Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10988. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ks4817\Desktop\3rdyearlab\KS_V(CO)6_opt_631g_freq.chk Default route: MaxDisk=10GB ------------------------------------------------------ # freq b3lyp/gen geom=connectivity gfinput pseudo=read ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------ V(CO)6 Optimization Freq ------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 0. 1.95355 O 0. 0. 3.11954 C 0. 1.95355 0. O 0. 3.11954 0. C 0. 0. -1.95355 O 0. 0. -3.11954 C 0. -1.95355 0. O 0. -3.11954 0. C -1.95355 0. 0. O -3.11954 0. 0. C 1.95355 0. 0. O 3.11954 0. 0. V 0. 0. 0. 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.953554 2 8 0 0.000000 0.000000 3.119536 3 6 0 0.000000 1.953554 0.000000 4 8 0 0.000000 3.119536 0.000000 5 6 0 0.000000 0.000000 -1.953554 6 8 0 0.000000 0.000000 -3.119536 7 6 0 0.000000 -1.953554 0.000000 8 8 0 0.000000 -3.119536 0.000000 9 6 0 -1.953554 0.000000 0.000000 10 8 0 -3.119536 0.000000 0.000000 11 6 0 1.953554 0.000000 0.000000 12 8 0 3.119536 0.000000 0.000000 13 23 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.165982 0.000000 3 C 2.762743 3.680744 0.000000 4 O 3.680744 4.411690 1.165982 0.000000 5 C 3.907108 5.073090 2.762743 3.680744 0.000000 6 O 5.073090 6.239072 3.680744 4.411690 1.165982 7 C 2.762743 3.680744 3.907108 5.073090 2.762743 8 O 3.680744 4.411690 5.073090 6.239072 3.680744 9 C 2.762743 3.680744 2.762743 3.680744 2.762743 10 O 3.680744 4.411690 3.680744 4.411690 3.680744 11 C 2.762743 3.680744 2.762743 3.680744 2.762743 12 O 3.680744 4.411690 3.680744 4.411690 3.680744 13 V 1.953554 3.119536 1.953554 3.119536 1.953554 6 7 8 9 10 6 O 0.000000 7 C 3.680744 0.000000 8 O 4.411690 1.165982 0.000000 9 C 3.680744 2.762743 3.680744 0.000000 10 O 4.411690 3.680744 4.411690 1.165982 0.000000 11 C 3.680744 2.762743 3.680744 3.907108 5.073090 12 O 4.411690 3.680744 4.411690 5.073090 6.239072 13 V 3.119536 1.953554 3.119536 1.953554 3.119536 11 12 13 11 C 0.000000 12 O 1.165982 0.000000 13 V 1.953554 3.119536 0.000000 Stoichiometry C6O6V(1-) Framework group OH[O(V),3C4(OC.CO)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.953554 2 8 0 0.000000 0.000000 3.119536 3 6 0 0.000000 1.953554 0.000000 4 8 0 0.000000 3.119536 0.000000 5 6 0 0.000000 0.000000 -1.953554 6 8 0 0.000000 0.000000 -3.119536 7 6 0 0.000000 -1.953554 0.000000 8 8 0 0.000000 -3.119536 0.000000 9 6 0 -1.953554 0.000000 0.000000 10 8 0 -3.119536 0.000000 0.000000 11 6 0 1.953554 0.000000 0.000000 12 8 0 3.119536 0.000000 0.000000 13 23 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6271734 0.6271734 0.6271734 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 6 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 8 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 23 13 D and up 1 296.4487582 -10.00000000 0.00000000 2 53.5015052 -54.89098080 0.00000000 2 13.3204510 -9.70105860 0.00000000 S - D 0 93.2193654 3.00000000 0.00000000 1 71.1029567 22.53456890 0.00000000 2 33.8766993 216.56340090 0.00000000 2 6.8691200 252.68225380 0.00000000 2 6.4804722 -176.26716540 0.00000000 P - D 0 52.0953977 5.00000000 0.00000000 1 65.6778411 5.70035550 0.00000000 2 27.4703764 182.90542740 0.00000000 2 6.2352020 117.27562260 0.00000000 2 5.8139909 -78.58291340 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1493000000D+01 -0.6092219511D-01 0.5570000000D+00 -0.3977911095D+00 0.9750000000D-01 0.1189133888D+01 S 3 1.00 0.000000000000 0.4590000000D+01 -0.4277302118D+00 0.1493000000D+01 0.7069691196D+00 0.5570000000D+00 0.5895813163D+00 S 1 1.00 0.000000000000 0.3420000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1376000000D+02 -0.4823120145D-01 0.1712000000D+01 0.6141161185D+00 0.5587000000D+00 0.4838342146D+00 P 1 1.00 0.000000000000 0.5900000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1800000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.2570000000D+02 