102.1555 156.4834 Depolar (P) -- 0.1575 0.1961 0.0577 Depolar (U) -- 0.2721 0.3279 0.1091 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.54 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.13 -0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 7 -0.07 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.01 -0.09 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.13 0.56 0.19 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.17 -0.13 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.04 0.00 0.01 0.00 0.00 -0.05 0.01 -0.01 8 1 0.11 -0.02 0.01 0.02 0.03 0.00 -0.13 -0.21 0.00 9 1 0.06 -0.16 -0.03 -0.05 -0.01 -0.09 0.40 0.06 0.64 10 1 0.06 -0.14 0.06 -0.06 0.00 0.08 0.34 -0.01 -0.47 11 6 -0.01 0.00 0.00 -0.02 -0.04 -0.05 0.00 -0.01 -0.01 12 1 0.05 0.05 -0.05 0.16 0.34 0.85 0.03 0.06 0.13 13 1 0.03 0.02 -0.01 -0.13 0.13 -0.12 -0.01 0.01 -0.01 14 1 -0.01 0.06 0.02 0.20 -0.01 -0.13 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3069.1001 3087.3798 3141.3551 Red. masses -- 1.1035 1.0829 1.1008 Frc consts -- 6.1243 6.0814 6.4005 IR Inten -- 51.5256 26.1522 11.7638 Raman Activ -- 93.4926 81.1258 46.9586 Depolar (P) -- 0.6956 0.3342 0.7081 Depolar (U) -- 0.8205 0.5010 0.8291 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 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 -0.01 0.01 0.09 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.02 -0.04 0.02 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.34 -0.05 -0.49 -0.04 -0.01 -0.07 0.00 0.00 -0.01 10 1 0.49 0.00 -0.62 0.02 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.04 0.01 -0.07 0.08 -0.04 0.03 12 1 0.00 -0.01 -0.01 0.06 0.10 0.25 0.00 -0.04 -0.08 13 1 -0.02 0.02 -0.02 0.25 -0.24 0.18 -0.55 0.55 -0.45 14 1 0.07 0.00 -0.03 -0.76 0.05 0.42 -0.36 0.02 0.22 34 35 36 A A A Frequencies -- 3189.6556 3557.9171 3664.9758 Red. masses -- 1.0952 1.0481 1.0985 Frc consts -- 6.5649 7.8174 8.6938 IR Inten -- 0.9043 16.3656 21.7090 Raman Activ -- 34.2105 101.0319 55.3896 Depolar (P) -- 0.5515 0.1186 0.7183 Depolar (U) -- 0.7109 0.2120 0.8361 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 0.00 0.00 4 7 0.00 0.00 0.00 -0.03 0.03 0.03 -0.07 -0.05 -0.02 5 1 0.00 0.00 0.00 0.61 0.17 -0.07 0.74 0.19 -0.11 6 1 0.00 0.00 0.00 -0.23 -0.60 -0.42 0.18 0.48 0.36 7 6 -0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.52 0.82 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.09 -0.01 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 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 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 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 7 and mass 14.00307 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 88.06366 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 357.62309 515.36806 845.26902 X 0.99638 -0.08477 -0.00696 Y 0.08479 0.99639 0.00374 Z 0.00662 -0.00432 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24219 0.16806 0.10247 Rotational constants (GHZ): 5.04649 3.50185 2.13511 Zero-point vibrational energy 316538.5 (Joules/Mol) 75.65453 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 126.95 191.56 220.29 278.55 458.22 (Kelvin) 565.28 641.33 740.26 855.93 885.27 1113.14 1124.12 1491.66 1576.85 1607.69 1644.68 1703.09 1846.98 1881.19 2079.26 2093.06 2159.46 2197.91 2199.61 2212.42 2250.79 2389.19 2579.91 4315.66 4352.48 4415.75 