Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7364. 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 23-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\Ti Complex\Ti_Opt+freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity pseudo=read gfinput ---------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- Ti Opt+Freq ----------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 Ti -1.42415 1.50155 0. C 0.66585 1.50155 0. O 1.98585 1.50155 0. C -1.42415 1.50155 2.09 O -1.42415 1.50155 3.41 C -1.42415 -0.58845 0. O -1.42415 -1.90845 0. C -3.51415 1.50155 0. O -4.83415 1.50155 0. C -1.42415 1.50155 -2.09 O -1.42415 1.50155 -3.41 C -1.42415 3.59155 0. O -1.42415 4.91155 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.09 estimate D2E/DX2 ! ! R2 R(1,4) 2.09 estimate D2E/DX2 ! ! R3 R(1,6) 2.09 estimate D2E/DX2 ! ! R4 R(1,8) 2.09 estimate D2E/DX2 ! ! R5 R(1,10) 2.09 estimate D2E/DX2 ! ! R6 R(1,12) 2.09 estimate D2E/DX2 ! ! R7 R(2,3) 1.32 estimate D2E/DX2 ! ! R8 R(4,5) 1.32 estimate D2E/DX2 ! ! R9 R(6,7) 1.32 estimate D2E/DX2 ! ! R10 R(8,9) 1.32 estimate D2E/DX2 ! ! R11 R(10,11) 1.32 estimate D2E/DX2 ! ! R12 R(12,13) 1.32 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,10) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,12) 90.0 estimate D2E/DX2 ! ! A5 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A6 A(4,1,8) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,12) 90.0 estimate D2E/DX2 ! ! A8 A(6,1,8) 90.0 estimate D2E/DX2 ! ! A9 A(6,1,10) 90.0 estimate D2E/DX2 ! ! A10 A(8,1,10) 90.0 estimate D2E/DX2 ! ! A11 A(8,1,12) 90.0 estimate D2E/DX2 ! ! A12 A(10,1,12) 90.0 estimate D2E/DX2 ! ! A13 L(2,1,8,4,-1) 180.0 estimate D2E/DX2 ! ! A14 L(4,1,10,2,-1) 180.0 estimate D2E/DX2 ! ! A15 L(6,1,12,2,-1) 180.0 estimate D2E/DX2 ! ! A16 L(1,2,3,5,-1) 180.0 estimate D2E/DX2 ! ! A17 L(1,4,5,3,-1) 180.0 estimate D2E/DX2 ! ! A18 L(1,6,7,3,-1) 180.0 estimate D2E/DX2 ! ! A19 L(1,8,9,5,-1) 180.0 estimate D2E/DX2 ! ! A20 L(1,10,11,3,-1) 180.0 estimate D2E/DX2 ! ! A21 L(1,12,13,3,-1) 180.0 estimate D2E/DX2 ! ! A22 L(2,1,8,4,-2) 180.0 estimate D2E/DX2 ! ! A23 L(4,1,10,2,-2) 180.0 estimate D2E/DX2 ! ! A24 L(6,1,12,2,-2) 180.0 estimate D2E/DX2 ! ! A25 L(1,2,3,5,-2) 180.0 estimate D2E/DX2 ! ! A26 L(1,4,5,3,-2) 180.0 estimate D2E/DX2 ! ! A27 L(1,6,7,3,-2) 180.0 estimate D2E/DX2 ! ! A28 L(1,8,9,5,-2) 180.0 estimate D2E/DX2 ! ! A29 L(1,10,11,3,-2) 180.0 estimate D2E/DX2 ! ! A30 L(1,12,13,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,6,4) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,12,4) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,10,6) 90.0 estimate D2E/DX2 ! ! D4 D(2,1,12,10) 90.0 estimate D2E/DX2 ! ! D5 D(4,1,8,6) -90.0 estimate D2E/DX2 ! ! D6 D(4,1,12,8) -90.0 estimate D2E/DX2 ! ! D7 D(6,1,10,8) 90.0 estimate D2E/DX2 ! ! D8 D(8,1,12,10) -90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 60 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 22 0 -1.424149 1.501548 0.000000 2 6 0 0.665851 1.501548 0.000000 3 8 0 1.985851 1.501548 0.000000 4 6 0 -1.424149 1.501548 2.090000 5 8 0 -1.424149 1.501548 3.410000 6 6 0 -1.424149 -0.588452 0.000000 7 8 0 -1.424149 -1.908452 0.000000 8 6 0 -3.514149 1.501548 0.000000 9 8 0 -4.834149 1.501548 0.000000 10 6 0 -1.424149 1.501548 -2.090000 11 8 0 -1.424149 1.501548 -3.410000 12 6 0 -1.424149 3.591548 0.000000 13 8 0 -1.424149 4.911548 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ti 0.000000 2 C 2.090000 0.000000 3 O 3.410000 1.320000 0.000000 4 C 2.090000 2.955706 3.999525 0.000000 5 O 3.410000 3.999525 4.822468 1.320000 0.000000 6 C 2.090000 2.955706 3.999525 2.955706 3.999525 7 O 3.410000 3.999525 4.822468 3.999525 4.822468 8 C 2.090000 4.180000 5.500000 2.955706 3.999525 9 O 3.410000 5.500000 6.820000 3.999525 4.822468 10 C 2.090000 2.955706 3.999525 4.180000 5.500000 11 O 3.410000 3.999525 4.822468 5.500000 6.820000 12 C 2.090000 2.955706 3.999525 2.955706 3.999525 13 O 3.410000 3.999525 4.822468 3.999525 4.822468 6 7 8 9 10 6 C 0.000000 7 O 1.320000 0.000000 8 C 2.955706 3.999525 0.000000 9 O 3.999525 4.822468 1.320000 0.000000 10 C 2.955706 3.999525 2.955706 3.999525 0.000000 11 O 3.999525 4.822468 3.999525 4.822468 1.320000 12 C 4.180000 5.500000 2.955706 3.999525 2.955706 13 O 5.500000 6.820000 3.999525 4.822468 3.999525 11 12 13 11 O 0.000000 12 C 3.999525 0.000000 13 O 4.822468 1.320000 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 2.090000 3 8 0 0.000000 0.000000 3.410000 4 6 0 0.000000 2.090000 0.000000 5 8 0 0.000000 3.410000 0.000000 6 6 0 -2.090000 0.000000 0.000000 7 8 0 -3.410000 0.000000 0.000000 8 6 0 0.000000 0.000000 -2.090000 9 8 0 0.000000 0.000000 -3.410000 10 6 0 0.000000 -2.090000 0.000000 11 8 0 0.000000 -3.410000 0.000000 12 6 0 2.090000 0.000000 0.000000 13 8 0 3.410000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5299526 0.5299526 0.5299526 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 684.5412551832 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= 1459 LenP2D= 6432. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 5.65D-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) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (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) = -737.931550626 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0578 ********************************************************************** 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) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (EG) (EG) (T1G) (T1G) (T1G) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (EU) (EU) (A2G) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (EG) (EG) (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 -- -18.91247 -18.91247 -18.91245 -18.91245 -18.91245 Alpha occ. eigenvalues -- -18.91243 -10.01607 -10.01607 -10.01598 -10.01598 Alpha occ. eigenvalues -- -10.01598 -10.01595 -2.04749 -1.17002 -1.17002 Alpha occ. eigenvalues -- -1.17002 -0.73768 -0.73711 -0.73711 -0.73711 Alpha occ. eigenvalues -- -0.73696 -0.73696 -0.28902 -0.25963 -0.25963 Alpha occ. eigenvalues -- -0.25963 -0.25765 -0.25765 -0.14645 -0.11081 Alpha occ. eigenvalues -- -0.11081 -0.11081 -0.10749 -0.10749 -0.10749 Alpha occ. eigenvalues -- -0.10103 -0.10103 -0.09511 -0.09511 -0.09511 Alpha occ. eigenvalues -- -0.09066 -0.09066 -0.09066 -0.07477 -0.07477 Alpha occ. eigenvalues -- -0.07477 0.09840 0.09840 0.09840 Alpha virt. eigenvalues -- 0.21242 0.21242 0.21242 0.21640 0.21640 Alpha virt. eigenvalues -- 0.21640 0.23280 0.23280 0.23280 0.27014 Alpha virt. eigenvalues -- 0.27014 0.27014 0.29486 0.33165 0.33165 Alpha virt. eigenvalues -- 0.33165 0.34881 0.34881 0.43728 0.43728 Alpha virt. eigenvalues -- 0.43728 0.54327 0.56742 0.56742 0.59415 Alpha virt. eigenvalues -- 0.59415 0.59415 0.71177 0.71177 0.74837 Alpha virt. eigenvalues -- 0.74837 0.74837 0.84616 0.86719 0.86719 Alpha virt. eigenvalues -- 0.86719 0.88467 0.88467 0.88467 0.89349 Alpha virt. eigenvalues -- 0.89349 0.89349 0.99954 0.99954 1.01603 Alpha virt. eigenvalues -- 1.01603 1.01603 1.08782 1.10431 1.10431 Alpha virt. eigenvalues -- 1.10431 1.14921 1.14921 1.14921 1.16014 Alpha virt. eigenvalues -- 1.16014 1.17984 1.23707 1.23707 1.23707 Alpha virt. eigenvalues -- 1.23878 1.23878 1.23878 1.27924 1.27924 Alpha virt. eigenvalues -- 1.27924 1.34915 1.34915 1.34915 1.35507 Alpha virt. eigenvalues -- 1.35507 1.35507 1.67245 1.67245 1.72802 Alpha virt. eigenvalues -- 1.75047 1.75047 1.75047 1.76275 1.76275 Alpha virt. eigenvalues -- 1.76275 1.76681 1.76681 1.76681 1.83007 Alpha virt. eigenvalues -- 1.83007 1.83007 1.85643 1.85833 1.85833 Alpha virt. eigenvalues -- 1.86071 1.87430 1.87430 1.87430 1.92647 Alpha virt. eigenvalues -- 1.92647 1.92647 1.99800 1.99800 2.00472 Alpha virt. eigenvalues -- 2.00472 2.00472 2.03755 2.03755 2.17593 Alpha virt. eigenvalues -- 2.17728 2.17728 2.17894 2.18494 2.18494 Alpha virt. eigenvalues -- 2.18494 2.21733 2.21733 2.21733 2.29389 Alpha virt. eigenvalues -- 2.29389 2.44498 2.44498 2.44498 2.48411 Alpha virt. eigenvalues -- 2.53974 2.53974 2.71466 2.71466 2.71466 Alpha virt. eigenvalues -- 2.71500 2.71500 2.71500 2.72293 2.72293 Alpha virt. eigenvalues -- 2.72293 2.73779 2.73779 2.73779 3.14345 Alpha virt. eigenvalues -- 3.17188 3.17188 3.17188 3.18934 3.18934 Alpha virt. eigenvalues -- 37.39135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ti 11.083472 0.280810 -0.022240 0.280810 -0.022240 0.280810 2 C 0.280810 4.969575 0.482132 0.004248 -0.000817 0.004248 3 O -0.022240 0.482132 8.030593 -0.000817 0.000006 -0.000817 4 C 0.280810 0.004248 -0.000817 4.969575 0.482132 0.004248 5 O -0.022240 -0.000817 0.000006 0.482132 8.030593 -0.000817 6 C 0.280810 0.004248 -0.000817 0.004248 -0.000817 4.969575 7 O -0.022240 -0.000817 0.000006 -0.000817 0.000006 0.482132 8 C 0.280810 -0.005982 