0.3310329953D-01 0.6530000000D+01 0.1795752975D+00 0.2078000000D+01 0.4373061938D+00 0.6243000000D+00 0.5984859915D+00 D 1 1.00 0.000000000000 0.1542000000D+00 0.1000000000D+01 **** There are 57 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of B1G symmetry. There are 16 symmetry adapted cartesian basis functions of B2G symmetry. There are 16 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 31 symmetry adapted cartesian basis functions of B2U symmetry. There are 31 symmetry adapted cartesian basis functions of B3U symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of B1G symmetry. There are 16 symmetry adapted basis functions of B2G symmetry. There are 16 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of B1U symmetry. There are 29 symmetry adapted basis functions of B2U symmetry. There are 29 symmetry adapted basis functions of B3U symmetry. 190 basis functions, 388 primitive gaussians, 204 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 764.7725018018 Hartrees. NAtoms= 13 NActive= 13 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1486 LenP2D= 6732. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 2.94D-03 NBF= 49 16 16 16 6 29 29 29 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 49 16 16 16 6 29 29 29 ExpMin= 1.80D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (A2G) (T1G) (T1G) (T1G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=185937873. 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. EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -751.473285231 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0605 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 190 NBasis= 190 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 190 NOA= 49 NOB= 49 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.12242882D+02 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1486 LenP2D= 6732. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=185796540. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 5.76D-14 8.33D-09 XBig12= 3.45D+02 9.05D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.76D-14 8.33D-09 XBig12= 6.98D+01 1.79D+00. 12 vectors produced by pass 2 Test12= 5.76D-14 8.33D-09 XBig12= 4.29D+00 6.66D-01. 12 vectors produced by pass 3 Test12= 5.76D-14 8.33D-09 XBig12= 2.32D-01 1.04D-01. 12 vectors produced by pass 4 Test12= 5.76D-14 8.33D-09 XBig12= 5.93D-03 2.57D-02. 12 vectors produced by pass 5 Test12= 5.76D-14 8.33D-09 XBig12= 2.25D-04 4.69D-03. 12 vectors produced by pass 6 Test12= 5.76D-14 8.33D-09 XBig12= 2.06D-06 4.59D-04. 12 vectors produced by pass 7 Test12= 5.76D-14 8.33D-09 XBig12= 1.86D-08 5.16D-05. 10 vectors produced by pass 8 Test12= 5.76D-14 8.33D-09 XBig12= 1.56D-10 2.41D-06. 5 vectors produced by pass 9 Test12= 5.76D-14 8.33D-09 XBig12= 3.96D-13 1.31D-07. 2 vectors produced by pass 10 Test12= 5.76D-14 8.33D-09 XBig12= 1.86D-14 4.62D-08. 1 vectors produced by pass 11 Test12= 5.76D-14 8.33D-09 XBig12= 2.68D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 9.61D-16 Solved reduced A of dimension 114 with 12 vectors. Isotropic polarizability for W= 0.000000 128.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A1G) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (A2U) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (T2U) (T2U) (T2U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -19.06464 -19.06464 -19.06457 -19.06457 -19.06457 Alpha occ. eigenvalues -- -19.06454 -10.13694 -10.13694 -10.13690 -10.13690 Alpha occ. eigenvalues -- -10.13690 -10.13686 -2.44529 -1.48671 -1.48671 Alpha occ. eigenvalues -- -1.48671 -0.96540 -0.96453 -0.96453 -0.96453 Alpha occ. eigenvalues -- -0.96425 -0.96425 -0.43388 -0.40232 -0.40232 Alpha occ. eigenvalues -- -0.40232 -0.39996 -0.39996 -0.32194 -0.30117 Alpha occ. eigenvalues -- -0.30117 -0.30117 -0.29822 -0.29822 -0.29822 Alpha occ. eigenvalues -- -0.28549 -0.28549 -0.28549 -0.27963 -0.27963 Alpha occ. eigenvalues -- -0.27963 -0.26109 -0.26109 -0.23067 -0.23067 Alpha occ. eigenvalues -- -0.23067 -0.04998 -0.04998 -0.04998 Alpha virt. eigenvalues -- 0.11592 0.11592 0.11592 0.12445 0.12445 Alpha virt. eigenvalues -- 0.12445 0.13798 0.13798 0.13798 0.16937 Alpha virt. eigenvalues -- 0.18750 0.18750 0.18750 0.19553 0.19553 Alpha virt. eigenvalues -- 0.19553 0.23123 0.23123 0.32578 0.32578 Alpha virt. eigenvalues -- 0.32578 0.46420 0.46420 0.53341 0.57763 Alpha virt. eigenvalues -- 0.57763 0.57763 0.62494 0.62494 0.62494 Alpha virt. eigenvalues -- 0.75178 0.75178 0.75178 0.79132 0.79132 Alpha virt. eigenvalues -- 0.79143 0.79143 0.79143 0.79506 0.82479 Alpha virt. eigenvalues -- 0.82479 0.82479 0.88196 0.88196 0.88196 Alpha virt. eigenvalues -- 0.94251 0.97595 0.97595 0.97651 0.97651 Alpha virt. eigenvalues -- 0.97651 1.01873 1.01873 1.01873 1.06953 Alpha virt. eigenvalues -- 1.09293 1.09293 1.09293 1.12021 1.12021 Alpha virt. eigenvalues -- 1.12021 1.14445 1.14445 1.14445 1.15302 Alpha virt. eigenvalues -- 1.15302 1.26809 1.26809 1.26809 1.27660 Alpha virt. eigenvalues -- 1.27660 1.27660 1.55743 1.55743 1.64495 Alpha virt. eigenvalues -- 1.65156 1.65653 1.65653 1.65669 1.65669 Alpha virt. eigenvalues -- 1.65669 1.66229 1.66705 1.66705 1.66705 Alpha virt. eigenvalues -- 1.68847 1.68847 1.68847 1.69893 1.69893 Alpha virt. eigenvalues -- 1.69893 1.72557 1.72557 1.72557 1.80534 Alpha virt. eigenvalues -- 1.80534 1.92698 1.92698 1.92698 1.93141 Alpha virt. eigenvalues -- 1.93141 1.93141 1.97922 1.97922 2.09013 Alpha virt. eigenvalues -- 2.09517 2.09517 2.10127 2.11363 2.11363 Alpha virt. eigenvalues -- 2.11363 2.13920 2.13920 2.13920 2.22706 Alpha virt. eigenvalues -- 2.22706 2.55003 2.55003 2.55003 2.61394 Alpha virt. eigenvalues -- 2.72952 2.72952 2.72952 2.73673 2.73673 Alpha virt. eigenvalues -- 2.73673 2.75105 2.75105 2.75105 2.80991 Alpha virt. eigenvalues -- 2.80991 2.80991 2.89520 2.89520 3.14535 Alpha virt. eigenvalues -- 3.17026 3.17026 3.17026 3.23477 3.23477 Alpha virt. eigenvalues -- 49.93063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.755665 0.609494 0.007206 -0.001852 -0.013288 0.000048 2 O 0.609494 7.749291 -0.001852 0.000028 0.000048 0.000000 3 C 0.007206 -0.001852 4.755665 0.609494 0.007206 -0.001852 4 O -0.001852 0.000028 0.609494 7.749291 -0.001852 0.000028 5 C -0.013288 0.000048 0.007206 -0.001852 4.755665 0.609494 6 O 0.000048 0.000000 -0.001852 0.000028 0.609494 7.749291 7 C 0.007206 -0.001852 -0.013288 0.000048 0.007206 -0.001852 8 O -0.001852 0.000028 0.000048 0.000000 -0.001852 0.000028 9 C 0.007206 -0.001852 0.007206 -0.001852 0.007206 -0.001852 10 O -0.001852 0.000028 -0.001852 0.000028 -0.001852 0.000028 11 C 0.007206 -0.001852 0.007206 -0.001852 0.007206 -0.001852 12 O -0.001852 0.000028 -0.001852 0.000028 -0.001852 0.000028 13 V 0.300016 -0.014645 0.300016 -0.014645 0.300016 -0.014645 7 8 9 10 11 12 1 C 0.007206 -0.001852 0.007206 -0.001852 0.007206 -0.001852 2 O -0.001852 0.000028 -0.001852 0.000028 -0.001852 0.000028 3 C -0.013288 0.000048 0.007206 -0.001852 0.007206 -0.001852 4 O 0.000048 0.000000 -0.001852 0.000028 -0.001852 0.000028 5 C 0.007206 -0.001852 0.007206 -0.001852 0.007206 -0.001852 6 O -0.001852 0.000028 -0.001852 0.000028 -0.001852 0.000028 7 C 4.755665 0.609494 0.007206 -0.001852 0.007206 -0.001852 8 O 0.609494 7.749291 -0.001852 0.000028 -0.001852 0.000028 9 C 0.007206 -0.001852 4.755665 0.609494 -0.013288 0.000048 10 O -0.001852 0.000028 0.609494 7.749291 0.000048 0.000000 11 C 0.007206 -0.001852 -0.013288 0.000048 4.755665 0.609494 12 O -0.001852 0.000028 0.000048 0.000000 0.609494 7.749291 13 V 0.300016 -0.014645 0.300016 -0.014645 0.300016 -0.014645 13 1 C 0.300016 2 O -0.014645 3 C 0.300016 4 O -0.014645 5 C 0.300016 6 O -0.014645 7 C 0.300016 8 O -0.014645 9 C 0.300016 10 O -0.014645 11 C 0.300016 12 O -0.014645 13 V 12.226335 Mulliken charges: 1 