Entering Gaussian System, Link 0=/usr/software/gaussian16/g16.revA03_sse4_2/g16/g16 Initial command: /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe "/scr/kathy/72732/Gau-57293.inp" -scrdir="/scr/kathy/72732/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 57294. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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. 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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 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 30-Aug-2020 ****************************************** %nproc=1 Will use up to 1 processors via shared memory. %mem=7GB %chk=co.chk ------------------------------------------------------ # opt freq b3lyp/lanl2dz pop=regular geom=connectivity ------------------------------------------------------ 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.16842 0.32632 0. O 0.15158 0.32632 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.32 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168421 0.326316 0.000000 2 8 0 0.151579 0.326316 0.000000 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.754286 2 8 0 0.000000 0.000000 0.565714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.3043778 42.3043778 Standard basis: LANL2DZ (5D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 18 basis functions, 50 primitive gaussians, 18 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 19.2428076698 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 55 NPrTT= 521 LenC2= 56 LenP2D= 478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 18 RedAO= T EigKep= 4.31D-02 NBF= 10 0 4 4 NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 10 0 4 4 ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=877667. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -113.246064227 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.26670 -10.38219 -1.10277 -0.58162 -0.43326 Alpha occ. eigenvalues -- -0.43326 -0.38973 Alpha virt. eigenvalues -- -0.10580 -0.10580 0.14652 0.28416 0.28416 Alpha virt. eigenvalues -- 0.39119 0.49781 0.64625 0.66729 0.66729 Alpha virt. eigenvalues -- 1.54854 Molecular Orbital Coefficients: 3 4 5 6 7 O O O O O Eigenvalues -- -1.10277 -0.58162 -0.43326 -0.43326 -0.38973 1 1 C 1S -0.09882 0.16775 0.00000 0.00000 -0.13078 2 2S 0.21596 -0.42221 0.00000 0.00000 0.26502 3 3S 0.07169 -0.27858 0.00000 0.00000 0.51788 4 4PX 0.00000 0.00000 0.36696 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.36696 0.00000 6 4PZ 0.19803 -0.09888 0.00000 0.00000 -0.49648 7 5PX 0.00000 0.00000 0.08392 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.08392 0.00000 9 5PZ -0.02577 0.04370 0.00000 0.00000 -0.03330 10 2 O 1S -0.21565 -0.12600 0.00000 0.00000 -0.00911 11 2S 0.47552 0.28409 0.00000 0.00000 0.01228 12 3S 0.37392 0.37386 0.00000 0.00000 0.02441 13 4PX 0.00000 0.00000 0.64055 0.00000 0.00000 14 4PY 0.00000 0.00000 0.00000 0.64055 0.00000 15 4PZ -0.19170 0.42840 0.00000 0.00000 0.43729 16 5PX 0.00000 0.00000 0.27658 0.00000 0.00000 17 5PY 0.00000 0.00000 0.00000 0.27658 0.00000 18 5PZ -0.00868 0.12491 0.00000 0.00000 0.15720 8 9 10 11 12 V V V V V Eigenvalues -- -0.10580 -0.10580 0.14652 0.28416 0.28416 1 1 C 1S 0.00000 0.00000 -0.06304 0.00000 0.00000 2 2S 0.00000 0.00000 0.08461 0.00000 0.00000 3 3S 0.00000 0.00000 0.98336 0.00000 0.00000 4 4PX 0.70691 0.00000 0.00000 -0.88087 0.00000 5 4PY 0.00000 0.70691 0.00000 0.00000 -0.88087 6 4PZ 0.00000 0.00000 0.32696 0.00000 0.00000 7 5PX 0.39689 0.00000 0.00000 1.20548 0.00000 8 5PY 0.00000 0.39689 0.00000 0.00000 1.20548 9 5PZ 0.00000 0.00000 1.27276 0.00000 0.00000 10 2 O 1S 0.00000 0.00000 0.10077 0.00000 0.00000 11 2S 0.00000 0.00000 -0.18532 0.00000 0.00000 12 3S 0.00000 0.00000 -1.16049 0.00000 0.00000 13 4PX -0.45348 0.00000 0.00000 -0.05718 0.00000 14 4PY 0.00000 -0.45348 0.00000 0.00000 -0.05718 15 4PZ 0.00000 0.00000 0.27639 0.00000 0.00000 16 5PX -0.31196 0.00000 0.00000 -0.12879 0.00000 17 5PY 0.00000 -0.31196 0.00000 0.00000 -0.12879 18 5PZ 0.00000 0.00000 0.48810 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.10142 2 2S -0.23046 0.59055 3 3S -0.24848 0.54064 0.70190 4 4PX 0.00000 0.00000 0.00000 0.26932 5 4PY 0.00000 0.00000 0.00000 0.00000 0.26932 6 4PZ 0.06356 -0.09406 -0.43076 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.06159 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.06159 9 5PZ 0.02703 -0.06570 -0.06253 0.00000 0.00000 10 2 O 1S 0.00275 0.00841 0.03349 0.00000 0.00000 11 2S -0.00120 -0.02799 -0.07736 0.00000 0.00000 12 3S 0.04269 -0.14129 -0.12941 0.00000 0.00000 13 4PX 0.00000 0.00000 0.00000 0.47012 0.00000 14 4PY 0.00000 0.00000 0.00000 0.00000 0.47012 15 4PZ 0.06788 -0.21276 0.18674 0.00000 0.00000 16 5PX 0.00000 0.00000 0.00000 0.20299 0.00000 17 5PY 0.00000 0.00000 0.00000 0.00000 0.20299 18 5PZ 0.00594 -0.02587 0.09198 