0.000010 0.004248 -0.000817 0.004248 9 O -0.022240 0.000010 0.000000 -0.000817 0.000006 -0.000817 10 C 0.280810 0.004248 -0.000817 -0.005982 0.000010 0.004248 11 O -0.022240 -0.000817 0.000006 0.000010 0.000000 -0.000817 12 C 0.280810 0.004248 -0.000817 0.004248 -0.000817 -0.005982 13 O -0.022240 -0.000817 0.000006 -0.000817 0.000006 0.000010 7 8 9 10 11 12 1 Ti -0.022240 0.280810 -0.022240 0.280810 -0.022240 0.280810 2 C -0.000817 -0.005982 0.000010 0.004248 -0.000817 0.004248 3 O 0.000006 0.000010 0.000000 -0.000817 0.000006 -0.000817 4 C -0.000817 0.004248 -0.000817 -0.005982 0.000010 0.004248 5 O 0.000006 -0.000817 0.000006 0.000010 0.000000 -0.000817 6 C 0.482132 0.004248 -0.000817 0.004248 -0.000817 -0.005982 7 O 8.030593 -0.000817 0.000006 -0.000817 0.000006 0.000010 8 C -0.000817 4.969575 0.482132 0.004248 -0.000817 0.004248 9 O 0.000006 0.482132 8.030593 -0.000817 0.000006 -0.000817 10 C -0.000817 0.004248 -0.000817 4.969575 0.482132 0.004248 11 O 0.000006 -0.000817 0.000006 0.482132 8.030593 -0.000817 12 C 0.000010 0.004248 -0.000817 0.004248 -0.000817 4.969575 13 O 0.000000 -0.000817 0.000006 -0.000817 0.000006 0.482132 13 1 Ti -0.022240 2 C -0.000817 3 O 0.000006 4 C -0.000817 5 O 0.000006 6 C 0.000010 7 O 0.000000 8 C -0.000817 9 O 0.000006 10 C -0.000817 11 O 0.000006 12 C 0.482132 13 O 8.030593 Mulliken charges: 1 1 Ti -0.634890 2 C 0.259731 3 O -0.487250 4 C 0.259731 5 O -0.487250 6 C 0.259731 7 O -0.487250 8 C 0.259731 9 O -0.487250 10 C 0.259731 11 O -0.487250 12 C 0.259731 13 O -0.487250 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ti -0.634890 2 C 0.259731 3 O -0.487250 4 C 0.259731 5 O -0.487250 6 C 0.259731 7 O -0.487250 8 C 0.259731 9 O -0.487250 10 C 0.259731 11 O -0.487250 12 C 0.259731 13 O -0.487250 Electronic spatial extent (au): = 2830.1504 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= -123.4782 YY= -123.4782 ZZ= -123.4782 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= -1663.4976 YYYY= -1663.4976 ZZZZ= -1663.4976 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -390.9566 XXZZ= -390.9566 YYZZ= -390.9566 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.845412551832D+02 E-N=-3.116557186600D+03 KE= 6.976063186408D+02 Symmetry AG KE= 3.141929293064D+02 Symmetry B1G KE= 1.148903797737D+01 Symmetry B2G KE= 1.148903797737D+01 Symmetry B3G KE= 1.148903797737D+01 Symmetry AU KE= 3.989387863354D-33 Symmetry B1U KE= 1.163154251341D+02 Symmetry B2U KE= 1.163154251341D+02 Symmetry B3U KE= 1.163154251341D+02 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1459 LenP2D= 6432. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** 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 0.152188711 0.000000000 0.000000000 3 8 -0.167001002 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.152188711 5 8 0.000000000 0.000000000 -0.167001002 6 6 0.000000000 -0.152188711 0.000000000 7 8 0.000000000 0.167001002 0.000000000 8 6 -0.152188711 0.000000000 0.000000000 9 8 0.167001002 0.000000000 0.000000000 10 6 0.000000000 0.000000000 -0.152188711 11 8 0.000000000 0.000000000 0.167001002 12 6 0.000000000 0.152188711 0.000000000 13 8 0.000000000 -0.167001002 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.167001002 RMS 0.088622569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.167001002 RMS 0.058077953 Search for a local minimum. Step number 1 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.07894 0.09199 0.10053 Eigenvalues --- 0.10438 0.10779 0.11409 0.11409 0.11409 Eigenvalues --- 0.11409 0.11409 0.11409 0.12287 0.13149 Eigenvalues --- 0.19630 0.21785 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.61931 RFO step: Lambda=-2.06689086D-01 EMin= 2.75002694D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.05167858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.82D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94953 -0.01481 0.00000 -0.02727 -0.02727 3.92226 R2 3.94953 -0.01481 0.00000 -0.02727 -0.02727 3.92226 R3 3.94953 -0.01481 0.00000 -0.02727 -0.02727 3.92226 R4 3.94953 -0.01481 0.00000 -0.02727 -0.02727 3.92226 R5 3.94953 -0.01481 0.00000 -0.02727 -0.02727 3.92226 R6 3.94953 -0.01481 0.00000 -0.02727 -0.02727 3.92226 R7 2.49444 -0.16700 0.00000 -0.11940 -0.11940 2.37504 R8 2.49444 -0.16700 0.00000 -0.11940 -0.11940 2.37504 R9 2.49444 -0.16700 0.00000 -0.11940 -0.11940 2.37504 R10 2.49444 -0.16700 0.00000 -0.11940 -0.11940 2.37504 R11 2.49444 -0.16700 0.00000 -0.11940 -0.11940 2.37504 R12 2.49444 -0.16700 0.00000 -0.11940 -0.11940 2.37504 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.167001 0.000450 NO RMS Force 0.058078 0.000300 NO Maximum Displacement 0.146670 0.001800 NO RMS Displacement 0.051679 0.001200 NO Predicted change in Energy=-9.532108D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 22 0 -1.424149 1.501548 0.000000 2 6 0 0.651421 1.501548 0.000000 3 8 0 1.908237 1.501548 0.000000 4 6 0 -1.424149 1.501548 2.075570 5 8 0 -1.424149 1.501548 3.332386 6 6 0 -1.424149 -0.574022 0.000000 7 8 0 -1.424149 -1.830838 0.000000 8 6 0 -3.499718 1.501548 0.000000 9 8 0 -4.756534 1.501548 0.000000 10 6 0 -1.424149 1.501548 -2.075570 11 8 0 -1.424149 1.501548 -3.332386 12 6 0 -1.424149 3.577117 0.000000 13 8 0 -1.424149 4.833934 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ti 0.000000 2 C 2.075570 0.000000 3 O 3.332386 1.256816 0.000000 4 C 2.075570 2.935299 3.925912 0.000000 5 O 3.332386 3.925912 4.712705 1.256816 0.000000 6 C 2.075570 2.935299 3.925912 2.935299 3.925912 7 O 3.332386 3.925912 4.712705 3.925912 4.712705 8 C 2.075570 4.151139 5.407955 2.935299 3.925912 9 O 3.332386 5.407955 6.664771 3.925912 4.712705 10 C 2.075570 2.935299 3.925912 4.151139 5.407955 11 O 3.332386 3.925912 4.712705 5.407955 6.664771 12 C 2.075570 2.935299 3.925912 2.935299 3.925912 13 O 3.332386 3.925912 4.712705 3.925912 4.712705 6 7 8 9 10 6 C 0.000000 7 O 1.256816 0.000000 8 C 2.935299 3.925912 0.000000 9 O 3.925912 4.712705 1.256816 0.000000 10 C 2.935299 3.925912 2.935299 3.925912 0.000000 11 O 3.925912 4.712705 3.925912 4.712705 1.256816 12 C 4.151139 5.407955 2.935299 3.925912 2.935299 13 O 5.407955 6.664771 3.925912 4.712705 3.925912 11 12 13 11 O 0.000000 12 C 3.925912 0.000000 13 O 4.712705 1.256816 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 2.075570 3 8 0 0.000000 0.000000 3.332386 4 6 0 0.000000 2.075570 0.000000 5 8 0 0.000000 3.332386 0.000000 6 6 0 -2.075570 0.000000 0.000000 7 8 0 -3.332386 0.000000 0.000000 8 6 0 0.000000 0.000000 -2.075570 9 8 0 0.000000 0.000000 -3.332386 10 6 0 0.000000 -2.075570 0.000000 11 8 0 0.000000 -3.332386 0.000000 12 6 0 2.075570 0.000000 0.000000 13 8 0 3.332386 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5509633 0.5509633 0.5509633 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 699.4601503557 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= 6480. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 5.40D-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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\Ti Complex\Ti_Opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) Virtual (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (EG) (EG) (A1G) (EG) (EG) (A2G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2G) (EG) (EG) (A1G) (A1G) (EG) (EG) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) 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. 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) = -738.034566095 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0564 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1483 LenP2D= 6480. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** 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 0.100362450 0.000000000 0.000000000 3 8 -0.110228153 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.100362450 5 8 0.000000000 0.000000000 -0.110228153 6 6 0.000000000 -0.100362450 0.000000000 7 8 0.000000000 0.110228153 0.000000000 8 6 -0.100362450 0.000000000 0.000000000 9 8 0.110228153 0.000000000 0.000000000 10 6 0.000000000 0.000000000 -0.100362450 11 8 0.000000000 0.000000000 0.110228153 12 6 0.000000000 0.100362450 0.000000000 13 8 0.000000000 -0.110228153 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.110228153 RMS 0.058471383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110228153 RMS 0.038336788 Search for a local minimum. Step number 2 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.03D-01 DEPred=-9.53D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.07894 0.09199 0.10053 Eigenvalues --- 0.10438 0.10779 0.11409 0.11409 0.11409 Eigenvalues --- 0.11409 0.11409 0.11593 0.12287 0.13149 Eigenvalues --- 0.19630 0.21785 0.47272 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.61931 RFO step: Lambda=-1.51773205D-03 EMin= 2.75002694D-02 Quartic linear search produced a step of 1.20295. Iteration 1 RMS(Cart)= 0.04677982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.50D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92226 -0.00987 -0.03280 0.04609 0.01328 3.93554 R2 3.92226 -0.00987 -0.03280 0.04609 0.01328 3.93554 R3 3.92226 -0.00987 -0.03280 0.04609 0.01328 3.93554 R4 3.92226 -0.00987 -0.03280 0.04609 0.01328 3.93554 R5 3.92226 -0.00987 -0.03280 0.04609 0.01328 3.93554 R6 3.92226 -0.00987 -0.03280 0.04609 0.01328 3.93554 R7 2.37504 -0.11023 -0.14363 -0.00404 -0.14767 2.22737 R8 2.37504 -0.11023 -0.14363 -0.00404 -0.14767 2.22737 R9 2.37504 -0.11023 -0.14363 -0.00404 -0.14767 2.22737 R10 2.37504 -0.11023 -0.14363 -0.00404 -0.14767 2.22737 R11 2.37504 -0.11023 -0.14363 -0.00404 -0.14767 2.22737 R12 2.37504 -0.11023 -0.14363 -0.00404 -0.14767 2.22737 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.110228 0.000450 NO RMS Force 0.038337 0.000300 NO Maximum Displacement 0.134387 0.001800 NO RMS Displacement 0.046780 0.001200 NO Predicted change in Energy=-6.610581D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 22 0 -1.424149 1.501548 0.000000 2 6 0 0.658449 1.501548 0.000000 3 8 0 1.837123 1.501548 0.000000 4 6 0 -1.424149 1.501548 2.082598 5 8 0 -1.424149 1.501548 3.261271 6 6 0 -1.424149 -0.581050 0.000000 7 8 0 -1.424149 -1.759723 0.000000 8 6 0 -3.506746 1.501548 0.000000 9 8 0 -4.685420 1.501548 0.000000 10 6 0 -1.424149 1.501548 -2.082598 11 8 0 -1.424149 1.501548 -3.261271 12 6 0 -1.424149 3.584146 0.000000 13 8 0 -1.424149 4.762819 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ti 0.000000 2 C 2.082598 0.000000 3 O 3.261271 1.178674 0.000000 4 C 2.082598 2.945238 3.869509 0.000000 5 O 3.261271 3.869509 4.612134 1.178674 0.000000 6 C 2.082598 2.945238 3.869509 2.945238 3.869509 7 O 3.261271 3.869509 4.612134 3.869509 4.612134 8 C 2.082598 4.165195 5.343869 2.945238 3.869509 9 O 3.261271 5.343869 6.522542 3.869509 4.612134 10 C 2.082598 2.945238 3.869509 4.165195 5.343869 11 O 3.261271 3.869509 4.612134 5.343869 6.522542 12 C 2.082598 2.945238 3.869509 2.945238 3.869509 13 O 3.261271 3.869509 4.612134 3.869509 4.612134 6 7 8 9 10 6 C 0.000000 7 O 1.178674 0.000000 8 C 2.945238 3.869509 0.000000 9 O 3.869509 4.612134 1.178674 0.000000 10 C 2.945238 3.869509 2.945238 3.869509 0.000000 11 O 3.869509 4.612134 3.869509 4.612134 1.178674 12 C 4.165195 5.343869 2.945238 3.869509 2.945238 13 O 5.343869 6.522542 3.869509 4.612134 3.869509 11 12 13 11 O 0.000000 12 C 3.869509 0.000000 13 O 4.612134 1.178674 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 2.082598 3 8 0 0.000000 0.000000 3.261271 4 6 0 0.000000 2.082598 0.000000 5 8 0 0.000000 3.261271 0.000000 6 6 0 -2.082598 0.000000 0.000000 7 8 0 -3.261271 0.000000 0.000000 8 6 0 0.000000 0.000000 -2.082598 9 8 0 0.000000 0.000000 -3.261271 10 6 0 0.000000 -2.082598 0.000000 11 8 0 0.000000 -3.261271 0.000000 12 6 0 2.082598 0.000000 0.000000 13 8 0 3.261271 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5686935 0.5686935 0.5686935 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 713.6271816640 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= 6540. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 5.36D-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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\Ti Complex\Ti_Opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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 (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (A1G) (EG) (EG) (A2G) (EG) (EG) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2G) (EG) (EG) (A1G) (A1G) (EG) (EG) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) 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. 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) = -738.084010414 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0540 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1483 LenP2D= 6540. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** 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 -0.016349441 0.000000000 0.000000000 3 8 0.007697734 0.000000000 0.000000000 4 6 0.000000000 0.000000000 -0.016349441 5 8 0.000000000 0.000000000 0.007697734 6 6 0.000000000 0.016349441 0.000000000 7 8 0.000000000 -0.007697734 0.000000000 8 6 0.016349441 0.000000000 0.000000000 9 8 -0.007697734 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.016349441 11 8 0.000000000 0.000000000 -0.007697734 12 6 0.000000000 -0.016349441 0.000000000 13 8 0.000000000 0.007697734 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016349441 RMS 0.007088011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008651707 RMS 0.004011590 Search for a local minimum. Step number 3 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.94D-02 DEPred=-6.61D-02 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 8.4853D-01 1.0895D+00 Trust test= 7.48D-01 RLast= 3.63D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.07894 0.09199 0.10053 Eigenvalues --- 0.10438 0.10779 0.11409 0.11409 0.11409 Eigenvalues --- 0.11409 0.11409 0.11608 0.12287 0.13149 Eigenvalues --- 0.19630 0.21785 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.80078 RFO step: Lambda=-3.65881237D-03 EMin= 2.75002694D-02 Quartic linear search produced a step of -0.05671. Iteration 1 RMS(Cart)= 0.03314939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.24D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93554 -0.00865 -0.00075 -0.07130 -0.07205 3.86349 R2 3.93554 -0.00865 -0.00075 -0.07130 -0.07205 3.86349 R3 3.93554 -0.00865 -0.00075 -0.07130 -0.07205 3.86349 R4 3.93554 -0.00865 -0.00075 -0.07130 -0.07205 3.86349 R5 3.93554 -0.00865 -0.00075 -0.07130 -0.07205 3.86349 R6 3.93554 -0.00865 -0.00075 -0.07130 -0.07205 3.86349 R7 2.22737 0.00770 0.00837 0.00070 0.00908 2.23645 R8 2.22737 0.00770 0.00837 0.00070 0.00908 2.23645 R9 2.22737 0.00770 0.00837 0.00070 0.00908 2.23645 R10 2.22737 0.00770 0.00837 0.00070 0.00908 2.23645 R11 2.22737 0.00770 0.00837 0.00070 0.00908 2.23645 R12 2.22737 0.00770 0.00837 0.00070 0.00908 2.23645 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.008652 0.000450 NO RMS Force 0.004012 0.000300 NO Maximum Displacement 0.072051 0.001800 NO RMS Displacement 0.033149 0.001200 NO Predicted change in Energy=-2.219218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 22 0 -1.424149 1.501548 0.000000 2 6 0 0.620321 1.501548 0.000000 3 8 0 1.803797 1.501548 0.000000 4 6 0 -1.424149 1.501548 2.044470 5 8 0 -1.424149 1.501548 3.227946 6 6 0 -1.424149 -0.542922 0.000000 7 8 0 -1.424149 -1.726398 0.000000 8 6 0 -3.468618 1.501548 0.000000 9 8 0 -4.652094 1.501548 0.000000 10 6 0 -1.424149 1.501548 -2.044470 11 8 0 -1.424149 1.501548 -3.227946 12 6 0 -1.424149 3.546018 0.000000 13 8 0 -1.424149 4.729494 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ti 0.000000 2 C 2.044470 0.000000 3 O 3.227946 1.183476 0.000000 4 C 2.044470 2.891317 3.820928 0.000000 5 O 3.227946 3.820928 4.565005 1.183476 0.000000 6 C 2.044470 2.891317 3.820928 2.891317 3.820928 7 O 3.227946 3.820928 4.565005 3.820928 4.565005 8 C 2.044470 4.088940 5.272416 2.891317 3.820928 9 O 3.227946 5.272416 6.455892 3.820928 4.565005 10 C 2.044470 2.891317 3.820928 4.088940 5.272416 11 O 3.227946 3.820928 4.565005 5.272416 6.455892 12 C 2.044470 2.891317 3.820928 2.891317 3.820928 13 O 3.227946 3.820928 4.565005 3.820928 4.565005 6 7 8 9 10 6 C 0.000000 7 O 1.183476 0.000000 8 C 2.891317 3.820928 0.000000 9 O 3.820928 4.565005 1.183476 0.000000 10 C 2.891317 3.820928 2.891317 3.820928 0.000000 11 O 3.820928 4.565005 3.820928 4.565005 1.183476 12 C 4.088940 5.272416 2.891317 3.820928 2.891317 13 O 5.272416 6.455892 3.820928 4.565005 3.820928 11 12 13 11 O 0.000000 12 C 3.820928 0.000000 13 O 4.565005 1.183476 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 2.044470 3 8 0 0.000000 0.000000 3.227946 4 6 0 0.000000 2.044470 0.000000 5 8 0 0.000000 3.227946 0.000000 6 6 0 -2.044470 0.000000 0.000000 7 8 0 -3.227946 0.000000 0.000000 8 6 0 0.000000 0.000000 -2.044470 9 8 0 0.000000 0.000000 -3.227946 10 6 0 0.000000 -2.044470 0.000000 11 8 0 0.000000 -3.227946 0.000000 12 6 0 2.044470 0.000000 0.000000 13 8 0 3.227946 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5827188 0.5827188 0.5827188 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 721.2780477927 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= 6603. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 190 RedAO= T EigKep= 4.86D-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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\Ti Complex\Ti_Opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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 (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (A1G) (EG) (EG) (EG) (EG) (A2G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2G) (EG) (EG) (A1G) (A1G) (EG) (EG) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) 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. 