1 C 0.326651 2 O -0.336890 3 C 0.326651 4 O -0.336890 5 C 0.326651 6 O -0.336890 7 C 0.326651 8 O -0.336890 9 C 0.326651 10 O -0.336890 11 C 0.326651 12 O -0.336890 13 V -0.938562 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326651 2 O -0.336890 3 C 0.326651 4 O -0.336890 5 C 0.326651 6 O -0.336890 7 C 0.326651 8 O -0.336890 9 C 0.326651 10 O -0.336890 11 C 0.326651 12 O -0.336890 13 V -0.938562 APT charges: 1 1 C 1.278853 2 O -1.020196 3 C 1.278853 4 O -1.020196 5 C 1.278853 6 O -1.020196 7 C 1.278853 8 O -1.020196 9 C 1.278853 10 O -1.020196 11 C 1.278853 12 O -1.020196 13 V -2.551942 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.278853 2 O -1.020196 3 C 1.278853 4 O -1.020196 5 C 1.278853 6 O -1.020196 7 C 1.278853 8 O -1.020196 9 C 1.278853 10 O -1.020196 11 C 1.278853 12 O -1.020196 13 V -2.551942 Electronic spatial extent (au): = 2377.2152 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.9636 YY= -97.9636 ZZ= -97.9636 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1172.0623 YYYY= -1172.0623 ZZZZ= -1172.0623 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -308.7315 XXZZ= -308.7315 YYZZ= -308.7315 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.647725018018D+02 E-N=-3.296309127885D+03 KE= 7.085765141868D+02 Symmetry AG KE= 3.169932703497D+02 Symmetry B1G KE= 1.278832356251D+01 Symmetry B2G KE= 1.278832356251D+01 Symmetry B3G KE= 1.278832356251D+01 Symmetry AU KE= 7.277041488700D-33 Symmetry B1U KE= 1.177394243832D+02 Symmetry B2U KE= 1.177394243832D+02 Symmetry B3U KE= 1.177394243832D+02 Exact polarizability: 128.574 0.000 128.574 0.000 0.000 128.574 Approx polarizability: 302.327 0.000 302.327 0.000 0.000 302.327 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1486 LenP2D= 6732. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0008 0.0010 0.0011 12.9805 12.9805 12.9805 Low frequencies --- 52.6449 52.6449 52.6449 Diagonal vibrational polarizability: 30.4902222 30.4902214 30.4902218 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 T2U T2U T2U Frequencies -- 52.6449 52.6449 52.6449 Red. masses -- 15.2665 15.2665 15.2665 Frc consts -- 0.0249 0.0249 0.0249 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.00 2 8 0.45 0.00 0.00 -0.01 0.00 0.00 0.00 0.45 0.00 3 6 -0.21 0.00 0.00 0.00 0.00 0.21 0.00 0.00 0.00 4 8 -0.45 0.00 0.01 0.01 0.00 0.45 0.00 0.00 0.00 5 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.00 6 8 0.45 0.00 0.00 -0.01 0.00 0.00 0.00 0.45 0.00 7 6 -0.21 0.00 0.00 0.00 0.00 0.21 0.00 0.00 0.00 8 8 -0.45 0.00 0.01 0.01 0.00 0.45 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 -0.21 0.00 10 8 0.00 0.00 -0.01 0.00 0.00 -0.45 0.00 -0.45 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 -0.21 0.00 12 8 0.00 0.00 -0.01 0.00 0.00 -0.45 0.00 -0.45 0.00 13 23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T2G T2G T2G Frequencies -- 87.6679 87.6679 87.6679 Red. masses -- 15.4917 15.4917 15.4917 Frc consts -- 0.0702 0.0702 0.0702 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.18 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 2 8 0.00 -0.47 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 3 6 0.00 0.00 -0.18 -0.18 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 -0.47 -0.47 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.18 0.00 0.00 0.00 0.00 0.18 0.00 0.00 6 8 0.00 0.47 0.00 0.00 0.00 0.00 0.47 0.00 0.00 7 6 0.00 0.00 0.18 0.18 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.47 0.47 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.00 0.18 10 8 0.00 0.00 0.00 0.00 0.47 0.00 0.00 0.00 0.47 11 6 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 -0.18 12 8 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 -0.47 13 23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T1U T1U T1U Frequencies -- 91.7068 91.7068 91.7068 Red. masses -- 17.3398 17.3398 17.3398 Frc consts -- 0.0859 0.0859 0.0859 IR Inten -- 0.5878 0.5878 