Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9400. 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. 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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 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 14-Mar-2019 ****************************************** %chk=H:\Documents\1styearlab\helin_co_optf.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 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=1,40=1/1,7; 99/9=1/99; -- co -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -0.71909 O 0. 0. 0.53931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2584 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.000000 0.000000 -0.719086 2 8 0 0.000000 0.000000 0.539314 --------------------------------------------------------------------- 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 -0.719086 2 8 0 0.000000 0.000000 0.539314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 46.5474347 46.5474347 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 20.1847632011 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. NBasis= 30 RedAO= T EigKep= 2.11D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=994383. 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) = -113.284437062 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0125 ********************************************************************** 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) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.25913 -10.34011 -1.09323 -0.57102 -0.43026 Alpha occ. eigenvalues -- -0.43026 -0.38076 Alpha virt. eigenvalues -- -0.06476 -0.06476 0.23650 0.51383 0.51383 Alpha virt. eigenvalues -- 0.56521 0.58926 0.81419 0.91296 0.91296 Alpha virt. eigenvalues -- 1.32362 1.46874 1.46874 1.51951 1.51951 Alpha virt. eigenvalues -- 1.88443 1.88443 2.18109 2.46927 2.46927 Alpha virt. eigenvalues -- 2.80642 3.57088 3.87663 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25913 -10.34011 -1.09323 -0.57102 -0.43026 1 1 C 1S 0.00004 0.99292 -0.09975 0.15552 0.00000 2 2S 0.00058 0.04662 0.20102 -0.35546 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.30315 5 2PZ 0.00017 0.00295 0.18438 -0.08592 0.00000 6 3S -0.00248 -0.00366 0.05326 -0.31181 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.14955 9 3PZ -0.00162 0.00018 -0.01276 0.01022 0.00000 10 4XX 0.00002 -0.00974 -0.01820 0.01326 0.00000 11 4YY 0.00002 -0.00974 -0.01820 0.01326 0.00000 12 4ZZ -0.00045 -0.00811 0.02838 0.00698 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.03451 16 2 O 1S 0.99289 -0.00015 -0.20278 -0.11440 0.00000 17 2S 0.02585 0.00025 0.45849 0.25618 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.56505 20 2PZ -0.00087 0.00026 -0.15118 0.43145 0.00000 21 3S 0.01139 -0.00171 0.40600 0.42561 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.35765 24 3PZ -0.00096 0.00233 -0.05226 0.20811 0.00000 25 4XX -0.00779 0.00029 -0.00518 0.00017 0.00000 26 4YY -0.00779 0.00029 -0.00518 0.00017 0.00000 27 4ZZ -0.00752 -0.00113 0.01052 -0.03250 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03149 6 7 8 9 10 O O V V V Eigenvalues -- -0.43026 -0.38076 -0.06476 -0.06476 0.23650 1 1 C 1S 0.00000 -0.13522 0.00000 0.00000 0.06436 2 2S 0.00000 0.26223 0.00000 0.00000 0.00836 3 2PX 0.30315 0.00000 0.00000 0.57043 0.00000 4 2PY 0.00000 0.00000 0.57043 0.00000 0.00000 5 2PZ 0.00000 -0.44127 0.00000 0.00000 -0.27215 6 3S 0.00000 0.55941 0.00000 0.00000 -1.62326 7 3PX 0.14955 0.00000 0.00000 0.53578 0.00000 8 3PY 0.00000 0.00000 0.53578 0.00000 0.00000 9 3PZ 0.00000 -0.14539 0.00000 0.00000 -1.66846 10 4XX 0.00000 0.00354 0.00000 0.00000 -0.00621 11 4YY 0.00000 0.00354 0.00000 0.00000 -0.00621 12 4ZZ 0.00000 -0.04548 0.00000 0.00000 0.01774 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.03451 0.00000 0.00000 -0.00918 0.00000 15 4YZ 0.00000 0.00000 -0.00918 0.00000 0.00000 16 2 O 1S 0.00000 -0.00277 0.00000 0.00000 -0.10731 17 2S 0.00000 -0.01427 0.00000 0.00000 0.18040 18 2PX 0.56505 0.00000 0.00000 -0.39862 0.00000 19 2PY 