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) = -738.086027204 A.U. after 10 cycles NFock= 10 Conv=0.71D-09 -V/T= 2.0539 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1483 LenP2D= 6603. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** 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 0.000579408 0.000000000 0.000000000 3 8 0.000004489 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000579408 5 8 0.000000000 0.000000000 0.000004489 6 6 0.000000000 -0.000579408 0.000000000 7 8 0.000000000 -0.000004489 0.000000000 8 6 -0.000579408 0.000000000 0.000000000 9 8 -0.000004489 0.000000000 0.000000000 10 6 0.000000000 0.000000000 -0.000579408 11 8 0.000000000 0.000000000 -0.000004489 12 6 0.000000000 0.000579408 0.000000000 13 8 0.000000000 0.000004489 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579408 RMS 0.000227269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583896 RMS 0.000202274 Search for a local minimum. Step number 4 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -2.02D-03 DEPred=-2.22D-03 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 1.4270D+00 5.3365D-01 Trust test= 9.09D-01 RLast= 1.78D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.07894 0.09199 0.10053 Eigenvalues --- 0.10438 0.10779 0.11409 0.11409 0.11409 Eigenvalues --- 0.11409 0.11409 0.12287 0.12775 0.13149 Eigenvalues --- 0.19630 0.21785 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.82162 RFO step: Lambda=-1.40287719D-06 EMin= 2.75002694D-02 Quartic linear search produced a step of -0.05281. Iteration 1 RMS(Cart)= 0.00207862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.87D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86349 0.00058 0.00380 0.00042 0.00423 3.86772 R2 3.86349 0.00058 0.00380 0.00042 0.00423 3.86772 R3 3.86349 0.00058 0.00380 0.00042 0.00423 3.86772 R4 3.86349 0.00058 0.00380 0.00042 0.00423 3.86772 R5 3.86349 0.00058 0.00380 0.00042 0.00423 3.86772 R6 3.86349 0.00058 0.00380 0.00042 0.00423 3.86772 R7 2.23645 0.00000 -0.00048 0.00051 0.00003 2.23647 R8 2.23645 0.00000 -0.00048 0.00051 0.00003 2.23647 R9 2.23645 0.00000 -0.00048 0.00051 0.00003 2.23647 R10 2.23645 0.00000 -0.00048 0.00051 0.00003 2.23647 R11 2.23645 0.00000 -0.00048 0.00051 0.00003 2.23647 R12 2.23645 0.00000 -0.00048 0.00051 0.00003 2.23647 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.004257 0.001800 NO RMS Displacement 0.002079 0.001200 NO Predicted change in Energy=-7.961628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 22 0 -1.424149 1.501548 0.000000 2 6 0 0.622559 1.501548 0.000000 3 8 0 1.806050 1.501548 0.000000 4 6 0 -1.424149 1.501548 2.046707 5 8 0 -1.424149 1.501548 3.230199 6 6 0 -1.424149 -0.545159 0.000000 7 8 0 -1.424149 -1.728651 0.000000 8 6 0 -3.470856 1.501548 0.000000 9 8 0 -4.654347 1.501548 0.000000 10 6 0 -1.424149 1.501548 -2.046707 11 8 0 -1.424149 1.501548 -3.230199 12 6 0 -1.424149 3.548255 0.000000 13 8 0 -1.424149 4.731747 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ti 0.000000 2 C 2.046707 0.000000 3 O 3.230199 1.183491 0.000000 4 C 2.046707 2.894481 3.824029 0.000000 5 O 3.230199 3.824029 4.568191 1.183491 0.000000 6 C 2.046707 2.894481 3.824029 2.894481 3.824029 7 O 3.230199 3.824029 4.568191 3.824029 4.568191 8 C 2.046707 4.093415 5.276906 2.894481 3.824029 9 O 3.230199 5.276906 6.460397 3.824029 4.568191 10 C 2.046707 2.894481 3.824029 4.093415 5.276906 11 O 3.230199 3.824029 4.568191 5.276906 6.460397 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 1.183491 0.000000 8 C 2.894481 3.824029 0.000000 9 O 3.824029 4.568191 1.183491 0.000000 10 C 2.894481 3.824029 2.894481 3.824029 0.000000 11 O 3.824029 4.568191 3.824029 4.568191 1.183491 12 C 4.093415 5.276906 2.894481 3.824029 2.894481 13 O 5.276906 6.460397 3.824029 4.568191 3.824029 11 12 13 11 O 0.000000 12 C 3.824029 0.000000 13 O 4.568191 1.183491 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 -2.046707 0.000000 0.000000 7 8 0 -3.230199 0.000000 0.000000 8 6 0 0.000000 0.000000 -2.046707 9 8 0 0.000000 0.000000 -3.230199 10 6 0 0.000000 -2.046707 0.000000 11 8 0 0.000000 -3.230199 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 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 720.7595181903 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\Ti Complex\Ti_Opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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 (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (EG) (EG) (A1G) (A1G) (EG) (EG) (EG) (EG) (A2G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2G) (EG) (EG) (A1G) (A1G) (EG) (EG) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T1G) (A2U) (EU) (EU) (A2U) (EU) (EU) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T2U) (T2U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) 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) = -738.086034321 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0539 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 11406 LenC2= 1483 LenP2D= 6597. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** 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 0.000097016 0.000000000 0.000000000 3 8 -0.000117992 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000097016 5 8 0.000000000 0.000000000 -0.000117992 6 6 0.000000000 -0.000097016 0.000000000 7 8 0.000000000 0.000117992 0.000000000 8 6 -0.000097016 0.000000000 0.000000000 9 8 0.000117992 0.000000000 0.000000000 10 6 0.000000000 0.000000000 -0.000097016 11 8 0.000000000 0.000000000 0.000117992 12 6 0.000000000 0.000097016 0.000000000 13 8 0.000000000 -0.000117992 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117992 RMS 0.000059916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117992 RMS 0.000041514 Search for a local minimum. Step number 5 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -7.12D-06 DEPred=-7.96D-06 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 1.4270D+00 3.1073D-02 Trust test= 8.94D-01 RLast= 1.04D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.02750 0.02750 0.02750 Eigenvalues --- 0.02750 0.02750 0.07894 0.09199 0.10053 Eigenvalues --- 0.10438 0.10779 0.11409 0.11409 0.11409 Eigenvalues --- 0.11409 0.11409 0.12287 0.13149 0.14211 Eigenvalues --- 0.19630 0.21785 0.61931 0.61931 0.61931 Eigenvalues --- 0.61931 0.61931 0.83362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.70803278D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96403 0.03597 Iteration 1 RMS(Cart)= 0.00010062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.44D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86772 -0.00002 -0.00015 0.00003 -0.00012 3.86759 R2 3.86772 -0.00002 -0.00015 0.00003 -0.00012 3.86759 R3 3.86772 -0.00002 -0.00015 0.00003 -0.00012 3.86759 R4 3.86772 -0.00002 -0.00015 0.00003 -0.00012 3.86759 R5 3.86772 -0.00002 -0.00015 0.00003 -0.00012 3.86759 R6 3.86772 -0.00002 -0.00015 0.00003 -0.00012 3.86759 R7 2.23647 -0.00012 0.00000 -0.00014 -0.00014 2.23634 R8 2.23647 -0.00012 0.00000 -0.00014 -0.00014 2.23634 R9 2.23647 -0.00012 0.00000 -0.00014 -0.00014 2.23634 R10 2.23647 -0.00012 0.00000 -0.00014 -0.00014 2.23634 R11 2.23647 -0.00012 0.00000 -0.00014 -0.00014 2.23634 R12 2.23647 -0.00012 0.00000 -0.00014 -0.00014 2.23634 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-5.674437D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0467 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0467 -DE/DX = 0.0 ! ! R3 R(1,6) 2.0467 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0467 -DE/DX = 0.0 ! ! R5 R(1,10) 2.0467 -DE/DX = 0.0 ! ! R6 R(1,12) 2.0467 -DE/DX = 0.0 ! ! R7 R(2,3) 1.1835 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.1835 -DE/DX = -0.0001 ! ! R9 R(6,7) 1.1835 -DE/DX = -0.0001 ! ! R10 R(8,9) 1.1835 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.1835 -DE/DX = -0.0001 ! ! R12 R(12,13) 1.1835 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,12) 90.0 -DE/DX = 0.0 ! ! A5 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A6 A(4,1,8) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,12) 90.0 -DE/DX = 0.0 ! ! A8 A(6,1,8) 90.0 -DE/DX = 0.0 ! ! A9 A(6,1,10) 90.0 -DE/DX = 0.0 ! ! A10 A(8,1,10) 90.0 -DE/DX = 0.0 ! ! A11 A(8,1,12) 90.0 -DE/DX = 0.0 ! ! A12 