0.5878 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.00 -0.27 0.00 0.03 0.00 2 8 0.40 0.00 0.00 0.01 0.00 -0.27 0.00 0.40 0.00 3 6 0.03 0.00 0.00 0.00 0.00 0.03 0.00 -0.27 0.00 4 8 0.40 0.00 -0.01 0.01 0.00 0.40 0.00 -0.27 0.00 5 6 0.03 0.00 0.00 0.00 0.00 -0.27 0.00 0.03 0.00 6 8 0.40 0.00 0.00 0.01 0.00 -0.27 0.00 0.40 0.00 7 6 0.03 0.00 0.00 0.00 0.00 0.03 0.00 -0.27 0.00 8 8 0.40 0.00 -0.01 0.01 0.00 0.40 0.00 -0.27 0.00 9 6 -0.27 0.00 0.00 0.00 0.00 0.03 0.00 0.03 0.00 10 8 -0.27 0.00 -0.01 0.00 0.00 0.40 0.00 0.40 0.00 11 6 -0.27 0.00 0.00 0.00 0.00 0.03 0.00 0.03 0.00 12 8 -0.27 0.00 -0.01 0.00 0.00 0.40 0.00 0.40 0.00 13 23 -0.24 0.00 0.00 0.00 0.00 -0.24 0.00 -0.24 0.00 10 11 12 T1G T1G T1G Frequencies -- 368.8484 368.8484 368.8484 Red. masses -- 12.7224 12.7224 12.7224 Frc consts -- 1.0198 1.0198 1.0198 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.00 0.00 0.00 0.02 0.00 0.00 0.45 0.00 2 8 -0.21 0.00 0.00 0.00 -0.01 0.00 0.00 -0.21 0.00 3 6 0.00 0.00 0.00 0.45 0.00 -0.02 -0.02 0.00 -0.45 4 8 0.00 0.00 0.00 -0.21 0.00 0.01 0.01 0.00 0.21 5 6 -0.45 0.00 0.00 0.00 -0.02 0.00 0.00 -0.45 0.00 6 8 0.21 0.00 0.00 0.00 0.01 0.00 0.00 0.21 0.00 7 6 0.00 0.00 0.00 -0.45 0.00 0.02 0.02 0.00 0.45 8 8 0.00 0.00 0.00 0.21 0.00 -0.01 -0.01 0.00 -0.21 9 6 0.00 0.00 0.45 0.00 0.45 0.00 0.00 -0.02 0.00 10 8 0.00 0.00 -0.21 0.00 -0.21 0.00 0.00 0.01 0.00 11 6 0.00 0.00 -0.45 0.00 -0.45 0.00 0.00 0.02 0.00 12 8 0.00 0.00 0.21 0.00 0.21 0.00 0.00 -0.01 0.00 13 23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A1G EG EG Frequencies -- 389.5209 395.2693 395.2693 Red. masses -- 14.1275 14.1029 14.1029 Frc consts -- 1.2629 1.2982 1.2982 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.28 0.00 0.00 -0.27 0.00 0.00 0.29 2 8 0.00 0.00 -0.30 0.00 0.00 -0.29 0.00 0.00 0.30 3 6 0.00 -0.28 0.00 0.00 0.39 0.00 0.00 0.09 0.00 4 8 0.00 -0.30 0.00 0.00 0.41 0.00 0.00 0.10 0.00 5 6 0.00 0.00 0.28 0.00 0.00 0.27 0.00 0.00 -0.29 6 8 0.00 0.00 0.30 0.00 0.00 0.29 0.00 0.00 -0.30 7 6 0.00 0.28 0.00 0.00 -0.39 0.00 0.00 -0.09 0.00 8 8 0.00 0.30 0.00 0.00 -0.41 0.00 0.00 -0.10 0.00 9 6 0.28 0.00 0.00 0.11 0.00 0.00 0.38 0.00 0.00 10 8 0.30 0.00 0.00 0.12 0.00 0.00 0.40 0.00 0.00 11 6 -0.28 0.00 0.00 -0.11 0.00 0.00 -0.38 0.00 0.00 12 8 -0.30 0.00 0.00 -0.12 0.00 0.00 -0.40 0.00 0.00 13 23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1U T1U T1U Frequencies -- 457.5327 457.5327 457.5327 Red. masses -- 16.2685 16.2685 16.2685 Frc consts -- 2.0065 2.0065 2.0065 IR Inten -- 18.8808 18.8808 18.8808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.28 0.00 0.00 0.00 0.37 -0.28 0.00 0.00 2 8 0.00 0.10 0.00 0.00 0.00 0.38 0.10 0.00 0.00 3 6 0.00 0.37 0.00 0.00 0.00 -0.28 -0.28 0.00 0.00 4 8 0.00 0.38 0.00 0.00 0.00 0.10 0.10 0.00 0.00 5 6 0.00 -0.28 0.00 0.00 0.00 0.37 -0.28 0.00 0.00 6 8 0.00 0.10 0.00 0.00 0.00 0.38 0.10 0.00 0.00 7 6 0.00 0.37 0.00 0.00 0.00 -0.28 -0.28 0.00 0.00 8 8 0.00 0.38 0.00 0.00 0.00 0.10 0.10 0.00 0.00 9 6 0.00 -0.28 0.00 0.00 0.00 -0.28 0.37 0.00 0.00 10 8 0.00 0.10 0.00 0.00 0.00 0.10 0.38 0.00 0.00 11 6 0.00 -0.28 0.00 0.00 0.00 -0.28 0.37 0.00 0.00 12 8 0.00 0.10 0.00 0.00 0.00 0.10 0.38 0.00 0.00 13 23 0.00 -0.27 0.00 0.00 0.00 -0.27 -0.27 0.00 0.00 19 20 21 T2U T2U T2U Frequencies -- 524.2813 524.2813 524.2813 Red. masses -- 12.4455 12.4455 12.4455 Frc consts -- 2.0155 2.0155 2.0155 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.47 0.00 -0.01 0.00 0.00 0.47 0.00 0.00 2 8 0.00 -0.17 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.47 -0.47 0.00 0.01 4 8 0.00 0.00 0.00 0.00 0.00 -0.17 0.17 0.00 0.00 5 6 0.00 0.47 0.00 -0.01 0.00 0.00 0.47 0.00 0.00 6 8 0.00 -0.17 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.47 -0.47 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 -0.17 0.17 0.00 0.00 9 6 0.00 -0.47 0.00 0.00 0.00 -0.47 0.00 0.00 -0.01 10 8 0.00 0.17 0.00 0.00 0.00 0.17 0.00 0.00 0.00 