Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12488. 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_Ti(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; ------------------------- Ti(CO)6 Optimization Freq ------------------------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 Ti 0. 0. 0. C 0. 0. 2.04671 O 0. 0. 3.2302 C 0. 2.04671 0. O 0. 3.2302 0. C 0. 0. -2.04671 O 0. 0. -3.2302 C 0. -2.04671 0. O 0. -3.2302 0. C -2.04671 0. 0. O -3.2302 0. 0. C 2.04671 0. 0. O 3.2302 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 22 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.046707 3 8 0 0.000000 0.000000 3.230199 4 6 0 0.000000 2.046707 0.000000 5 8 0 0.000000 3.230199 0.000000 6 6 0 0.000000 0.000000 -2.046707 7 8 0 0.000000 0.000000 -3.230199 8 6 0 0.000000 -2.046707 0.000000 9 8 0 0.000000 -3.230199 0.000000 10 6 0 -2.046707 0.000000 0.000000 11 8 0 -3.230199 0.000000 0.000000 12 6 0 2.046707 0.000000 0.000000 13 8 0 3.230199 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ti 0.000000 2 C 2.046707 0.000000 3 O 3.230199 1.183492 0.000000 4 C 2.046707 2.894481 3.824029 0.000000 5 O 3.230199 3.824029 4.568191 1.183492 0.000000 6 C 2.046707 4.093414 5.276906 2.894481 3.824029 7 O 3.230199 5.276906 6.460398 3.824029 4.568191 8 C 2.046707 2.894481 3.824029 4.093414 5.276906 9 O 3.230199 3.824029 4.568191 5.276906 6.460398 10 C 2.046707 2.894481 3.824029 2.894481 3.824029 11 O 3.230199 3.824029 4.568191 3.824029 4.568191 12 C 2.046707 2.894481 3.824029 2.894481 3.824029 13 O 3.230199 3.824029 4.568191 3.824029 4.568191 6 7 8 9 10 6 C 0.000000 7 O 1.183492 0.000000 8 C 2.894481 3.824029 0.000000 9 O 3.824029 4.568191 1.183492 0.000000 10 C 2.894481 3.824029 2.894481 3.824029 0.000000 11 O 3.824029 4.568191 3.824029 4.568191 1.183492 12 C 2.894481 3.824029 2.894481 3.824029 4.093414 13 O 3.824029 4.568191 3.824029 4.568191 5.276906 11 12 13 11 O 0.000000 12 C 5.276906 0.000000 13 O 6.460398 1.183492 0.000000 Stoichiometry C6O6Ti(2-) Framework group OH[O(Ti),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 22 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.046707 3 8 0 0.000000 0.000000 3.230199 4 6 0 0.000000 2.046707 0.000000 5 8 0 0.000000 3.230199 0.000000 6 6 0 0.000000 0.000000 -2.046707 7 8 0 0.000000 0.000000 -3.230199 8 6 0 0.000000 -2.046707 0.000000 9 8 0 0.000000 -3.230199 0.000000 10 6 0 -2.046707 0.000000 0.000000 11 8 0 -3.230199 0.000000 0.000000 12 6 0 2.046707 0.000000 0.000000 13 8 0 3.230199 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5817995 0.5817995 0.5817995 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 22 12 D and up 1 265.3263909 -10.00000000 0.00000000 2 47.7687815 -51.84278160 0.00000000 2 11.8903334 -9.14291450 0.00000000 S - D 0 81.4730696 3.00000000 0.00000000 1 72.6496724 19.48255790 0.00000000 2 31.8128213 207.33492790 0.00000000 2 6.1664468 235.67445010 0.00000000 2 5.8268347 -166.87843870 0.00000000 P - D 0 50.2966943 5.00000000 0.00000000 1 63.5089754 5.53488220 0.00000000 2 26.0996084 177.84193840 0.00000000 2 5.6022573 107.42071530 0.00000000 2 5.2171069 -71.90659020 0.00000000 2 6 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 8 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.1098000000D+01 -0.1023676994D+00 0.4178000000D+00 -0.3753172148D+00 0.8720000000D-01 0.1215423149D+01 S 3 1.00 0.000000000000 0.4372000000D+01 -0.3637098367D+00 0.1098000000D+01 0.8184533826D+00 0.4178000000D+00 0.4184526423D+00 S 1 1.00 0.000000000000 0.3140000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1252000000D+02 -0.4569080054D-01 0.1491000000D+01 0.6203313074D+00 0.4859000000D+00 0.4765329057D+00 P 1 1.00 0.000000000000 0.5300000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1600000000D-01 0.1000000000D+01 D 4 1.00 0.000000000000 0.2021000000D+02 0.3416819898D-01 0.5495000000D+01 