A(10,1,12) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,8,4,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(4,1,10,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(6,1,12,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(1,2,3,5,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(1,4,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(1,6,7,3,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,8,9,5,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(1,10,11,3,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(1,12,13,3,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(2,1,8,4,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(4,1,10,2,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(6,1,12,2,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(1,2,3,5,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(1,4,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(1,6,7,3,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,8,9,5,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(1,10,11,3,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(1,12,13,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,12,4) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,10,6) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,12,10) 90.0 -DE/DX = 0.0 ! ! D5 D(4,1,8,6) -90.0 -DE/DX = 0.0 ! ! D6 D(4,1,12,8) -90.0 -DE/DX = 0.0 ! ! D7 D(6,1,10,8) 90.0 -DE/DX = 0.0 ! ! D8 D(8,1,12,10) -90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 22 0 -1.424149 1.501548 0.000000 2 6 0 0.622559 1.501548 0.000000 3 8 0 1.806050 1.501548 0.000000 4 6 0 -1.424149 1.501548 2.046707 5 8 0 -1.424149 1.501548 3.230199 6 6 0 -1.424149 -0.545159 0.000000 7 8 0 -1.424149 -1.728651 0.000000 8 6 0 -3.470856 1.501548 0.000000 9 8 0 -4.654347 1.501548 0.000000 10 6 0 -1.424149 1.501548 -2.046707 11 8 0 -1.424149 1.501548 -3.230199 12 6 0 -1.424149 3.548255 0.000000 13 8 0 -1.424149 4.731747 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ti 0.000000 2 C 2.046707 0.000000 3 O 3.230199 1.183491 0.000000 4 C 2.046707 2.894481 3.824029 0.000000 5 O 3.230199 3.824029 4.568191 1.183491 0.000000 6 C 2.046707 2.894481 3.824029 2.894481 3.824029 7 O 3.230199 3.824029 4.568191 3.824029 4.568191 8 C 2.046707 4.093415 5.276906 2.894481 3.824029 9 O 3.230199 5.276906 6.460397 3.824029 4.568191 10 C 2.046707 2.894481 3.824029 4.093415 5.276906 11 O 3.230199 3.824029 4.568191 5.276906 6.460397 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 1.183491 0.000000 8 C 2.894481 3.824029 0.000000 9 O 3.824029 4.568191 1.183491 0.000000 10 C 2.894481 3.824029 2.894481 3.824029 0.000000 11 O 3.824029 4.568191 3.824029 4.568191 1.183491 12 C 4.093415 5.276906 2.894481 3.824029 2.894481 13 O 5.276906 6.460397 3.824029 4.568191 3.824029 11 12 13 11 O 0.000000 12 C 3.824029 0.000000 13 O 4.568191 1.183491 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 -2.046707 0.000000 0.000000 7 8 0 -3.230199 0.000000 0.000000 8 6 0 0.000000 0.000000 -2.046707 9 8 0 0.000000 0.000000 -3.230199 10 6 0 0.000000 -2.046707 0.000000 11 8 0 0.000000 -3.230199 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 ********************************************************************** 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 1.84597 1.84597 Alpha virt. eigenvalues -- 1.84597 1.85238 1.85238 1.85238 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 -- 41.55325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ti 11.276164 0.322483 -0.027860 0.322483 -0.027860 0.322483 2 C 0.322483 4.836267 0.566903 0.006379 -0.001387 0.006379 3 O -0.027860 0.566903 7.887392 -0.001387 0.000021 -0.001387 4 C 0.322483 0.006379 -0.001387 4.836267 0.566903 0.006379 5 O -0.027860 -0.001387 0.000021 0.566903 7.887392 -0.001387 6 C 0.322483 0.006379 -0.001387 0.006379 -0.001387 4.836267 7 O -0.027860 -0.001387 0.000021 -0.001387 0.000021 0.566903 8 C 0.322483 -0.007292 0.000021 0.006379 -0.001387 0.006379 9 O -0.027860 0.000021 0.000000 -0.001387 0.000021 -0.001387 10 C 0.322483 0.006379 -0.001387 -0.007292 0.000021 0.006379 11 O -0.027860 -0.001387 0.000021 0.000021 0.000000 -0.001387 12 C 0.322483 0.006379 -0.001387 0.006379 -0.001387 -0.007292 13 O -0.027860 -0.001387 0.000021 -0.001387 0.000021 0.000021 7 8 9 10 11 12 1 Ti -0.027860 0.322483 -0.027860 0.322483 -0.027860 0.322483 2 C -0.001387 -0.007292 0.000021 0.006379 -0.001387 0.006379 3 O 0.000021 0.000021 0.000000 -0.001387 0.000021 -0.001387 4 C -0.001387 0.006379 -0.001387 -0.007292 0.000021 0.006379 5 O 0.000021 -0.001387 0.000021 0.000021 0.000000 -0.001387 6 C 0.566903 0.006379 -0.001387 0.006379 -0.001387 -0.007292 7 O 7.887392 -0.001387 0.000021 -0.001387 0.000021 0.000021 8 C -0.001387 4.836267 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 4.836267 0.566903 0.006379 11 O 0.000021 -0.001387 0.000021 0.566903 7.887392 -0.001387 12 C 0.000021 0.006379 -0.001387 0.006379 -0.001387 4.836267 13 O 0.000000 -0.001387 0.000021 -0.001387 0.000021 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 0.000021 7 O 0.000000 8 C -0.001387 9 O 0.000021 10 C -0.001387 11 O 0.000021 12 C 0.566903 13 O 7.887392 Mulliken charges: 1 1 Ti -1.043907 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 -1.043907 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 Electronic spatial extent (au): = 2585.3160 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= -1437.3781 YYYY= -1437.3781 ZZZZ= -1437.3781 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -351.0538 XXZZ= -351.0538 YYZZ= -351.0538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.207595181903D+02 E-N=-3.192839044757D+03 KE= 7.003366936099D+02 Symmetry AG KE= 3.153260402280D+02 Symmetry B1G KE= 1.155500195845D+01 Symmetry B2G KE= 1.155500195845D+01 Symmetry B3G KE= 1.155500195845D+01 Symmetry AU KE= 6.436959809923D-33 Symmetry B1U KE= 1.167818825022D+02 Symmetry B2U KE= 1.167818825022D+02 Symmetry B3U KE= 1.167818825022D+02 1|1| IMPERIAL COLLEGE-SKCH-135-034|FOpt|RB3LYP|Gen|C6O6Ti1(2-)|SAA2417 |23-May-2019|0||# opt freq b3lyp/gen geom=connectivity pseudo=read gfi nput||Ti Opt+Freq||-2,1|Ti,-1.4241486,1.50154797,0.|C,0.6225587213,1.5 0154797,0.|O,1.8060501416,1.50154797,0.|C,-1.4241486,1.50154797,2.0467 073213|O,-1.4241486,1.50154797,3.2301987416|C,-1.4241486,-0.5451593513 ,0.|O,-1.4241486,-1.7286507716,0.|C,-3.4708559213,1.50154797,0.|O,-4.6 543473416,1.50154797,0.|C,-1.4241486,1.50154797,-2.0467073213|O,-1.424 1486,1.50154797,-3.2301987416|C,-1.4241486,3.5482552913,0.|O,-1.424148 6,4.7317467116,0.||Version=EM64W-G09RevD.01|State=1-A1G|HF=-738.086034 3|RMSD=2.081e-009|RMSF=5.992e-005|Dipole=0.,0.,0.|Quadrupole=0.,0.,0., 0.,0.,0.|PG=OH [O(Ti1),3C4(O1C1.C1O1)]||@ The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 13:33:38 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\Ti Complex\Ti_Opt+freq.chk" ----------- Ti Opt+Freq ----------- Charge = -2 Multiplicity = 1 Redundant internal coordinates found in file. Ti,0,-1.4241486,1.50154797,0. C,0,0.6225587213,1.50154797,0. O,0,1.8060501416,1.50154797,0. C,0,-1.4241486,1.50154797,2.0467073213 O,0,-1.4241486,1.50154797,3.2301987416 C,0,-1.4241486,-0.5451593513,0. O,0,-1.4241486,-1.7286507716,0. C,0,-3.4708559213,1.50154797,0. O,0,-4.6543473416,1.50154797,0. C,0,-1.4241486,1.50154797,-2.0467073213 O,0,-1.4241486,1.50154797,-3.2301987416 C,0,-1.4241486,3.5482552913,0. O,0,-1.4241486,4.7317467116,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0467 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.0467 calculate D2E/DX2 analytically ! ! R3 R(1,6) 2.0467 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.0467 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.0467 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.0467 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.1835 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.1835 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.1835 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1835 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.1835 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.1835 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 90.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 90.0 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 90.0 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 90.0 calculate D2E/DX2 analytically ! ! A7 A(4,1,12) 90.0 calculate D2E/DX2 analytically ! ! A8 A(6,1,8) 90.0 calculate D2E/DX2 analytically ! ! A9 A(6,1,10) 90.0 calculate D2E/DX2 analytically ! ! A10 A(8,1,10) 90.0 calculate D2E/DX2 analytically ! ! A11 A(8,1,12) 90.0 calculate D2E/DX2 analytically ! ! A12 A(10,1,12) 90.0 calculate D2E/DX2 analytically ! ! A13 L(2,1,8,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A14 L(4,1,10,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A15 L(6,1,12,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A16 L(1,2,3,5,-1) 180.0 calculate D2E/DX2 analytically ! ! A17 L(1,4,5,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A18 L(1,6,7,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A19 L(1,8,9,5,-1) 180.0 calculate D2E/DX2 analytically ! ! A20 L(1,10,11,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A21 L(1,12,13,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A22 L(2,1,8,4,-2) 180.0 calculate D2E/DX2 analytically ! ! A23 L(4,1,10,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A24 L(6,1,12,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A25 L(1,2,3,5,-2) 180.0 calculate D2E/DX2 analytically ! ! A26 L(1,4,5,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A27 L(1,6,7,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A28 L(1,8,9,5,-2) 180.0 calculate D2E/DX2 analytically ! ! A29 L(1,10,11,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A30 L(1,12,13,3,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,6,4) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,12,4) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,10,6) 90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,12,10) 90.0 calculate D2E/DX2 analytically ! ! D5 D(4,1,8,6) -90.0 calculate D2E/DX2 analytically ! ! D6 D(4,1,12,8) -90.0 calculate D2E/DX2 analytically ! ! D7 D(6,1,10,8) 90.0 calculate D2E/DX2 analytically ! ! D8 D(8,1,12,10) -90.