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.59100 7 5PX 0.00000 0.01408 8 5PY 0.00000 0.00000 0.01408 9 5PZ 0.01421 0.00000 0.00000 0.00737 10 2 O 1S -0.05108 0.00000 0.00000 0.00279 2.12044 11 2S 0.11997 0.00000 0.00000 -0.00048 -0.26455 12 3S 0.04992 0.00000 0.00000 0.01178 -0.26412 13 4PX 0.00000 0.10751 0.00000 0.00000 0.00000 14 4PY 0.00000 0.00000 0.10751 0.00000 0.00000 15 4PZ -0.59486 0.00000 0.00000 0.01820 -0.03614 16 5PX 0.00000 0.04642 0.00000 0.00000 0.00000 17 5PY 0.00000 0.00000 0.04642 0.00000 0.00000 18 5PZ -0.18423 0.00000 0.00000 0.00090 -0.02752 11 12 13 14 15 11 2S 0.61402 12 3S 0.56857 0.56039 13 4PX 0.00000 0.00000 0.82062 14 4PY 0.00000 0.00000 0.00000 0.82062 15 4PZ 0.07181 0.19832 0.00000 0.00000 0.82299 16 5PX 0.00000 0.00000 0.35433 0.00000 0.00000 17 5PY 0.00000 0.00000 0.00000 0.35433 0.00000 18 5PZ 0.06659 0.09456 0.00000 0.00000 0.24783 16 17 18 16 5PX 0.15300 17 5PY 0.00000 0.15300 18 5PZ 0.00000 0.00000 0.08079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.10142 2 2S -0.05780 0.59055 3 3S -0.04477 0.43090 0.70190 4 4PX 0.00000 0.00000 0.00000 0.26932 5 4PY 0.00000 0.00000 0.00000 0.00000 0.26932 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.03318 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.03318 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.00000 0.00013 0.00156 0.00000 0.00000 11 2S -0.00001 -0.00377 -0.02026 0.00000 0.00000 12 3S 0.00224 -0.04458 -0.06487 0.00000 0.00000 13 4PX 0.00000 0.00000 0.00000 0.05163 0.00000 14 4PY 0.00000 0.00000 0.00000 0.00000 0.05163 15 4PZ -0.00166 0.04426 -0.03156 0.00000 0.00000 16 5PX 0.00000 0.00000 0.00000 0.06438 0.00000 17 5PY 0.00000 0.00000 0.00000 0.00000 0.06438 18 5PZ -0.00083 0.01468 -0.04981 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.59100 7 5PX 0.00000 0.01408 8 5PY 0.00000 0.00000 0.01408 9 5PZ 0.00766 0.00000 0.00000 0.00737 10 2 O 1S -0.00247 0.00000 0.00000 0.00022 2.12044 11 2S 0.03344 0.00000 0.00000 -0.00019 -0.07222 12 3S 0.01937 0.00000 0.00000 0.00734 -0.04839 13 4PX 0.00000 0.01711 0.00000 0.00000 0.00000 14 4PY 0.00000 0.00000 0.01711 0.00000 0.00000 15 4PZ 0.16596 0.00000 0.00000 -0.00073 0.00000 16 5PX 0.00000 0.02590 0.00000 0.00000 0.00000 17 5PY 0.00000 0.00000 0.02590 0.00000 0.00000 18 5PZ 0.04571 0.00000 0.00000 0.00004 0.00000 11 12 13 14 15 11 2S 0.61402 12 3S 0.44955 0.56039 13 4PX 0.00000 0.00000 0.82062 14 4PY 0.00000 0.00000 0.00000 0.82062 15 4PZ 0.00000 0.00000 0.00000 0.00000 0.82299 16 5PX 0.00000 0.00000 0.17929 0.00000 0.00000 17 5PY 0.00000 0.00000 0.00000 0.17929 0.00000 18 5PZ 0.00000 0.00000 0.00000 0.00000 0.12540 16 17 18 16 5PX 0.15300 17 5PY 0.00000 0.15300 18 5PZ 0.00000 0.00000 0.08079 Gross orbital populations: 1 1 1 C 1S 1.99859 2 2S 0.97438 3 3S 0.92310 4 4PX 0.41851 5 4PY 0.41851 6 4PZ 0.86067 7 5PX 0.09027 8 5PY 0.09027 9 5PZ 0.02170 10 2 O 1S 1.99928 11 2S 1.00058 12 3S 0.88105 13 4PX 1.06865 14 4PY 1.06865 15 4PZ 1.12467 16 5PX 0.42257 17 5PY 0.42257 18 5PZ 0.21598 Condensed to atoms (all electrons): 1 2 1 C 5.363776 0.432241 2 O 0.432241 7.771742 Mulliken charges: 1 1 C 0.203983 2 O -0.203983 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.203983 2 O -0.203983 Electronic spatial extent (au): = 46.3631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5905 Tot= 0.5905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4109 YY= -10.4109 ZZ= -12.8441 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8110 YY= 0.8110 ZZ= -1.6221 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.1664 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0753 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0753 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.0170 YYYY= -9.0170 ZZZZ= -43.8982 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0057 XXZZ= -8.1396 YYZZ= -8.1396 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.924280766982D+01 E-N=-3.039733999060D+02 KE= 1.121682302954D+02 Symmetry A1 KE= 1.041748416708D+02 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 3.996694312319D+00 Symmetry B2 KE= 3.996694312319D+00 Orbital energies and kinetic energies (alpha): 1 2 3 O -1.102773 2.731109 4 O -0.581618 2.456731 5 O -0.433262 1.998347 6 O -0.433262 1.998347 7 O -0.389734 1.790293 8 V -0.105798 1.829546 9 V -0.105798 1.829546 10 V 0.146516 1.333377 11 V 0.284163 1.261463 12 V 0.284163 1.261463 Total kinetic energy from orbitals= 1.121682302954D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 55 NPrTT= 521 LenC2= 56 LenP2D= 478. LDataN: DoStor=T MaxTD1= 3 Len= 28 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.183217440 -0.000000000 -0.000000000 2 8 -0.183217440 -0.000000000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.183217440 RMS 0.105780638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.183217440 RMS 0.183217440 Search for a local