0.1710005949D+00 0.1699000000D+01 0.4405848869D+00 0.4840000000D+00 0.6114245818D+00 D 1 1.00 0.000000000000 0.1157000000D+00 0.1000000000D+01 **** 2 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 **** 3 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 **** 4 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 **** 5 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 **** 6 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 **** 7 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 **** 8 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 **** 9 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 **** 10 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 **** 11 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 **** 12 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 **** 13 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 **** 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 720.7594697367 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= 1483 LenP2D= 6597. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 4.89D-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= 1.60D-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) (A1G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (A1G) (T2G) (T2G) (T2G) (A2U) (EU) (EU) (T1U) (T1U) (T1U) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (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. SCF Done: E(RB3LYP) = -738.086034320 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0539 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 0.13054916D+02 **** Warning!!: The smallest alpha delta epsilon is 0.71813757D-01 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1483 LenP2D= 6597. 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=185796547. 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= 7.14D+02 1.41D+01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.76D-14 8.33D-09 XBig12= 2.09D+02 2.83D+00. 12 vectors produced by pass 2 Test12= 5.76D-14 8.33D-09 XBig12= 1.41D+01 1.25D+00. 12 vectors produced by pass 3 Test12= 5.76D-14 8.33D-09 XBig12= 1.03D+00 2.96D-01. 12 vectors produced by pass 4 Test12= 5.76D-14 8.33D-09 XBig12= 4.56D-02 6.21D-02. 12 vectors produced by pass 5 Test12= 5.76D-14 8.33D-09 XBig12= 2.18D-03 1.35D-02. 12 vectors produced by pass 6 Test12= 5.76D-14 8.33D-09 XBig12= 1.36D-05 1.25D-03. 12 vectors produced by pass 7 Test12= 5.76D-14 8.33D-09 XBig12= 1.23D-07 1.45D-04. 12 vectors produced by pass 8 Test12= 5.76D-14 8.33D-09 XBig12= 1.87D-09 1.36D-05. 4 vectors produced by pass 9 Test12= 5.76D-14 8.33D-09 XBig12= 2.94D-11 1.21D-06. 4 vectors produced by pass 10 Test12= 5.76D-14 8.33D-09 XBig12= 1.30D-13 1.20D-07. 2 vectors produced by pass 11 Test12= 5.76D-14 8.33D-09 XBig12= 3.07D-15 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-15 Solved reduced A of dimension 118 with 12 vectors. Isotropic polarizability for W= 0.000000 155.15 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) (EG) (EG) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (EU) (EU) (T2G) (T2G) (T2G) (A2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -18.89272 -18.89272 -18.89270 -18.89270 -18.89270 Alpha occ. eigenvalues -- -18.89267 -9.96251 -9.96251 -9.96242 -9.96242 Alpha occ. eigenvalues -- -9.96242 -9.96238 -1.98225 -1.10698 -1.10698 Alpha occ. eigenvalues -- -1.10698 -0.78701 -0.78641 -0.78641 -0.78641 Alpha occ. eigenvalues -- -0.78626 -0.78626 -0.25770 -0.23817 -0.23817 Alpha occ. eigenvalues -- -0.23817 -0.23656 -0.23656 -0.13752 -0.12613 Alpha occ. eigenvalues -- -0.12613 -0.12613 -0.12358 -0.12358 -0.12358 Alpha occ. eigenvalues -- -0.11483 -0.11483 -0.11483 -0.11028 -0.11028 Alpha occ. eigenvalues -- -0.11028 -0.07529 -0.07529 -0.05488 -0.05488 Alpha occ. eigenvalues -- -0.05488 0.14664 0.14664 0.14664 Alpha virt. eigenvalues -- 0.21845 