Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6476. 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 03-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3CO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pop=full pseudo=read ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------ PtCl3(CO)-1 optimisation ------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Pt 0.74303 0.2322 0. Cl 0.74303 2.5122 0. Cl 3.02303 0.2322 0. Cl 0.74303 -2.0478 0. O -3.18697 0.2322 0. C -1.53697 0.2322 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.28 estimate D2E/DX2 ! ! R2 R(1,3) 2.28 estimate D2E/DX2 ! ! R3 R(1,4) 2.28 estimate D2E/DX2 ! ! R4 R(1,6) 2.28 estimate D2E/DX2 ! ! R5 R(5,6) 1.65 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A4 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A5 L(2,1,4,6,-1) 180.0 estimate D2E/DX2 ! ! A6 L(3,1,6,4,-1) 180.0 estimate D2E/DX2 ! ! A7 L(1,6,5,2,-1) 180.0 estimate D2E/DX2 ! ! A8 L(2,1,4,6,-2) 180.0 estimate D2E/DX2 ! ! A9 L(3,1,6,4,-2) 180.0 estimate D2E/DX2 ! ! A10 L(1,6,5,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(1,2,6,3) 0.0 estimate D2E/DX2 ! ! D3 D(1,2,6,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 28 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.743034 0.232198 0.000000 2 17 0 0.743034 2.512198 0.000000 3 17 0 3.023034 0.232198 0.000000 4 17 0 0.743034 -2.047802 0.000000 5 8 0 -3.186966 0.232198 0.000000 6 6 0 -1.536966 0.232198 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.280000 0.000000 3 Cl 2.280000 3.224407 0.000000 4 Cl 2.280000 4.560000 3.224407 0.000000 5 O 3.930000 4.543490 6.210000 4.543490 0.000000 6 C 2.280000 3.224407 4.560000 3.224407 1.650000 6 6 C 0.000000 Stoichiometry CCl3OPt(1-) Framework group C2V[C2(OCPtCl),SGV(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000000 0.000000 0.044476 2 17 0 0.000000 2.280000 0.044476 3 17 0 0.000000 0.000000 2.324476 4 17 0 0.000000 -2.280000 0.044476 5 8 0 0.000000 0.000000 -3.885524 6 6 0 0.000000 0.000000 -2.235524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3900682 1.0295639 0.5914800 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 78 18 G and up 1 728.9394056 -0.16192680 0.00000000 2 320.6567800 -1320.28738520 0.00000000 2 52.8680174 -298.31781350 0.00000000 2 12.0280128 -87.58370650 0.00000000 2 3.5238913 -8.14932740 0.00000000 S - G 0 409.4437358 2.73342180 0.00000000 1 274.5419231 59.70243290 0.00000000 2 127.5658570 891.45895500 0.00000000 2 32.9036631 368.44676560 0.00000000 2 5.0593880 238.02630900 0.00000000 2 4.1506556 -107.05564540 0.00000000 P - G 0 466.1728892 1.88785680 0.00000000 1 120.7888259 76.01386290 0.00000000 2 36.4118791 343.55111160 0.00000000 2 5.6985408 119.49117860 0.00000000 D - G 0 249.5650763 2.93436780 0.00000000 1 126.6678585 59.33065710 0.00000000 2 63.1430586 452.44451940 0.00000000 2 17.9059470 210.47694790 0.00000000 2 4.2239373 58.62541120 0.00000000 F - G 0 121.8158799 3.95342530 0.00000000 1 60.8757030 53.85551820 0.00000000 2 31.4767147 247.43051330 0.00000000 2 9.8811751 127.81879760 0.00000000 2 2.7319874 15.37720460 0.00000000 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 6 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 0.1614000000D+01 -0.3170893258D+00 0.5167000000D+00 -0.9989300976D+00 0.2651000000D+00 0.1891068720D+01 S 3 1.00 0.000000000000 0.2547000000D+01 -0.1473918279D+01 0.1614000000D+01 0.1911572361D+01 0.5167000000D+00 0.3922319741D+00 S 1 1.00 0.000000000000 0.5800000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2911000000D+01 -0.5247437995D+00 0.1836000000D+01 0.9671883990D+00 0.5982000000D+00 0.5438631994D+00 P 2 1.00 0.000000000000 0.6048000000D+00 -0.1061438262D+00 0.9960000000D-01 0.1038310256D+01 P 1 1.00 0.000000000000 0.2900000000D-01 0.1000000000D+01 D 2 1.00 0.000000000000 0.1243000000D+01 0.5598149886D+00 0.4271000000D+00 0.5511089887D+00 D 1 1.00 0.000000000000 0.1370000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+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 **** There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 104 basis functions, 255 primitive gaussians, 111 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 489.8958563449 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4151 LenC2= 468 LenP2D= 2797. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 104 RedAO= T EigKep= 1.35D-02 NBF= 46 10 20 28 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 46 10 20 28 Defaulting to unpruned grid for atomic number 78. ExpMin= 2.90D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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 Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. 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 (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) Virtual (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=18864795. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -1613.05407773 A.U. after 18 cycles NFock= 18 Conv=0.71D-08 -V/T= 2.0559 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) Virtual (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.37034-101.34771-101.34770 -19.10986 -10.28825 Alpha occ. eigenvalues -- -9.30101 -9.27935 -9.27931 -7.06322 -7.05546 Alpha occ. eigenvalues -- -7.05443 -7.04069 -7.04067 -7.03376 -7.03375 Alpha occ. eigenvalues -- -7.03349 -7.03348 -3.84669 -2.07739 -2.07072 Alpha occ. eigenvalues -- -2.03148 -0.82092 -0.65713 -0.63993 -0.62796 Alpha occ. eigenvalues -- -0.48257 -0.30610 -0.28280 -0.26755 -0.23597 Alpha occ. eigenvalues -- -0.23053 -0.22018 -0.21894 -0.20827 -0.18725 Alpha occ. eigenvalues -- -0.16241 -0.15202 -0.14584 -0.14025 -0.13351 Alpha occ. eigenvalues -- -0.11722 -0.10404 Alpha virt. eigenvalues -- -0.02166 -0.01915 0.01394 0.12700 0.14803 Alpha virt. eigenvalues -- 0.16635 0.16932 0.20612 0.24099 0.38911 Alpha virt. eigenvalues -- 0.39773 0.48560 0.50584 0.51702 0.52224 Alpha virt. eigenvalues -- 0.53420 0.57027 0.61658 0.62681 0.63688 Alpha virt. eigenvalues -- 0.63996 0.64573 0.67046 0.68849 0.69768 Alpha virt. eigenvalues -- 0.70733 0.73664 0.75292 0.76629 0.84443 Alpha virt. eigenvalues -- 0.95814 1.02534 1.03104 1.03384 1.03708 Alpha virt. eigenvalues -- 1.04588 1.04614 1.05313 1.06467 1.06736 Alpha virt. eigenvalues -- 1.07000 1.08018 1.11497 1.13903 1.18159 Alpha virt. eigenvalues -- 1.21011 1.21997 1.26326 1.29438 1.43317 Alpha virt. eigenvalues -- 1.59727 1.63034 1.66724 1.72969 1.74123 Alpha virt. eigenvalues -- 1.82140 1.93023 1.93137 2.20177 2.20960 Alpha virt. eigenvalues -- 2.73282 3.80902 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -101.37034-101.34771-101.34770 -19.10986 -10.28825 1 1 Pt 1S 0.00008 0.00000 0.00011 0.00071 0.00006 2 2S 0.00011 0.00000 0.00015 0.00012 -0.00059 3 3S -0.00197 0.00000 -0.00261 0.00077 0.00719 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 -0.00021 0.00000 0.00000 0.00000 6 4PZ -0.00015 0.00000 -0.00001 -0.00041 -0.00062 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 -0.00231 0.00000 0.00000 0.00000 9 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0.00000 0.00064 89 4D+2 0.00000 0.00000 0.00000 0.00000 90 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 C 1S -0.00007 0.00000 0.00000 0.00000 0.00000 92 2S 0.00161 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00070 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00071 0.00000 0.00000 95 2PZ 0.00277 0.00000 0.00000 0.00000 0.00000 96 3S 0.00095 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00085 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00086 0.00000 0.00000 99 3PZ 0.00014 0.00000 0.00000 0.00000 0.00000 100 4D 0 0.00020 0.00000 0.00000 0.00000 0.00000 101 4D+1 0.00000 0.00008 0.00000 0.00000 0.00000 102 4D-1 0.00000 0.00000 0.00008 0.00000 0.00000 103 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 104 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 6 C 1S 2.07986 92 2S -0.03316 0.47804 93 2PX 0.00000 0.00000 0.21375 94 2PY 0.00000 0.00000 0.00000 0.17416 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.38261 96 3S -0.04762 0.39033 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.08003 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.06507 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.07835 100 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 101 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 102 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 103 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 104 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.52482 97 3PX 0.00000 0.09349 98 3PY 0.00000 0.00000 0.07798 99 3PZ 0.00000 0.00000 0.00000 0.06674 100 4D 0 0.00000 0.00000 0.00000 0.00000 0.00099 101 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 102 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 103 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 104 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 101 4D+1 0.00097 102 4D-1 0.00000 0.00083 103 4D+2 0.00000 0.00000 0.00002 104 4D-2 0.00000 0.00000 0.00000 0.00001 Gross orbital populations: 1 1 1 Pt 1S 0.26539 2 2S 2.01175 3 3S 0.42801 4 4PX 1.99670 5 4PY 2.00069 6 4PZ 1.99955 7 5PX 0.11039 8 5PY 0.23785 9 5PZ 0.19581 10 6PX 0.04159 11 6PY 0.02319 12 6PZ 0.02106 13 7D 0 1.13675 14 7D+1 1.55036 15 7D-1 1.71153 16 7D+2 1.43162 17 7D-2 1.78524 18 8D 0 0.23915 19 8D+1 0.25082 20 8D-1 0.24669 21 8D+2 0.25737 22 8D-2 0.23102 23 2 Cl 1S 1.99966 24 2S 1.99712 25 2PX 1.99193 26 2PY 1.98922 27 2PZ 1.99197 28 3S 1.40233 29 3PX 1.26899 30 3PY 1.03672 31 3PZ 1.28451 32 4S 0.52105 33 4PX 0.67867 34 4PY 0.44335 35 4PZ 0.66975 36 5D 0 0.00186 37 5D+1 0.00017 38 5D-1 0.00413 39 5D+2 0.00551 40 5D-2 0.00469 41 3 Cl 1S 1.99966 42 2S 1.99717 43 2PX 1.99190 44 2PY 1.99221 45 2PZ 1.98875 46 3S 1.41841 47 3PX 1.26628 48 3PY 1.31123 49 3PZ 0.99439 50 4S 0.50067 51 4PX 0.64946 52 4PY 0.64199 53 4PZ 0.42365 54 5D 0 0.00782 55 5D+1 0.00411 56 5D-1 0.00410 57 5D+2 0.00028 58 5D-2 0.00017 59 4 Cl 1S 1.99966 60 2S 1.99712 61 2PX 1.99193 62 2PY 1.98922 63 2PZ 1.99197 64 3S 1.40233 65 3PX 1.26899 66 3PY 1.03672 67 3PZ 1.28451 68 4S 0.52105 69 4PX 0.67867 70 4PY 0.44335 71 4PZ 0.66975 72 5D 0 0.00186 73 5D+1 0.00017 74 5D-1 0.00413 75 5D+2 0.00551 76 5D-2 0.00469 77 5 O 1S 1.99758 78 2S 0.97733 79 2PX 0.96384 80 2PY 0.93945 81 2PZ 0.71871 82 3S 1.01672 83 3PX 0.65304 84 3PY 0.64267 85 3PZ 0.47975 86 4D 0 0.00659 87 4D+1 0.00225 88 4D-1 0.00229 89 4D+2 0.00000 90 4D-2 0.00000 91 6 C 1S 1.99785 92 2S 0.87621 93 2PX 0.33898 94 2PY 0.28099 95 2PZ 0.62131 96 3S 0.83755 97 3PX 0.26950 98 3PY 0.22727 99 3PZ 0.18449 100 4D 0 0.00717 101 4D+1 0.00539 102 4D-1 0.00487 103 4D+2 0.00008 104 4D-2 0.00005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Pt 17.435211 0.170441 0.224327 0.170441 -0.006324 0.178448 2 Cl 0.170441 17.158408 -0.020269 -0.006386 0.000124 -0.010693 3 Cl 0.224327 -0.020269 17.010808 -0.020269 0.000002 -0.002349 4 Cl 0.170441 -0.006386 -0.020269 17.158408 0.000124 -0.010693 5 O -0.006324 0.000124 0.000002 0.000124 8.069565 0.336747 6 C 0.178448 -0.010693 -0.002349 -0.010693 0.336747 5.160259 Mulliken charges: 1 1 Pt -0.172542 2 Cl -0.291625 3 Cl -0.192251 4 Cl -0.291625 5 O -0.400238 6 C 0.348281 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Pt -0.172542 2 Cl -0.291625 3 Cl -0.192251 4 Cl -0.291625 5 O -0.400238 6 C 0.348281 Electronic spatial extent (au): = 1697.8476 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3620 Tot= 0.3620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.1933 YY= -95.3243 ZZ= -96.3624 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.4334 YY= -5.6976 ZZ= -6.7357 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 52.4005 XYY= 0.0000 XXY= 0.0000 XXZ= 0.6221 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0046 