0.00000 0.00000 -0.39862 0.00000 0.00000 20 2PZ 0.00000 0.34957 0.00000 0.00000 -0.24633 21 3S 0.00000 0.04533 0.00000 0.00000 1.77723 22 3PX 0.35765 0.00000 0.00000 -0.37901 0.00000 23 3PY 0.00000 0.00000 -0.37901 0.00000 0.00000 24 3PZ 0.00000 0.19771 0.00000 0.00000 -0.87911 25 4XX 0.00000 -0.00193 0.00000 0.00000 -0.04214 26 4YY 0.00000 -0.00193 0.00000 0.00000 -0.04214 27 4ZZ 0.00000 -0.00894 0.00000 0.00000 0.01090 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.03149 0.00000 0.00000 -0.00890 0.00000 30 4YZ 0.00000 0.00000 -0.00890 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.51383 0.51383 0.56521 0.58926 0.81419 1 1 C 1S 0.00000 0.00000 0.03022 0.06164 0.03371 2 2S 0.00000 0.00000 -1.01088 -1.01099 0.48398 3 2PX -1.01001 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -1.01001 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.76312 -0.75261 0.17368 6 3S 0.00000 0.00000 1.29754 1.15324 -0.26887 7 3PX 1.17337 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.17337 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.65487 0.81583 -0.15260 10 4XX 0.00000 0.00000 -0.07302 -0.08848 -0.03149 11 4YY 0.00000 0.00000 -0.07302 -0.08848 -0.03149 12 4ZZ 0.00000 0.00000 -0.10005 0.08363 0.23970 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03169 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.03169 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.01399 -0.03053 -0.00101 17 2S 0.00000 0.00000 -0.19412 0.05510 -0.60800 18 2PX -0.08063 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.08063 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.02225 -0.46166 -0.68062 21 3S 0.00000 0.00000 0.17695 -0.39720 1.01637 22 3PX -0.10114 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.10114 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.19766 0.01749 1.09482 25 4XX 0.00000 0.00000 -0.05040 0.04738 -0.22227 26 4YY 0.00000 0.00000 -0.05040 0.04738 -0.22227 27 4ZZ 0.00000 0.00000 -0.02638 -0.20938 -0.24123 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.06637 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.06637 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.91296 0.91296 1.32362 1.46874 1.46874 1 1 C 1S 0.00000 0.00000 -0.02634 0.00000 0.00000 2 2S 0.00000 0.00000 0.11131 0.00000 0.00000 3 2PX 0.07581 0.00000 0.00000 0.00000 -0.21750 4 2PY 0.00000 0.07581 0.00000 -0.21750 0.00000 5 2PZ 0.00000 0.00000 -0.18098 0.00000 0.00000 6 3S 0.00000 0.00000 -2.62858 0.00000 0.00000 7 3PX -0.49011 0.00000 0.00000 0.00000 0.11307 8 3PY 0.00000 -0.49011 0.00000 0.11307 0.00000 9 3PZ 0.00000 0.00000 -1.69863 0.00000 0.00000 10 4XX 0.00000 0.00000 0.06723 0.00000 0.00000 11 4YY 0.00000 0.00000 0.06723 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.16037 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00694 0.00000 0.00000 0.00000 0.63984 15 4YZ 0.00000 -0.00694 0.00000 0.63984 0.00000 16 2 O 1S 0.00000 0.00000 -0.09405 0.00000 0.00000 17 2S 0.00000 0.00000 -1.68858 0.00000 0.00000 18 2PX -0.93568 0.00000 0.00000 0.00000 -0.09427 19 2PY 0.00000 -0.93568 0.00000 -0.09427 0.00000 20 2PZ 0.00000 0.00000 0.37627 0.00000 0.00000 21 3S 0.00000 0.00000 4.94885 0.00000 0.00000 22 3PX 1.24188 0.00000 0.00000 0.00000 -0.12035 23 3PY 0.00000 1.24188 0.00000 -0.12035 0.00000 24 3PZ 0.00000 0.00000 -1.82139 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.34563 0.00000 0.00000 26 4YY 0.00000 0.00000 -0.34563 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.60679 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03065 0.00000 0.00000 0.00000 -0.58405 30 4YZ 0.00000 0.03065 0.00000 -0.58405 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.51951 1.51951 1.88443 1.88443 2.18109 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.07368 2 2S 0.00000 0.00000 0.00000 0.00000 -0.10831 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06064 6 3S 0.00000 0.00000 0.00000 0.00000 0.44816 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.41554 10 4XX 0.00000 0.65413 0.00000 -0.57475 -0.62672 11 4YY 0.00000 -0.65413 0.00000 0.57475 -0.62672 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.92287 13 4XY 0.75532 0.00000 -0.66367 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00436 17 2S 0.00000 0.00000 0.00000 0.00000 -0.39625 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54946 21 3S 0.00000 0.00000 0.00000 0.00000 0.01787 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.27114 25 4XX 0.00000 0.50350 0.00000 0.71043 -0.24365 26 4YY 0.00000 -0.50350 0.00000 -0.71043 -0.24365 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.15426 28 4XY 0.58140 0.00000 0.82033 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.46927 2.46927 2.80642 3.57088 3.87663 1 1 C 1S 0.00000 0.00000 -0.00991 -0.04950 -0.44382 2 2S 0.00000 0.00000 -1.09685 0.19712 3.07513 3 2PX 0.00000 0.19533 0.00000 0.00000 0.00000 4 2PY 0.19533 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.22191 0.00330 -0.34189 6 3S 0.00000 0.00000 -1.38376 -1.51792 0.64543 7 3PX 0.00000 0.27910 0.00000 0.00000 0.00000 8 3PY 0.27910 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.84621 -0.98111 -0.04385 10 4XX 0.00000 0.00000 0.39632 -0.08229 -1.68210 11 4YY 0.00000 0.00000 0.39632 -0.08229 -1.68210 12 4ZZ 0.00000 0.00000 -0.83464 -0.08945 -2.09092 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.95570 0.00000 0.00000 0.00000 15 4YZ 0.95570 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.05284 -0.50026 0.03153 17 2S 0.00000 0.00000 -0.70446 0.00945 0.03358 18 2PX 0.00000 0.02808 0.00000 0.00000 0.00000 19 2PY 0.02808 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.23281 0.19614 -0.25384 21 3S 0.00000 0.00000 2.76122 4.87823 -0.13404 22 3PX 0.00000 -0.45295 0.00000 0.00000 0.00000 23 3PY -0.45295 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.67753 -0.99212 -0.29962 25 4XX 0.00000 0.00000 -0.68078 -1.72292 0.06452 26 4YY 0.00000 0.00000 -0.68078 -1.72292 0.06452 27 4ZZ 0.00000 0.00000 1.42268 -1.46207 0.49045 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.97748 0.00000 0.00000 0.00000 30 4YZ 0.97748 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.07660 2 2S -0.12899 0.47540 3 2PX 0.00000 0.00000 0.18380 4 2PY 0.00000 0.00000 0.00000 0.18380 5 2PZ 0.06169 -0.09594 0.00000 0.00000 0.47221 6 3S -0.26616 0.53613 0.00000 0.00000 -0.42050 7 3PX 0.00000 0.00000 0.09067 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09067 0.00000 9 3PZ 0.04541 -0.08863 0.00000 0.00000 0.12185 10 4XX -0.01254 -0.01580 0.00000 0.00000 -0.01217 11 4YY -0.01254 -0.01580 0.00000 0.00000 -0.01217 12 4ZZ -0.00730 -0.01816 0.00000 0.00000 0.04936 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02093 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02093 0.00000 16 2 O 1S 0.00540 -0.00051 0.00000 0.00000 -0.05234 17 2S -0.00744 -0.00523 0.00000 0.00000 0.13765 18 2PX 0.00000 0.00000 0.34258 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.34258 0.00000 20 2PZ 0.07034 -0.18415 0.00000 0.00000 -0.43841 21 3S 0.03574 -0.11572 0.00000 0.00000 0.03656 22 3PX 0.00000 0.00000 0.21684 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21684 0.00000 24 3PZ 0.02632 -0.06506 0.00000 0.00000 -0.22951 25 4XX 0.00218 -0.00320 0.00000 0.00000 -0.00023 26 4YY 0.00218 -0.00320 0.00000 0.00000 -0.00023 27 4ZZ -0.01204 0.02253 0.00000 0.00000 0.01735 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01909 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01909 0.00000 6 7 8 9 10 6 3S 0.82604 7 3PX 0.00000 0.04473 8 3PY 0.00000 0.00000 0.04473 9 3PZ -0.17039 0.00000 0.00000 0.04282 10 4XX -0.00617 0.00000 0.00000 -0.00030 0.00123 11 4YY -0.00617 0.00000 0.00000 -0.00030 0.00123 12 4ZZ -0.05215 0.00000 0.00000 0.01264 -0.00101 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01032 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01032 0.00000 0.00000 16 2 O 1S 0.04172 0.00000 0.00000 0.00042 0.00438 17 2S -0.12702 0.00000 0.00000 -0.00241 -0.01000 18 2PX 0.00000 0.16901 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.16901 0.00000 0.00000 20 2PZ 0.10594 0.00000 0.00000 -0.08897 0.01942 21 3S -0.17150 0.00000 0.00000 -0.01489 -0.00314 22 3PX 0.00000 0.10697 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10697 0.00000 0.00000 24 3PZ 0.08584 0.00000 0.00000 -0.05190 0.00878 25 4XX -0.00278 0.00000 0.00000 0.00072 0.00017 26 4YY -0.00278 0.00000 0.00000 0.00072 0.00017 27 4ZZ 0.01143 0.00000 0.00000 0.00169 -0.00129 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00942 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00942 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00123 12 4ZZ -0.00101 0.00598 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00238 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00238 16 2 O 1S 0.00438 -0.01374 0.00000 0.00000 0.00000 17 2S -0.01000 0.03087 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.03900 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.03900 20 2PZ 0.01942 -0.03436 0.00000 0.00000 0.00000 21 3S -0.00314 0.02488 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.02469 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.02469 24 3PZ 0.00878 -0.01808 0.00000 0.00000 0.00000 25 4XX 0.00017 -0.00011 0.00000 0.00000 0.00000 26 4YY 0.00017 -0.00011 0.00000 0.00000 0.00000 27 4ZZ -0.00129 0.00098 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00217 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00217 16 17 18 19 20 16 2 O 1S 2.08007 17 2S -0.19316 0.55343 18 2PX 0.00000 0.00000 0.63855 19 2PY 0.00000 0.00000 0.00000 0.63855 20 2PZ -0.04107 0.07241 0.00000 0.00000 0.66242 21 3S -0.23967 0.58966 0.00000 0.00000 0.27617 22 3PX 0.00000 0.00000 0.40417 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.40417 0.00000 24 3PZ -0.02943 0.05302 0.00000 0.00000 0.33362 25 4XX -0.01341 -0.00501 0.00000 0.00000 0.00037 26 4YY -0.01341 -0.00501 0.00000 0.00000 0.00037 27 4ZZ -0.01171 -0.00714 0.00000 0.00000 -0.03746 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.03559 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.03559 0.00000 21 22 23 24 25 21 3S 0.69633 22 3PX 0.00000 0.25582 23 3PY 0.00000 0.00000 0.25582 24 3PZ 0.15261 0.00000 0.00000 0.17028 25 4XX -0.00441 0.00000 0.00000 -0.00014 0.00018 26 4YY -0.00441 0.00000 0.00000 -0.00014 0.00018 27 4ZZ -0.02010 0.00000 0.00000 -0.01815 0.00003 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02253 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.02253 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00018 27 4ZZ 0.00003 0.00261 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00198 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00198 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07660 2 2S -0.02826 0.47540 3 2PX 0.00000 0.00000 0.18380 4 2PY 0.00000 0.00000 0.00000 0.18380 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.47221 6 3S -0.04904 0.43548 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.05166 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05166 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06943 10 4XX -0.00099 -0.01122 0.00000 0.00000 0.00000 11 4YY -0.00099 -0.01122 0.00000 0.00000 0.00000 12 4ZZ -0.00058 -0.01290 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.00001 0.00000 0.00000 -0.00193 17 2S -0.00004 -0.00078 0.00000 0.00000 0.03360 18 2PX 0.00000 0.00000 0.02629 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.02629 0.00000 20 2PZ -0.00102 0.03380 0.00000 0.00000 0.11324 21 3S 0.00215 -0.04025 0.00000 0.00000 0.01183 22 3PX 0.00000 0.00000 0.05675 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05675 0.00000 24 3PZ -0.00369 0.03634 0.00000 0.00000 0.06709 25 4XX 0.00000 -0.00038 0.00000 0.00000 -0.00004 26 4YY 0.00000 -0.00038 0.00000 0.00000 -0.00004 27 4ZZ -0.00096 0.00873 0.00000 0.00000 0.00774 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00437 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00437 0.00000 6 7 8 9 10 6 3S 0.82604 7 3PX 0.00000 0.04473 8 3PY 0.00000 0.00000 0.04473 9 3PZ 0.00000 0.00000 0.00000 0.04282 10 4XX -0.00389 0.00000 0.00000 0.00000 0.00123 11 4YY -0.00389 0.00000 0.00000 0.00000 0.00041 12 4ZZ -0.03285 0.00000 0.00000 0.00000 -0.00034 