0.21845 0.21845 0.27388 0.27388 Alpha virt. eigenvalues -- 0.27388 0.29774 0.29774 0.29774 0.30593 Alpha virt. eigenvalues -- 0.34164 0.34164 0.34164 0.40117 0.40117 Alpha virt. eigenvalues -- 0.40117 0.42245 0.42245 0.45077 0.45077 Alpha virt. eigenvalues -- 0.45077 0.59114 0.59114 0.67688 0.71335 Alpha virt. eigenvalues -- 0.71335 0.71335 0.79110 0.79110 0.79110 Alpha virt. eigenvalues -- 0.85030 0.85030 0.91022 0.91022 0.91022 Alpha virt. eigenvalues -- 0.91885 0.91885 0.91885 0.92567 0.96413 Alpha virt. eigenvalues -- 0.96413 0.96413 1.03247 1.03247 1.03247 Alpha virt. eigenvalues -- 1.06679 1.06679 1.09665 1.12811 1.12811 Alpha virt. eigenvalues -- 1.12811 1.14603 1.14603 1.16658 1.16658 Alpha virt. eigenvalues -- 1.16658 1.20920 1.21793 1.21793 1.21793 Alpha virt. eigenvalues -- 1.26784 1.26784 1.26784 1.30205 1.30205 Alpha virt. eigenvalues -- 1.30205 1.40933 1.40933 1.40933 1.41538 Alpha virt. eigenvalues -- 1.41538 1.41538 1.74534 1.74534 1.81875 Alpha virt. eigenvalues -- 1.82873 1.82873 1.82873 1.82973 1.83199 Alpha virt. eigenvalues -- 1.83199 1.83281 1.83281 1.83281 1.83479 Alpha virt. eigenvalues -- 1.84155 1.84155 1.84155 1.84596 1.84596 Alpha virt. eigenvalues -- 1.84596 1.85239 1.85239 1.85239 2.03443 Alpha virt. eigenvalues -- 2.03443 2.05003 2.05003 2.05003 2.05111 Alpha virt. eigenvalues -- 2.05111 2.05111 2.08101 2.08101 2.25076 Alpha virt. eigenvalues -- 2.25318 2.25318 2.25618 2.26557 2.26557 Alpha virt. eigenvalues -- 2.26557 2.30947 2.30947 2.30947 2.43348 Alpha virt. eigenvalues -- 2.43348 2.68788 2.68788 2.68788 2.73485 Alpha virt. eigenvalues -- 2.76370 2.76370 2.88074 2.88074 2.88074 Alpha virt. eigenvalues -- 2.88611 2.88611 2.88611 2.89110 2.89110 Alpha virt. eigenvalues -- 2.89110 2.90017 2.90017 2.90017 3.26983 Alpha virt. eigenvalues -- 3.29745 3.29745 3.29745 3.30724 3.30724 Alpha virt. eigenvalues -- 41.55328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ti 11.276165 0.322483 -0.027860 0.322483 -0.027860 0.322483 2 C 0.322483 4.836268 0.566903 0.006379 -0.001387 -0.007292 3 O -0.027860 0.566903 7.887392 -0.001387 0.000021 0.000021 4 C 0.322483 0.006379 -0.001387 4.836268 0.566903 0.006379 5 O -0.027860 -0.001387 0.000021 0.566903 7.887392 -0.001387 6 C 0.322483 -0.007292 0.000021 0.006379 -0.001387 4.836268 7 O -0.027860 0.000021 0.000000 -0.001387 0.000021 0.566903 8 C 0.322483 0.006379 -0.001387 -0.007292 0.000021 0.006379 9 O -0.027860 -0.001387 0.000021 0.000021 0.000000 -0.001387 10 C 0.322483 0.006379 -0.001387 0.006379 -0.001387 0.006379 11 O -0.027860 -0.001387 0.000021 -0.001387 0.000021 -0.001387 12 C 0.322483 0.006379 -0.001387 0.006379 -0.001387 0.006379 13 O -0.027860 -0.001387 0.000021 -0.001387 0.000021 -0.001387 7 8 9 10 11 12 1 Ti -0.027860 0.322483 -0.027860 0.322483 -0.027860 0.322483 2 C 0.000021 0.006379 -0.001387 0.006379 -0.001387 0.006379 3 O 0.000000 -0.001387 0.000021 -0.001387 0.000021 -0.001387 4 C -0.001387 -0.007292 0.000021 0.006379 -0.001387 0.006379 5 O 0.000021 0.000021 0.000000 -0.001387 0.000021 -0.001387 6 C 0.566903 0.006379 -0.001387 0.006379 -0.001387 0.006379 7 O 7.887392 -0.001387 0.000021 -0.001387 0.000021 -0.001387 8 C -0.001387 4.836268 0.566903 0.006379 -0.001387 0.006379 9 O 0.000021 0.566903 7.887392 -0.001387 0.000021 -0.001387 10 C -0.001387 0.006379 -0.001387 4.836268 0.566903 -0.007292 11 O 0.000021 -0.001387 0.000021 0.566903 7.887392 0.000021 12 C -0.001387 0.006379 -0.001387 -0.007292 0.000021 4.836268 13 O 0.000021 -0.001387 0.000021 0.000021 0.000000 0.566903 13 1 Ti -0.027860 2 C -0.001387 3 O 0.000021 4 C -0.001387 5 O 0.000021 6 C -0.001387 7 O 0.000021 8 C -0.001387 9 O 0.000021 10 C 0.000021 11 O 0.000000 12 C 0.566903 13 O 7.887392 Mulliken charges: 1 1 Ti -1.043906 2 C 0.261646 3 O -0.420995 4 C 0.261646 5 O -0.420995 6 C 0.261646 7 O -0.420995 8 C 0.261646 9 O -0.420995 10 C 0.261646 11 O -0.420995 12 C 0.261646 13 O -0.420995 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ti -1.043906 2 C 0.261646 3 O -0.420995 4 C 0.261646 5 O -0.420995 6 C 0.261646 7 O -0.420995 8 C 0.261646 9 O -0.420995 10 C 0.261646 11 O -0.420995 12 C 0.261646 13 O -0.420995 APT charges: 1 1 Ti -2.254861 2 C 1.278054 3 O -1.235577 4 C 1.278054 5 O -1.235577 6 C 1.278054 7 O -1.235577 8 C 1.278054 9 O -1.235577 10 C 1.278054 11 O -1.235577 12 C 1.278054 13 O -1.235577 Sum of APT charges = -2.