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -1.424149 1.501548 0.000000 2 6 0 0.622559 1.501548 0.000000 3 8 0 1.806050 1.501548 0.000000 4 6 0 -1.424149 1.501548 2.046707 5 8 0 -1.424149 1.501548 3.230199 6 6 0 -1.424149 -0.545159 0.000000 7 8 0 -1.424149 -1.728651 0.000000 8 6 0 -3.470856 1.501548 0.000000 9 8 0 -4.654347 1.501548 0.000000 10 6 0 -1.424149 1.501548 -2.046707 11 8 0 -1.424149 1.501548 -3.230199 12 6 0 -1.424149 3.548255 0.000000 13 8 0 -1.424149 4.731747 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ti 0.000000 2 C 2.046707 0.000000 3 O 3.230199 1.183491 0.000000 4 C 2.046707 2.894481 3.824029 0.000000 5 O 3.230199 3.824029 4.568191 1.183491 0.000000 6 C 2.046707 2.894481 3.824029 2.894481 3.824029 7 O 3.230199 3.824029 4.568191 3.824029 4.568191 8 C 2.046707 4.093415 5.276906 2.894481 3.824029 9 O 3.230199 5.276906 6.460397 3.824029 4.568191 10 C 2.046707 2.894481 3.824029 4.093415 5.276906 11 O 3.230199 3.824029 4.568191 5.276906 6.460397 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 1.183491 0.000000 8 C 2.894481 3.824029 0.000000 9 O 3.824029 4.568191 1.183491 0.000000 10 C 2.894481 3.824029 2.894481 3.824029 0.000000 11 O 3.824029 4.568191 3.824029 4.568191 1.183491 12 C 4.093415 5.276906 2.894481 3.824029 2.894481 13 O 5.276906 6.460397 3.824029 4.568191 3.824029 11 12 13 11 O 0.000000 12 C 3.824029 0.000000 13 O 4.568191 1.183491 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 -2.046707 0.000000 0.000000 7 8 0 -3.230199 0.000000 0.000000 8 6 0 0.000000 0.000000 -2.046707 9 8 0 0.000000 0.000000 -3.230199 10 6 0 0.000000 -2.046707 0.000000 11 8 0 0.000000 -3.230199 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 Basis read from chk: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\Ti Complex\Ti_O pt+freq.chk" (5D, 7F) Pseudo-potential data read from chk file. 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 720.7595181903 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\Ti Complex\Ti_Opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) 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) = -738.086034321 A.U. after 1 cycles NFock= 1 Conv=0.40D-09 -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 0.13054913D+02 **** Warning!!: The smallest alpha delta epsilon is 0.71813483D-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 2.85D+00. 12 vectors produced by pass 2 Test12= 5.76D-14 8.33D-09 XBig12= 1.41D+01 1.27D+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 1.38D-02. 12 vectors produced by pass 6 Test12= 5.76D-14 8.33D-09 XBig12= 1.36D-05 1.23D-03. 12 vectors produced by pass 7 Test12= 5.76D-14 8.33D-09 XBig12= 1.23D-07 1.42D-04. 12 vectors produced by pass 8 Test12= 5.76D-14 8.33D-09 XBig12= 1.87D-09 1.33D-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= 4.82D-13 2.15D-07. 2 vectors produced by pass 11 Test12= 5.76D-14 8.33D-09 XBig12= 5.32D-15 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-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 1.84597 1.84597 Alpha virt. eigenvalues -- 1.84597 1.85238 1.85238 1.85238 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 -- 41.55325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ti 11.276164 0.322483 -0.027860 0.322483 -0.027860 0.322483 2 C 0.322483 4.836267 0.566903 0.006379 -0.001387 0.006379 3 O -0.027860 0.566903 7.887391 -0.001387 0.000021 -0.001387 4 C 0.322483 0.006379 -0.001387 4.836267 0.566903 0.006379 5 O -0.027860 -0.001387 0.000021 0.566903 7.887391 -0.001387 6 C 0.322483 0.006379 -0.001387 0.006379 -0.001387 4.836267 7 O -0.027860 -0.001387 0.000021 -0.001387 0.000021 0.566903 8 C 0.322483 -0.007292 0.000021 0.006379 -0.001387 0.006379 9 O -0.027860 0.000021 0.000000 -0.001387 0.000021 -0.001387 10 C 0.322483 0.006379 -0.001387 -0.007292 0.000021 0.006379 11 O -0.027860 -0.001387 0.000021 0.000021 0.000000 -0.001387 12 C 0.322483 0.006379 -0.001387 0.006379 -0.001387 -0.007292 13 O -0.027860 -0.001387 0.000021 -0.001387 0.000021 0.000021 7 8 9 10 11 12 1 Ti -0.027860 0.322483 -0.027860 0.322483 -0.027860 0.322483 2 C -0.001387 -0.007292 0.000021 0.006379 -0.001387 0.006379 3 O 0.000021 0.000021 0.000000 -0.001387 0.000021 -0.001387 4 C -0.001387 0.006379 -0.001387 -0.007292 0.000021 0.006379 5 O 0.000021 -0.001387 0.000021 0.000021 0.000000 -0.001387 6 C 0.566903 0.006379 -0.001387 0.006379 -0.001387 -0.007292 7 O 7.887391 -0.001387 0.000021 -0.001387 0.000021 0.000021 8 C -0.001387 4.836267 0.566903 0.006379 -0.001387 0.006379 9 O 0.000021 0.566903 7.887391 -0.001387 0.000021 -0.001387 10 C -0.001387 0.006379 -0.001387 4.836267 0.566903 0.006379 11 O 0.000021 -0.001387 0.000021 0.566903 7.887391 -0.001387 12 C 0.000021 0.006379 -0.001387 0.006379 -0.001387 4.836267 13 O 0.000000 -0.001387 0.000021 -0.001387 0.000021 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 0.000021 7 O 0.000000 8 C -0.001387 9 O 0.000021 10 C -0.001387 11 O 0.000021 12 C 0.566903 13 O 7.887391 Mulliken charges: 1 1 Ti -1.043907 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 -1.043907 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 -2.254862 2 C 1.278055 3 O -1.235578 4 C 1.278055 5 O -1.235578 6 C 1.278055 7 O -1.235578 8 C 1.278055 9 O -1.235578 10 C 1.278055 11 O -1.235578 12 C 1.278055 13 O -1.235578 Sum of APT charges = -2.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Ti -2.254862 2 C 1.278055 3 O -1.235578 4 C 1.278055 5 O -1.235578 6 C 1.278055 7 O -1.235578 8 C 1.278055 9 O -1.235578 10 C 1.278055 11 O -1.235578 12 C 1.278055 13 O -1.235578 Electronic spatial extent (au): = 2585.3160 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= -1437.3781 YYYY= -1437.3781 ZZZZ= -1437.3781 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -351.0538 XXZZ= -351.0538 YYZZ= -351.0538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.207595181903D+02 E-N=-3.192839043913D+03 KE= 7.003366928342D+02 Symmetry AG KE= 3.153260401188D+02 Symmetry B1G KE= 1.155500186357D+01 Symmetry B2G KE= 1.155500186357D+01 Symmetry B3G KE= 1.155500186357D+01 Symmetry AU KE= 6.391517248787D-33 Symmetry B1U KE= 1.167818823749D+02 Symmetry B2U KE= 1.167818823749D+02 Symmetry B3U KE= 1.167818823749D+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 --- -0.0003 0.0007 0.0008 14.2245 14.2245 14.2245 Low frequencies --- 30.7497 30.7497 30.7497 Diagonal vibrational polarizability: 31.2359762 31.2359762 31.2359762 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 -- 30.7497 30.7497 30.7497 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 0.00 0.23 0.00 0.08 0.00 0.00 0.22 0.00 0.00 3 8 0.00 0.44 0.00 0.15 0.00 0.00 0.42 0.00 0.00 4 6 0.00 0.00 0.00 -0.08 0.00 0.22 -0.22 0.00 -0.08 5 8 0.00 0.00 0.00 -0.15 0.00 0.42 -0.42 0.00 -0.15 6 6 0.00 -0.23 0.00 0.00 0.00 -0.22 0.00 0.00 0.08 7 8 0.00 -0.44 0.00 0.00 0.00 -0.42 0.00 0.00 0.15 8 6 0.00 0.23 0.00 0.08 0.00 0.00 0.22 0.00 0.00 9 8 0.00 0.44 0.00 0.15 0.00 0.00 0.42 0.00 0.00 10 6 0.00 0.00 0.00 -0.08 0.00 0.22 -0.22 0.00 -0.08 11 8 0.00 0.00 0.00 -0.15 0.00 0.42 -0.42 0.00 -0.15 12 6 0.00 -0.23 0.00 0.00 0.00 -0.22 0.00 0.00 0.08 13 8 0.00 -0.44 0.00 0.00 0.00 -0.42 0.00 0.00 0.15 4 5 6 T1U T1U T1U Frequencies -- 67.2555 67.2555 67.2555 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 0.25 0.00 0.22 0.00 -0.10 -0.10 -0.01 -0.22 2 6 0.00 -0.05 -0.01 -0.04 0.00 -0.12 0.02 0.00 -0.25 3 8 0.01 -0.39 -0.01 -0.36 -0.01 -0.11 0.16 0.01 -0.25 4 6 0.00 0.28 0.00 -0.04 0.01 0.02 0.02 -0.01 0.04 5 8 0.01 0.28 0.01 -0.36 0.01 0.16 0.16 -0.01 0.36 6 6 -0.01 -0.05 0.00 0.25 0.00 0.02 -0.11 0.00 0.04 7 8 -0.01 -0.39 0.01 0.25 -0.01 0.16 -0.11 0.01 0.36 8 6 0.00 -0.05 -0.01 -0.04 0.00 -0.12 0.02 0.00 -0.25 9 8 0.01 -0.39 -0.01 -0.36 -0.01 -0.11 0.16 0.01 -0.25 10 6 0.00 0.28 0.00 -0.04 0.01 0.02 0.02 -0.01 0.04 11 8 0.01 0.28 0.01 -0.36 0.01 0.16 0.16 -0.01 0.36 12 6 -0.01 -0.05 0.00 0.25 0.00 0.02 -0.11 0.00 0.04 13 8 -0.01 -0.39 0.01 0.25 -0.01 0.16 -0.11 0.01 0.36 7 8 9 T2G T2G T2G Frequencies -- 72.8438 72.8438 72.8438 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 0.18 0.00 0.19 0.00 0.00 0.00 -0.06 0.00 3 8 0.00 0.44 0.00 0.46 0.00 0.00 0.00 -0.15 0.00 4 6 0.06 0.00 0.18 0.00 0.00 0.00 0.18 0.00 -0.06 5 8 0.15 0.00 0.44 0.00 0.00 0.00 0.44 0.00 -0.15 6 6 0.00 -0.06 0.00 0.00 0.00 -0.19 0.00 -0.18 0.00 7 8 0.00 -0.15 0.00 0.00 0.00 -0.46 0.00 -0.44 0.00 8 6 0.00 -0.18 0.00 -0.19 0.00 0.00 0.00 0.06 0.00 9 8 0.00 -0.44 0.00 -0.46 0.00 0.00 0.00 0.15 0.00 10 6 -0.06 0.00 -0.18 0.00 0.00 0.00 -0.18 0.00 0.06 11 8 -0.15 0.00 -0.44 0.00 0.00 0.00 -0.44 0.00 0.15 12 6 0.00 0.06 0.00 0.00 0.00 0.19 0.00 0.18 0.00 13 8 0.00 0.15 0.00 0.00 0.00 0.46 0.00 0.44 0.00 10 11 12 T1G T1G T1G Frequencies -- 360.6482 360.6482 360.6482 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 0.08 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 0.08 0.00 -0.20 -0.20 0.00 -0.08 0.00 0.00 0.00 6 6 0.00 -0.16 0.00 0.00 0.42 0.00 0.00 0.00 0.45 7 8 0.00 0.08 0.00 0.00 -0.20 0.00 0.00 0.00 -0.21 8 6 0.00 0.42 0.00 0.00 0.16 0.00 -0.45 0.00 0.00 9 8 0.00 -0.20 0.00 0.00 -0.08 0.00 0.21 0.00 0.00 10 6 0.16 0.00 -0.42 -0.42 0.00 -0.16 0.00 0.00 0.00 11 8 -0.08 0.00 0.20 0.20 0.00 0.08 0.00 0.00 0.00 12 6 0.00 0.16 0.00 0.00 -0.42 0.00 0.00 0.00 -0.45 13 8 0.00 -0.08 0.00 0.00 0.20 0.00 0.00 0.00 0.21 13 14 15 A1G EG EG Frequencies -- 361.6813 364.3960 364.3960 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 0.28 0.00 0.00 -0.28 3 8 0.00 0.00 -0.30 0.00 0.00 0.30 0.00 0.00 -0.30 4 6 0.00 -0.28 0.00 0.00 0.10 0.00 0.00 0.38 0.00 5 8 0.00 -0.30 0.00 0.00 0.11 0.00 0.00 0.41 0.00 6 6 0.28 0.00 0.00 0.38 0.00 0.00 0.10 0.00 0.00 7 8 0.30 0.00 0.00 0.40 0.00 0.00 0.11 0.00 0.00 8 6 0.00 0.00 0.28 0.00 0.00 -0.28 0.00 0.00 0.28 9 8 0.00 0.00 0.30 0.00 0.00 -0.30 0.00 0.00 0.30 10 6 0.00 0.28 0.00 0.00 -0.10 0.00 0.00 -0.38 0.00 11 8 0.00 0.30 0.00 0.00 -0.11 0.00 0.00 -0.41 0.00 12 6 -0.28 0.00 0.00 -0.38 0.00 0.00 -0.10 0.00 0.00 13 8 -0.30 0.00 0.00 -0.40 0.00 0.00 -0.11 0.00 0.00 16 17 18 T1U T1U T1U Frequencies -- 450.2378 450.2378 450.2378 Red. masses -- 15.8259 15.8259 15.8259 Frc consts -- 1.8902 1.8902 1.8902 IR Inten -- 1.8541 1.8541 1.8541 Atom AN X Y Z X Y Z X Y Z 1 22 -0.10 0.01 0.24 0.05 0.26 0.02 0.24 -0.05 0.10 2 6 -0.12 0.01 -0.31 0.06 0.30 -0.02 0.28 -0.06 -0.13 3 8 0.05 0.00 -0.33 -0.02 -0.12 -0.02 -0.11 0.02 -0.14 4 6 -0.12 -0.01 0.28 0.06 -0.33 0.02 0.28 0.07 0.12 5 8 0.05 -0.01 -0.11 -0.02 -0.35 -0.01 -0.11 0.07 -0.05 6 6 0.13 0.01 0.28 -0.06 0.30 0.02 -0.31 -0.06 0.12 7 8 0.14 0.00 -0.11 -0.07 -0.12 -0.01 -0.33 0.02 -0.05 8 6 -0.12 0.01 -0.31 0.06 0.30 -0.02 0.28 -0.06 -0.13 9 8 0.05 0.00 -0.33 -0.02 -0.12 -0.02 -0.11 0.02 -0.14 10 6 -0.12 -0.01 0.28 0.06 -0.33 0.02 0.28 0.07 0.12 11 8 0.05 -0.01 -0.11 -0.02 -0.35 -0.01 -0.11 0.07 -0.05 12 6 0.13 0.01 0.28 -0.06 0.30 0.02 -0.31 -0.06 0.12 13 8 0.14 0.00 -0.11 -0.07 -0.12 -0.01 -0.33 0.02 -0.05 19 20 21 T2U T2U T2U Frequencies -- 480.8290 480.8290 480.8290 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 0.07 0.00 0.00 0.46 0.00 0.00 3 8 0.00 -0.18 0.00 -0.03 0.00 0.00 -0.18 0.00 0.00 4 6 0.00 0.00 0.00 -0.07 0.00 0.46 -0.46 0.00 -0.07 5 8 0.00 0.00 0.00 0.03 0.00 -0.18 0.18 0.00 0.03 6 6 0.00 -0.47 0.00 0.00 0.00 -0.46 0.00 0.00 0.07 7 8 0.00 0.18 0.00 0.00 0.00 0.18 0.00 0.00 -0.03 8 6 0.00 0.47 0.00 0.07 0.00 0.00 0.46 0.00 0.00 9 8 0.00 -0.18 0.00 -0.03 0.00 0.00 -0.18 0.00 0.00 10 6 0.00 0.00 0.00 -0.07 0.00 0.46 -0.46 0.00 -0.07 11 8 0.00 0.00 0.00 0.03 0.00 -0.18 0.18 0.00 0.03 12 6 0.00 -0.47 0.00 0.00 0.00 -0.46 0.00 0.00 0.07 13 8 0.00 0.18 0.00 0.00 0.00 0.18 0.00 0.00 -0.03 22 23 24 T2G T2G T2G Frequencies -- 487.6364 487.6364 487.6364 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 0.45 0.00 0.00 0.16 0.00 0.48 0.00 0.00 3 8 0.00 -0.14 0.00 0.00 -0.05 0.00 -0.15 0.00 0.00 4 6 -0.16 0.00 0.45 0.45 0.00 0.16 0.00 0.00 0.00 5 8 0.05 0.00 -0.14 -0.14 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.16 0.00 0.00 -0.45 0.00 0.00 0.00 -0.48 7 8 0.00 -0.05 0.00 0.00 0.14 0.00 0.00 0.00 0.15 8 6 0.00 -0.45 0.00 0.00 -0.16 0.00 -0.48 0.00 0.00 9 8 0.00 0.14 0.00 0.00 0.05 0.00 0.15 0.00 0.00 10 6 0.16 0.00 -0.45 -0.45 0.00 -0.16 0.00 0.00 0.00 11 8 -0.05 0.00 0.14 0.14 0.00 0.05 0.00 0.00 0.00 12 6 0.00 -0.16 0.00 0.00 0.45 0.00 0.00 0.00 0.48 13 8 0.00 0.05 0.00 0.00 -0.14 0.00 0.00 0.00 -0.15 25 26 27 T1U T1U T1U Frequencies -- 639.3784 639.3784 639.3784 Red. masses -- 17.6820 17.6820 17.6820 Frc consts -- 4.2589 4.2589 4.2589 IR Inten -- 115.4160 115.4160 115.4160 Atom AN X Y Z X Y Z X Y Z 1 22 -0.18 0.01 0.34 0.34 0.04 0.18 -0.03 0.38 -0.03 2 6 0.20 -0.02 -0.10 -0.37 -0.05 -0.05 0.03 -0.42 0.01 3 8 -0.06 0.01 -0.11 0.12 0.01 -0.06 -0.01 0.14 0.01 4 6 0.20 0.00 -0.37 -0.37 -0.01 -0.20 0.03 -0.12 0.03 5 8 -0.06 0.00 0.12 0.12 -0.01 0.06 -0.01 -0.13 -0.01 6 6 0.05 -0.02 -0.37 -0.10 -0.05 -0.20 0.01 -0.42 0.03 7 8 0.06 0.01 0.12 -0.11 0.01 0.06 0.01 0.14 -0.01 8 6 0.20 -0.02 -0.10 -0.37 -0.05 -0.05 0.03 -0.42 0.01 9 8 -0.06 0.01 -0.11 0.12 0.01 -0.06 -0.01 0.14 0.01 10 6 0.20 0.00 -0.37 -0.37 -0.01 -0.20 0.03 -0.12 0.03 11 8 -0.06 0.00 0.12 0.12 -0.01 0.06 -0.01 -0.13 -0.01 12 6 0.05 -0.02 -0.37 -0.10 -0.05 -0.20 0.01 -0.42 0.03 13 8 0.06 0.01 0.12 -0.11 0.01 0.06 0.01 0.14 -0.01 28 29 30 T1U T1U T1U Frequencies -- 1854.9374 1854.9374 1854.9374 Red. masses -- 13.3903 13.3903 13.3903 Frc consts -- 27.1455 27.1455 27.1455 IR Inten -- 2990.7132 2990.7132 2990.7132 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 -0.42 0.00 0.00 0.00 0.00 0.00 0.39 3 8 0.00 0.00 0.31 0.00 0.00 0.00 0.00 0.00 -0.28 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 0.39 0.00 0.00 0.00 0.00 0.00 0.42 0.00 0.00 7 8 -0.28 0.00 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 8 6 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 0.00 0.39 9 8 0.00 0.00 0.31 0.00 0.00 0.00 0.00 0.00 -0.28 10 6 0.00 0.00 0.00 0.00 0.57 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 12 6 0.39 0.00 0.00 0.00 0.00 0.00 0.42 0.00 0.00 13 8 -0.28 0.00 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 31 32 33 EG EG A1G Frequencies -- 1870.3116 1870.3116 1990.1161 Red. masses -- 13.3386 13.3386 13.3305 Frc consts -- 27.4908 27.4908 31.1066 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 -0.12 0.00 0.00 -0.46 0.00 0.00 0.33 0.00 5 8 0.00 0.09 0.00 0.00 0.32 0.00 0.00 -0.24 0.00 6 6 -0.45 0.00 0.00 -0.12 0.00 0.00 -0.33 0.00 0.00 7 8 0.32 0.00 0.00 0.09 0.00 0.00 0.24 0.00 0.00 8 6 0.00 0.00 0.33 0.00 0.00 -0.33 0.00 0.00 -0.33 9 8 0.00 0.00 -0.24 0.00 0.00 0.24 0.00 0.00 0.24 10 6 0.00 0.12 0.00 0.00 0.46 0.00 0.00 -0.33 0.00 11 8 0.00 -0.09 0.00 0.00 -0.32 0.00 0.00 0.24 0.00 12 6 0.45 0.00 0.00 0.12 0.00 0.00 0.33 0.00 0.00 13 8 -0.32 0.00 0.00 -0.09 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 -- 3101.998513101.998513101.99851 X -0.14519 0.00000 0.98940 Y 0.98940 0.00000 0.14519 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) 0.02792 0.02792 0.02792 Rotational constants (GHZ): 0.58180 0.58180 0.58180 Zero-point vibrational energy 120552.2 (Joules/Mol) 28.81268 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.24 44.24 44.24 96.77 96.77 (Kelvin) 96.77 104.81 104.81 104.81 518.89 518.89 518.89 520.38 524.28 524.28 647.79 647.79 647.79 691.80 691.80 691.80 701.60 701.60 701.60 919.92 919.92 919.92 2668.84 2668.84 2668.84 2690.96 2690.96 2863.33 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= 0.002810 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 47.778 124.159 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 56.694 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 0.509731D-01 -1.292659 -2.976457 Total V=0 0.671669D+20 19.827155 45.653712 Vib (Bot) 0.501599D-14 -14.299643 -32.926146 Vib (Bot) 1 0.673292D+01 0.828203 1.907008 Vib (Bot) 2 0.673292D+01 0.828203 1.907008 Vib (Bot) 3 0.673292D+01 0.828203 1.907008 Vib (Bot) 4 0.306768D+01 0.486809 1.120920 Vib (Bot) 5 0.306768D+01 0.486809 1.120920 Vib (Bot) 6 0.306768D+01 0.486809 1.120920 Vib (Bot) 7 0.283019D+01 0.451815 1.040343 Vib (Bot) 8 0.283019D+01 0.451815 1.040343 Vib (Bot) 9 0.283019D+01 0.451815 1.040343 Vib (Bot) 10 0.508006D+00 -0.294131 -0.677262 Vib (Bot) 11 0.508006D+00 -0.294131 -0.677262 Vib (Bot) 12 0.508006D+00 -0.294131 -0.677262 Vib (Bot) 13 0.506206D+00 -0.295673 -0.680812 Vib (Bot) 14 0.501520D+00 -0.299711 -0.690111 Vib (Bot) 15 0.501520D+00 -0.299711 -0.690111 Vib (Bot) 16 0.380808D+00 -0.419294 -0.965460 Vib (Bot) 17 0.380808D+00 -0.419294 -0.965460 Vib (Bot) 18 0.380808D+00 -0.419294 -0.965460 Vib (Bot) 19 0.347582D+00 -0.458942 -1.056754 Vib (Bot) 