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00196 0.00000 0.00000 0.00004 0.00000 17 2S -0.03456 0.00000 0.00000 -0.00109 -0.00045 18 2PX 0.00000 0.02482 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.02482 0.00000 0.00000 20 2PZ -0.01520 0.00000 0.00000 0.00857 -0.00124 21 3S -0.09150 0.00000 0.00000 -0.00955 -0.00070 22 3PX 0.00000 0.05553 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.05553 0.00000 0.00000 24 3PZ -0.04352 0.00000 0.00000 0.00470 -0.00362 25 4XX -0.00080 0.00000 0.00000 0.00033 0.00002 26 4YY -0.00080 0.00000 0.00000 0.00033 0.00001 27 4ZZ 0.00436 0.00000 0.00000 0.00071 -0.00025 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00159 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00159 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00123 12 4ZZ -0.00034 0.00598 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00238 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00238 16 2 O 1S 0.00000 -0.00067 0.00000 0.00000 0.00000 17 2S -0.00045 0.00972 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00590 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00590 20 2PZ -0.00124 0.01211 0.00000 0.00000 0.00000 21 3S -0.00070 0.00983 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00595 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00595 24 3PZ -0.00362 0.00817 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00002 0.00000 0.00000 0.00000 26 4YY 0.00002 -0.00002 0.00000 0.00000 0.00000 27 4ZZ -0.00025 0.00049 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00080 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00080 16 17 18 19 20 16 2 O 1S 2.08007 17 2S -0.04514 0.55343 18 2PX 0.00000 0.00000 0.63855 19 2PY 0.00000 0.00000 0.00000 0.63855 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.66242 21 3S -0.04009 0.45028 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.20270 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.20270 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.16732 25 4XX -0.00045 -0.00274 0.00000 0.00000 0.00000 26 4YY -0.00045 -0.00274 0.00000 0.00000 0.00000 27 4ZZ -0.00039 -0.00390 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.69633 22 3PX 0.00000 0.25582 23 3PY 0.00000 0.00000 0.25582 24 3PZ 0.00000 0.00000 0.00000 0.17028 25 4XX -0.00308 0.00000 0.00000 0.00000 0.00018 26 4YY -0.00308 0.00000 0.00000 0.00000 0.00006 27 4ZZ -0.01405 0.00000 0.00000 0.00000 0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00018 27 4ZZ 0.00001 0.00261 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00198 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00198 Gross orbital populations: 1 1 1 C 1S 1.99318 2 2S 0.88435 3 2PX 0.32287 4 2PY 0.32287 5 2PZ 0.77311 6 3S 0.99179 7 3PX 0.17834 8 3PY 0.17834 9 3PZ 0.11630 10 4XX -0.02102 11 4YY -0.02102 12 4ZZ -0.00142 13 4XY 0.00000 14 4XZ 0.01503 15 4YZ 0.01503 16 2 O 1S 1.99294 17 2S 0.95514 18 2PX 0.89827 19 2PY 0.89827 20 2PZ 0.97876 21 3S 0.96740 22 3PX 0.57676 23 3PY 0.57676 24 3PZ 0.39944 25 4XX -0.00690 26 4YY -0.00690 27 4ZZ 0.00486 28 4XY 0.00000 29 4XZ 0.00874 30 4YZ 0.00874 Condensed to atoms (all electrons): 1 2 1 C 5.267607 0.480125 2 O 0.480125 7.772142 Mulliken charges: 1 1 C 0.252267 2 O -0.252267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252267 2 O -0.252267 Electronic spatial extent (au): = 43.3063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3395 Tot= 0.3395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1145 YY= -10.1145 ZZ= -11.9409 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6088 YY= 0.6088 ZZ= -1.2176 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.8514 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0529 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0529 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.1987 YYYY= -8.1987 ZZZZ= -39.4318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7329 XXZZ= -7.3375 YYZZ= -7.3375 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.018476320114D+01 E-N=-3.058053840970D+02 KE= 1.118906339028D+02 Symmetry A1 