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Ti -2.254861 2 C 1.278054 3 O -1.235577 4 C 1.278054 5 O -1.235577 6 C 1.278054 7 O -1.235577 8 C 1.278054 9 O -1.235577 10 C 1.278054 11 O -1.235577 12 C 1.278054 13 O -1.235577 Electronic spatial extent (au): = 2585.3161 Charge= -2.0000 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= -115.7844 YY= -115.7844 ZZ= -115.7844 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= -1437.3784 YYYY= -1437.3784 ZZZZ= -1437.3784 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -351.0539 XXZZ= -351.0539 YYZZ= -351.0539 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.207594697367D+02 E-N=-3.192838938814D+03 KE= 7.003366821013D+02 Symmetry AG KE= 3.153260361699D+02 Symmetry B1G KE= 1.155500152624D+01 Symmetry B2G KE= 1.155500152624D+01 Symmetry B3G KE= 1.155500152624D+01 Symmetry AU KE= 6.338044689260D-33 Symmetry B1U KE= 1.167818804509D+02 Symmetry B2U KE= 1.167818804509D+02 Symmetry B3U KE= 1.167818804509D+02 Exact polarizability: 155.155 0.000 155.155 0.000 0.000 155.155 Approx polarizability: 459.130 0.000 459.130 0.000 0.000 459.130 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1483 LenP2D= 6597. 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 --- -0.0015 -0.0014 -0.0010 14.2276 14.2276 14.2276 Low frequencies --- 30.7523 30.7523 30.7523 Diagonal vibrational polarizability: 31.2360071 31.2360071 31.2360071 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 -- 30.7523 30.7523 30.7523 Red. masses -- 15.1437 15.1437 15.1437 Frc consts -- 0.0084 0.0084 0.0084 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.22 0.00 0.00 -0.06 0.00 0.00 0.00 0.23 0.00 3 8 0.43 0.00 0.00 -0.11 0.00 0.00 0.00 0.44 0.00 4 6 -0.22 0.00 0.06 0.06 0.00 0.22 0.00 0.00 0.00 5 8 -0.43 0.00 0.11 0.11 0.00 0.43 0.00 0.00 0.00 6 6 0.22 0.00 0.00 -0.06 0.00 0.00 0.00 0.23 0.00 7 8 0.43 0.00 0.00 -0.11 0.00 0.00 0.00 0.44 0.00 8 6 -0.22 0.00 0.06 0.06 0.00 0.22 0.00 0.00 0.00 9 8 -0.43 0.00 0.11 0.11 0.00 0.43 0.00 0.00 0.00 10 6 0.00 0.00 -0.06 0.00 0.00 -0.22 0.00 -0.23 0.00 11 8 0.00 0.00 -0.11 0.00 0.00 -0.43 0.00 -0.44 0.00 12 6 0.00 0.00 -0.06 0.00 0.00 -0.22 0.00 -0.23 0.00 13 8 0.00 0.00 -0.11 0.00 0.00 -0.43 0.00 -0.44 0.00 4 5 6 T1U T1U T1U Frequencies -- 67.2584 67.2584 67.2584 Red. masses -- 17.2619 17.2619 17.2619 Frc consts -- 0.0460 0.0460 0.0460 IR Inten -- 0.0002 0.0002 0.0002 Atom AN X Y Z X Y Z X Y Z 1 22 0.01 0.24 -0.01 -0.21 0.02 0.12 0.12 0.01 0.21 2 6 0.00 -0.05 -0.02 0.04 0.00 0.14 -0.02 0.00 0.24 3 8 -0.02 -0.39 -0.02 0.34 -0.03 0.14 -0.19 -0.01 0.24 4 6 0.00 0.28 0.00 0.04 0.02 -0.02 -0.02 0.01 -0.04 5 8 -0.02 0.28 0.02 0.34 0.02 -0.19 -0.19 0.01 -0.34 6 6 0.00 -0.05 -0.02 0.04 0.00 0.14 -0.02 0.00 0.24 7 8 -0.02 -0.39 -0.02 0.34 -0.03 0.14 -0.19 -0.01 0.24 8 6 0.00 0.28 0.00 0.04 0.02 -0.02 -0.02 0.01 -0.04 9 8 -0.02 0.28 0.02 0.34 0.02 -0.19 -0.19 0.01 -0.34 10 6 0.01 -0.05 0.00 -0.24 0.00 -0.02 0.14 0.00 -0.04 11 8 0.01 -0.39 0.02 -0.24 -0.03 -0.19 0.14 -0.01 -0.34 12 6 0.01 -0.05 0.00 -0.24 0.00 -0.02 0.14 0.00 -0.04 13 8 0.01 -0.39 0.02 -0.24 -0.03 -0.19 0.14 -0.01 -0.34 7 8 9 T2G T2G T2G Frequencies -- 72.8456 72.8456 72.8456 Red. masses -- 15.4091 15.4091 15.4091 Frc consts -- 0.0482 0.0482 0.0482 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.19 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 