11 6 0.00 -0.47 0.00 0.00 0.00 -0.47 0.00 0.00 -0.01 12 8 0.00 0.17 0.00 0.00 0.00 0.17 0.00 0.00 0.00 13 23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 T2G T2G T2G Frequencies -- 536.6118 536.6118 536.6118 Red. masses -- 12.2998 12.2998 12.2998 Frc consts -- 2.0867 2.0867 2.0867 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.48 0.00 0.00 0.00 0.00 0.48 0.00 0.00 2 8 0.00 -0.14 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 3 6 0.00 0.00 0.48 0.48 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 -0.14 -0.14 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.48 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 6 8 0.00 0.14 0.00 0.00 0.00 0.00 0.14 0.00 0.00 7 6 0.00 0.00 -0.48 -0.48 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.14 0.14 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.48 10 8 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.14 11 6 0.00 0.00 0.00 0.00 0.48 0.00 0.00 0.00 0.48 12 8 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 -0.14 13 23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 T1U T1U T1U Frequencies -- 689.8708 689.8708 689.8708 Red. masses -- 17.1762 17.1762 17.1762 Frc consts -- 4.8163 4.8163 4.8163 IR Inten -- 170.6099 170.6099 170.6099 Atom AN X Y Z X Y Z X Y Z 1 6 0.44 0.00 0.00 0.00 0.00 0.09 0.00 0.44 0.00 2 8 -0.13 0.00 0.00 0.00 0.00 0.09 0.00 -0.13 0.00 3 6 0.44 0.00 0.00 0.00 0.00 0.44 0.00 0.09 0.00 4 8 -0.13 0.00 0.00 0.00 0.00 -0.13 0.00 0.09 0.00 5 6 0.44 0.00 0.00 0.00 0.00 0.09 0.00 0.44 0.00 6 8 -0.13 0.00 0.00 0.00 0.00 0.09 0.00 -0.13 0.00 7 6 0.44 0.00 0.00 0.00 0.00 0.44 0.00 0.09 0.00 8 8 -0.13 0.00 0.00 0.00 0.00 -0.13 0.00 0.09 0.00 9 6 0.09 0.00 0.00 0.00 0.00 0.44 0.00 0.44 0.00 10 8 0.09 0.00 0.00 0.00 0.00 -0.13 0.00 -0.13 0.00 11 6 0.09 0.00 0.00 0.00 0.00 0.44 0.00 0.44 0.00 12 8 0.09 0.00 0.00 0.00 0.00 -0.13 0.00 -0.13 0.00 13 23 -0.35 0.00 0.00 0.00 0.00 -0.35 0.00 -0.35 0.00 28 29 30 T1U T1U T1U Frequencies -- 1969.1231 1969.1231 1969.1231 Red. masses -- 13.4063 13.4063 13.4063 Frc consts -- 30.6270 30.6270 30.6270 IR Inten -- 2382.3878 2382.3878 2382.3878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.41 0.00 0.00 0.02 0.00 0.00 0.40 2 8 0.00 0.00 0.30 0.00 0.00 -0.02 0.00 0.00 -0.29 3 6 0.00 0.03 0.00 0.00 0.57 0.00 0.00 0.00 0.00 4 8 0.00 -0.02 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.41 0.00 0.00 0.02 0.00 0.00 0.40 6 8 0.00 0.00 0.30 0.00 0.00 -0.02 0.00 0.00 -0.29 7 6 0.00 0.03 0.00 0.00 0.57 0.00 0.00 0.00 0.00 8 8 0.00 -0.02 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 9 6 0.40 0.00 0.00 -0.02 0.00 0.00 0.41 0.00 0.00 10 8 -0.29 0.00 0.00 0.01 0.00 0.00 -0.30 0.00 0.00 11 6 0.40 0.00 0.00 -0.02 0.00 0.00 0.41 0.00 0.00 12 8 -0.29 0.00 0.00 0.01 0.00 0.00 -0.30 0.00 0.00 13 23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 EG EG A1G Frequencies -- 1990.6732 1990.6732 2095.7142 Red. masses -- 13.3430 13.3430 13.3210 Frc consts -- 31.1533 31.1533 34.4708 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.33 0.00 0.00 -0.33 0.00 0.00 0.33 2 8 0.00 0.00 -0.24 0.00 0.00 0.24 0.00 0.00 -0.23 3 6 0.00 -0.45 0.00 0.00 -0.12 0.00 0.00 0.33 0.00 4 8 0.00 0.32 0.00 0.00 0.09 0.00 0.00 -0.23 0.00 5 6 0.00 0.00 -0.33 0.00 0.00 0.33 0.00 0.00 -0.33 6 8 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 0.00 0.23 7 6 0.00 0.45 0.00 0.00 0.12 0.00 0.00 -0.33 0.00 8 8 0.00 -0.32 0.00 0.00 -0.09 0.00 0.00 0.23 0.00 9 6 -0.12 0.00 0.00 -0.45 0.00 0.00 -0.33 0.00 0.00 10 8 0.09 0.00 0.00 0.32 0.00 0.00 0.23 0.00 0.00 11 6 0.12 0.00 0.00 0.45 0.00 0.00 0.33 0.00 0.00 12 8 -0.09 0.00 0.00 -0.32 0.00 0.00 -0.23 0.00 0.00 13 23 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 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 23 and mass 50.94396 Molecular mass: 218.91345 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2877.579322877.579322877.57932 X -0.51308 0.00000 0.85834 Y 0.85834 0.00000 0.51308 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 24. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03010 0.03010 0.03010 Rotational constants (GHZ): 0.62717 0.62717 0.62717 Zero-point vibrational energy 129148.7 (Joules/Mol) 30.86729 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.74 75.74 75.74 126.13 126.13 (Kelvin) 126.13 131.95 131.95 131.95 530.69 530.69 530.69 560.43 568.70 568.70 658.29 658.29 658.29 754.32 754.32 754.32 772.06 772.06 772.06 992.57 992.57 992.57 2833.13 2833.13 2833.13 2864.13 2864.13 3015.26 Zero-point correction= 0.049190 (Hartree/Particle) Thermal correction to Energy= 0.063350 Thermal correction to Enthalpy= 0.064295 Thermal correction to Gibbs Free Energy= 0.008965 Sum of electronic and zero-point Energies= -751.424095 Sum of electronic and thermal Energies= -751.409935 Sum of electronic and thermal Enthalpies= -751.408991 Sum of electronic and thermal Free Energies= -751.464320 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.753 46.440 116.451 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.054 Rotational 0.889 2.981 25.229 Vibrational 37.976 40.478 49.168 Vibration 1 0.596 1.977 4.715 Vibration 2 0.596 1.977 4.715 Vibration 3 0.596 1.977 4.715 Vibration 4 0.601 1.958 3.711 Vibration 5 0.601 1.958 3.711 Vibration 6 0.601 1.958 3.711 Vibration 7 0.602 1.955 3.623 Vibration 8 0.602 1.955 3.623 Vibration 9 0.602 1.955 3.623 Vibration 10 0.741 1.536 1.085 Vibration 11 0.741 1.536 1.085 Vibration 12 0.741 1.536 1.085 Vibration 13 0.757 1.493 1.002 Vibration 14 0.762 1.480 0.980 Vibration 15 0.762 1.480 0.980 Vibration 16 0.816 1.344 0.773 Vibration 17 0.816 1.344 0.773 Vibration 18 0.816 1.344 0.773 Vibration 19 0.879 1.196 0.600 Vibration 20 0.879 1.196 0.600 Vibration 21 0.879 1.196 0.600 Vibration 22 0.892 1.169 0.573 Vibration 23 0.892 1.169 0.573 Vibration 24 0.892 1.169 0.573 Q Log10(Q) Ln(Q) Total Bot 0.752218D-04 -4.123656 -9.495070 Total V=0 0.317832D+19 18.502197 42.602883 Vib (Bot) 0.811528D-17 -17.090696 -39.352783 Vib (Bot) 1 0.392571D+01 0.593918 1.367548 Vib (Bot) 2 0.392571D+01 0.593918 1.367548 Vib (Bot) 3 0.392571D+01 0.593918 1.367548 Vib (Bot) 4 0.234621D+01 0.370367 0.852802 Vib (Bot) 5 0.234621D+01 0.370367 0.852802 Vib (Bot) 6 0.234621D+01 0.370367 0.852802 Vib (Bot) 7 0.224131D+01 0.350502 0.807061 Vib (Bot) 8 0.224131D+01 0.350502 0.807061 Vib (Bot) 9 0.224131D+01 0.350502 0.807061 Vib (Bot) 10 0.493975D+00 -0.306295 -0.705270 Vib (Bot) 11 0.493975D+00 -0.306295 -0.705270 Vib (Bot) 12 0.493975D+00 -0.306295 -0.705270 Vib (Bot) 13 0.461060D+00 -0.336242 -0.774226 Vib (Bot) 14 0.452480D+00 -0.344401 -0.793012 Vib (Bot) 15 0.452480D+00 -0.344401 -0.793012 Vib (Bot) 16 0.372508D+00 -0.428864 -0.987496 Vib (Bot) 17 0.372508D+00 -0.428864 -0.987496 Vib (Bot) 18 0.372508D+00 -0.428864 -0.987496 Vib (Bot) 19 0.306666D+00 -0.513334 -1.181996 Vib (Bot) 20 0.306666D+00 -0.513334 -1.181996 Vib (Bot) 21 0.306666D+00 -0.513334 -1.181996 Vib (Bot) 22 0.296196D+00 -0.528421 -1.216735 Vib (Bot) 23 0.296196D+00 -0.528421 -1.216735 Vib (Bot) 24 0.296196D+00 -0.528421 -1.216735 Vib (V=0) 0.342892D+06 5.535157 12.745170 Vib (V=0) 1 0.445743D+01 0.649084 1.494571 Vib (V=0) 2 0.445743D+01 0.649084 1.494571 Vib (V=0) 3 0.445743D+01 0.649084 1.494571 Vib (V=0) 4 0.289890D+01 0.462233 1.064331 Vib (V=0) 5 0.289890D+01 0.462233 1.064331 Vib (V=0) 6 0.289890D+01 0.462233 1.064331 Vib (V=0) 7 0.279640D+01 0.446600 1.028334 Vib (V=0) 8 0.279640D+01 0.446600 1.028334 Vib (V=0) 9 0.279640D+01 0.446600 1.028334 Vib (V=0) 10 0.120286D+01 0.080215 0.184702 Vib (V=0) 11 0.120286D+01 0.080215 0.184702 Vib (V=0) 12 0.120286D+01 0.080215 0.184702 Vib (V=0) 13 0.118013D+01 0.071930 0.165624 Vib (V=0) 14 0.117434D+01 0.069795 0.160708 Vib (V=0) 15 0.117434D+01 0.069795 0.160708 Vib (V=0) 16 0.112351D+01 0.050576 0.116456 Vib (V=0) 17 0.112351D+01 0.050576 0.116456 Vib (V=0) 