minimum. Step number 1 out of a maximum of 20 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 R1 0.61931 ITU= 0 Eigenvalues --- 0.61931 RFO step: Lambda=-5.01430845D-02 EMin= 6.19313741D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.07368074 Iteration 2 RMS(Cart)= 0.05210015 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.55D-17 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49444 -0.18322 0.00000 -0.27368 -0.27368 2.22076 Item Value Threshold Converged? Maximum Force 0.183217 0.000450 NO RMS Force 0.183217 0.000300 NO Maximum Displacement 0.136840 0.001800 NO RMS Displacement 0.193522 0.001200 NO Predicted change in Energy=-2.694943D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096008 0.326316 0.000000 2 8 0 0.079166 0.326316 0.000000 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.671528 2 8 0 0.000000 0.000000 0.503646 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 53.3738509 53.3738509 Standard basis: LANL2DZ (5D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 18 basis functions, 50 primitive gaussians, 18 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 21.6142441127 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 55 NPrTT= 521 LenC2= 56 LenP2D= 488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 18 RedAO= T EigKep= 3.59D-02 NBF= 10 0 4 4 NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 10 0 4 4 Initial guess from the checkpoint file: "co.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=877667. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -113.277712573 A.U. after 11 cycles NFock= 11 Conv=0.16D-09 -V/T= 2.0062 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 55 NPrTT= 521 LenC2= 56 LenP2D= 488. LDataN: DoStor=T MaxTD1= 3 Len= 28 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017031766 -0.000000000 -0.000000000 2 8 -0.017031766 -0.000000000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017031766 RMS 0.009833295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017031766 RMS 0.017031766 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.16D-02 DEPred=-2.69D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 5.0454D-01 8.2104D-01 Trust test= 1.17D+00 RLast= 2.74D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.60722 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.60722 RFO step: Lambda= 0.00000000D+00 EMin= 6.07224585D-01 Quartic linear search produced a step of 0.06178. Iteration 1 RMS(Cart)= 0.01195587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22076 -0.01703 -0.01691 0.00000 -0.01691 2.20385 Item Value Threshold Converged? Maximum Force 0.017032 0.000450 NO RMS Force 0.017032 0.000300 NO Maximum Displacement 0.008454 0.001800 NO RMS Displacement 0.011956 0.001200 NO Predicted change in Energy=-2.011774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091535 0.326316 0.000000 2 8 0 0.074692 0.326316 0.000000 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.666415 2 8 0 0.000000 0.000000 0.499812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 54.1959718 54.1959718 Standard basis: LANL2DZ (5D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 18 basis functions, 50 primitive gaussians, 18 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 21.7800708093 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 55 NPrTT= 521 LenC2= 56 LenP2D= 488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 18 RedAO= T EigKep= 3.55D-02 NBF= 10 0 4 4 NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 10 0 4 4 Initial guess from the checkpoint file: "co.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=877667. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -113.277853998 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0059 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 55 NPrTT= 521 LenC2= 56 LenP2D= 488. LDataN: DoStor=T MaxTD1= 3 Len= 28 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000490430 -0.000000000 -0.000000000 2 8 0.000490430 -0.000000000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490430 RMS 0.000283150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000490430 RMS 0.000490430 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.41D-04 DEPred=-2.01D-04 R= 7.03D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4853D-01 5.0724D-02 Trust test= 7.03D-01 RLast= 1.69D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.03632 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.03632 RFO step: Lambda= 0.00000000D+00 EMin= 1.03631593D+00 Quartic linear search produced a step of -0.02714. Iteration 1 RMS(Cart)= 0.00032446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20385 0.00049 0.00046 0.00000 0.00046 2.20431 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-1.159391D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091656 0.326316 0.000000 2 8 0 0.074814 0.326316 0.000000 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.666554 2 8 0 0.000000 0.000000 0.499916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 54.1734108 54.1734108 Standard basis: LANL2DZ (5D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 18 basis functions, 50 primitive gaussians, 18 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 21.7755369719 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 55 NPrTT= 521 LenC2= 56 LenP2D= 488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 18 RedAO= T EigKep= 3.55D-02 NBF= 10 0 4 4 NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 10 0 4 4 Initial guess from the checkpoint file: "co.