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.7177 YYYY= -1011.0568 ZZZZ= -1453.1609 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -175.8825 XXZZ= -215.0592 YYZZ= -357.9741 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.898958563449D+02 E-N=-4.788076158755D+03 KE= 1.527592035550D+03 Symmetry A1 KE= 8.991875667230D+02 Symmetry A2 KE= 5.034944945847D+01 Symmetry B1 KE= 1.039500972835D+02 Symmetry B2 KE= 4.741049220850D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.370344 137.061940 2 (B2)--O -101.347714 137.060672 3 (A1)--O -101.347698 137.062904 4 (A1)--O -19.109864 29.133264 5 (A1)--O -10.288251 15.978917 6 (A1)--O -9.301008 21.710459 7 (B2)--O -9.279354 21.706647 8 (A1)--O -9.279306 21.712665 9 (A1)--O -7.063216 20.534075 10 (B1)--O -7.055461 20.550612 11 (B2)--O -7.054433 20.549894 12 (A1)--O -7.040693 20.533645 13 (B2)--O -7.040671 20.536611 14 (B1)--O -7.033761 20.548942 15 (A2)--O -7.033748 20.550999 16 (A1)--O -7.033490 20.547776 17 (B2)--O -7.033481 20.549214 18 (A1)--O -3.846695 1.661284 19 (A1)--O -2.077390 2.315286 20 (B2)--O -2.070716 2.313962 21 (B1)--O -2.031476 2.317702 22 (A1)--O -0.820922 2.768984 23 (A1)--O -0.657132 2.970584 24 (A1)--O -0.639934 3.099077 25 (B2)--O -0.627962 3.139238 26 (A1)--O -0.482565 1.884206 27 (A1)--O -0.306104 1.969391 28 (A1)--O -0.282804 2.197615 29 (B2)--O -0.267553 1.907611 30 (A1)--O -0.235975 2.144238 31 (B1)--O -0.230527 1.889706 32 (A2)--O -0.220178 2.065525 33 (B2)--O -0.218945 2.039119 34 (B1)--O -0.208269 2.137350 35 (B2)--O -0.187248 2.254611 36 (B1)--O -0.162415 2.117651 37 (A1)--O -0.152017 2.251475 38 (A1)--O -0.145837 2.055996 39 (B2)--O -0.140247 2.479923 40 (B1)--O -0.133508 2.413087 41 (B2)--O -0.117216 2.514959 42 (A2)--O -0.104037 2.558200 43 (B1)--V -0.021665 1.917495 44 (B2)--V -0.019154 1.867468 45 (A1)--V 0.013939 2.766537 46 (A1)--V 0.126999 2.376441 47 (B1)--V 0.148027 0.412335 48 (B2)--V 0.166353 0.361621 49 (A1)--V 0.169322 0.516570 50 (A1)--V 0.206118 2.074636 51 (B1)--V 0.240991 0.607842 52 (A1)--V 0.389110 1.330901 53 (B2)--V 0.397730 1.346246 54 (A1)--V 0.485595 2.134580 55 (A1)--V 0.505836 2.123330 56 (B1)--V 0.517019 1.600776 57 (A2)--V 0.522245 1.598978 58 (B2)--V 0.534195 1.585221 59 (B2)--V 0.570274 2.697540 60 (B2)--V 0.616576 2.735683 61 (A2)--V 0.626808 2.626211 62 (A1)--V 0.636880 2.711225 63 (B1)--V 0.639963 2.638970 64 (A1)--V 0.645727 2.377869 65 (B1)--V 0.670459 2.829981 66 (B2)--V 0.688489 2.680411 67 (A1)--V 0.697679 2.366107 68 (B1)--V 0.707331 2.126685 69 (A1)--V 0.736638 2.336285 70 (A1)--V 0.752923 2.487414 71 (B2)--V 0.766287 2.564686 72 (B2)--V 0.844427 2.752035 73 (A1)--V 0.958139 2.862502 74 (B1)--V 1.025341 2.925059 75 (A2)--V 1.031035 2.628691 76 (B2)--V 1.033841 2.902949 77 (A1)--V 1.037078 3.113442 78 (A2)--V 1.045883 2.625005 79 (B1)--V 1.046140 2.746552 80 (A1)--V 1.053125 2.807617 81 (A1)--V 1.064675 2.786508 82 (B1)--V 1.067365 2.849661 83 (B2)--V 1.069997 2.756442 84 (B2)--V 1.080179 3.101669 85 (A1)--V 1.114968 3.027460 86 (B1)--V 1.139033 2.767298 87 (A2)--V 1.181586 2.673931 88 (A1)--V 1.210111 2.709772 89 (B2)--V 1.219971 2.902537 90 (A1)--V 1.263263 2.852511 91 (B2)--V 1.294376 2.839348 92 (A1)--V 1.433175 3.202819 93 (A1)--V 1.597274 3.431649 94 (B1)--V 1.630343 2.608660 95 (B2)--V 1.667238 2.671956 96 (A2)--V 1.729687 2.771771 97 (A1)--V 1.741228 2.802989 98 (A1)--V 1.821403 3.073286 99 (A2)--V 1.930227 2.837838 100 (A1)--V 1.931372 2.843334 101 (B1)--V 2.201771 3.255227 102 (B2)--V 2.209596 3.268086 103 (A1)--V 2.732820 4.007930 104 (A1)--V 3.809021 2.024618 Total kinetic energy from orbitals= 1.527592035550D+03 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4151 LenC2= 468 LenP2D= 2797. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 -0.062142078 0.000000000 0.000000000 2 17 -0.002050991 0.032722049 0.000000000 3 17 0.008098932 0.000000000 0.000000000 4 17 -0.002050991 -0.032722049 0.000000000 5 8 0.232808572 0.000000000 0.000000000 6 6 -0.174663443 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.232808572 RMS 0.071018096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.232808572 RMS 0.057651631 Search for a local minimum. Step number 1 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.22001 R2 0.00000 0.22001 R3 0.00000 0.00000 0.22001 R4 0.00000 0.00000 0.00000 0.09985 R5 0.00000 0.00000 0.00000 0.00000 0.20635 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.00230 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A9 A10 A6 0.00230 A7 0.00000 0.00230 A8 0.00000 0.00000 0.00230 A9 0.00000 0.00000 0.00000 0.00230 A10 0.00000 0.00000 0.00000 0.00000 0.00230 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.09985 Eigenvalues --- 0.12615 0.12615 0.20635 0.22001 0.22001 Eigenvalues --- 0.22001 0.25000 RFO step: Lambda=-1.64715012D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.06578094 RMS(Int)= 0.01846408 Iteration 2 RMS(Cart)= 0.01686664 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.39D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30858 0.03272 0.00000 0.03773 0.03773 4.34631 R2 4.30858 0.00810 0.00000 0.00934 0.00934 4.31791 R3 4.30858 0.03272 0.00000 0.03773 0.03773 4.34631 R4 4.30858 -0.05815 0.00000 -0.09750 -0.09750 4.21108 R5 3.11805 -0.23281 0.00000 -0.27833 -0.27833 2.83972 A1 1.57080 0.00221 0.00000 0.00337 0.00337 1.57417 A2 1.57080 -0.00221 0.00000 -0.00337 -0.00337 1.56743 A3 1.57080 0.00221 0.00000 0.00337 0.00337 1.57417 A4 1.57080 -0.00221 0.00000 -0.00337 -0.00337 1.56743 A5 3.14159 -0.00442 0.00000 -0.00674 -0.00674 3.13485 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.232809 0.000450 NO RMS Force 0.057652 0.000300 NO Maximum Displacement 0.300267 0.001800 NO RMS Displacement 0.081600 0.001200 NO Predicted change in Energy=-6.427563D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.703048 0.232198 0.000000 2 17 0 0.695298 2.532152 0.000000 3 17 0 2.987990 0.232198 0.000000 4 17 0 0.695298 -2.067756 0.000000 5 8 0 -3.028072 0.232198 0.000000 6 6 0 -1.525359 0.232198 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.299967 0.000000 3 Cl 2.284942 3.247495 0.000000 4 Cl 2.299967 4.599907 3.247495 0.000000 5 O 3.731120 4.376445 6.016062 4.376445 0.000000 6 C 2.228407 3.197046 4.513349 3.197046 1.502713 6 6 C 0.000000 Stoichiometry CCl3OPt(1-) Framework group C2V[C2(OCPtCl),SGV(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000000 0.000000 0.032440 2 17 0 0.000000 2.299954 0.024690 3 17 0 0.000000 0.000000 2.317382 4 17 0 0.000000 -2.299954 0.024690 5 8 0 0.000000 0.000000 -3.698680 6 6 0 0.000000 0.000000 -2.195967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3660532 1.0875804 0.6055071 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 104 basis functions, 255 primitive gaussians, 111 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 492.6581573081 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4151 LenC2= 470 LenP2D= 2816. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 104 RedAO= T EigKep= 1.39D-02 NBF= 46 10 20 28 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 46 10 20 28 Defaulting to unpruned grid for atomic number 78. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3CO.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 (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 2.90D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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 Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. 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=18864795. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1613.13056058 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0560 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4151 LenC2= 470 LenP2D= 2816. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 -0.064285108 0.000000000 0.000000000 2 17 -0.001437463 0.026756930 0.000000000 3 17 0.007724497 0.000000000 0.000000000 4 17 -0.001437463 -0.026756930 0.000000000 5 8 0.255132618 0.000000000 0.000000000 6 6 -0.195697080 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.255132618 RMS 0.077823962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.255132618 RMS 0.062420802 Search for a local minimum. Step number 2 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.65D-02 DEPred=-6.43D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.19D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.21004 R2 -0.00135 0.21975 R3 -0.00997 -0.00135 0.21004 R4 0.00328 0.00105 0.00328 0.09418 R5 0.00442 0.00528 0.00442 -0.03669 -0.06612 A1 -0.00115 -0.00015 -0.00115 0.00030 -0.00009 A2 0.00115 0.00015 0.00115 -0.00030 0.00009 A3 -0.00115 -0.00015 -0.00115 0.00030 -0.00009 A4 0.00115 0.00015 0.00115 -0.00030 0.00009 A5 0.00152 0.00010 0.00152 0.00032 0.00562 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.24986 A2 0.00014 0.24986 A3 -0.00014 0.00014 0.24986 A4 0.00014 -0.00014 0.00014 0.24986 A5 0.00019 -0.00019 0.00019 -0.00019 0.00192 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A9 A10 A6 0.00230 A7 0.00000 0.00230 A8 0.00000 0.00000 0.00230 A9 0.00000 0.00000 0.00000 0.00230 A10 0.00000 0.00000 0.00000 0.00000 0.00230 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.07448 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.10202 0.12524 0.12615 0.20039 0.22001 Eigenvalues --- 0.22001 0.25000 RFO step: Lambda=-3.03597684D-01 EMin=-7.44765258D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.06702588 RMS(Int)= 0.06831671 Iteration 2 RMS(Cart)= 0.04303446 RMS(Int)= 0.02117626 Iteration 3 RMS(Cart)= 0.01933121 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.89D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34631 0.02676 0.00000 0.03120 0.03120 4.37751 R2 4.31791 0.00772 0.00000 0.01216 0.01216 4.33008 R3 4.34631 0.02676 0.00000 0.03120 0.03120 4.37751 R4 4.21108 -0.05944 0.00000 -0.11187 -0.11187 4.09921 R5 2.83972 -0.25513 0.00000 -0.48984 -0.48984 2.34987 A1 1.57417 0.00146 0.00000 0.00049 0.00049 1.57466 A2 1.56743 -0.00146 0.00000 -0.00049 -0.00049 1.56693 A3 1.57417 0.00146 0.00000 0.00049 0.00049 1.57466 A4 1.56743 -0.00146 0.00000 -0.00049 -0.00049 1.56693 A5 3.13485 -0.00293 0.00000 -0.00099 -0.00099 3.13387 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.255133 0.000450 NO RMS Force 0.062421 0.000300 NO Maximum Displacement 0.481511 0.001800 NO RMS Displacement 0.126927 0.001200 NO Predicted change in Energy=-1.427259D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.639440 0.232198 0.000000 2 17 0 0.630490 2.548660 0.000000 3 17 0 2.930819 0.232198 0.000000 4 17 0 0.630490 -2.084264 0.000000 5 8 0 -2.773267 0.232198 0.000000 6 6 0 -1.529768 0.232198 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.316479 0.000000 3 Cl 2.291379 3.264584 0.000000 4 Cl 2.316479 4.632924 3.264584 0.000000 5 O 3.412707 4.117227 5.704086 4.117227 0.000000 6 C 2.169208 3.167445 4.460587 3.167445 1.243499 6 6 C 0.000000 Stoichiometry CCl3OPt(1-) Framework group C2V[C2(OCPtCl),SGV(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000000 0.000000 0.011663 2 17 0 0.000000 2.316462 0.002713 3 17 0 0.000000 0.000000 2.303042 4 17 0 0.000000 -2.316462 0.002713 5 8 0 0.000000 0.000000 -3.401044 6 6 0 0.000000 0.000000 -2.157545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3466523 1.1853496 0.6304315 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 104 basis functions, 255 primitive gaussians, 111 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 500.0362957436 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4151 LenC2= 470 LenP2D= 2846. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 104 RedAO= T EigKep= 1.41D-02 NBF= 46 10 20 28 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 46 10 20 28 Defaulting to unpruned grid for atomic number 78. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3CO.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 (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 2.90D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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 Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. 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=18864795. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1613.25295300 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0558 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4151 LenC2= 470 LenP2D= 2846. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 -0.060836409 0.000000000 0.000000000 2 17 -0.001643100 0.022275404 0.000000000 3 17 0.009133454 0.000000000 0.000000000 4 17 -0.001643100 -0.022275404 0.000000000 5 8 0.164003101 0.000000000 0.000000000 6 6 -0.109013946 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.164003101 RMS 0.049195377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.164003101 RMS 0.041513325 Search for a local minimum. Step number 3 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.22D-01 DEPred=-1.43D-01 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 8.58D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.21121 R2 -0.00151 0.21979 R3 -0.00880 -0.00151 0.21121 R4 0.00436 0.00114 0.00436 0.09776 R5 0.00271 0.00788 0.00271 -0.01266 0.18947 A1 -0.00117 -0.00014 -0.00117 0.00035 0.00051 A2 0.00117 0.00014 0.00117 -0.00035 -0.00051 A3 -0.00117 -0.00014 -0.00117 0.00035 0.00051 A4 0.00117 0.00014 0.00117 -0.00035 -0.00051 A5 0.00104 0.00010 0.00104 -0.00083 -0.00066 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.24987 A2 0.00013 0.24987 A3 -0.00013 0.00013 0.24987 A4 0.00013 -0.00013 0.00013 0.24987 A5 0.00018 -0.00018 0.00018 -0.00018 0.00232 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A9 A10 A6 0.00230 A7 0.00000 0.00230 A8 0.00000 0.00000 0.00230 A9 0.00000 0.00000 0.00000 0.00230 A10 0.00000 0.00000 0.00000 0.00000 0.00230 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.09552 Eigenvalues --- 0.12544 0.12615 0.18854 0.20364 0.22001 Eigenvalues --- 0.22183 0.25000 RFO step: Lambda=-7.03716038D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.41901. Iteration 1 RMS(Cart)= 0.09690604 RMS(Int)= 0.01612877 Iteration 2 RMS(Cart)= 0.01878310 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.93D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37751 0.02228 0.01307 0.06210 0.07517 4.45268 R2 4.33008 0.00913 0.00510 0.02971 0.03481 4.36489 R3 4.37751 0.02228 0.01307 0.06210 0.07517 4.45268 R4 4.09921 -0.05499 -0.04687 -0.22146 -0.26834 3.83087 R5 2.34987 -0.16400 -0.20525 0.01773 -0.18752 2.16236 A1 1.57466 0.00170 0.00021 0.01400 0.01420 1.58886 A2 1.56693 -0.00170 -0.00021 -0.01400 -0.01420 1.55273 A3 1.57466 0.00170 0.00021 0.01400 0.01420 1.58886 A4 1.56693 -0.00170 -0.00021 -0.01400 -0.01420 1.55273 A5 3.13387 -0.00341 -0.00041 -0.02799 -0.02841 3.10546 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.164003 0.000450 NO RMS Force 0.041513 0.000300 NO Maximum Displacement 0.350529 0.001800 NO RMS Displacement 0.113926 0.001200 NO Predicted change in Energy=-4.213618D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.583705 0.232198 0.000000 2 17 0 0.541137 2.588073 0.000000 3 17 0 2.893506 0.232198 0.000000 4 17 0 0.541137 -2.123676 0.000000 5 8 0 -2.587775 0.232198 0.000000 6 6 0 -1.443506 0.232198 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.356259 0.000000 3 Cl 2.309800 3.329231 0.000000 4 Cl 2.356259 4.711749 3.329231 0.000000 5 O 3.171480 3.916661 5.481280 3.916661 0.000000 6 C 2.027211 3.080414 4.337011 3.080414 1.144269 6 6 C 0.000000 Stoichiometry CCl3OPt(1-) Framework group C2V[C2(ClPtCO),SGV(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Omega: Change in point group or standard orientation. Old FWG=C02V [C2(O1C1Pt1Cl1),SGV(Cl2)] New FWG=C02V [C2(Cl1Pt1C1O1),SGV(Cl2)] Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000000 0.000000 -0.001987 2 17 0 0.000000 2.355874 -0.044555 3 17 0 0.000000 0.000000 2.307813 4 17 0 0.000000 -2.355874 -0.044555 5 8 0 0.000000 0.000000 -3.173467 6 6 0 0.000000 0.000000 -2.029198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3019718 1.2734270 0.6437706 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 104 basis functions, 255 primitive gaussians, 111 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 503.6668640593 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4151 LenC2= 470 LenP2D= 2869. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 104 RedAO= T EigKep= 1.55D-02 NBF= 46 10 20 28 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 46 10 20 28 Defaulting to unpruned grid for atomic number 78. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3CO.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 (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 2.90D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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 Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. 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=18864795. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1613.28682161 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0556 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4151 LenC2= 470 LenP2D= 2869. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 -0.052791268 0.000000000 0.000000000 2 17 -0.000252256 0.011979067 0.000000000 3 17 0.008730633 0.000000000 0.000000000 4 17 -0.000252256 -0.011979067 0.000000000 5 8 -0.002761839 0.000000000 0.000000000 6 6 0.047326986 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.052791268 RMS 0.017316878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044565148 RMS 0.011443187 Search for a local minimum. Step number 4 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.39D-02 DEPred=-4.21D-02 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 1.4270D+00 1.0448D+00 Trust test= 8.04D-01 RLast= 3.48D-01 DXMaxT set to 1.04D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.20178 R2 -0.00660 0.21760 R3 -0.01823 -0.00660 0.20178 R4 0.02276 0.01002 0.02276 0.06385 R5 -0.01618 0.01822 -0.01618 -0.01431 0.89771 A1 -0.00362 -0.00135 -0.00362 0.00493 -0.00036 A2 0.00362 0.00135 0.00362 -0.00493 0.00036 A3 -0.00362 -0.00135 -0.00362 0.00493 -0.00036 A4 0.00362 0.00135 0.00362 -0.00493 0.00036 A5 -0.00034 -0.00011 -0.00034 0.00086 0.01581 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.24925 A2 0.00075 0.24925 A3 -0.00075 0.00075 0.24925 A4 0.00075 -0.00075 0.00075 0.24925 A5 -0.00007 0.00007 -0.00007 0.00007 0.00261 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A9 A10 A6 0.00230 A7 0.00000 0.00230 A8 0.00000 0.00000 0.00230 A9 0.00000 0.00000 0.00000 0.00230 A10 0.00000 0.00000 0.00000 0.00000 0.00230 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.05388 Eigenvalues --- 0.12516 0.12615 0.18997 0.21926 0.22001 Eigenvalues --- 0.25000 0.89939 RFO step: Lambda=-1.75980297D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.24366. Iteration 1 RMS(Cart)= 0.06727289 RMS(Int)= 0.07005683 Iteration 2 RMS(Cart)= 0.05454170 RMS(Int)= 0.02291627 Iteration 3 RMS(Cart)= 0.02646143 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.44D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45268 0.01198 0.01832 0.08712 0.10544 4.55812 R2 4.36489 0.00873 0.00848 0.05024 0.05873 4.42362 R3 4.45268 0.01198 0.01832 0.08712 0.10544 4.55812 R4 3.83087 -0.04457 -0.06538 -0.43179 -0.49718 3.33370 R5 2.16236 0.00276 -0.04569 0.05103 0.00534 2.16770 A1 1.58886 0.00004 0.00346 0.00411 0.00757 1.59643 A2 1.55273 -0.00004 -0.00346 -0.00411 -0.00757 1.54516 A3 1.58886 0.00004 0.00346 0.00411 0.00757 1.59643 A4 1.55273 -0.00004 -0.00346 -0.00411 -0.00757 1.54516 A5 3.10546 -0.00008 -0.00692 -0.00822 -0.01514 3.09032 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.044565 0.000450 NO RMS Force 0.011443 0.000300 NO Maximum Displacement 0.334686 0.001800 NO RMS Displacement 0.141160 0.001200 NO Predicted change in Energy=-1.769284D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.497718 0.232198 0.000000 2 17 0 0.435891 2.643459 0.000000 3 17 0 2.838595 0.232198 0.000000 4 17 0 0.435891 -2.179063 0.000000 5 8 0 -2.413495 0.232198 0.000000 6 6 0 -1.266397 0.232198 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.412054 0.000000 3 Cl 2.340877 3.403993 0.000000 4 Cl 2.412054 4.822522 3.403993 0.000000 5 O 2.911213 3.732717 5.252090 3.732717 0.000000 6 C 1.764116 2.951604 4.104993 2.951604 1.147097 6 6 C 0.000000 Stoichiometry CCl3OPt(1-) Framework group C2V[C2(ClPtCO),SGV(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000000 0.000000 -0.026702 2 17 0 0.000000 2.411261 -0.088529 3 17 0 0.000000 0.000000 2.314175 4 17 0 0.000000 -2.411261 -0.088529 5 8 0 0.000000 0.000000 -2.937915 6 6 0 0.000000 0.000000 -1.790818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3865063 1.2428460 0.6553758 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 104 basis functions, 255 primitive gaussians, 111 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 507.7080582206 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4151 LenC2= 471 LenP2D= 2895. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 104 RedAO= T EigKep= 1.26D-02 NBF= 46 10 20 28 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 46 10 20 28 Defaulting to unpruned grid for atomic number 78. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3CO.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 (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 2.90D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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 Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. 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=18864795. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1613.29242107 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0555 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4151 LenC2= 471 LenP2D= 2895. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 0.044609105 0.000000000 0.000000000 2 17 0.000671329 -0.000249398 0.000000000 3 17 0.011787925 0.000000000 0.000000000 4 17 0.000671329 0.000249398 0.000000000 5 8 -0.018904554 0.000000000 0.000000000 6 6 -0.038835135 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.044609105 RMS 0.014898738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057739689 RMS 0.014596311 Search for a local minimum. Step number 5 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.60D-03 DEPred=-1.77D-02 R= 3.16D-01 Trust test= 3.16D-01 RLast= 5.23D-01 DXMaxT set to 1.04D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.20090 R2 -0.01051 0.21500 R3 -0.01911 -0.01051 0.20090 R4 0.01226 0.02720 0.01226 0.21450 R5 -0.02452 0.01514 -0.02452 0.03301 0.89683 A1 -0.00273 -0.00079 -0.00273 0.00090 0.00028 A2 0.00273 0.00079 0.00273 -0.00090 -0.00028 A3 -0.00273 -0.00079 -0.00273 0.00090 0.00028 A4 0.00273 0.00079 0.00273 -0.00090 -0.00028 A5 -0.00048 0.00018 -0.00048 0.00312 0.01658 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.24913 A2 0.00087 0.24913 A3 -0.00087 0.00087 0.24913 A4 0.00087 -0.00087 0.00087 0.24913 A5 -0.00014 0.00014 -0.00014 0.00014 0.00264 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A9 A10 A6 0.00230 A7 0.00000 0.00230 A8 0.00000 0.00000 0.00230 A9 0.00000 0.00000 0.00000 0.00230 A10 0.00000 0.00000 0.00000 0.00000 0.00230 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.12402 Eigenvalues --- 0.12615 0.16053 0.20742 0.22001 0.24041 Eigenvalues --- 0.25000 0.90061 RFO step: Lambda=-1.78322005D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.34112. Iteration 1 RMS(Cart)= 0.05515198 RMS(Int)= 0.00000659 Iteration 2 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.85D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55812 -0.00027 -0.03597 0.04729 0.01132 4.56944 R2 4.42362 0.01179 -0.02003 0.06189 0.04186 4.46547 R3 4.55812 -0.00027 -0.03597 0.04729 0.01132 4.56944 R4 3.33370 0.05774 0.16960 0.00706 0.17666 3.51036 R5 2.16770 0.01890 -0.00182 0.01640 0.01458 2.18228 A1 1.59643 -0.00076 -0.00258 0.00000 -0.00258 1.59385 A2 1.54516 0.00076 0.00258 0.00000 0.00258 1.54774 A3 1.59643 -0.00076 -0.00258 0.00000 -0.00258 1.59385 A4 1.54516 0.00076 0.00258 0.00000 0.00258 1.54774 A5 3.09032 0.00151 0.00516 -0.00001 0.00516 3.09548 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.057740 0.000450 NO RMS Force 0.014596 0.000300 NO Maximum Displacement 0.140729 0.001800 NO RMS Displacement 0.055156 0.001200 NO Predicted change in Energy=-6.991852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.524448 0.232198 0.000000 2 17 0 0.468700 2.649600 0.000000 3 17 0 2.887474 0.232198 0.000000 4 17 0 0.468700 -2.185203 0.000000 5 8 0 -2.487965 0.232198 0.000000 6 6 0 -1.333153 0.232198 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.418044 0.000000 3 Cl 2.363026 3.419692 0.000000 4 Cl 2.418044 4.834803 3.419692 0.000000 5 O 3.012413 3.819123 5.375439 3.819123 0.000000 6 C 1.857601 3.015046 4.220627 3.015046 1.154812 6 6 C 0.000000 Stoichiometry CCl3OPt(1-) Framework group C2V[C2(ClPtCO),SGV(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000000 0.000000 -0.021197 2 17 0 0.000000 2.417401 -0.076944 3 17 0 0.000000 0.000000 2.341830 4 17 0 0.000000 -2.417401 -0.076944 5 8 0 0.000000 0.000000 -3.033609 6 6 0 0.000000 0.000000 -1.878797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3235785 1.2365403 0.6392899 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 104 basis functions, 255 primitive gaussians, 111 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 501.2596531410 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4151 LenC2= 470 LenP2D= 2877. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 104 RedAO= T EigKep= 1.42D-02 NBF= 46 10 20 28 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 46 10 20 28 Defaulting to unpruned grid for atomic number 78. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3CO.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 (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 2.90D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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 Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. 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=18864795. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1613.29726099 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0556 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4151 LenC2= 470 LenP2D= 2877. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 -0.004472377 0.000000000 0.000000000 2 17 0.000512900 -0.002014829 0.000000000 3 17 0.001753644 0.000000000 0.000000000 4 17 0.000512900 0.002014829 0.000000000 5 8 0.007718866 0.000000000 0.000000000 6 6 -0.006025933 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007718866 RMS 0.002662657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007718866 RMS 0.002054840 Search for a local minimum. Step number 6 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -4.84D-03 DEPred=-6.99D-03 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.7572D+00 5.4895D-01 Trust test= 6.92D-01 RLast= 1.83D-01 DXMaxT set to 1.04D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.19891 R2 -0.02143 0.18405 R3 -0.02110 -0.02143 0.19891 R4 0.00569 0.01589 0.00569 0.32565 R5 -0.02572 0.00180 -0.02572 0.07704 0.92350 A1 -0.00197 0.00082 -0.00197 0.00223 0.00182 A2 0.00197 -0.00082 0.00197 -0.00223 -0.00182 A3 -0.00197 0.00082 -0.00197 0.00223 0.00182 A4 0.00197 -0.00082 0.00197 -0.00223 -0.00182 A5 -0.00146 -0.00176 -0.00146 0.00185 0.01473 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.24907 A2 0.00093 0.24907 A3 -0.00093 0.00093 0.24907 A4 0.00093 -0.00093 0.00093 0.24907 A5 -0.00008 0.00008 -0.00008 0.00008 0.00258 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A9 A10 A6 0.00230 A7 0.00000 0.00230 A8 0.00000 0.00000 0.00230 A9 0.00000 0.00000 0.00000 0.00230 A10 0.00000 0.00000 0.00000 0.00000 0.00230 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.12431 Eigenvalues --- 0.12615 0.14747 0.21051 0.22001 0.25000 Eigenvalues --- 0.31833 0.93499 RFO step: Lambda=-1.38092886D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04244. Iteration 1 RMS(Cart)= 0.00602651 RMS(Int)= 0.00001764 Iteration 2 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.10D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.56944 -0.00203 -0.00048 -0.01156 -0.01204 4.55740 R2 4.46547 0.00175 -0.00178 0.00842 0.00664 4.47211 R3 4.56944 -0.00203 -0.00048 -0.01156 -0.01204 4.55740 R4 3.51036 -0.00169 -0.00750 0.00279 -0.00471 3.50565 R5 2.18228 -0.00772 -0.00062 -0.00819 -0.00881 2.17347 A1 1.59385 -0.00053 0.00011 -0.00465 -0.00454 1.58931 A2 1.54774 0.00053 -0.00011 0.00465 0.00454 1.55228 A3 1.59385 -0.00053 0.00011 -0.00465 -0.00454 1.58931 A4 1.54774 0.00053 -0.00011 0.00465 0.00454 1.55228 A5 3.09548 0.00107 -0.00022 0.00930 0.00908 3.10456 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007719 0.000450 NO RMS Force 0.002055 0.000300 NO Maximum Displacement 0.011609 0.001800 NO RMS Displacement 0.006027 0.001200 NO Predicted change in Energy=-7.651500D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.518557 0.232198 0.000000 2 17 0 0.473903 2.643456 0.000000 3 17 0 2.885097 0.232198 0.000000 4 17 0 0.473903 -2.179060 0.000000 5 8 0 -2.486703 0.232198 0.000000 6 6 0 -1.336553 0.232198 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.411672 0.000000 3 Cl 2.366540 3.409989 0.000000 4 Cl 2.411672 4.822516 3.409989 0.000000 5 O 3.005261 3.818292 5.371801 3.818292 0.000000 6 C 1.855110 3.015280 4.221650 3.015280 1.150151 6 6 C 0.000000 Stoichiometry CCl3OPt(1-) Framework group C2V[C2(ClPtCO),SGV(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000000 0.000000 -0.024756 2 17 0 0.000000 2.411258 -0.069411 3 17 0 0.000000 0.000000 2.341783 4 17 0 0.000000 -2.411258 -0.069411 5 8 0 0.000000 0.000000 -3.030017 6 6 0 0.000000 0.000000 -1.879866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3247998 1.2428490 0.6412583 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 104 basis functions, 255 primitive gaussians, 111 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 502.0489444589 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4151 LenC2= 470 LenP2D= 2882. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 104 RedAO= T EigKep= 1.41D-02 NBF= 46 10 20 28 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 46 10 20 28 Defaulting to unpruned grid for atomic number 78. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3CO.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 (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=18864795. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1613.29734612 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0556 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4151 LenC2= 470 LenP2D= 2882. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 -0.001946416 0.000000000 0.000000000 2 17 0.000176309 -0.000857154 0.000000000 3 17 0.001346972 0.000000000 0.000000000 4 17 0.000176309 0.000857154 0.000000000 5 8 -0.002683968 0.000000000 0.000000000 6 6 0.002930794 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002930794 RMS 0.001128610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002683968 RMS 0.000775539 Search for a local minimum. Step number 7 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 DE= -8.51D-05 DEPred=-7.65D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 1.7572D+00 7.3406D-02 Trust test= 1.11D+00 RLast= 2.45D-02 DXMaxT set to 1.04D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.18102 R2 -0.00548 0.15108 R3 -0.03899 -0.00548 0.18102 R4 -0.00904 0.03175 -0.00904 0.31319 R5 -0.04220 0.03970 -0.04220 0.05693 1.30328 A1 -0.01352 0.01372 -0.01352 -0.00686 -0.02407 A2 0.01352 -0.01372 0.01352 0.00686 0.02407 A3 -0.01352 0.01372 -0.01352 -0.00686 -0.02407 A4 0.01352 -0.01372 0.01352 0.00686 0.02407 A5 -0.00869 0.00219 -0.00869 -0.00261 -0.04098 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.24186 A2 0.00814 0.24186 A3 -0.00814 0.00814 0.24186 A4 0.00814 -0.00814 0.00814 0.24186 A5 -0.00263 0.00263 -0.00263 0.00263 0.00606 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A9 A10 A6 0.00230 A7 0.00000 0.00230 A8 0.00000 0.00000 0.00230 A9 0.00000 0.00000 0.00000 0.00230 A10 0.00000 0.00000 0.00000 0.00000 0.00230 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 ITU= 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.10074 Eigenvalues --- 0.12615 0.13723 0.16166 0.22001 0.25000 Eigenvalues --- 0.31578 1.31117 RFO step: Lambda=-3.00671523D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.09581. Iteration 1 RMS(Cart)= 0.00349598 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.70D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55740 -0.00086 -0.00115 -0.00490 -0.00605 4.55135 R2 4.47211 0.00135 0.00064 0.00883 0.00947 4.48158 R3 4.55740 -0.00086 -0.00115 -0.00490 -0.00605 4.55135 R4 3.50565 -0.00025 -0.00045 -0.00209 -0.00254 3.50311 R5 2.17347 0.00268 -0.00084 0.00231 0.00146 2.17493 A1 1.58931 -0.00018 -0.00043 -0.00214 -0.00257 1.58674 A2 1.55228 0.00018 0.00043 0.00214 0.00257 1.55485 A3 1.58931 -0.00018 -0.00043 -0.00214 -0.00257 1.58674 A4 1.55228 0.00018 0.00043 0.00214 0.00257 1.55485 A5 3.10456 0.00037 0.00087 0.00427 0.00514 3.10970 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002684 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.006116 0.001800 NO RMS Displacement 0.003496 0.001200 NO Predicted change in Energy=-1.579633D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.515321 0.232198 0.000000 2 17 0 0.476914 2.640362 0.000000 3 17 0 2.886870 0.232198 0.000000 4 17 0 0.476914 -2.175966 0.000000 5 8 0 -2.489371 0.232198 0.000000 6 6 0 -1.338445 0.232198 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.408470 0.000000 3 Cl 2.371549 3.406925 0.000000 4 Cl 2.408470 4.816328 3.406925 0.000000 5 O 3.004692 3.820746 5.376241 3.820746 0.000000 6 C 1.853766 3.015756 4.225316 3.015756 1.150926 6 6 C 0.000000 Stoichiometry CCl3OPt(1-) Framework group C2V[C2(ClPtCO),SGV(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000000 0.000000 -0.026926 2 17 0 0.000000 2.408164 -0.065332 3 17 0 0.000000 0.000000 2.344624 4 17 0 0.000000 -2.408164 -0.065332 5 8 0 0.000000 0.000000 -3.031618 6 6 0 0.000000 0.000000 -1.880692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3225747 1.2460450 0.6415849 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 104 basis functions, 255 primitive gaussians, 111 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 502.1645767593 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4151 LenC2= 470 LenP2D= 2881. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 104 RedAO= T EigKep= 1.41D-02 NBF= 46 10 20 28 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 46 10 20 28 Defaulting to unpruned grid for atomic number 78. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3CO.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 (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=18864795. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1613.29736654 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0556 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4151 LenC2= 470 LenP2D= 2881. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 -0.000377893 0.000000000 0.000000000 2 17 0.000012266 -0.000294843 0.000000000 3 17 0.000445348 0.000000000 0.000000000 4 17 0.000012266 0.000294843 0.000000000 5 8 -0.001118711 0.000000000 0.000000000 6 6 0.001026725 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118711 RMS 0.000395880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001118711 RMS 0.000301197 Search for a local minimum. Step number 8 out of a maximum of 28 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 4 5 6 7 8 DE= -2.04D-05 DEPred=-1.58D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 1.7572D+00 4.4926D-02 Trust test= 1.29D+00 RLast= 1.50D-02 DXMaxT set to 1.04D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.17028 R2 0.00653 0.12917 R3 -0.04973 0.00653 0.17028 R4 -0.00589 0.03117 -0.00589 0.31642 R5 -0.01236 -0.01901 -0.01236 0.04229 1.24715 A1 -0.01713 0.02054 -0.01713 -0.00190 -0.01094 A2 0.01713 -0.02054 0.01713 0.00190 0.01094 A3 -0.01713 0.02054 -0.01713 -0.00190 -0.01094 A4 0.01713 -0.02054 0.01713 0.00190 0.01094 A5 -0.01377 0.01479 -0.01377 0.00330 -0.04585 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.24004 A2 0.00996 0.24004 A3 -0.00996 0.00996 0.24004 A4 0.00996 -0.00996 0.00996 0.24004 A5 -0.00479 0.00479 -0.00479 0.00479 0.01324 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A9 A10 A6 0.00230 A7 0.00000 0.00230 A8 0.00000 0.00000 0.00230 A9 0.00000 0.00000 0.00000 0.00230 A10 0.00000 0.00000 0.00000 0.00000 0.00230 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.08776 Eigenvalues --- 0.12615 0.13190 0.14498 0.22001 0.25000 Eigenvalues --- 0.32006 1.24988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.26249446D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42368 -0.42368 Iteration 1 RMS(Cart)= 0.00135667 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.06D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55135 -0.00030 -0.00256 -0.00023 -0.00280 4.54855 R2 4.48158 0.00045 0.00401 0.00019 0.00420 4.48578 R3 4.55135 -0.00030 -0.00256 -0.00023 -0.00280 4.54855 R4 3.50311 0.00009 -0.00108 0.00070 -0.00038 3.50273 R5 2.17493 0.00112 0.00062 0.00032 0.00094 2.17588 A1 1.58674 -0.00001 -0.00109 0.00050 -0.00059 1.58616 A2 1.55485 0.00001 0.00109 -0.00050 0.00059 1.55544 A3 1.58674 -0.00001 -0.00109 0.00050 -0.00059 1.58616 A4 1.55485 0.00001 0.00109 -0.00050 0.00059 1.55544 A5 3.10970 0.00002 0.00218 -0.00100 0.00117 3.11087 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001119 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.002754 0.001800 NO RMS Displacement 0.001357 0.001200 NO Predicted change in Energy=-2.289165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.514488 0.232198 0.000000 2 17 0 0.477518 2.638905 0.000000 3 17 0 2.888260 0.232198 0.000000 4 17 0 0.477518 -2.174508 0.000000 5 8 0 -2.490501 0.232198 0.000000 6 6 0 -1.339078 0.232198 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.406990 0.000000 3 Cl 2.373772 3.406451 0.000000 4 Cl 2.406990 4.813413 3.406451 0.000000 5 O 3.004989 3.821174 5.378761 3.821174 0.000000 6 C 1.853565 3.015337 4.227337 3.015337 1.151424 6 6 C 0.000000 Stoichiometry CCl3OPt(1-) Framework group C2V[C2(ClPtCO),SGV(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000000 0.000000 -0.027523 2 17 0 0.000000 2.406706 -0.064493 3 17 0 0.000000 0.000000 2.346248 4 17 0 0.000000 -2.406706 -0.064493 5 8 0 0.000000 0.000000 -3.032512 6 6 0 0.000000 0.000000 -1.881089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3212950 1.2475547 0.6416832 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 104 basis functions, 255 primitive gaussians, 111 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 502.1947042105 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4151 LenC2= 470 LenP2D= 2879. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 104 RedAO= T EigKep= 1.41D-02 NBF= 46 10 20 28 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 46 10 20 28 Defaulting to unpruned grid for atomic number 78. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3CO.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 (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=18864795. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1613.29736890 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0556 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4151 LenC2= 470 LenP2D= 2879. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 0.000048175 0.000000000 0.000000000 2 17 -0.000015129 -0.000016491 0.000000000 3 17 0.000027051 0.000000000 0.000000000 4 17 -0.000015129 0.000016491 0.000000000 5 8 -0.000038165 0.000000000 0.000000000 6 6 -0.000006803 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048175 RMS 0.000017571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044968 RMS 0.000019981 Search for a local minimum. Step number 9 out of a maximum of 28 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 4 5 6 7 8 9 DE= -2.36D-06 DEPred=-2.29D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.09D-03 DXNew= 1.7572D+00 1.8263D-02 Trust test= 1.03D+00 RLast= 6.09D-03 DXMaxT set to 1.04D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.16809 R2 0.00904 0.12552 R3 -0.05192 0.00904 0.16809 R4 -0.00162 0.02848 -0.00162 0.31812 R5 -0.01420 -0.02518 -0.01420 0.03083 1.18180 A1 -0.01150 0.01480 -0.01150 -0.00145 -0.02246 A2 0.01150 -0.01480 0.01150 0.00145 0.02246 A3 -0.01150 0.01480 -0.01150 -0.00145 -0.02246 A4 0.01150 -0.01480 0.01150 0.00145 0.02246 A5 -0.00524 0.00939 -0.00524 0.00558 -0.03940 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.24068 A2 0.00932 0.24068 A3 -0.00932 0.00932 0.24068 A4 0.00932 -0.00932 0.00932 0.24068 A5 -0.00608 0.00608 -0.00608 0.00608 0.00715 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A9 A10 A6 0.00230 A7 0.00000 0.00230 A8 0.00000 0.00000 0.00230 A9 0.00000 0.00000 0.00000 0.00230 A10 0.00000 0.00000 0.00000 0.00000 0.00230 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 ITU= 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.08910 Eigenvalues --- 0.12615 0.13083 0.13843 0.22001 0.25000 Eigenvalues --- 0.32148 1.18386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.45483154D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24385 -0.34428 0.10043 Iteration 1 RMS(Cart)= 0.00020187 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.25D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54855 -0.00002 -0.00007 -0.00005 -0.00012 4.54843 R2 4.48578 0.00003 0.00007 0.00011 0.00018 4.48596 R3 4.54855 -0.00002 -0.00007 -0.00005 -0.00012 4.54843 R4 3.50273 0.00004 0.00016 0.00000 0.00016 3.50289 R5 2.17588 0.00004 0.00008 -0.00006 0.00003 2.17590 A1 1.58616 0.00002 0.00011 0.00004 0.00016 1.58632 A2 1.55544 -0.00002 -0.00011 -0.00004 -0.00016 1.55528 A3 1.58616 0.00002 0.00011 0.00004 0.00016 1.58632 A4 1.55544 -0.00002 -0.00011 -0.00004 -0.00016 1.55528 A5 3.11087 -0.00003 -0.00023 -0.00009 -0.00032 3.11056 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000453 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-1.607936D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.407 -DE/DX = 0.0 ! ! R2 R(1,3) 2.3738 -DE/DX = 0.0 ! ! R3 R(1,4) 2.407 -DE/DX = 0.0 ! ! R4 R(1,6) 1.8536 -DE/DX = 0.0 ! ! R5 R(5,6) 1.1514 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.8801 -DE/DX = 0.0 ! ! A2 A(2,1,6) 89.1199 -DE/DX = 0.0 ! ! A3 A(3,1,4) 90.8801 -DE/DX = 0.0 ! ! A4 A(4,1,6) 89.1199 -DE/DX = 0.0 ! ! A5 L(2,1,4,6,-1) 178.2399 -DE/DX = 0.0 ! ! A6 L(3,1,6,4,-1) 180.0 -DE/DX = 0.0 ! ! A7 L(1,6,5,2,-1) 180.0 -DE/DX = 0.0 ! ! A8 L(2,1,4,6,-2) 180.0 -DE/DX = 0.0 ! ! A9 L(3,1,6,4,-2) 180.0 -DE/DX = 0.0 ! ! A10 L(1,6,5,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,2,6,3) 0.0 -DE/DX = 0.0 ! ! D3 D(1,2,6,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.514488 0.232198 0.000000 2 17 0 0.477518 2.638905 0.000000 3 17 0 2.888260 0.232198 0.000000 4 17 0 0.477518 -2.174508 0.000000 5 8 0 -2.490501 0.232198 0.000000 6 6 0 -1.339078 0.232198 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.406990 0.000000 3 Cl 2.373772 3.406451 0.000000 4 Cl 2.406990 4.813413 3.406451 0.000000 5 O 3.004989 3.821174 5.378761 3.821174 0.000000 6 C 1.853565 3.015337 4.227337 3.015337 1.151424 6 6 C 0.000000 Stoichiometry CCl3OPt(1-) Framework group C2V[C2(ClPtCO),SGV(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000000 0.000000 -0.027523 2 17 0 0.000000 2.406706 -0.064493 3 17 0 0.000000 0.000000 2.346248 4 17 0 0.000000 -2.406706 -0.064493 5 8 0 0.000000 0.000000 -3.032512 6 6 0 0.000000 0.000000 -1.881089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3212950 1.2475547 0.6416832 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) Virtual (A1) (B1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.34885-101.34883-101.32679 -19.13452 -10.22070 Alpha occ. eigenvalues -- -9.27872 -9.27868 -9.25767 -7.04047 -7.04046 Alpha occ. eigenvalues -- -7.03320 -7.03319 -7.03285 -7.03285 -7.01837 Alpha occ. eigenvalues -- -7.01284 -7.01201 -3.85166 -2.08780 -2.06981 Alpha occ. eigenvalues -- -2.03429 -1.03907 -0.63346 -0.62161 -0.61031 Alpha occ. eigenvalues -- -0.48845 -0.39922 -0.36320 -0.36133 -0.26585 Alpha occ. eigenvalues -- -0.24495 -0.20609 -0.20561 -0.19617 -0.18124 Alpha occ. eigenvalues -- -0.15589 -0.14700 -0.14178 -0.12656 -0.11994 Alpha occ. eigenvalues -- -0.11644 -0.11307 Alpha virt. eigenvalues -- 0.04193 0.07649 0.09095 0.15708 0.15897 Alpha virt. eigenvalues -- 0.16891 0.20433 0.26500 0.29459 0.39404 Alpha virt. eigenvalues -- 0.42024 0.50064 0.51218 0.54720 0.56005 Alpha virt. eigenvalues -- 0.57562 0.57715 0.62026 0.63813 0.65363 Alpha virt. eigenvalues -- 0.66527 0.67210 0.67594 0.68823 0.69759 Alpha virt. eigenvalues -- 0.72395 0.76527 0.77978 0.80822 0.84151 Alpha virt. eigenvalues -- 0.92416 0.97402 1.03587 1.04349 1.05015 Alpha virt. eigenvalues -- 1.05566 1.06487 1.06677 1.06956 1.06994 Alpha virt. eigenvalues -- 1.09031 1.11355 1.12308 1.15915 1.16093 Alpha virt. eigenvalues -- 1.19014 1.22412 1.27289 1.29553 1.45182 Alpha virt. eigenvalues -- 1.59248 1.61062 1.64559 1.67993 1.75810 Alpha virt. eigenvalues -- 2.04143 2.05128 2.49910 2.66776 2.67595 Alpha virt. eigenvalues -- 3.05921 6.96816 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -101.34885-101.34883-101.32679 -19.13452 -10.22070 1 1 Pt 1S 0.00000 0.00022 0.00015 0.00131 0.00122 2 2S 0.00000 0.00025 0.00016 0.00100 0.00117 3 3S 0.00000 -0.00256 -0.00183 -0.00141 0.00708 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00013 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 -0.00001 -0.00012 -0.00058 -0.00138 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.00167 0.00000 0.00000 0.00000 0.00000 9 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3S -0.04075 0.29615 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.06654 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.05630 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.08340 100 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 101 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 102 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 103 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 104 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.60374 97 3PX 0.00000 0.05142 98 3PY 0.00000 0.00000 0.04091 99 3PZ 0.00000 0.00000 0.00000 0.10379 100 4D 0 0.00000 0.00000 0.00000 0.00000 0.00332 101 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 102 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 103 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 104 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 101 4D+1 0.00417 102 4D-1 0.00000 0.00374 103 4D+2 0.00000 0.00000 0.00009 104 4D-2 0.00000 0.00000 0.00000 0.00008 Gross orbital populations: 1 1 1 Pt 1S 0.28676 2 2S 2.01526 3 3S 0.37493 4 4PX 1.99676 5 4PY 1.99996 6 4PZ 2.00481 7 5PX 0.09761 8 5PY 0.27595 9 5PZ 0.14475 10 6PX 