20 0.347582D+00 -0.458942 -1.056754 Vib (Bot) 21 0.347582D+00 -0.458942 -1.056754 Vib (Bot) 22 0.340720D+00 -0.467602 -1.076693 Vib (Bot) 23 0.340720D+00 -0.467602 -1.076693 Vib (Bot) 24 0.340720D+00 -0.467602 -1.076693 Vib (V=0) 0.660953D+07 6.820171 15.704024 Vib (V=0) 1 0.725146D+01 0.860425 1.981202 Vib (V=0) 2 0.725146D+01 0.860425 1.981202 Vib (V=0) 3 0.725146D+01 0.860425 1.981202 Vib (V=0) 4 0.360816D+01 0.557285 1.283197 Vib (V=0) 5 0.360816D+01 0.557285 1.283197 Vib (V=0) 6 0.360816D+01 0.557285 1.283197 Vib (V=0) 7 0.337402D+01 0.528147 1.216104 Vib (V=0) 8 0.337402D+01 0.528147 1.216104 Vib (V=0) 9 0.337402D+01 0.528147 1.216104 Vib (V=0) 10 0.121279D+01 0.083786 0.192924 Vib (V=0) 11 0.121279D+01 0.083786 0.192924 Vib (V=0) 12 0.121279D+01 0.083786 0.192924 Vib (V=0) 13 0.121151D+01 0.083326 0.191866 Vib (V=0) 14 0.120818D+01 0.082133 0.189117 Vib (V=0) 15 0.120818D+01 0.082133 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 0.044910 0.103409 Vib (V=0) 20 0.110894D+01 0.044910 0.103409 Vib (V=0) 21 0.110894D+01 0.044910 0.103409 Vib (V=0) 22 0.110505D+01 0.043384 0.099894 Vib (V=0) 23 0.110505D+01 0.043384 0.099894 Vib (V=0) 24 0.110505D+01 0.043384 0.099894 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 0.000097020 0.000000000 0.000000000 3 8 -0.000117995 0.000000000 0.000000000 4 6 0.000000000 0.000000000 0.000097020 5 8 0.000000000 0.000000000 -0.000117995 6 6 0.000000000 -0.000097020 0.000000000 7 8 0.000000000 0.000117995 0.000000000 8 6 -0.000097020 0.000000000 0.000000000 9 8 0.000117995 0.000000000 0.000000000 10 6 0.000000000 0.000000000 -0.000097020 11 8 0.000000000 0.000000000 0.000117995 12 6 0.000000000 0.000097020 0.000000000 13 8 0.000000000 -0.000117995 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117995 RMS 0.000059917 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117995 RMS 0.000041515 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 --- 0.00578 0.00633 0.00716 0.01771 0.01861 Eigenvalues --- 0.02069 0.02802 0.03913 0.04017 0.06491 Eigenvalues --- 0.07312 0.09097 0.09163 0.09517 0.10335 Eigenvalues --- 0.10474 0.10550 0.10910 0.11283 0.11317 Eigenvalues --- 0.12371 0.12697 0.14155 0.14181 0.14181 Eigenvalues --- 0.14236 0.15247 0.90034 0.90034 0.90697 Eigenvalues --- 0.90697 0.90697 1.00609 Angle between quadratic step and forces= 38.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.49D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86772 -0.00002 0.00000 -0.00013 -0.00013 3.86759 R2 3.86772 -0.00002 0.00000 -0.00013 -0.00013 3.86759 R3 3.86772 -0.00002 0.00000 -0.00013 -0.00013 3.86759 R4 3.86772 -0.00002 0.00000 -0.00013 -0.00013 3.86759 R5 3.86772 -0.00002 0.00000 -0.00013 -0.00013 3.86759 R6 3.86772 -0.00002 0.00000 -0.00013 -0.00013 3.86759 R7 2.23647 -0.00012 0.00000 -0.00011 -0.00011 2.23636 R8 2.23647 -0.00012 0.00000 -0.00011 -0.00011 2.23636 R9 2.23647 -0.00012 0.00000 -0.00011 -0.00011 2.23636 R10 2.23647 -0.00012 0.00000 -0.00011 -0.00011 2.23636 R11 2.23647 -0.00012 0.00000 -0.00011 -0.00011 2.23636 R12 2.23647 -0.00012 0.00000 -0.00011 -0.00011 2.23636 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D8 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000244 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-4.870240D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0467 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0467 -DE/DX = 0.0 ! ! R3 R(1,6) 2.0467 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0467 -DE/DX = 0.0 ! ! R5 R(1,10) 2.0467 -DE/DX = 0.0 ! ! R6 R(1,12) 2.0467 -DE/DX = 0.0 ! ! R7 R(2,3) 1.1835 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.1835 -DE/DX = -0.0001 ! ! R9 R(6,7) 1.1835 -DE/DX = -0.0001 ! ! R10 R(8,9) 1.1835 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.1835 -DE/DX = -0.0001 ! ! R12 R(12,13) 1.1835 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.0 -DE/DX = 0.0 ! ! A4 A(2,1,12) 90.0 -DE/DX = 0.0 ! ! A5 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A6 A(4,1,8) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,12) 90.0 -DE/DX = 0.0 ! ! A8 A(6,1,8) 90.0 -DE/DX = 0.0 ! ! A9 A(6,1,10) 90.0 -DE/DX = 0.0 ! ! A10 A(8,1,10) 90.0 -DE/DX = 0.0 ! ! A11 A(8,1,12) 90.0 -DE/DX = 0.0 ! ! A12 A(10,1,12) 90.0 -DE/DX = 0.0 ! ! A13 L(2,1,8,4,-1) 180.0 -DE/DX = 0.0 ! ! A14 L(4,1,10,2,-1) 180.0 -DE/DX = 0.0 ! ! A15 L(6,1,12,2,-1) 180.0 -DE/DX = 0.0 ! ! A16 L(1,2,3,5,-1) 180.0 -DE/DX = 0.0 ! ! A17 L(1,4,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A18 L(1,6,7,3,-1) 180.0 -DE/DX = 0.0 ! ! A19 L(1,8,9,5,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(1,10,11,3,-1) 180.0 -DE/DX = 0.0 ! ! A21 L(1,12,13,3,-1) 180.0 -DE/DX = 0.0 ! ! A22 L(2,1,8,4,-2) 180.0 -DE/DX = 0.0 ! ! A23 L(4,1,10,2,-2) 180.0 -DE/DX = 0.0 ! ! A24 L(6,1,12,2,-2) 180.0 -DE/DX = 0.0 ! ! A25 L(1,2,3,5,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(1,4,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A27 L(1,6,7,3,-2) 180.0 -DE/DX = 0.0 ! ! A28 L(1,8,9,5,-2) 180.0 -DE/DX = 0.0 ! ! A29 L(1,10,11,3,-2) 180.0 -DE/DX = 0.0 ! ! A30 L(1,12,13,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,12,4) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,10,6) 90.0 -DE/DX = 0.0 ! ! D4 D(2,1,12,10) 90.0 -DE/DX = 0.0 ! ! D5 D(4,1,8,6) -90.0 -DE/DX = 0.0 ! ! D6 D(4,1,12,8) -90.0 -DE/DX = 0.0 ! ! D7 D(6,1,10,8) 90.0 -DE/DX = 0.0 ! ! D8 D(8,1,12,10) -90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-034|Freq|RB3LYP|Gen|C6O6Ti1(2-)|SAA2417 |23-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /ChkBas Freq||Ti Opt+Freq||-2,1|Ti,-1.4241486,1.50154797,0.|C,0.622558 7213,1.50154797,0.|O,1.8060501416,1.50154797,0.|C,-1.4241486,1.5015479 7,2.0467073213|O,-1.4241486,1.50154797,3.2301987416|C,-1.4241486,-0.54 51593513,0.|O,-1.4241486,-1.7286507716,0.|C,-3.4708559213,1.50154797,0 .|O,-4.6543473416,1.50154797,0.|C,-1.4241486,1.50154797,-2.0467073213| O,-1.4241486,1.50154797,-3.2301987416|C,-1.4241486,3.5482552913,0.|O,- 1.4241486,4.7317467116,0.||Version=EM64W-G09RevD.01|State=1-A1G|HF=-73 8.0860343|RMSD=4.026e-010|RMSF=5.992e-005|ZeroPoint=0.0459159|Thermal= 0.0608581|Dipole=0.,0.,0.|DipoleDeriv=-2.2548624,0.,0.,0.,-2.2548624,0 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6,0.,0.,0.97555799,0.02281888,0.,0.,0.00238976,0.,0.00252871,-0.000262 18,0.,-0.00027042,-0.00773819,0.,0.,0.00317420,0.,0.,-0.00198167,0.,0. ,0.00049278,0.,0.,0.00238976,0.,-0.00252871,-0.00026218,0.,0.00027042, -0.04144813,0.,0.,0.02191587,0.,0.02281888,0.,0.,-0.00198167,0.,0.,0.0 0049278,0.,0.,-0.00773819,0.,0.,0.00317420,0.,0.,0.00238976,-0.0025287 1,0.,-0.00026218,0.00027042,0.,-0.00198167,0.,0.,0.00049278,0.,0.,-0.0 4144813,0.,0.,0.02191587,0.,0.,-0.04429749,0.01974936,0.,0.00032076,-0 .01778265,0.,-0.00026218,0.,0.,0.02203271,0.,0.,-0.01494566,0.,-0.0197 4936,0.00032076,0.,0.01778265,-0.00026218,-0.01974936,0.,0.00032076,0. 01778265,0.,-0.00026218,0.,0.,-0.88247609,0.,0.,0.91945220,-0.05863912 ,0.,0.,-0.00275915,0.01260627,0.,0.00032076,-0.00252871,0.,0.00733221, 0.,0.,-0.00198167,0.,0.,0.01564256,0.,0.,-0.00773819,0.,0.,-0.00275915 ,-0.01260627,0.,0.00032076,0.00252871,0.,0.00733221,0.,0.,-0.00198167, 0.,0.,0.08635857,0.,-0.07165521,0.,0.02151457,-0.00275915,0.,-0.019749 36,0.00238976,0.,0.,-0.00275915,0.02151457,0.,0.00238976,-0.01974936,0 .,-0.04198186,0.,0.,0.02203271,0.,-0.02151457,-0.00275915,0.,0.0197493 6,0.00238976,0.,0.,-0.00275915,-0.02151457,0.,0.00238976,0.01974936,0. ,0.97555799,0.,0.,-0.05863912,0.,0.,0.00733221,0.,0.,-0.00198167,0.,0. 01260627,-0.00275915,0.,-0.00252871,0.00032076,0.,0.,0.01564256,0.,0., -0.00773819,0.,0.,0.00733221,0.,0.,-0.00198167,0.,-0.01260627,-0.00275 915,0.,0.00252871,0.00032076,0.,0.,0.08635857,0.02281888,0.,0.,0.00238 976,-0.00252871,0.,-0.00026218,0.00027042,0.,-0.00198167,0.,0.,0.00049 278,0.,0.,-0.00773819,0.,0.,0.00317420,0.,0.,0.00238976,0.00252871,0., -0.00026218,-0.00027042,0.,-0.00198167,0.,0.,0.00049278,0.,0.,-0.04144 813,0.,0.,0.02191587,0.,-0.04429749,0.,-0.01974936,0.00032076,0.,0.017 78265,-0.00026218,0.,0.,0.00032076,-0.01974936,0.,-0.00026218,0.017782 65,0.,0.02203271,0.,0.,-0.01494566,0.,0.01974936,0.00032076,0.,-0.0177 8265,-0.00026218,0.,0.,0.00032076,0.01974936,0.,-0.00026218,-0.0177826 5,0.,-0.88247609,0.,0.,0.91945220,0.,0.,0.02281888,0.,0.,-0.00198167,0 .,0.,0.00049278,0.,-0.00252871,0.00238976,0.,0.00027042,-0.00026218,0. ,0.,-0.00773819,0.,0.,0.00317420,0.,0.,-0.00198167,0.,0.,0.00049278,0. ,0.00252871,0.00238976,0.,-0.00027042,-0.00026218,0.,0.,-0.04144813,0. ,0.,0.02191587||0.,0.,0.,-0.00009702,0.,0.,0.00011799,0.,0.,0.,0.,-0.0 0009702,0.,0.,0.00011799,0.,0.00009702,0.,0.,-0.00011799,0.,0.00009702 ,0.,0.,-0.00011799,0.,0.,0.,0.,0.00009702,0.,0.,-0.00011799,0.,-0.0000 9702,0.,0.,0.00011799,0.|||@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 13:34:28 2019.