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=877667. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -113.277854110 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0059 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 55 NPrTT= 521 LenC2= 56 LenP2D= 488. LDataN: DoStor=T MaxTD1= 3 Len= 28 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000049 -0.000000000 -0.000000000 2 8 -0.000000049 -0.000000000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000049 RMS 0.000000029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000049 RMS 0.000000049 Search for a local minimum. Step number 4 out of a maximum of 20 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 DE= -1.12D-07 DEPred=-1.16D-07 R= 9.70D-01 Trust test= 9.70D-01 RLast= 4.59D-04 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.03632 ITU= 0 1 Eigenvalues --- 1.03632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.33146835D-15. DidBck=F Rises=F RFO-DIIS coefs: 0.99990 0.00010 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20431 -0.00000 -0.00000 0.00000 -0.00000 2.20431 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.176003D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091656 0.326316 0.000000 2 8 0 0.074814 0.326316 0.000000 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.666554 2 8 0 0.000000 0.000000 0.499916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 54.1734108 54.1734108 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.26949 -10.35044 -1.19162 -0.57503 -0.47974 Alpha occ. eigenvalues -- -0.47974 -0.37971 Alpha virt. eigenvalues -- -0.05769 -0.05769 0.17977 0.28421 0.28421 Alpha virt. eigenvalues -- 0.44628 0.61305 0.67334 0.67334 0.67812 Alpha virt. eigenvalues -- 1.57475 Molecular Orbital Coefficients: 3 4 5 6 7 O O O O O Eigenvalues -- -1.19162 -0.57503 -0.47974 -0.47974 -0.37971 1 1 C 1S -0.11725 0.13908 0.00000 0.00000 -0.14651 2 2S 0.24601 -0.35729 0.00000 0.00000 0.29301 3 3S 0.07666 -0.18470 0.00000 0.00000 0.57440 4 4PX 0.00000 0.00000 0.38318 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.38318 0.00000 6 4PZ 0.24033 -0.13053 0.00000 0.00000 -0.49971 7 5PX 0.00000 0.00000 0.05504 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.05504 0.00000 9 5PZ -0.03362 0.05385 0.00000 0.00000 -0.03454 10 2 O 1S -0.21123 -0.13121 0.00000 0.00000 0.00770 11 2S 0.47048 0.29206 0.00000 0.00000 -0.03743 12 3S 0.29142 0.41894 0.00000 0.00000 0.00050 13 4PX 0.00000 0.00000 0.64210 0.00000 0.00000 14 4PY 0.00000 0.00000 0.00000 0.64210 0.00000 15 4PZ -0.23304 0.51442 0.00000 0.00000 0.35370 16 5PX 0.00000 0.00000 0.25400 0.00000 0.00000 17 5PY 0.00000 0.00000 0.00000 0.25400 0.00000 18 5PZ 0.02218 0.13382 0.00000 0.00000 0.09132 8 9 10 11 12 V V V V V Eigenvalues -- -0.05769 -0.05769 0.17977 0.28421 0.28421 1 1 C 1S 0.00000 0.00000 -0.04038 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00734 0.00000 0.00000 3 3S 0.00000 0.00000 1.14551 0.00000 0.00000 4 4PX 0.00000 0.69044 0.00000 0.00000 -0.89290 5 4PY 0.69044 0.00000 0.00000 -0.89290 0.00000 6 4PZ 0.00000 0.00000 0.12582 0.00000 0.00000 7 5PX 0.00000 0.48378 0.00000 0.00000 1.18067 8 5PY 0.48378 0.00000 0.00000 1.18067 0.00000 9 5PZ 0.00000 0.00000 1.44300 0.00000 0.00000 10 2 O 1S 0.00000 0.00000 0.09592 0.00000 0.00000 11 2S 0.00000 0.00000 -0.16539 0.00000 0.00000 12 3S 0.00000 0.00000 -1.31848 0.00000 0.00000 13 4PX 0.00000 -0.47224 0.00000 0.00000 -0.02708 14 4PY -0.47224 0.00000 0.00000 -0.02708 0.00000 15 4PZ 0.00000 0.00000 0.09837 0.00000 0.00000 16 5PX 0.00000 -0.37589 0.00000 0.00000 -0.07862 17 5PY -0.37589 0.00000 0.00000 -0.07862 0.00000 18 5PZ 0.00000 0.00000 0.35825 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.09999 2 2S -0.21693 0.54840 3 3S -0.24115 0.50626 0.73986 4 4PX 0.00000 0.00000 0.00000 0.29365 5 4PY 0.00000 0.00000 0.00000 0.00000 0.29365 6 4PZ 0.06296 -0.08120 -0.48902 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.04218 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.04218 9 5PZ 0.03141 -0.07528 -0.06472 0.00000 0.00000 10 2 O 1S 0.01049 -0.00584 0.02908 0.00000 0.00000 11 2S -0.01716 0.00086 -0.07873 0.00000 0.00000 12 3S 0.04194 -0.15576 -0.10950 0.00000 0.00000 13 4PX 