3 8 0.00 0.46 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 4 6 0.00 0.00 0.19 -0.19 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.46 -0.46 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.19 0.00 0.00 0.00 0.00 0.19 0.00 0.00 7 8 0.00 -0.46 0.00 0.00 0.00 0.00 0.46 0.00 0.00 8 6 0.00 0.00 -0.19 0.19 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 -0.46 0.46 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 0.19 11 8 0.00 0.00 0.00 0.00 0.46 0.00 0.00 0.00 0.46 12 6 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 -0.19 13 8 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 0.00 -0.46 10 11 12 T1G T1G T1G Frequencies -- 360.6506 360.6506 360.6506 Red. masses -- 12.7363 12.7363 12.7363 Frc consts -- 0.9760 0.9760 0.9760 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.42 0.00 0.00 -0.16 0.00 0.45 0.00 0.00 3 8 0.00 -0.20 0.00 0.00 0.07 0.00 -0.21 0.00 0.00 4 6 0.16 0.00 -0.42 0.42 0.00 0.16 0.00 0.00 0.00 5 8 -0.07 0.00 0.20 -0.20 0.00 -0.07 0.00 0.00 0.00 6 6 0.00 -0.42 0.00 0.00 0.16 0.00 -0.45 0.00 0.00 7 8 0.00 0.20 0.00 0.00 -0.07 0.00 0.21 0.00 0.00 8 6 -0.16 0.00 0.42 -0.42 0.00 -0.16 0.00 0.00 0.00 9 8 0.07 0.00 -0.20 0.20 0.00 0.07 0.00 0.00 0.00 10 6 0.00 0.16 0.00 0.00 0.42 0.00 0.00 0.00 0.45 11 8 0.00 -0.07 0.00 0.00 -0.20 0.00 0.00 0.00 -0.21 12 6 0.00 -0.16 0.00 0.00 -0.42 0.00 0.00 0.00 -0.45 13 8 0.00 0.07 0.00 0.00 0.20 0.00 0.00 0.00 0.21 13 14 15 A1G EG EG Frequencies -- 361.6815 364.3962 364.3962 Red. masses -- 14.1169 14.1078 14.1078 Frc consts -- 1.0880 1.1037 1.1037 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.28 0.00 0.00 -0.32 0.00 0.00 0.23 3 8 0.00 0.00 -0.30 0.00 0.00 -0.34 0.00 0.00 0.24 4 6 0.00 -0.28 0.00 0.00 0.36 0.00 0.00 0.16 0.00 5 8 0.00 -0.30 0.00 0.00 0.38 0.00 0.00 0.17 0.00 6 6 0.00 0.00 0.28 0.00 0.00 0.32 0.00 0.00 -0.23 7 8 0.00 0.00 0.30 0.00 0.00 0.34 0.00 0.00 -0.24 8 6 0.00 0.28 0.00 0.00 -0.36 0.00 0.00 -0.16 0.00 9 8 0.00 0.30 0.00 0.00 -0.38 0.00 0.00 -0.17 0.00 10 6 0.28 0.00 0.00 0.04 0.00 0.00 0.39 0.00 0.00 11 8 0.30 0.00 0.00 0.04 0.00 0.00 0.42 0.00 0.00 12 6 -0.28 0.00 0.00 -0.04 0.00 0.00 -0.39 0.00 0.00 13 8 -0.30 0.00 0.00 -0.04 0.00 0.00 -0.42 0.00 0.00 16 17 18 T1U T1U T1U Frequencies -- 450.2387 450.2387 450.2387 Red. masses -- 15.8259 15.8259 15.8259 Frc consts -- 1.8902 1.8902 1.8902 IR Inten -- 1.8542 1.8542 1.8542 Atom AN X Y Z X Y Z X Y Z 1 22 -0.18 0.00 0.19 0.19 0.06 0.18 -0.04 0.26 -0.04 2 6 -0.21 0.00 -0.25 0.22 0.07 -0.23 -0.05 0.30 0.06 3 8 0.08 0.00 -0.26 -0.09 -0.03 -0.24 0.02 -0.12 0.06 4 6 -0.21 0.00 0.22 0.22 -0.08 0.21 -0.05 -0.33 -0.05 5 8 0.08 0.00 -0.09 -0.09 -0.08 -0.08 0.02 -0.35 0.02 6 6 -0.21 0.00 -0.25 0.22 0.07 -0.23 -0.05 0.30 0.06 7 8 0.08 0.00 -0.26 -0.09 -0.03 -0.24 0.02 -0.12 0.06 8 6 -0.21 0.00 0.22 0.22 -0.08 0.21 -0.05 -0.33 -0.05 9 8 0.08 0.00 -0.09 -0.09 -0.08 -0.08 0.02 -0.35 0.02 10 6 0.24 0.00 0.22 -0.24 0.07 0.21 0.05 0.30 -0.05 11 8 0.25 0.00 -0.09 -0.25 -0.03 -0.08 0.06 -0.12 0.02 12 6 0.24 0.00 0.22 -0.24 0.07 0.21 0.05 0.30 -0.05 13 8 0.25 0.00 -0.09 -0.25 -0.03 -0.08 0.06 -0.12 0.02 19 20 21 T2U T2U T2U Frequencies -- 480.8307 480.8307 480.8307 Red. masses -- 12.5283 12.5283 12.5283 Frc consts -- 1.7066 1.7066 1.7066 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.47 0.00 0.05 0.00 0.00 0.46 0.00 0.00 3 8 0.00 -0.18 0.00 -0.02 0.00 0.00 -0.18 0.00 0.00 4 6 0.00 0.00 0.00 -0.05 0.00 0.46 -0.46 0.00 -0.05 5 8 0.00 0.00 0.00 0.02 0.00 -0.18 0.18 0.00 0.02 6 6 0.00 0.47 0.00 0.05 0.00 0.00 0.46 0.00 0.00 7 8 0.00 -0.18 0.00 -0.02 0.00 0.00 -0.18 0.00 0.00 8 6 0.00 0.00 0.00 -0.05 0.00 0.46 -0.46 0.00 -0.05 9 8 0.00 0.00 0.00 0.02 0.00 -0.18 0.18 0.00 0.02 10 6 0.00 -0.47 0.00 0.00 0.00 -0.46 0.00 0.00 0.05 11 8 0.00 0.18 0.00 0.00 0.00 0.18 0.00 0.00 -0.02 12 6 0.00 -0.47 0.00 0.00 0.00 -0.46 0.00 0.00 0.05 13 8 0.00 