18 0.112351D+01 0.050576 0.116456 Vib (V=0) 19 0.108655D+01 0.036051 0.083010 Vib (V=0) 20 0.108655D+01 0.036051 0.083010 Vib (V=0) 21 0.108655D+01 0.036051 0.083010 Vib (V=0) 22 0.108115D+01 0.033885 0.078023 Vib (V=0) 23 0.108115D+01 0.033885 0.078023 Vib (V=0) 24 0.108115D+01 0.033885 0.078023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.127310D+09 8.104864 18.662139 Rotational 0.728075D+05 4.862176 11.195574 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000010401 2 8 0.000000000 0.000000000 0.000013861 3 6 0.000000000 -0.000010401 0.000000000 4 8 0.000000000 0.000013861 0.000000000 5 6 0.000000000 0.000000000 0.000010401 6 8 0.000000000 0.000000000 -0.000013861 7 6 0.000000000 0.000010401 0.000000000 8 8 0.000000000 -0.000013861 0.000000000 9 6 0.000010401 0.000000000 0.000000000 10 8 -0.000013861 0.000000000 0.000000000 11 6 -0.000010401 0.000000000 0.000000000 12 8 0.000013861 0.000000000 0.000000000 13 23 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013861 RMS 0.000006797 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. ITU= 0 Eigenvalues --- 0.00160 0.00160 0.00160 0.00450 0.00450 Eigenvalues --- 0.00450 0.00557 0.00557 0.00557 0.06619 Eigenvalues --- 0.06619 0.06619 0.08106 0.08331 0.08331 Eigenvalues --- 0.12413 0.12413 0.12413 0.13080 0.13080 Eigenvalues --- 0.13080 0.13505 0.13505 0.13505 0.52826 Eigenvalues --- 0.52826 0.52826 2.00528 2.00528 2.00528 Eigenvalues --- 2.04276 2.04276 2.25983 Angle between quadratic step and forces= 68.44 degrees. ClnCor: largest displacement from symmetrization is 2.28D-11 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 3.69168 -0.00001 0.00000 0.00002 0.00002 3.69170 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 5.89507 0.00001 0.00000 0.00003 0.00003 5.89510 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 3.69168 -0.00001 0.00000 0.00002 0.00002 3.69170 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 5.89507 0.00001 0.00000 0.00003 0.00003 5.89510 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -3.69168 0.00001 0.00000 -0.00002 -0.00002 -3.69170 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -5.89507 -0.00001 0.00000 -0.00003 -0.00003 -5.89510 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -3.69168 0.00001 0.00000 -0.00002 -0.00002 -3.69170 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -5.89507 -0.00001 0.00000 -0.00003 -0.00003 -5.89510 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -3.69168 0.00001 0.00000 -0.00002 -0.00002 -3.69170 Y9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -5.89507 -0.00001 0.00000 -0.00003 -0.00003 -5.89510 Y10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 3.69168 -0.00001 0.00000 0.00002 0.00002 3.69170 Y11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 5.89507 0.00001 0.00000 0.00003 0.00003 5.89510 Y12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.017402D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-026|Freq|RB3LYP|Gen|C6O6V1(1-)|KS4817|0 9-May-2019|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read|| V(CO)6 Optimization Freq||-1,1|C,0.,0.,1.953554|O,0.,0.,3.119536|C,0., 1.953554,0.|O,0.,3.119536,0.|C,0.,0.,-1.953554|O,0.,0.,-3.119536|C,0., -1.953554,0.|O,0.,-3.119536,0.|C,-1.953554,0.,0.|O,-3.119536,0.,0.|C,1 .953554,0.,0.|O,3.119536,0.,0.|V,0.,0.,0.||Version=EM64W-G09RevD.01|St ate=1-A1G|HF=-751.4732852|RMSD=3.885e-009|RMSF=6.797e-006|ZeroPoint=0. 0491902|Thermal=0.0633504|Dipole=0.,0.,0.|DipoleDeriv=0.3469676,0.,0., 0.,0.3469676,0.,0.,0.,3.1426247,-0.25532,0.,0.,0.,-0.2553199,0.,0.,0., -2.5499487,0.3469676,0.,0.,0.,3.1426247,0.,0.,0.,0.3469676,-0.25532,0. ,0.,0.,-2.5499487,0.,0.,0.,-0.25532,0.3469676,0.,0.,0.,0.3469676,0.,0. ,0.,3.1426247,-0.25532,0.,0.,0.,-0.25532,0.,0.,0.,-2.5499487,0.3469676 ,0.,0.,0.,3.1426247,0.,0.,0.,0.3469676,-0.25532,0.,0.,0.,-2.5499487,0. 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 20:14:17 2019.