0.00000 0.00000 0.00000 0.49207 0.00000 14 4PY 0.00000 0.00000 0.00000 0.00000 0.49207 15 4PZ 0.09502 -0.27497 0.18056 0.00000 0.00000 16 5PX 0.00000 0.00000 0.00000 0.19465 0.00000 17 5PY 0.00000 0.00000 0.00000 0.00000 0.19465 18 5PZ 0.01096 -0.03112 0.05888 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.64906 7 5PX 0.00000 0.00606 8 5PY 0.00000 0.00000 0.00606 9 5PZ 0.00430 0.00000 0.00000 0.01045 10 2 O 1S -0.07522 0.00000 0.00000 0.00178 2.11904 11 2S 0.18731 0.00000 0.00000 0.00242 -0.26287 12 3S 0.03018 0.00000 0.00000 0.02548 -0.24190 13 4PX 0.00000 0.07069 0.00000 0.00000 0.00000 14 4PY 0.00000 0.00000 0.07069 0.00000 0.00000 15 4PZ -0.59979 0.00000 0.00000 0.04663 -0.03475 16 5PX 0.00000 0.02796 0.00000 0.00000 0.00000 17 5PY 0.00000 0.00000 0.02796 0.00000 0.00000 18 5PZ -0.11552 0.00000 0.00000 0.00661 -0.03997 11 12 13 14 15 11 2S 0.61618 12 3S 0.51883 0.52094 13 4PX 0.00000 0.00000 0.82458 14 4PY 0.00000 0.00000 0.00000 0.82458 15 4PZ 0.05470 0.29557 0.00000 0.00000 0.88808 16 5PX 0.00000 0.00000 0.32618 0.00000 0.00000 17 5PY 0.00000 0.00000 0.00000 0.32618 0.00000 18 5PZ 0.09222 0.12511 0.00000 0.00000 0.19194 16 17 18 16 5PX 0.12903 17 5PY 0.00000 0.12903 18 5PZ 0.00000 0.00000 0.05350 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.09999 2 2S -0.05440 0.54840 3 3S -0.04345 0.40351 0.73986 4 4PX 0.00000 0.00000 0.00000 0.29365 5 4PY 0.00000 0.00000 0.00000 0.00000 0.29365 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.02273 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.02273 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.00000 -0.00017 0.00166 0.00000 0.00000 11 2S -0.00025 0.00018 -0.02465 0.00000 0.00000 12 3S 0.00316 -0.06265 -0.06288 0.00000 0.00000 13 4PX 0.00000 0.00000 0.00000 0.08033 0.00000 14 4PY 0.00000 0.00000 0.00000 0.00000 0.08033 15 4PZ -0.00474 0.07650 -0.03216 0.00000 0.00000 16 5PX 0.00000 0.00000 0.00000 0.07507 0.00000 17 5PY 0.00000 0.00000 0.00000 0.00000 0.07507 18 5PZ -0.00179 0.01906 -0.03182 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.64906 7 5PX 0.00000 0.00606 8 5PY 0.00000 0.00000 0.00606 9 5PZ 0.00232 0.00000 0.00000 0.01045 10 2 O 1S -0.00538 0.00000 0.00000 0.00015 2.11904 11 2S 0.06965 0.00000 0.00000 0.00099 -0.07176 12 3S 0.01311 0.00000 0.00000 0.01569 -0.04432 13 4PX 0.00000 0.01290 0.00000 0.00000 0.00000 14 4PY 0.00000 0.00000 0.01290 0.00000 0.00000 15 4PZ 0.18537 0.00000 0.00000 0.00020 0.00000 16 5PX 0.00000 0.01727 0.00000 0.00000 0.00000 17 5PY 0.00000 0.00000 0.01727 0.00000 0.00000 18 5PZ 0.01768 0.00000 0.00000 0.00112 0.00000 11 12 13 14 15 11 2S 0.61618 12 3S 0.41023 0.52094 13 4PX 0.00000 0.00000 0.82458 14 4PY 0.00000 0.00000 0.00000 0.82458 15 4PZ 0.00000 0.00000 0.00000 0.00000 0.88808 16 5PX 0.00000 0.00000 0.16505 0.00000 0.00000 17 5PY 0.00000 0.00000 0.00000 0.16505 0.00000 18 5PZ 0.00000 0.00000 0.00000 0.00000 0.09712 16 17 18 16 5PX 0.12903 17 5PY 0.00000 0.12903 18 5PZ 0.00000 0.00000 0.05350 Gross orbital populations: 1 1 1 C 1S 1.99852 2 2S 0.93041 3 3S 0.95007 4 4PX 0.47177 5 4PY 0.47177 6 4PZ 0.93181 7 5PX 0.05896 8 5PY 0.05896 9 5PZ 0.03091 10 2 O 1S 1.99922 11 2S 1.00057 12 3S 0.79327 13 4PX 1.08285 14 4PY 1.08285 15 4PZ 1.21037 16 5PX 0.38642 17 5PY 0.38642 18 5PZ 0.15487 Condensed to atoms (all electrons): 1 2 1 C 5.354027 0.549144 2 O 0.549144 7.547686 Mulliken charges: 1 1 C 0.096830 2 O -0.096830 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096830 2 O -0.096830 Electronic spatial extent (au): = 41.2018 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0322 Tot= 0.0322 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0443 YY= -10.0443 ZZ= -12.9218 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9592 YY= 0.9592 ZZ= -1.9183 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.2265 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1227 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1227 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.3151 YYYY= -8.3151 ZZZZ= -37.1308 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7717 XXZZ= -6.9676 YYZZ= -6.9676 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.177553697190D+01 E-N=-3.092115566948D+02 KE= 1.126146082759D+02 Symmetry A1 KE= 1.044820540479D+02 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.066277114002D+00 Symmetry B2 KE= 4.066277114002D+00 Orbital energies and kinetic energies (alpha): 1 2 3 O -1.191619 2.864151 4 O -0.575027 2.631488 5 O -0.479741 2.033139 6 O -0.479741 2.033139 7 O -0.379713 1.648035 8 V -0.057690 1.841395 9 V -0.057690 1.841395 10 V 0.179774 0.874847 11 V 0.284211 1.281485 12 V 0.284211 1.281485 Total kinetic energy from orbitals= 1.126146082759D+02 1\1\GINC-COMPUTE-0-17\FOpt\RB3LYP\LANL2DZ\C1O1\KATHY\30-Aug-2020\0\\# opt freq b3lyp/lanl2dz pop=regular geom=connectivity\\Title Card Requi red\\0,1\C,-1.091655937,0.32631578,0.