4442.05 4519.70 4589.20 5119.04 5273.08 Zero-point correction= 0.120563 (Hartree/Particle) Thermal correction to Energy= 0.127895 Thermal correction to Enthalpy= 0.128839 Thermal correction to Gibbs Free Energy= 0.089484 Sum of electronic and zero-point Energies= -303.756813 Sum of electronic and thermal Energies= -303.749482 Sum of electronic and thermal Enthalpies= -303.748537 Sum of electronic and thermal Free Energies= -303.787892 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.255 24.951 82.829 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.339 Rotational 0.889 2.981 26.546 Vibrational 78.478 18.989 16.944 Vibration 1 0.601 1.957 3.699 Vibration 2 0.613 1.920 2.900 Vibration 3 0.619 1.899 2.633 Vibration 4 0.635 1.849 2.193 Vibration 5 0.705 1.638 1.318 Vibration 6 0.760 1.485 0.989 Vibration 7 0.805 1.370 0.809 Vibration 8 0.870 1.218 0.623 Vibration 9 0.953 1.043 0.459 Vibration 10 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot 0.692232D-41 -41.159748 -94.773823 Total V=0 0.197397D+15 14.295340 32.916237 Vib (Bot) 0.150829D-53 -53.821514 -123.928616 Vib (Bot) 1 0.233087D+01 0.367518 0.846242 Vib (Bot) 2 0.153001D+01 0.184694 0.425273 Vib (Bot) 3 0.132316D+01 0.121611 0.280020 Vib (Bot) 4 0.103242D+01 0.013855 0.031903 Vib (Bot) 5 0.590782D+00 -0.228572 -0.526308 Vib (Bot) 6 0.456007D+00 -0.341029 -0.785248 Vib (Bot) 7 0.386041D+00 -0.413367 -0.951812 Vib (Bot) 8 0.315303D+00 -0.501271 -1.154220 Vib (Bot) 9 0.252316D+00 -0.598055 -1.377072 Vib (Bot) 10 0.238855D+00 -0.621865 -1.431897 Vib (V=0) 0.430105D+02 1.633574 3.761444 Vib (V=0) 1 0.288390D+01 0.459980 1.059142 Vib (V=0) 2 0.210963D+01 0.324207 0.746515 Vib (V=0) 3 0.191448D+01 0.282050 0.649444 Vib (V=0) 4 0.164712D+01 0.216725 0.499028 Vib (V=0) 5 0.127397D+01 0.105158 0.242135 Vib (V=0) 6 0.117671D+01 0.070671 0.162726 Vib (V=0) 7 0.113169D+01 0.053726 0.123709 Vib (V=0) 8 0.109111D+01 0.037870 0.087200 Vib (V=0) 9 0.106006D+01 0.025329 0.058322 Vib (V=0) 10 0.105412D+01 0.022891 0.052709 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324826D+08 7.511650 17.296214 Rotational 0.141291D+06 5.150115 11.858579 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004523 0.000000559 -0.000009512 2 8 0.000002496 0.000004278 -0.000004128 3 7 -0.000003171 0.000000960 0.000013528 4 7 0.000002481 -0.000002167 -0.000004941 5 1 0.000005951 0.000000025 -0.000001738 6 1 0.000003272 -0.000000831 0.000001830 7 6 0.000003649 0.000000030 0.000002063 8 1 -0.000003051 0.000003117 -0.000001648 9 1 -0.000003652 0.000001056 -0.000001730 10 1 -0.000005738 0.000002395 -0.000000907 11 6 -0.000005614 -0.000005267 -0.000002535 12 1 0.000001306 -0.000000149 0.000002061 13 1 0.000000519 -0.000002560 0.000004802 14 1 -0.000002968 -0.000001448 0.000002855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013528 RMS 0.000003940 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000005( 1) 0.000001( 15) -0.000010( 29) 2 O 0.000002( 2) 0.000004( 16) -0.000004( 30) 3 N -0.000003( 3) 0.000001( 17) 0.000014( 31) 4 N 0.000002( 4) -0.000002( 18) -0.000005( 32) 5 H 0.000006( 5) 0.000000( 19) -0.000002( 33) 6 H 0.000003( 6) -0.000001( 20) 0.000002( 34) 7 C 0.000004( 7) 0.000000( 21) 0.000002( 35) 8 H -0.000003( 8) 0.000003( 22) -0.000002( 36) 9 H -0.000004( 9) 0.000001( 23) -0.000002( 37) 10 H -0.000006( 10) 0.000002( 24) -0.000001( 38) 11 C -0.000006( 11) -0.000005( 25) -0.000003( 39) 12 H 0.000001( 12) 0.000000( 26) 0.000002( 40) 13 H 0.000001( 13) -0.000003( 27) 0.000005( 41) 14 H -0.000003( 14) -0.000001( 28) 0.000003( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000013528 RMS 0.000003940 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 --- 0.00052 0.00088 0.00292 0.00415 0.01078 Eigenvalues --- 0.01269 0.01485 0.03189 0.03704 0.06008 Eigenvalues --- 0.07173 0.07266 0.07718 0.08741 0.10333 Eigenvalues --- 0.11588 0.11905 0.13190 0.13801 0.15549 Eigenvalues --- 0.20702 0.22080 0.27201 0.30003 0.41659 Eigenvalues --- 0.48933 0.64981 0.73905 0.76272 0.78296 Eigenvalues --- 0.83568 0.89433 0.94284 1.05392 1.14478 Eigenvalues --- 1.57653 Angle between quadratic step and forces= 77.89 degrees. Linear search not attempted -- first point. TrRot= -0.000059 -0.000015 -0.000086 -0.717710 0.000139 0.717701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.89914 0.00000 0.00000 -0.00006 -0.00010 0.89904 Y1 -1.17385 0.00000 0.00000 -0.00009 -0.00013 -1.17398 Z1 0.23196 -0.00001 0.00000 -0.00021 -0.00050 0.23146 X2 3.20906 0.00000 0.00000 0.00004 0.00001 3.20908 Y2 -1.19998 0.00000 0.00000 -0.00009 -0.00017 -1.20015 Z2 0.42821 0.00000 0.00000 -0.00137 -0.00190 0.42631 X3 -0.47813 0.00000 0.00000 -0.00038 -0.00046 -0.47858 Y3 0.99232 0.00000 0.00000 0.00010 0.00011 0.99242 Z3 -0.21968 0.00001 0.00000 0.00181 0.00186 -0.21782 X4 -0.51342 0.00000 0.00000 0.00006 0.00001 -0.51340 Y4 -3.40726 0.00000 0.00000 -0.00025 -0.00029 -3.40756 Z4 0.34961 0.00000 0.00000 -0.00043 -0.00078 0.34883 X5 0.58389 0.00001 0.00000 0.00069 0.00069 0.58459 Y5 -4.85192 0.00000 0.00000 -0.00038 -0.00049 -4.85241 Z5 0.95676 0.00000 0.00000 -0.00184 -0.00243 0.95433 X6 -2.20769 0.00000 0.00000 0.00098 0.00102 -2.20667 Y6 -3.34032 0.00000 0.00000 -0.00062 -0.00073 -3.34106 Z6 1.23592 0.00000 0.00000 0.00138 0.00122 1.23714 X7 0.80582 0.00000 0.00000 -0.00012 -0.00017 0.80565 Y7 3.41789 0.00000 0.00000 0.00000 -0.00001 3.41787 Z7 -0.13732 0.00000 0.00000 0.00054 0.00069 -0.13664 X8 2.80373 0.00000 0.00000 -0.00051 -0.00052 2.80321 Y8 3.07587 0.00000 0.00000 0.00021 0.00015 3.07602 Z8 0.22065 0.00000 0.00000 0.00288 0.00279 0.22343 X9 0.03064 0.00000 0.00000 -0.00168 -0.00156 0.02908 Y9 4.62139 0.00000 0.00000 0.00149 0.00135 4.62275 Z9 1.36755 0.00000 0.00000 -0.00150 -0.00116 1.36638 X10 0.59725 -0.00001 0.00000 0.00184 0.00161 0.59886 Y10 4.41883 0.00000 0.00000 -0.00169 -0.00153 4.41729 Z10 -1.94329 0.00000 0.00000 -0.00066 -0.00041 -1.94370 X11 -3.17900 -0.00001 0.00000 -0.00010 -0.00022 -3.17922 Y11 1.00556 -0.00001 0.00000 0.00033 0.00041 1.00597 Z11 -0.69639 0.00000 0.00000 0.00008 0.00042 -0.69596 X12 -4.30637 0.00000 0.00000 -0.00089 -0.00083 -4.30721 Y12 1.26827 0.00000 0.00000 0.00361 0.00354 1.27180 Z12 1.03506 0.00000 0.00000 -0.00097 -0.00048 1.03457 X13 -3.75573 0.00000 0.00000 -0.00016 -0.00039 -3.75612 Y13 -0.75039 0.00000 0.00000 -0.00097 -0.00080 -0.75119 Z13 -1.61747 0.00000 0.00000 0.00268 0.00292 -1.61455 X14 -3.63318 0.00000 0.00000 0.00114 0.00089 -3.63229 Y14 2.56523 0.00000 0.00000 -0.00160 -0.00140 2.56383 Z14 -1.97982 0.00000 0.00000 -0.00276 -0.00223 -1.98206 Item Value Threshold Converged? 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Job cpu time: 0 days 1 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 09:48:56 2010.