0.04134 11 6PY 0.01661 12 6PZ 0.03650 13 7D 0 1.09356 14 7D+1 1.55667 15 7D-1 1.64965 16 7D+2 1.48488 17 7D-2 1.78546 18 8D 0 0.19494 19 8D+1 0.22726 20 8D-1 0.23374 21 8D+2 0.26158 22 8D-2 0.23068 23 2 Cl 1S 1.99966 24 2S 1.99708 25 2PX 1.99198 26 2PY 1.98905 27 2PZ 1.99206 28 3S 1.40660 29 3PX 1.27050 30 3PY 1.00787 31 3PZ 1.28835 32 4S 0.52652 33 4PX 0.68793 34 4PY 0.44107 35 4PZ 0.68032 36 5D 0 0.00134 37 5D+1 0.00009 38 5D-1 0.00242 39 5D+2 0.00398 40 5D-2 0.00271 41 3 Cl 1S 1.99966 42 2S 1.99705 43 2PX 1.99171 44 2PY 1.99198 45 2PZ 1.98947 46 3S 1.40503 47 3PX 1.24541 48 3PY 1.28141 49 3PZ 1.06104 50 4S 0.51436 51 4PX 0.67995 52 4PY 0.67115 53 4PZ 0.46646 54 5D 0 0.00508 55 5D+1 0.00231 56 5D-1 0.00240 57 5D+2 0.00014 58 5D-2 0.00010 59 4 Cl 1S 1.99966 60 2S 1.99708 61 2PX 1.99198 62 2PY 1.98905 63 2PZ 1.99206 64 3S 1.40660 65 3PX 1.27050 66 3PY 1.00787 67 3PZ 1.28835 68 4S 0.52652 69 4PX 0.68793 70 4PY 0.44107 71 4PZ 0.68032 72 5D 0 0.00134 73 5D+1 0.00009 74 5D-1 0.00242 75 5D+2 0.00398 76 5D-2 0.00271 77 5 O 1S 1.99740 78 2S 0.94025 79 2PX 0.94147 80 2PY 0.92906 81 2PZ 0.99029 82 3S 0.91321 83 3PX 0.56227 84 3PY 0.55686 85 3PZ 0.38650 86 4D 0 0.00888 87 4D+1 0.01164 88 4D-1 0.01174 89 4D+2 0.00001 90 4D-2 0.00000 91 6 C 1S 1.99780 92 2S 0.76006 93 2PX 0.47189 94 2PY 0.44905 95 2PZ 0.83226 96 3S 0.68861 97 3PX 0.22034 98 3PY 0.18641 99 3PZ 0.16786 100 4D 0 0.02323 101 4D+1 0.03026 102 4D-1 0.02826 103 4D+2 0.00051 104 4D-2 0.00045 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Pt 17.246655 0.190451 0.271515 0.190451 -0.001498 0.112111 2 Cl 0.190451 17.128984 -0.015052 -0.003180 0.000436 -0.012117 3 Cl 0.271515 -0.015052 17.069027 -0.015052 0.000037 -0.005756 4 Cl 0.190451 -0.003180 -0.015052 17.128984 0.000436 -0.012117 5 O -0.001498 0.000436 0.000037 0.000436 7.647014 0.603147 6 C 0.112111 -0.012117 -0.005756 -0.012117 0.603147 5.171713 Mulliken charges: 1 1 Pt -0.009685 2 Cl -0.289522 3 Cl -0.304719 4 Cl -0.289522 5 O -0.249571 6 C 0.143019 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Pt -0.009685 2 Cl -0.289522 3 Cl -0.304719 4 Cl -0.289522 5 O -0.249571 6 C 0.143019 Electronic spatial extent (au): = 1570.9341 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.9566 Tot= 3.9566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.5055 YY= -96.3241 ZZ= -88.6197 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6443 YY= -9.1744 ZZ= -1.4699 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -21.0403 XYY= 0.0000 XXY= 0.0000 XXZ= -5.5048 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.0507 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.9139 YYYY= -1118.2882 ZZZZ= -1032.5657 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -192.3603 XXZZ= -170.1751 YYZZ= -331.0162 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.021947042105D+02 E-N=-4.813411072865D+03 KE= 1.528297975159D+03 Symmetry A1 KE= 9.002955524463D+02 Symmetry A2 KE= 5.030775557941D+01 Symmetry B1 KE= 1.039160966464D+02 Symmetry B2 KE= 4.737785704866D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.348846 137.061534 2 (A1)--O -101.348833 137.063361 3 (A1)--O -101.326786 137.062186 4 (A1)--O -19.134516 29.118809 5 (A1)--O -10.220695 15.961335 6 (B2)--O -9.278722 21.709583 7 (A1)--O -9.278679 21.714956 8 (A1)--O -9.257670 21.711192 9 (A1)--O -7.040468 20.537356 10 (B2)--O -7.040458 20.538293 11 (B1)--O -7.033201 20.550465 12 (A2)--O -7.033190 20.552041 13 (A1)--O -7.032853 20.549731 14 (B2)--O -7.032848 20.550509 15 (A1)--O -7.018366 20.536657 16 (B1)--O -7.012841 20.549867 17 (B2)--O -7.012008 20.549488 18 (A1)--O -3.851655 1.665497 19 (A1)--O -2.087799 2.309379 20 (B2)--O -2.069814 2.317760 21 (B1)--O -2.034291 2.317807 22 (A1)--O -1.039074 2.843719 23 (A1)--O -0.633463 2.973280 24 (B2)--O -0.621615 3.127855 25 (A1)--O -0.610308 3.076083 26 (A1)--O -0.488450 2.272491 27 (A1)--O -0.399224 2.233398 28 (B2)--O -0.363200 1.902197 29 (B1)--O -0.361332 1.919543 30 (A1)--O -0.265853 2.112105 31 (B2)--O -0.244949 2.128314 32 (B1)--O -0.206091 2.179832 33 (A2)--O -0.205609 2.083972 34 (A1)--O -0.196166 2.106774 35 (B2)--O -0.181240 2.171144 36 (B1)--O -0.155894 2.110475 37 (A1)--O -0.147003 1.973206 38 (A1)--O -0.141780 2.326263 39 (B2)--O -0.126556 2.446071 40 (B1)--O -0.119938 2.330059 41 (B2)--O -0.116442 2.386535 42 (A2)--O -0.113073 2.517864 43 (A1)--V 0.041930 2.853217 44 (B1)--V 0.076486 1.923605 45 (B2)--V 0.090945 2.192787 46 (B1)--V 0.157079 0.495949 47 (A1)--V 0.158971 0.566226 48 (B2)--V 0.168912 0.384989 49 (A1)--V 0.204328 1.733519 50 (B1)--V 0.265003 0.838647 51 (A1)--V 0.294591 0.925488 52 (B2)--V 0.394040 1.363380 53 (A1)--V 0.420240 1.507803 54 (A1)--V 0.500641 2.110894 55 (A2)--V 0.512185 1.607942 56 (B1)--V 0.547199 1.652399 57 (B2)--V 0.560050 1.617813 58 (B2)--V 0.575621 2.634938 59 (A1)--V 0.577146 2.223621 60 (B2)--V 0.620258 2.750862 61 (A2)--V 0.638131 2.596685 62 (A1)--V 0.653626 2.661034 63 (B1)--V 0.665270 2.785907 64 (B1)--V 0.672097 2.655267 65 (A1)--V 0.675941 2.603827 66 (A1)--V 0.688226 2.487677 67 (B2)--V 0.697594 2.628989 68 (B1)--V 0.723953 2.032526 69 (A1)--V 0.765275 2.532902 70 (B2)--V 0.779781 2.599224 71 (A1)--V 0.808216 3.272776 72 (B2)--V 0.841505 2.814778 73 (A1)--V 0.924163 3.248003 74 (A1)--V 0.974025 2.976459 75 (B2)--V 1.035874 2.822470 76 (B1)--V 1.043489 2.738927 77 (A2)--V 1.050150 2.625029 78 (B1)--V 1.055656 2.657356 79 (A1)--V 1.064868 2.713356 80 (A2)--V 1.066772 2.626953 81 (B2)--V 1.069562 2.712971 82 (A1)--V 1.069936 2.597557 83 (B1)--V 1.090312 3.004665 84 (A1)--V 1.113548 2.707544 85 (A1)--V 1.123076 2.672883 86 (A2)--V 1.159147 2.666776 87 (B2)--V 1.160930 3.070418 88 (B1)--V 1.190136 2.772536 89 (B2)--V 1.224124 2.862599 90 (A1)--V 1.272889 2.985741 91 (B2)--V 1.295531 2.829161 92 (A1)--V 1.451817 2.912438 93 (A2)--V 1.592483 2.617365 94 (A1)--V 1.610621 2.732101 95 (B1)--V 1.645589 2.985164 96 (B2)--V 1.679934 3.036535 97 (A1)--V 1.758096 3.544157 98 (A2)--V 2.041427 3.071886 99 (A1)--V 2.051279 3.097204 100 (A1)--V 2.499103 4.956640 101 (B1)--V 2.667757 3.879274 102 (B2)--V 2.675950 3.882085 103 (A1)--V 3.059208 5.272296 104 (A1)--V 6.968158 2.900356 Total kinetic energy from orbitals= 1.528297975159D+03 1|1| IMPERIAL COLLEGE-CHWS-145|FOpt|RB3LYP|Gen|C1Cl3O1Pt1(1-)|MH5015|0 3-May-2018|0||# opt freq b3lyp/gen geom=connectivity gfinput integral= grid=ultrafine pop=full pseudo=read||PtCl3(CO)-1 optimisation||-1,1|Pt ,0.5144879177,0.23219814,0.|Cl,0.4775178031,2.638904563,0.|Cl,2.888259 586,0.23219814,0.|Cl,0.4775178031,-2.174508283,0.|O,-2.490501289,0.232 19814,0.|C,-1.3390775209,0.23219814,0.||Version=EM64W-G09RevD.01|State =1-A1|HF=-1613.2973689|RMSD=4.584e-009|RMSF=1.757e-005|Dipole=-1.55662 84,0.,0.|Quadrupole=-1.0928442,-6.8209251,7.9137693,0.,0.,0.|PG=C02V [ C2(Cl1Pt1C1O1),SGV(Cl2)]||@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 7 minutes 19.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 16:04:23 2018. 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=-5,75=-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=3,18=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: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3CO.chk" ------------------------ PtCl3(CO)-1 optimisation ------------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. Pt,0,0.5144879177,0.23219814,0. Cl,0,0.4775178031,2.638904563,0. Cl,0,2.888259586,0.23219814,0. Cl,0,0.4775178031,-2.174508283,0. O,0,-2.490501289,0.23219814,0. C,0,-1.3390775209,0.23219814,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.407 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.3738 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.407 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.8536 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.1514 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.8801 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 89.1199 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 90.8801 calculate D2E/DX2 analytically ! ! A4 A(4,1,6) 89.1199 calculate D2E/DX2 analytically ! ! A5 L(2,1,4,6,-1) 178.2399 calculate D2E/DX2 analytically ! ! A6 L(3,1,6,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A7 L(1,6,5,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A8 L(2,1,4,6,-2) 180.0 calculate D2E/DX2 analytically ! ! A9 L(3,1,6,4,-2) 180.0 calculate D2E/DX2 analytically ! ! A10 L(1,6,5,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(1,2,6,3) 0.0 calculate D2E/DX2 analytically ! ! D3 D(1,2,6,4) 0.0 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 78 0 0.514488 0.232198 0.000000 2 17 0 0.477518 2.638905 0.000000 3 17 0 2.888260 0.232198 0.000000 4 17 0 0.477518 -2.174508 0.000000 5 8 0 -2.490501 0.232198 0.000000 6 6 0 -1.339078 0.232198 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.406990 0.000000 3 Cl 2.373772 3.406451 0.000000 4 Cl 2.406990 4.813413 3.406451 0.000000 5 O 3.004989 3.821174 5.378761 3.821174 0.000000 6 C 1.853565 3.015337 4.227337 3.015337 1.151424 6 6 C 0.000000 Stoichiometry CCl3OPt(1-) Framework group C2V[C2(ClPtCO),SGV(Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000000 0.000000 -0.027523 2 17 0 0.000000 2.406706 -0.064493 3 17 0 0.000000 0.000000 2.346248 4 17 0 0.000000 -2.406706 -0.064493 5 8 0 0.000000 0.000000 -3.032512 6 6 0 0.000000 0.000000 -1.881089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3212950 1.2475547 0.6416832 Basis read from chk: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\ MH_PtCl3CO.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 0.1614000000D+01 -0.3170893258D+00 0.5167000000D+00 -0.9989300976D+00 0.2651000000D+00 0.1891068720D+01 S 3 1.00 0.000000000000 0.2547000000D+01 -0.1473918279D+01 0.1614000000D+01 0.1911572361D+01 0.5167000000D+00 0.3922319741D+00 S 1 1.00 0.000000000000 0.5800000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2911000000D+01 -0.5247437995D+00 0.1836000000D+01 0.9671883990D+00 0.5982000000D+00 0.5438631994D+00 P 2 1.00 0.000000000000 0.6048000000D+00 -0.1061438262D+00 0.9960000000D-01 0.1038310256D+01 P 1 1.00 0.000000000000 0.2900000000D-01 0.1000000000D+01 D 2 1.00 0.000000000000 0.1243000000D+01 0.5598149886D+00 0.4271000000D+00 0.5511089887D+00 D 1 1.00 0.000000000000 0.1370000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+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 **** There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 104 basis functions, 255 primitive gaussians, 111 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 502.1947042105 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4151 LenC2= 470 LenP2D= 2879. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 104 RedAO= T EigKep= 1.41D-02 NBF= 46 10 20 28 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 46 10 20 28 Defaulting to unpruned grid for atomic number 78. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3CO.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 (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) Virtual (A1) (B1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=18864795. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1613.29736890 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0556 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 104 NOA= 42 NOB= 42 NVA= 62 NVB= 62 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4151 LenC2= 470 LenP2D= 2879. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. 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=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 78. Keep R1 ints in memory in symmetry-blocked form, NReq=18810641. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.45D-14 5.56D-09 XBig12= 1.87D+02 1.08D+01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.45D-14 5.56D-09 XBig12= 5.90D+01 2.51D+00. 