\O,0.074813857,0.32631578,0.\\Ver sion=ES64L-G16RevA.03\State=1-SG\HF=-113.2778541\RMSD=1.972e-09\RMSF=2 .852e-08\Dipole=-0.0126574,0.,0.\Quadrupole=-1.4262445,0.7131222,0.713 1222,0.,0.,0.\PG=C*V [C*(C1O1)]\\@ SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 30 12:23:05 2020. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=6,6=3,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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; 6/28=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: "co.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-1.091655937,0.32631578,0. O,0,0.074813857,0.32631578,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1665 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091656 0.326316 0.000000 2 8 0 0.074814 0.326316 0.000000 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.666554 2 8 0 0.000000 0.000000 0.499916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 54.1734108 54.1734108 Standard basis: LANL2DZ (5D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 18 basis functions, 50 primitive gaussians, 18 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 21.7755369719 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 55 NPrTT= 521 LenC2= 56 LenP2D= 488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 18 RedAO= T EigKep= 3.55D-02 NBF= 10 0 4 4 NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 10 0 4 4 Initial guess from the checkpoint file: "co.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=877667. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -113.277854110 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 18 NBasis= 18 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 18 NOA= 7 NOB= 7 NVA= 11 NVB= 11 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 55 NPrTT= 521 LenC2= 56 LenP2D= 488. LDataN: DoStor=T MaxTD1= 3 Len= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=876216. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 8.56D-16 1.11D-08 XBig12= 1.42D+01 2.42D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 8.56D-16 1.11D-08 XBig12= 9.51D+00 1.72D+00. 6 vectors produced by pass 2 Test12= 8.56D-16 1.11D-08 XBig12= 2.77D-02 7.04D-02. 6 vectors produced by pass 3 Test12= 8.56D-16 1.11D-08 XBig12= 5.46D-05 3.92D-03. 6 vectors produced by pass 4 Test12= 8.56D-16 1.11D-08 XBig12= 8.65D-08 1.85D-04. 4 vectors produced by pass 5 Test12= 8.56D-16 1.11D-08 XBig12= 4.91D-11 3.09D-06. 1 vectors produced by pass 6 Test12= 8.56D-16 1.11D-08 XBig12= 2.42D-14 6.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 9.88 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.26949 -10.35044 -1.19162 -0.57503 -0.47974 Alpha occ. eigenvalues -- -0.47974 -0.37971 Alpha virt. eigenvalues -- -0.05769 -0.05769 0.17977 0.28421 0.28421 Alpha virt. eigenvalues -- 0.44628 0.61305 0.67334 0.67334 0.67812 Alpha virt. eigenvalues -- 1.57475 Molecular Orbital Coefficients: 3 4 5 6 7 O O O O O Eigenvalues -- -1.19162 -0.57503 -0.47974 -0.47974 -0.37971 1 1 C 1S -0.11725 0.13908 0.00000 0.00000 -0.14651 2 2S 0.24601 -0.35729 0.00000 0.00000 0.29301 3 3S 0.07666 -0.18470 0.00000 0.00000 0.57440 4 4PX 0.00000 0.00000 0.00000 0.38318 0.00000 5 4PY 0.00000 0.00000 0.38318 0.00000 0.00000 6 4PZ 0.24033 -0.13053 0.00000 0.00000 -0.49971 7 5PX 0.00000 0.00000 0.00000 0.05504 0.00000 8 5PY 0.00000 0.00000 0.05504 0.00000 0.00000 9 5PZ -0.03362 0.05385 0.00000 0.00000 -0.03454 10 2 O 1S -0.21123 -0.13121 0.00000 0.00000 0.00770 11 2S 0.47048 0.29206 0.00000 0.00000 -0.03743 12 3S 0.29142 0.41894 0.00000 0.00000 0.00050 13 4PX 0.00000 0.00000 0.00000 0.64210 0.00000 14 4PY 0.00000 0.00000 0.64210 0.00000 0.00000 15 4PZ -0.23304 0.51442 0.00000 0.00000 0.35370 16 5PX 0.00000 0.00000 0.00000 0.25400 0.00000 17 5PY 0.00000 0.00000 0.25400 0.00000 0.00000 18 5PZ 0.02218 0.13382 0.00000 0.00000 0.09132 8 9 10 11 12 V V V V V Eigenvalues -- -0.05769 -0.05769 0.17977 0.28421 0.28421 1 1 C 1S 0.00000 0.00000 -0.04038 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00734 0.00000 0.00000 3 3S 0.00000 0.00000 1.14551 0.00000 0.00000 4 4PX 0.00000 0.69044 0.00000 0.00000 -0.89290 5 4PY 0.69044 0.00000 0.00000 -0.89290 0.00000 6 4PZ 0.00000 0.00000 0.12582 0.00000 0.00000 7 5PX 0.00000 0.48378 0.00000 0.00000 1.18067 8 5PY 0.48378 0.00000 0.00000 1.18067 0.00000 9 5PZ 0.00000 0.00000 1.44300 0.00000 0.00000 10 2 O 1S 0.00000 0.00000 0.09592 0.00000 0.00000 11 2S 0.00000 0.00000 -0.16539 0.00000 0.00000 12 3S 0.00000 0.00000 -1.31848 0.00000 0.00000 13 4PX 0.00000 -0.47224 0.00000 0.00000 -0.02708 14 4PY -0.47224 0.00000 0.00000 -0.02708 0.00000 15 4PZ 0.00000 0.00000 0.09837 0.00000 0.00000 16 5PX 0.00000 -0.37589 0.00000 0.00000 -0.07862 17 5PY -0.37589 0.00000 0.00000 -0.07862 0.00000 18 5PZ 0.00000 0.00000 0.35825 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.09999 2 2S -0.21693 0.54840 3 3S -0.24115 0.50626 0.73986 4 4PX 0.00000 0.00000 0.00000 0.29365 5 4PY 0.00000 0.00000 0.00000 0.00000 0.29365 6 4PZ 0.06296 -0.08120 -0.48902 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.04218 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.04218 9 5PZ 0.03141 -0.07528 -0.06472 0.00000 0.00000 10 2 O 1S 0.01049 -0.00584 0.02908 0.00000 0.00000 11 2S -0.01716 0.00086 -0.07873 0.00000 0.00000 12 3S 0.04194 -0.15576 -0.10950 0.00000 0.00000 13 4PX 0.00000 0.00000 0.00000 0.49207 0.00000 14 4PY 0.00000 0.00000 0.00000 0.00000 0.49207 15 4PZ 0.09502 -0.27497 0.18056 0.00000 0.00000 16 5PX 0.00000 0.00000 0.00000 0.19465 0.00000 17 5PY 0.00000 0.00000 0.00000 0.00000 0.19465 18 5PZ 0.01096 -0.03112 0.05888 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.64906 7 5PX 0.00000 0.00606 8 5PY 0.00000 0.00000 0.00606 9 5PZ 0.00430 0.00000 0.00000 0.01045 10 2 O 1S -0.07522 0.00000 0.00000 0.00178 2.11904 11 2S 0.18731 0.00000 0.00000 0.00242 -0.26287 12 3S 0.03018 0.00000 0.00000 0.02548 -0.24190 13 4PX 0.00000 0.07069 0.00000 0.00000 0.00000 14 4PY 0.00000 0.00000 0.07069 0.00000 0.00000 15 4PZ -0.59979 0.00000 0.00000 0.04663 -0.03475 16 5PX 0.00000 0.02796 0.00000 0.00000 0.00000 17 5PY 0.00000 0.00000 0.02796 0.00000 0.00000 18 5PZ -0.11552 0.00000 0.00000 0.00661 -0.03997 11 12 13 14 15 11 2S 0.61618 12 3S 0.51883 0.52094 13 4PX 0.00000 0.00000 0.82458 14 4PY 0.00000 0.00000 0.00000 0.82458 15 4PZ 0.05470 0.29557 0.00000 0.00000 0.88808 16 5PX 0.00000 0.00000 0.32618 0.00000 0.00000 17 5PY 0.00000 0.00000 0.00000 0.32618 0.00000 18 5PZ 0.09222 0.12511 0.00000 0.00000 0.19194 16 17 18 16 5PX 0.12903 17 5PY 0.00000 0.12903 18 5PZ 0.00000 0.00000 0.05350 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.09999 2 2S -0.05440 0.54840 3 3S -0.04345 0.40351 0.73986 4 4PX 0.00000 0.00000 0.00000 0.29365 5 4PY 0.00000 0.00000 0.00000 0.00000 0.29365 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.02273 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.02273 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.00000 -0.00017 0.00166 0.00000 0.00000 11 2S -0.00025 0.00018 -0.02465 0.00000 0.00000 12 3S 0.00316 -0.06265 -0.06288 0.00000 0.00000 13 4PX 0.00000 0.00000 0.00000 0.08033 0.00000 14 4PY 0.00000 0.00000 0.00000 0.00000 0.08033 15 4PZ -0.00474 0.07650 -0.03216 0.00000 0.00000 16 5PX 0.00000 0.00000 0.00000 0.07507 0.00000 17 5PY 0.00000 0.00000 0.00000 0.00000 0.07507 18 5PZ -0.00179 0.01906 -0.03182 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.64906 7 5PX 0.00000 0.00606 8 5PY 0.00000 0.00000 0.00606 9 5PZ 0.00232 0.00000 0.00000 0.01045 10 2 O 1S -0.00538 0.00000 0.00000 0.00015 2.11904 11 2S 0.06965 0.00000 0.00000 0.00099 -0.07176 12 3S 0.01311 0.00000 0.00000 0.01569 -0.04432 13 4PX 0.00000 0.01290 0.00000 0.00000 0.00000 14 4PY 0.00000 0.00000 0.01290 0.00000 0.00000 15 4PZ 0.18537 0.00000 0.00000 0.00020 0.00000 16 5PX 0.00000 0.01727 0.00000 0.00000 0.00000 17 5PY 0.00000 0.00000 0.01727 0.00000 0.00000 18 5PZ 0.01768 0.00000 0.00000 0.00112 0.00000 11 12 13 14 15 11 2S 0.61618 12 3S 0.41023 0.52094 13 4PX 0.00000 0.00000 0.82458 14 4PY 0.00000 0.00000 0.00000 0.82458 15 4PZ 0.00000 0.00000 0.00000 0.00000 0.88808 16 5PX 0.00000 0.00000 0.16505 0.00000 0.00000 17 5PY 0.00000 0.00000 0.00000 0.16505 0.00000 18 5PZ 0.00000 0.00000 0.00000 0.00000 0.09712 16 17 18 16 5PX 0.12903 17 5PY 0.00000 0.12903 18 5PZ 0.00000 0.00000 0.05350 Gross orbital populations: 1 1 1 C 1S 1.99852 2 2S 0.93041 3 3S 0.95007 4 4PX 0.47177 5 4PY 0.47177 6 4PZ 0.93181 7 5PX 0.05896 8 5PY 0.05896 9 5PZ 0.03091 10 2 O 1S 1.99922 11 2S 1.00057 12 3S 0.79327 13 4PX 1.08285 14 4PY 1.08285 15 4PZ 1.21037 16 5PX 0.38642 17 5PY 0.38642 18 5PZ 0.15487 Condensed to atoms (all electrons): 1 2 1 C 5.354027 0.549144 2 O 0.549144 7.547686 Mulliken charges: 1 1 C 0.096830 2 O -0.096830 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096830 2 O -0.096830 APT charges: 1 1 C 0.259776 2 O -0.259776 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.259776 2 O -0.259776 Electronic spatial extent (au): = 41.2018 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0322 Tot= 0.0322 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0443 YY= -10.0443 ZZ= -12.9218 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9592 YY= 0.9592 ZZ= -1.9183 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.2265 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1227 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1227 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.3151 YYYY= -8.3151 ZZZZ= -37.1308 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7717 XXZZ= -6.9676 YYZZ= -6.9676 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.177553697190D+01 E-N=-3.092115566948D+02 KE= 1.126146082759D+02 Symmetry A1 KE= 1.044820540479D+02 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.066277114002D+00 Symmetry B2 KE= 4.066277114002D+00 Orbital energies and kinetic energies (alpha): 1 2 3 O -1.191619 2.864151 4 O -0.575027 2.631488 5 O -0.479741 2.033139 6 O -0.479741 2.033139 7 O -0.379713 1.648035 8 V -0.057690 1.841395 9 V -0.057690 1.841395 10 V 0.179774 0.874847 11 V 0.284211 1.281485 12 V 0.284211 1.281485 Total kinetic energy from orbitals= 1.126146082759D+02 Exact polarizability: 7.947 -0.000 7.947 -0.000 0.000 13.732 Approx polarizability: 9.638 -0.000 9.638 -0.000 -0.000 26.857 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 55 NPrTT= 521 LenC2= 56 LenP2D= 488. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.0263 -1.0263 0.0010 0.0010 0.0018 2028.8317 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.5480922 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 SG Frequencies -- 2028.8317 Red. masses -- 13.4388 Frc consts -- 32.5913 IR Inten -- 83.8325 Atom AN X Y Z 1 6 0.00 0.00 0.80 2 8 0.00 0.00 -0.60 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Molecular mass: 27.99491 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 33.31415 33.31415 X 0.00000 -0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.59991 Rotational constant (GHZ): 54.173411 Zero-point vibrational energy 12135.1 (Joules/Mol) 2.90036 (Kcal/Mol) Vibrational temperatures: 2919.04 (Kelvin) Zero-point correction= 0.004622 (Hartree/Particle) Thermal correction to Energy= 0.006983 Thermal correction to Enthalpy= 0.007927 Thermal correction to Gibbs Free Energy= -0.014563 Sum of electronic and zero-point Energies= -113.273232 Sum of electronic and thermal Energies= -113.270871 Sum of electronic and thermal Enthalpies= -113.269927 Sum of electronic and thermal Free Energies= -113.292417 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.382 4.979 47.335 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.923 Rotational 0.592 1.987 11.411 Vibrational 2.901 0.011 0.001 Q Log10(Q) Ln(Q) Total Bot 0.499567D+07 6.698594 15.424082 Total V=0 0.667687D+09 8.824573 20.319330 Vib (Bot) 0.748247D-02 -2.125955 -4.895192 Vib (V=0) 0.100006D+01 0.000024 0.000056 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582201D+07 6.765073 15.577155 Rotational 0.114677D+03 2.059476 4.742118 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000049 -0.000000000 -0.000000000 2 8 -0.000000049 -0.000000000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000049 RMS 0.000000028 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000049 RMS 0.000000049 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 R1 1.06799 ITU= 0 Eigenvalues --- 1.06799 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20431 -0.00000 0.00000 -0.00000 -0.00000 2.20431 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.139995D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.126574D-01 0.321718D-01 0.107313D+00 x -0.126574D-01 -0.321718D-01 -0.107313D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.987538D+01 0.146338D+01 0.162823D+01 aniso 0.578543D+01 0.857312D+00 0.953888D+00 xx 0.137323D+02 0.203492D+01 0.226416D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.794691D+01 0.117761D+01 0.131027D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.794691D+01 0.117761D+01 0.131027D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.61664745 2.06293074 8 0.00000000 0.61664745 -0.14137770 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.126574D-01 0.321718D-01 0.107313D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.126574D-01 0.321718D-01 0.107313D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.987538D+01 0.146338D+01 0.162823D+01 aniso 0.578543D+01 0.857312D+00 0.953888D+00 xx 0.794691D+01 0.117761D+01 0.131027D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.794691D+01 0.117761D+01 0.131027D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.137323D+02 0.203492D+01 0.226416D+01 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-0-17\Freq\RB3LYP\LANL2DZ\C1O1\KATHY\30-Aug-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Freq\\Tit le Card Required\\0,1\C,-1.091655937,0.32631578,0.\O,0.074813857,0.326 31578,0.\\Version=ES64L-G16RevA.03\State=1-SG\HF=-113.2778541\RMSD=0.0 00e+00\RMSF=2.849e-08\ZeroPoint=0.004622\Thermal=0.006983\Dipole=-0.01 26574,0.,0.\DipoleDeriv=0.7678434,0.,0.,0.,0.005743,0.,0.,0.,0.005743, -0.7678434,0.,0.,0.,-0.005743,0.,0.,0.,-0.005743\Polar=13.7323346,0.,7 .9469081,0.,0.,7.9469081\Quadrupole=-1.4262445,0.7131222,0.7131222,0., 0.,0.\PG=C*V [C*(C1O1)]\NImag=0\\1.06799082,0.,-0.00000027,0.,0.,-0.00 000027,-1.06799082,0.,0.,1.06799082,0.,0.00000027,0.,0.,-0.00000027,0. ,0.,0.00000027,0.,0.,-0.00000027\\-0.00000005,0.,0.,0.00000005,0.,0.\\ \@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 0 minutes 3.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 30 12:23:08 2020.