0.18 0.00 0.00 0.00 0.18 0.00 0.00 -0.02 22 23 24 T2G T2G T2G Frequencies -- 487.6379 487.6379 487.6379 Red. masses -- 12.3523 12.3523 12.3523 Frc consts -- 1.7306 1.7306 1.7306 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.48 0.00 0.00 -0.04 0.00 -0.48 0.00 0.00 3 8 0.00 -0.15 0.00 0.00 0.01 0.00 0.15 0.00 0.00 4 6 -0.04 0.00 0.48 -0.48 0.00 -0.04 0.00 0.00 0.00 5 8 0.01 0.00 -0.15 0.15 0.00 0.01 0.00 0.00 0.00 6 6 0.00 -0.48 0.00 0.00 0.04 0.00 0.48 0.00 0.00 7 8 0.00 0.15 0.00 0.00 -0.01 0.00 -0.15 0.00 0.00 8 6 0.04 0.00 -0.48 0.48 0.00 0.04 0.00 0.00 0.00 9 8 -0.01 0.00 0.15 -0.15 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 0.04 0.00 0.00 0.48 0.00 0.00 0.00 0.48 11 8 0.00 -0.01 0.00 0.00 -0.15 0.00 0.00 0.00 -0.15 12 6 0.00 -0.04 0.00 0.00 -0.48 0.00 0.00 0.00 -0.48 13 8 0.00 0.01 0.00 0.00 0.15 0.00 0.00 0.00 0.15 25 26 27 T1U T1U T1U Frequencies -- 639.3792 639.3792 639.3792 Red. masses -- 17.6820 17.6820 17.6820 Frc consts -- 4.2589 4.2589 4.2589 IR Inten -- 115.4157 115.4157 115.4157 Atom AN X Y Z X Y Z X Y Z 1 22 -0.03 0.06 0.38 0.38 0.05 0.02 -0.05 0.37 -0.07 2 6 0.03 -0.07 -0.12 -0.42 -0.06 -0.01 0.05 -0.41 0.02 3 8 -0.01 0.02 -0.12 0.14 0.02 -0.01 -0.02 0.14 0.02 4 6 0.03 -0.02 -0.42 -0.42 -0.02 -0.03 0.05 -0.11 0.07 5 8 -0.01 -0.02 0.14 0.14 -0.02 0.01 -0.02 -0.12 -0.02 6 6 0.03 -0.07 -0.12 -0.42 -0.06 -0.01 0.05 -0.41 0.02 7 8 -0.01 0.02 -0.12 0.14 0.02 -0.01 -0.02 0.14 0.02 8 6 0.03 -0.02 -0.42 -0.42 -0.02 -0.03 0.05 -0.11 0.07 9 8 -0.01 -0.02 0.14 0.14 -0.02 0.01 -0.02 -0.12 -0.02 10 6 0.01 -0.07 -0.42 -0.12 -0.06 -0.03 0.01 -0.41 0.07 11 8 0.01 0.02 0.14 -0.13 0.02 0.01 0.02 0.14 -0.02 12 6 0.01 -0.07 -0.42 -0.12 -0.06 -0.03 0.01 -0.41 0.07 13 8 0.01 0.02 0.14 -0.13 0.02 0.01 0.02 0.14 -0.02 28 29 30 T1U T1U T1U Frequencies -- 1854.9336 1854.9336 1854.9336 Red. masses -- 13.3903 13.3903 13.3903 Frc consts -- 27.1454 27.1454 27.1454 IR Inten -- 2990.7090 2990.7090 2990.7090 Atom AN X Y Z X Y Z X Y Z 1 22 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 2 6 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.39 3 8 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 -0.29 4 6 0.00 0.00 0.00 0.00 0.57 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.39 7 8 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 -0.29 8 6 0.00 0.00 0.00 0.00 0.57 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 10 6 0.39 0.00 0.00 0.00 0.00 0.00 0.41 0.00 0.00 11 8 -0.29 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 12 6 0.39 0.00 0.00 0.00 0.00 0.00 0.41 0.00 0.00 13 8 -0.29 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 31 32 33 EG EG A1G Frequencies -- 1870.3079 1870.3079 1990.1124 Red. masses -- 13.3386 13.3386 13.3305 Frc consts -- 27.4907 27.4907 31.1064 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.33 0.00 0.00 -0.33 0.00 0.00 0.33 3 8 0.00 0.00 -0.24 0.00 0.00 0.24 0.00 0.00 -0.24 4 6 0.00 -0.45 0.00 0.00 -0.12 0.00 0.00 0.33 0.00 5 8 0.00 0.32 0.00 0.00 0.09 0.00 0.00 -0.24 0.00 6 6 0.00 0.00 -0.33 0.00 0.00 0.33 0.00 0.00 -0.33 7 8 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 0.00 0.24 8 6 0.00 0.45 0.00 0.00 0.12 0.00 0.00 -0.33 0.00 9 8 0.00 -0.32 0.00 0.00 -0.09 0.00 0.00 0.24 0.00 10 6 -0.12 0.00 0.00 -0.45 0.00 0.00 -0.33 0.00 0.00 11 8 0.09 0.00 0.00 0.32 0.00 0.00 0.24 0.00 0.00 12 6 0.12 0.00 0.00 0.45 0.00 0.00 0.33 0.00 0.00 13 8 -0.09 0.00 0.00 -0.32 0.00 0.00 -0.24 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 22 and mass 47.94795 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Molecular mass: 215.91743 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3101.998663101.998663101.99866 X 0.44721 0.89443 0.00000 Y 0.89443 -0.44721 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 24. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02792 0.02792 0.02792 Rotational constants (GHZ): 0.58180 0.58180 0.58180 Zero-point vibrational energy 120552.4 (Joules/Mol) 28.81271 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.25 44.25 44.25 96.77 96.77 (Kelvin) 96.77 104.81 104.81 104.81 518.90 518.90 518.90 520.38 524.28 524.28 647.79 647.79 647.79 691.81 691.81 691.81 701.60 701.60 701.60 919.92 919.92 919.92 2668.83 2668.83 2668.83 2690.95 2690.95 2863.32 Zero-point correction= 0.045916 (Hartree/Particle) Thermal correction to Energy= 0.060858 Thermal correction to Enthalpy= 0.061802 Thermal correction to Gibbs Free Energy= 0.002811 Sum of electronic and zero-point Energies= -738.040118 Sum of electronic and thermal Energies= -738.025176 Sum of electronic and thermal Enthalpies= -738.024232 Sum of electronic and thermal Free Energies= -738.083224 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.189 47.778 124.158 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.012 Rotational 0.889 2.981 25.453 Vibrational 36.412 41.816 56.693 Vibration 1 0.594 1.984 5.780 Vibration 2 0.594 1.984 5.780 Vibration 3 0.594 1.984 5.780 Vibration 4 0.598 1.970 4.232 Vibration 5 0.598 1.970 4.232 Vibration 6 0.598 1.970 4.232 Vibration 7 0.599 1.967 4.075 Vibration 8 0.599 1.967 4.075 Vibration 9 0.599 1.967 4.075 Vibration 10 0.735 1.553 1.119 Vibration 11 0.735 1.553 1.119 Vibration 12 0.735 1.553 1.119 Vibration 13 0.736 1.551 1.115 Vibration 14 0.738 1.546 1.103 Vibration 15 0.738 1.546 1.103 Vibration 16 0.809 1.360 0.795 Vibration 17 0.809 1.360 0.795 Vibration 18 0.809 1.360 0.795 Vibration 19 0.837 1.293 0.708 Vibration 20 0.837 1.293 0.708 Vibration 21 0.837 1.293 0.708 Vibration 22 0.844 1.277 0.690 Vibration 23 0.844 1.277 0.690 Vibration 24 0.844 1.277 0.690 Q Log10(Q) Ln(Q) Total Bot 0.509489D-01 -1.292865 -2.976933 Total V=0 0.671385D+20 19.826972 45.653290 Vib (Bot) 0.501361D-14 -14.299850 -32.926621 Vib (Bot) 1 0.673234D+01 0.828166 1.906923 Vib (Bot) 2 0.673234D+01 0.828166 1.906923 Vib (Bot) 3 0.673234D+01 0.828166 1.906923 Vib (Bot) 4 0.306754D+01 0.486791 1.120877 Vib (Bot) 5 0.306754D+01 0.486791 1.120877 Vib (Bot) 6 0.306754D+01 0.486791 1.120877 Vib (Bot) 7 0.283012D+01 0.451805 1.040319 Vib (Bot) 8 0.283012D+01 0.451805 1.040319 Vib (Bot) 9 0.283012D+01 0.451805 1.040319 Vib (Bot) 10 0.508002D+00 -0.294135 -0.677270 Vib (Bot) 11 0.508002D+00 -0.294135 -0.677270 Vib (Bot) 12 0.508002D+00 -0.294135 -0.677270 Vib (Bot) 13 0.506205D+00 -0.295673 -0.680813 Vib (Bot) 14 0.501520D+00 -0.299712 -0.690112 Vib (Bot) 15 0.501520D+00 -0.299712 -0.690112 Vib (Bot) 16 0.380807D+00 -0.419295 -0.965462 Vib (Bot) 17 0.380807D+00 -0.419295 -0.965462 Vib (Bot) 18 0.380807D+00 -0.419295 -0.965462 Vib (Bot) 19 0.347581D+00 -0.458944 -1.056759 Vib (Bot) 20 0.347581D+00 -0.458944 -1.056759 Vib (Bot) 21 0.347581D+00 -0.458944 -1.056759 Vib (Bot) 22 0.340719D+00 -0.467604 -1.076698 Vib (Bot) 23 0.340719D+00 -0.467604 -1.076698 Vib (Bot) 24 0.340719D+00 -0.467604 -1.076698 Vib (V=0) 0.660675D+07 6.819988 15.703602 Vib (V=0) 1 0.725088D+01 0.860391 1.981123 Vib (V=0) 2 0.725088D+01 0.860391 1.981123 Vib (V=0) 3 0.725088D+01 0.860391 1.981123 Vib (V=0) 4 0.360803D+01 0.557270 1.283161 Vib (V=0) 5 0.360803D+01 0.557270 1.283161 Vib (V=0) 6 0.360803D+01 0.557270 1.283161 Vib (V=0) 7 0.337395D+01 0.528138 1.216083 Vib (V=0) 8 0.337395D+01 0.528138 1.216083 Vib (V=0) 9 0.337395D+01 0.528138 1.216083 Vib (V=0) 10 0.121279D+01 0.083785 0.192921 Vib (V=0) 11 0.121279D+01 0.083785 0.192921 Vib (V=0) 12 0.121279D+01 0.083785 0.192921 Vib (V=0) 13 0.121151D+01 0.083326 0.191866 Vib (V=0) 14 0.120818D+01 0.082132 0.189117 Vib (V=0) 15 0.120818D+01 0.082132 0.189117 Vib (V=0) 16 0.112850D+01 0.052502 0.120891 Vib (V=0) 17 0.112850D+01 0.052502 0.120891 Vib (V=0) 18 0.112850D+01 0.052502 0.120891 Vib (V=0) 19 0.110894D+01 0.044909 0.103408 Vib (V=0) 20 0.110894D+01 0.044909 0.103408 Vib (V=0) 21 0.110894D+01 0.044909 0.103408 Vib (V=0) 22 0.110505D+01 0.043383 0.099893 Vib (V=0) 23 0.110505D+01 0.043383 0.099893 Vib (V=0) 24 0.110505D+01 0.043383 0.099893 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.124706D+09 8.095887 18.641468 Rotational 0.814887D+05 4.911098 11.308220 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000098134 3 8 0.000000000 0.000000000 -0.000119046 4 6 0.000000000 0.000098134 0.000000000 5 8 0.000000000 -0.000119046 0.000000000 6 6 0.000000000 0.000000000 -0.000098134 7 8 0.000000000 0.000000000 0.000119046 8 6 0.000000000 -0.000098134 0.000000000 9 8 0.000000000 0.000119046 0.000000000 10 6 -0.000098134 0.000000000 0.000000000 11 8 0.000119046 0.000000000 0.000000000 12 6 0.000098134 0.000000000 0.000000000 13 8 -0.000119046 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119046 RMS 0.000060514 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 --- 0.00054 0.00054 0.00054 0.00299 0.00299 Eigenvalues --- 0.00299 0.00309 0.00309 0.00309 0.06335 Eigenvalues --- 0.06335 0.06335 0.06984 0.07083 0.07083 Eigenvalues --- 0.11090 0.11090 0.11090 0.11212 0.11212 Eigenvalues --- 0.11212 0.11572 0.11572 0.11572 0.45307 Eigenvalues --- 0.45307 0.45307 1.77733 1.77733 1.77733 Eigenvalues --- 1.80250 1.80250 2.03928 Angle between quadratic step and forces= 67.33 degrees. ClnCor: largest displacement from symmetrization is 2.70D-11 for atom 13. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.86772 0.00010 0.00000 -0.00013 -0.00013 3.86759 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 6.10419 -0.00012 0.00000 -0.00024 -0.00024 6.10395 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 3.86772 0.00010 0.00000 -0.00013 -0.00013 3.86759 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 6.10419 -0.00012 0.00000 -0.00024 -0.00024 6.10395 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -3.86772 -0.00010 0.00000 0.00013 0.00013 -3.86759 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -6.10419 0.00012 0.00000 0.00024 0.00024 -6.10395 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -3.86772 -0.00010 0.00000 0.00013 0.00013 -3.86759 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -6.10419 0.00012 0.00000 0.00024 0.00024 -6.10395 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -3.86772 -0.00010 0.00000 0.00013 0.00013 -3.86759 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 -6.10419 0.00012 0.00000 0.00024 0.00024 -6.10395 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 3.86772 0.00010 0.00000 -0.00013 -0.00013 3.86759 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 6.10419 -0.00012 0.00000 -0.00024 -0.00024 6.10395 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 0.000119 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000245 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-4.937975D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-026|Freq|RB3LYP|Gen|C6O6Ti1(2-)|KS4817| 09-May-2019|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read| |Ti(CO)6 Optimization Freq||-2,1|Ti,0.,0.,0.|C,0.,0.,2.046707|O,0.,0., 3.230199|C,0.,2.046707,0.|O,0.,3.230199,0.|C,0.,0.,-2.046707|O,0.,0.,- 3.230199|C,0.,-2.046707,0.|O,0.,-3.230199,0.|C,-2.046707,0.,0.|O,-3.23 0199,0.,0.|C,2.046707,0.,0.|O,3.230199,0.,0.||Version=EM64W-G09RevD.01 |State=1-A1G|HF=-738.0860343|RMSD=8.882e-009|RMSF=6.051e-005|ZeroPoint =0.045916|Thermal=0.0608581|Dipole=0.,0.,0.|DipoleDeriv=-2.2548614,0., 0.,0.,-2.2548614,0.,0.,0.,-2.2548614,0.2521513,0.,0.,0.,0.2521513,0.,0 .,0.,3.3298597,-0.2985786,0.,0.,0.,-0.2985786,0.,0.,0.,-3.1095744,0.25 21513,0.,0.,0.,3.3298597,0.,0.,0.,0.2521513,-0.2985786,0.,0.,0.,-3.109 5744,0.,0.,0.,-0.2985786,0.2521513,0.,0.,0.,0.2521513,0.,0.,0.,3.32985 97,-0.2985786,0.,0.,0.,-0.2985786,0.,0.,0.,-3.1095744,0.2521513,0.,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 19:45:10 2019.