18 vectors produced by pass 2 Test12= 1.45D-14 5.56D-09 XBig12= 5.91D+00 4.73D-01. 18 vectors produced by pass 3 Test12= 1.45D-14 5.56D-09 XBig12= 1.40D-01 1.07D-01. 18 vectors produced by pass 4 Test12= 1.45D-14 5.56D-09 XBig12= 5.54D-04 8.15D-03. 18 vectors produced by pass 5 Test12= 1.45D-14 5.56D-09 XBig12= 4.99D-06 5.48D-04. 14 vectors produced by pass 6 Test12= 1.45D-14 5.56D-09 XBig12= 2.28D-08 3.51D-05. 5 vectors produced by pass 7 Test12= 1.45D-14 5.56D-09 XBig12= 7.00D-11 2.14D-06. 2 vectors produced by pass 8 Test12= 1.45D-14 5.56D-09 XBig12= 1.47D-13 7.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 129 with 18 vectors. Isotropic polarizability for W= 0.000000 88.51 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 (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) Virtual (A1) (B1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.34885-101.34883-101.32679 -19.13452 -10.22070 Alpha occ. eigenvalues -- -9.27872 -9.27868 -9.25767 -7.04047 -7.04046 Alpha occ. eigenvalues -- -7.03320 -7.03319 -7.03285 -7.03285 -7.01837 Alpha occ. eigenvalues -- -7.01284 -7.01201 -3.85166 -2.08780 -2.06981 Alpha occ. eigenvalues -- -2.03429 -1.03907 -0.63346 -0.62161 -0.61031 Alpha occ. eigenvalues -- -0.48845 -0.39922 -0.36320 -0.36133 -0.26585 Alpha occ. eigenvalues -- -0.24495 -0.20609 -0.20561 -0.19617 -0.18124 Alpha occ. eigenvalues -- -0.15589 -0.14700 -0.14178 -0.12656 -0.11994 Alpha occ. eigenvalues -- -0.11644 -0.11307 Alpha virt. eigenvalues -- 0.04193 0.07649 0.09095 0.15708 0.15897 Alpha virt. eigenvalues -- 0.16891 0.20433 0.26500 0.29459 0.39404 Alpha virt. eigenvalues -- 0.42024 0.50064 0.51218 0.54720 0.56005 Alpha virt. eigenvalues -- 0.57562 0.57715 0.62026 0.63813 0.65363 Alpha virt. eigenvalues -- 0.66527 0.67210 0.67594 0.68823 0.69759 Alpha virt. eigenvalues -- 0.72395 0.76527 0.77978 0.80822 0.84151 Alpha virt. eigenvalues -- 0.92416 0.97402 1.03587 1.04349 1.05015 Alpha virt. eigenvalues -- 1.05566 1.06487 1.06677 1.06956 1.06994 Alpha virt. eigenvalues -- 1.09031 1.11355 1.12308 1.15915 1.16093 Alpha virt. eigenvalues -- 1.19014 1.22412 1.27289 1.29553 1.45182 Alpha virt. eigenvalues -- 1.59248 1.61062 1.64559 1.67993 1.75810 Alpha virt. eigenvalues -- 2.04143 2.05128 2.49910 2.66776 2.67595 Alpha virt. eigenvalues -- 3.05921 6.96816 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -101.34885-101.34883-101.32679 -19.13452 -10.22070 1 1 Pt 1S 0.00000 0.00022 0.00015 0.00131 0.00122 2 2S 0.00000 0.00025 0.00016 0.00100 0.00117 3 3S 0.00000 -0.00256 -0.00183 -0.00141 0.00708 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00013 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 -0.00001 -0.00012 -0.00058 -0.00138 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.00167 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 -0.00005 -0.00145 -0.00022 -0.01019 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 6PY -0.00056 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 -0.00037 0.00032 0.00064 13 7D 0 0.00000 0.00006 0.00000 0.00048 -0.00037 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00001 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 -0.00004 -0.00006 0.00005 0.00021 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00002 -0.00053 -0.00231 0.00166 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 -0.00004 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00091 0.00031 -0.00044 -0.00081 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cl 1S 0.70461 0.70462 -0.00007 0.00000 0.00000 24 2S 0.00898 0.00897 -0.00001 0.00000 0.00002 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY -0.00005 -0.00004 0.00001 -0.00001 -0.00005 27 2PZ 0.00000 0.00000 -0.00001 0.00003 -0.00003 28 3S -0.00362 -0.00348 -0.00008 0.00009 0.00005 29 3PX 0.00000 0.00000 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0.00006 -0.00003 -0.00017 0.00049 -0.00050 68 4S 0.01818 -0.01678 -0.00188 -0.00175 -0.00265 69 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 4PY 0.00444 -0.00451 -0.00043 0.00494 -0.00837 71 4PZ 0.00003 -0.00003 -0.00032 -0.00021 0.00007 72 5D 0 -0.00007 0.00007 0.00004 0.00027 -0.00004 73 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 5D-1 0.00003 -0.00001 -0.00009 0.00002 -0.00007 75 5D+2 -0.00013 0.00019 0.00003 0.00042 -0.00003 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 O 1S 0.00000 0.00000 0.00002 0.00001 0.00000 78 2S 0.00000 0.00014 0.00020 0.00014 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00016 0.00000 0.00000 0.00000 -0.00009 81 2PZ 0.00000 0.00002 0.00005 -0.00003 0.00000 82 3S 0.00000 0.00020 -0.00138 -0.00100 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.00075 0.00000 0.00000 0.00000 0.00059 85 3PZ 0.00000 0.00018 -0.00092 -0.00026 0.00000 86 4D 0 0.00000 0.00001 -0.00013 -0.00004 0.00000 87 4D+1 0.00000 0.00000 0.00000 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3S -0.04075 0.29615 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.06654 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.05630 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.08340 100 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 101 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 102 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 103 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 104 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.60374 97 3PX 0.00000 0.05142 98 3PY 0.00000 0.00000 0.04091 99 3PZ 0.00000 0.00000 0.00000 0.10379 100 4D 0 0.00000 0.00000 0.00000 0.00000 0.00332 101 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 102 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 103 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 104 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 101 4D+1 0.00417 102 4D-1 0.00000 0.00374 103 4D+2 0.00000 0.00000 0.00009 104 4D-2 0.00000 0.00000 0.00000 0.00008 Gross orbital populations: 1 1 1 Pt 1S 0.28676 2 2S 2.01526 3 3S 0.37493 4 4PX 1.99676 5 4PY 1.99996 6 4PZ 2.00481 7 5PX 0.09761 8 5PY 0.27595 9 5PZ 0.14475 10 6PX 0.04134 11 6PY 0.01661 12 6PZ 0.03650 13 7D 0 1.09356 14 7D+1 1.55667 15 7D-1 1.64965 16 7D+2 1.48488 17 7D-2 1.78546 18 8D 0 0.19494 19 8D+1 0.22726 20 8D-1 0.23374 21 8D+2 0.26158 22 8D-2 0.23068 23 2 Cl 1S 1.99966 24 2S 1.99708 25 2PX 1.99198 26 2PY 1.98905 27 2PZ 1.99206 28 3S 1.40660 29 3PX 1.27050 30 3PY 1.00787 31 3PZ 1.28835 32 4S 0.52652 33 4PX 0.68793 34 4PY 0.44107 35 4PZ 0.68032 36 5D 0 0.00134 37 5D+1 0.00009 38 5D-1 0.00242 39 5D+2 0.00398 40 5D-2 0.00271 41 3 Cl 1S 1.99966 42 2S 1.99705 43 2PX 1.99171 44 2PY 1.99198 45 2PZ 1.98947 46 3S 1.40503 47 3PX 1.24541 48 3PY 1.28141 49 3PZ 1.06104 50 4S 0.51436 51 4PX 0.67995 52 4PY 0.67115 53 4PZ 0.46646 54 5D 0 0.00508 55 5D+1 0.00231 56 5D-1 0.00240 57 5D+2 0.00014 58 5D-2 0.00010 59 4 Cl 1S 1.99966 60 2S 1.99708 61 2PX 1.99198 62 2PY 1.98905 63 2PZ 1.99206 64 3S 1.40660 65 3PX 1.27050 66 3PY 1.00787 67 3PZ 1.28835 68 4S 0.52652 69 4PX 0.68793 70 4PY 0.44107 71 4PZ 0.68032 72 5D 0 0.00134 73 5D+1 0.00009 74 5D-1 0.00242 75 5D+2 0.00398 76 5D-2 0.00271 77 5 O 1S 1.99740 78 2S 0.94025 79 2PX 0.94147 80 2PY 0.92906 81 2PZ 0.99029 82 3S 0.91321 83 3PX 0.56227 84 3PY 0.55686 85 3PZ 0.38650 86 4D 0 0.00888 87 4D+1 0.01164 88 4D-1 0.01174 89 4D+2 0.00001 90 4D-2 0.00000 91 6 C 1S 1.99780 92 2S 0.76006 93 2PX 0.47189 94 2PY 0.44905 95 2PZ 0.83226 96 3S 0.68861 97 3PX 0.22034 98 3PY 0.18641 99 3PZ 0.16786 100 4D 0 0.02323 101 4D+1 0.03026 102 4D-1 0.02826 103 4D+2 0.00051 104 4D-2 0.00045 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Pt 17.246655 0.190451 0.271515 0.190451 -0.001498 0.112111 2 Cl 0.190451 17.128984 -0.015052 -0.003180 0.000436 -0.012117 3 Cl 0.271515 -0.015052 17.069027 -0.015052 0.000037 -0.005756 4 Cl 0.190451 -0.003180 -0.015052 17.128984 0.000436 -0.012117 5 O -0.001498 0.000436 0.000037 0.000436 7.647014 0.603147 6 C 0.112111 -0.012117 -0.005756 -0.012117 0.603147 5.171713 Mulliken charges: 1 1 Pt -0.009685 2 Cl -0.289522 3 Cl -0.304718 4 Cl -0.289522 5 O -0.249571 6 C 0.143019 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Pt -0.009685 2 Cl -0.289522 3 Cl -0.304718 4 Cl -0.289522 5 O -0.249571 6 C 0.143019 APT charges: 1 1 Pt 0.303654 2 Cl -0.533124 3 Cl -0.517815 4 Cl -0.533124 5 O -0.764316 6 C 1.044726 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Pt 0.303654 2 Cl -0.533124 3 Cl -0.517815 4 Cl -0.533124 5 O -0.764316 6 C 1.044726 Electronic spatial extent (au): = 1570.9341 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.9566 Tot= 3.9566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.5055 YY= -96.3241 ZZ= -88.6197 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6443 YY= -9.1744 ZZ= -1.4699 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -21.0403 XYY= 0.0000 XXY= 0.0000 XXZ= -5.5048 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.0507 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.9139 YYYY= -1118.2882 ZZZZ= -1032.5657 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -192.3603 XXZZ= -170.1751 YYZZ= -331.0162 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.021947042105D+02 E-N=-4.813411072726D+03 KE= 1.528297975389D+03 Symmetry A1 KE= 9.002955524362D+02 Symmetry A2 KE= 5.030775572775D+01 Symmetry B1 KE= 1.039160965578D+02 Symmetry B2 KE= 4.737785706672D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.348846 137.061534 2 (A1)--O -101.348833 137.063361 3 (A1)--O -101.326786 137.062186 4 (A1)--O -19.134516 29.118809 5 (A1)--O -10.220695 15.961335 6 (B2)--O -9.278722 21.709583 7 (A1)--O -9.278679 21.714956 8 (A1)--O -9.257670 21.711192 9 (A1)--O -7.040468 20.537356 10 (B2)--O -7.040458 20.538293 11 (B1)--O -7.033201 20.550465 12 (A2)--O -7.033190 20.552041 13 (A1)--O -7.032853 20.549731 14 (B2)--O -7.032848 20.550509 15 (A1)--O -7.018366 20.536657 16 (B1)--O -7.012841 20.549867 17 (B2)--O -7.012008 20.549488 18 (A1)--O -3.851655 1.665497 19 (A1)--O -2.087799 2.309379 20 (B2)--O -2.069814 2.317760 21 (B1)--O -2.034291 2.317807 22 (A1)--O -1.039074 2.843719 23 (A1)--O -0.633463 2.973281 24 (B2)--O -0.621615 3.127855 25 (A1)--O -0.610308 3.076083 26 (A1)--O -0.488450 2.272491 27 (A1)--O -0.399224 2.233398 28 (B2)--O -0.363200 1.902197 29 (B1)--O -0.361332 1.919543 30 (A1)--O -0.265853 2.112105 31 (B2)--O -0.244949 2.128314 32 (B1)--O -0.206091 2.179832 33 (A2)--O -0.205609 2.083972 34 (A1)--O -0.196166 2.106774 35 (B2)--O -0.181240 2.171144 36 (B1)--O -0.155894 2.110475 37 (A1)--O -0.147003 1.973206 38 (A1)--O -0.141780 2.326263 39 (B2)--O -0.126556 2.446071 40 (B1)--O -0.119938 2.330059 41 (B2)--O -0.116442 2.386535 42 (A2)--O -0.113073 2.517864 43 (A1)--V 0.041930 2.853217 44 (B1)--V 0.076486 1.923605 45 (B2)--V 0.090945 2.192787 46 (B1)--V 0.157079 0.495949 47 (A1)--V 0.158971 0.566226 48 (B2)--V 0.168912 0.384989 49 (A1)--V 0.204328 1.733519 50 (B1)--V 0.265003 0.838647 51 (A1)--V 0.294591 0.925488 52 (B2)--V 0.394040 1.363380 53 (A1)--V 0.420240 1.507803 54 (A1)--V 0.500641 2.110894 55 (A2)--V 0.512185 1.607942 56 (B1)--V 0.547199 1.652399 57 (B2)--V 0.560050 1.617814 58 (B2)--V 0.575621 2.634938 59 (A1)--V 0.577146 2.223621 60 (B2)--V 0.620258 2.750862 61 (A2)--V 0.638131 2.596685 62 (A1)--V 0.653626 2.661034 63 (B1)--V 0.665270 2.785907 64 (B1)--V 0.672097 2.655266 65 (A1)--V 0.675941 2.603827 66 (A1)--V 0.688226 2.487677 67 (B2)--V 0.697594 2.628989 68 (B1)--V 0.723953 2.032526 69 (A1)--V 0.765275 2.532902 70 (B2)--V 0.779781 2.599224 71 (A1)--V 0.808216 3.272776 72 (B2)--V 0.841505 2.814778 73 (A1)--V 0.924163 3.248003 74 (A1)--V 0.974025 2.976459 75 (B2)--V 1.035874 2.822470 76 (B1)--V 1.043489 2.738927 77 (A2)--V 1.050150 2.625029 78 (B1)--V 1.055656 2.657356 79 (A1)--V 1.064868 2.713356 80 (A2)--V 1.066772 2.626953 81 (B2)--V 1.069562 2.712971 82 (A1)--V 1.069936 2.597557 83 (B1)--V 1.090312 3.004665 84 (A1)--V 1.113548 2.707544 85 (A1)--V 1.123076 2.672883 86 (A2)--V 1.159147 2.666776 87 (B2)--V 1.160930 3.070418 88 (B1)--V 1.190136 2.772536 89 (B2)--V 1.224124 2.862599 90 (A1)--V 1.272889 2.985741 91 (B2)--V 1.295531 2.829161 92 (A1)--V 1.451817 2.912438 93 (A2)--V 1.592483 2.617365 94 (A1)--V 1.610621 2.732101 95 (B1)--V 1.645589 2.985164 96 (B2)--V 1.679934 3.036535 97 (A1)--V 1.758096 3.544157 98 (A2)--V 2.041427 3.071886 99 (A1)--V 2.051279 3.097204 100 (A1)--V 2.499103 4.956640 101 (B1)--V 2.667757 3.879274 102 (B2)--V 2.675950 3.882085 103 (A1)--V 3.059208 5.272296 104 (A1)--V 6.968158 2.900356 Total kinetic energy from orbitals= 1.528297975389D+03 Exact polarizability: 47.419 0.000 112.872 0.000 0.000 105.241 Approx polarizability: 72.539 0.000 192.701 0.000 0.000 194.774 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 496 NPrTT= 4151 LenC2= 470 LenP2D= 2879. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Full mass-weighted force constant matrix: Low frequencies --- -0.0041 -0.0036 -0.0014 3.1187 3.9560 5.9442 Low frequencies --- 72.7598 92.4198 111.4315 Diagonal vibrational polarizability: 11.2096914 21.9688663 13.2884460 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 B1 B2 B1 Frequencies -- 72.7597 92.4198 111.4313 Red. masses -- 24.5654 19.5278 42.2617 Frc consts -- 0.0766 0.0983 0.3092 IR Inten -- 0.0456 0.0120 4.5095 Atom AN X Y Z X Y Z X Y Z 1 78 0.03 0.00 0.00 0.00 0.09 0.00 0.28 0.00 0.00 2 17 0.35 0.00 0.00 0.00 0.06 0.24 -0.51 0.00 0.00 3 17 -0.46 0.00 0.00 0.00 -0.10 0.00 -0.32 0.00 0.00 4 17 0.35 0.00 0.00 0.00 0.06 -0.24 -0.51 0.00 0.00 5 8 -0.69 0.00 0.00 0.00 -0.88 0.00 -0.54 0.00 0.00 6 6 -0.25 0.00 0.00 0.00 -0.28 0.00 0.03 0.00 0.00 4 5 6 A1 B2 A1 Frequencies -- 128.5984 142.8906 286.0080 Red. masses -- 38.3760 36.0730 35.5913 Frc consts -- 0.3739 0.4339 1.7153 IR Inten -- 0.4938 0.0603 9.4985 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.00 0.17 0.00 -0.10 0.00 0.00 0.00 0.07 2 17 0.00 0.03 -0.66 0.00 -0.15 0.37 0.00 0.63 0.02 3 17 0.00 0.00 0.19 0.00 0.80 0.00 0.00 0.00 -0.44 4 17 0.00 -0.03 -0.66 0.00 -0.15 -0.37 0.00 -0.63 0.02 5 8 0.00 0.00 0.19 0.00 0.12 0.00 0.00 0.00 0.04 6 6 0.00 0.00 0.18 0.00 -0.07 0.00 0.00 0.00 0.04 7 8 9 B2 A1 B1 Frequencies -- 308.9896 312.2109 498.8178 Red. masses -- 44.7386 38.1973 12.8620 Frc consts -- 2.5166 2.1937 1.8856 IR Inten -- 67.5742 20.2736 11.1354 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.25 0.00 0.00 0.00 -0.15 0.04 0.00 0.00 2 17 0.00 -0.68 -0.04 0.00 0.34 0.02 -0.01 0.00 0.00 3 17 0.00 -0.06 0.00 0.00 0.00 0.86 -0.06 0.00 0.00 4 17 0.00 -0.68 0.04 0.00 -0.34 0.02 -0.01 0.00 0.00 5 8 0.00 0.07 0.00 0.00 0.00 -0.09 0.34 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 -0.08 -0.94 0.00 0.00 10 11 12 A1 B2 A1 Frequencies -- 508.5445 536.1193 2134.5861 Red. masses -- 15.9012 12.6123 13.2890 Frc consts -- 2.4229 2.1358 35.6755 IR Inten -- 0.7297 29.9545 624.2462 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.00 0.10 0.00 0.03 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.00 3 17 0.00 0.00 0.04 0.00 -0.04 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 0.00 5 8 0.00 0.00 -0.74 0.00 0.30 0.00 0.00 0.00 0.57 6 6 0.00 0.00 -0.67 0.00 -0.95 0.00 0.00 0.00 -0.82 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 78 and mass 194.96480 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Molecular mass: 327.86627 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1365.888141446.622952812.51110 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06341 0.05987 0.03080 Rotational constants (GHZ): 1.32130 1.24755 0.64168 Zero-point vibrational energy 30704.4 (Joules/Mol) 7.33853 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.68 132.97 160.32 185.02 205.59 (Kelvin) 411.50 444.57 449.20 717.69 731.68 771.36 3071.19 Zero-point correction= 0.011695 (Hartree/Particle) Thermal correction to Energy= 0.020009 Thermal correction to Enthalpy= 0.020953 Thermal correction to Gibbs Free Energy= -0.024055 Sum of electronic and zero-point Energies= -1613.285674 Sum of electronic and thermal Energies= -1613.277360 Sum of electronic and thermal Enthalpies= -1613.276416 Sum of electronic and thermal Free Energies= -1613.321424 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.556 24.326 94.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.258 Rotational 0.889 2.981 28.720 Vibrational 10.778 18.364 22.749 Vibration 1 0.599 1.967 4.077 Vibration 2 0.602 1.955 3.608 Vibration 3 0.607 1.940 3.244 Vibration 4 0.611 1.925 2.967 Vibration 5 0.616 1.910 2.765 Vibration 6 0.684 1.700 1.497 Vibration 7 0.698 1.657 1.368 Vibration 8 0.701 1.650 1.351 Vibration 9 0.854 1.253 0.661 Vibration 10 0.864 1.231 0.637 Vibration 11 0.891 1.170 0.574 Q Log10(Q) Ln(Q) Total Bot 0.116037D+12 11.064598 25.477179 Total V=0 0.277825D+17 16.443771 37.863182 Vib (Bot) 0.117855D-02 -2.928651 -6.743468 Vib (Bot) 1 0.283349D+01 0.452322 1.041511 Vib (Bot) 2 0.222374D+01 0.347084 0.799189 Vib (Bot) 3 0.183745D+01 0.264215 0.608377 Vib (Bot) 4 0.158584D+01 0.200260 0.461115 Vib (Bot) 5 0.142190D+01 0.152868 0.351992 Vib (Bot) 6 0.670077D+00 -0.173875 -0.400363 Vib (Bot) 7 0.612330D+00 -0.213014 -0.490484 Vib (Bot) 8 0.604879D+00 -0.218332 -0.502727 Vib (Bot) 9 0.329831D+00 -0.481709 -1.109175 Vib (Bot) 10 0.320724D+00 -0.493868 -1.137173 Vib (Bot) 11 0.296605D+00 -0.527821 -1.215353 Vib (V=0) 0.282177D+03 2.450522 5.642536 Vib (V=0) 1 0.337727D+01 0.528566 1.217068 Vib (V=0) 2 0.277926D+01 0.443929 1.022183 Vib (V=0) 3 0.240426D+01 0.380982 0.877243 Vib (V=0) 4 0.216280D+01 0.335016 0.771402 Vib (V=0) 5 0.200725D+01 0.302601 0.696764 Vib (V=0) 6 0.133606D+01 0.125827 0.289728 Vib (V=0) 7 0.129054D+01 0.110770 0.255058 Vib (V=0) 8 0.128478D+01 0.108828 0.250587 Vib (V=0) 9 0.109899D+01 0.040994 0.094391 Vib (V=0) 10 0.109402D+01 0.039027 0.089862 Vib (V=0) 11 0.108136D+01 0.033969 0.078216 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.233346D+09 8.368000 19.268033 Rotational 0.421938D+06 5.625249 12.952614 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 0.000048191 0.000000000 0.000000000 2 17 -0.000015128 -0.000016492 0.000000000 3 17 0.000027038 0.000000000 0.000000000 4 17 -0.000015128 0.000016492 0.000000000 5 8 -0.000038188 0.000000000 0.000000000 6 6 -0.000006786 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048191 RMS 0.000017574 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044974 RMS 0.000019982 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.10363 R2 0.00508 0.10856 R3 0.00870 0.00508 0.10363 R4 0.00136 0.02383 0.00136 0.25076 R5 -0.00041 0.00595 -0.00041 0.04951 1.15480 A1 -0.00540 0.00170 -0.00051 -0.00061 0.00353 A2 0.01331 -0.00170 -0.00739 0.00061 -0.00353 A3 -0.00051 0.00170 -0.00540 -0.00061 0.00353 A4 -0.00739 -0.00170 0.01331 0.00061 -0.00353 A5 0.00592 -0.00339 0.00592 0.00122 -0.00707 A6 -0.00791 0.00000 0.00791 0.00000 0.00000 A7 -0.00428 0.00000 0.00428 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.05966 A2 -0.02674 0.04694 A3 -0.03696 0.00403 0.05966 A4 0.00403 -0.02423 -0.02674 0.04694 A5 -0.02271 0.02271 -0.02271 0.02271 0.04541 A6 -0.03292 -0.02020 0.03292 0.02020 0.00000 A7 -0.00474 -0.01957 0.00474 0.01957 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A9 A10 A6 0.05312 A7 0.02431 0.11314 A8 0.00000 0.00000 0.01369 A9 0.00000 0.00000 -0.00394 0.05718 A10 0.00000 0.00000 -0.00056 0.02750 0.06972 D1 0.00000 0.00000 -0.01382 0.00570 0.00140 D2 0.00000 0.00000 0.00277 -0.04022 -0.01934 D3 0.00000 0.00000 0.01137 -0.00327 -0.00046 D1 D2 D3 D1 0.01399 D2 -0.00401 0.02829 D3 -0.01147 0.00230 0.00943 ITU= 0 Eigenvalues --- 0.03393 0.04536 0.05765 0.08297 0.09262 Eigenvalues --- 0.10583 0.11302 0.11884 0.12968 0.14902 Eigenvalues --- 0.25198 1.15765 Angle between quadratic step and forces= 32.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023043 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.66D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54855 -0.00002 0.00000 -0.00012 -0.00012 4.54844 R2 4.48578 0.00003 0.00000 0.00020 0.00020 4.48598 R3 4.54855 -0.00002 0.00000 -0.00012 -0.00012 4.54844 R4 3.50273 0.00004 0.00000 0.00016 0.00016 3.50289 R5 2.17588 0.00004 0.00000 0.00002 0.00002 2.17590 A1 1.58616 0.00002 0.00000 0.00018 0.00018 1.58634 A2 1.55544 -0.00002 0.00000 -0.00018 -0.00018 1.55525 A3 1.58616 0.00002 0.00000 0.00018 0.00018 1.58634 A4 1.55544 -0.00002 0.00000 -0.00018 -0.00018 1.55525 A5 3.11087 -0.00003 0.00000 -0.00036 -0.00036 3.11051 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000525 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-2.133115D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.407 -DE/DX = 0.0 ! ! R2 R(1,3) 2.3738 -DE/DX = 0.0 ! ! R3 R(1,4) 2.407 -DE/DX = 0.0 ! ! R4 R(1,6) 1.8536 -DE/DX = 0.0 ! ! R5 R(5,6) 1.1514 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.8801 -DE/DX = 0.0 ! ! A2 A(2,1,6) 89.1199 -DE/DX = 0.0 ! ! A3 A(3,1,4) 90.8801 -DE/DX = 0.0 ! ! A4 A(4,1,6) 89.1199 -DE/DX = 0.0 ! ! A5 L(2,1,4,6,-1) 178.2399 -DE/DX = 0.0 ! ! A6 L(3,1,6,4,-1) 180.0 -DE/DX = 0.0 ! ! A7 L(1,6,5,2,-1) 180.0 -DE/DX = 0.0 ! ! A8 L(2,1,4,6,-2) 180.0 -DE/DX = 0.0 ! ! A9 L(3,1,6,4,-2) 180.0 -DE/DX = 0.0 ! ! A10 L(1,6,5,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,2,6,3) 0.0 -DE/DX = 0.0 ! ! D3 D(1,2,6,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-145|Freq|RB3LYP|Gen|C1Cl3O1Pt1(1-)|MH5015|0 3-May-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/C hkBas Freq||PtCl3(CO)-1 optimisation||-1,1|Pt,0.5144879177,0.23219814, 0.|Cl,0.4775178031,2.638904563,0.|Cl,2.888259586,0.23219814,0.|Cl,0.47 75178031,-2.174508283,0.|O,-2.490501289,0.23219814,0.|C,-1.3390775209, 0.23219814,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-1613.2973689|RM SD=2.175e-009|RMSF=1.757e-005|ZeroPoint=0.0116947|Thermal=0.0200087|Di pole=-1.5566274,0.,0.|DipoleDeriv=0.1355868,0.,0.,0.,1.0336295,0.,0.,0 .,-0.2582549,-0.1983872,0.021248,0.,0.090454,-1.1023651,0.,0.,0.,-0.29 86206,-1.0570829,0.,0.,0.,-0.1772361,0.,0.,0.,-0.3191275,-0.1983872,-0 .021248,0.,-0.090454,-1.1023651,0.,0.,0.,-0.2986206,-1.9076435,0.,0.,0 .,-0.2047606,0.,0.,0.,-0.180543,2.2259139,0.,0.,0.,0.5530975,0.,0.,0., 0.3551665|Polar=105.240786,0.0000001,112.8719695,0.,0.,47.4188916|PG=C 02V [C2(Cl1Pt1C1O1),SGV(Cl2)]|NImag=0||0.33816456,0.,0.22755999,0.,0., 0.08487512,-0.01533998,-0.00484463,0.,0.01418603,-0.00742749,-0.085030 11,0.,0.00404855,0.10377048,0.,0.,-0.01183068,0.,0.,0.00484682,-0.0815 8918,0.,0.,-0.00156972,0.00505796,0.,0.10855796,0.,-0.02600052,0.,0.00 687169,-0.00057958,0.,0.,0.01878536,0.,0.,-0.01972675,0.,0.,0.00096813 ,0.,0.,0.00639941,-0.01533997,0.00484463,0.,0.00323994,-0.00030640,0., -0.00156972,-0.00687169,0.,0.01418603,0.00742749,-0.08503011,0.,0.0003 0640,-0.00869103,0.,-0.00505796,-0.00057958,0.,-0.00404855,0.10377048, 0.,0.,-0.01183068,0.,0.,0.00480007,0.,0.,0.00096813,0.,0.,0.00484682,- 0.04975679,0.,0.,0.00310067,0.00045695,0.,-0.00595260,0.,0.,0.00310067 ,-0.00045696,0.,1.15479987,0.,0.02263587,0.,0.00146992,0.00199992,0.,0 .,-0.00346222,0.,-0.00146992,0.00199992,0.,0.,0.02387674,0.,0.,0.02700 942,0.,0.,-0.00029961,0.,0.,-0.00529149,0.,0.,-0.00029961,0.,0.,0.0230 8931,-0.17613864,0.,0.,-0.00361694,-0.00182957,0.,-0.01787674,0.,0.,-0 .00361693,0.00182957,0.,-1.10529182,0.,0.,1.30654107,0.,-0.05413512,0. ,-0.00785192,-0.01146968,0.,0.,0.01183653,0.,0.00785192,-0.01146968,0. ,0.,-0.04705024,0.,0.,0.11228820,0.,0.,-0.06849643,0.,0.,0.00151526,0. ,0.,0.01668257,0.,0.,0.00151526,0.,0.,-0.04420803,0.,0.,0.09299137||-0 .00004819,0.,0.,0.00001513,0.00001649,0.,-0.00002704,0.,0.,0.00001513, -0.00001649,0.,0.00003819,0.,0.,0.00000679,0.,0.|||@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 16:05:09 2018.