KE= 1.038871019371D+02 Symmetry A2 KE=-6.191282847162D-51 Symmetry B1 KE= 4.001765982831D+00 Symmetry B2 KE= 4.001765982831D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.259134 29.034573 2 O -10.340113 15.892066 3 O -1.093226 2.745630 4 O -0.571020 2.512048 5 O -0.430263 2.000883 6 O -0.430263 2.000883 7 O -0.380758 1.759234 8 V -0.064760 1.823660 9 V -0.064760 1.823660 10 V 0.236497 1.578430 11 V 0.513828 1.951928 12 V 0.513828 1.951928 13 V 0.565215 1.967375 14 V 0.589257 3.126927 15 V 0.814186 2.550936 16 V 0.912959 3.420571 17 V 0.912959 3.420571 18 V 1.323616 2.576400 19 V 1.468736 2.716716 20 V 1.468736 2.716716 21 V 1.519506 2.634484 22 V 1.519506 2.634484 23 V 1.884428 3.005198 24 V 1.884428 3.005198 25 V 2.181085 4.106768 26 V 2.469274 3.711451 27 V 2.469274 3.711451 28 V 2.806416 4.855856 29 V 3.570881 10.067134 30 V 3.876627 9.651141 Total kinetic energy from orbitals= 1.118906339028D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: co Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99989 -10.24662 2 C 1 S Val( 2S) 1.72409 -0.49522 3 C 1 S Ryd( 3S) 0.01738 0.71358 4 C 1 S Ryd( 4S) 0.00003 3.80826 5 C 1 px Val( 2p) 0.44744 -0.12921 6 C 1 px Ryd( 3p) 0.00026 0.50986 7 C 1 py Val( 2p) 0.44744 -0.12921 8 C 1 py Ryd( 3p) 0.00026 0.50986 9 C 1 pz Val( 2p) 0.81141 0.01280 10 C 1 pz Ryd( 3p) 0.00931 0.54563 11 C 1 dxy Ryd( 3d) 0.00000 1.67849 12 C 1 dxz Ryd( 3d) 0.00180 2.15584 13 C 1 dyz Ryd( 3d) 0.00180 2.15584 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.67849 15 C 1 dz2 Ryd( 3d) 0.00194 2.38318 16 O 2 S Cor( 1S) 1.99988 -19.05644 17 O 2 S Val( 2S) 1.80096 -1.01400 18 O 2 S Ryd( 3S) 0.00339 1.63354 19 O 2 S Ryd( 4S) 0.00012 3.05315 20 O 2 px Val( 2p) 1.54595 -0.34044 21 O 2 px Ryd( 3p) 0.00001 0.90881 22 O 2 py Val( 2p) 1.54595 -0.34044 23 O 2 py Ryd( 3p) 0.00001 0.90881 24 O 2 pz Val( 2p) 1.62200 -0.38717 25 O 2 pz Ryd( 3p) 0.00031 1.04377 26 O 2 dxy Ryd( 3d) 0.00000 1.72544 27 O 2 dxz Ryd( 3d) 0.00454 1.76492 28 O 2 dyz Ryd( 3d) 0.00454 1.76492 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.72544 30 O 2 dz2 Ryd( 3d) 0.00928 2.32505 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.53696 1.99989 3.43038 0.03277 5.46304 O 2 -0.53696 1.99988 6.51486 0.02223 8.53696 ======================================================================= * Total * 0.00000 3.99978 9.94523 0.05499 14.00000 Natural Population -------------------------------------------------------- Core 3.99978 ( 99.9944% of 4) Valence 9.94523 ( 99.4523% of 10) Natural Minimal Basis 13.94501 ( 99.6072% of 14) Natural Rydberg Basis 0.05499 ( 0.3928% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.72)2p( 1.71)3S( 0.02)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.80)2p( 4.71)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.99442 0.00558 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99978 ( 99.994% of 4) Valence Lewis 9.99465 ( 99.946% of 10) ================== ============================ Total Lewis 13.99442 ( 99.960% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00558 ( 0.040% of 14) ================== ============================ Total non-Lewis 0.00558 ( 0.040% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - O 2 ( 27.99%) 0.5291* C 1 s( 20.91%)p 3.77( 78.82%)d 0.01( 0.27%) 0.0000 0.4266 -0.1645 -0.0018 0.0000 0.0000 0.0000 0.0000 0.8833 0.0900 0.0000 0.0000 0.0000 0.0000 0.0519 ( 72.01%) 0.8486* O 2 s( 34.87%)p 1.85( 64.57%)d 0.02( 0.56%) 0.0000 0.5891 -0.0406 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.8035 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0752 2. (2.00000) BD ( 2) C 1 - O 2 ( 22.47%) 0.4741* C 1 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0632 0.0000 0.0000 0.0000 ( 77.53%) 0.8805* O 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0541 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) C 1 - O 2 ( 22.47%) 0.4741* C 1 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0240 0.0000 0.0000 0.0000 0.0000 0.0632 0.0000 0.0000 ( 77.53%) 0.8805* O 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0541 0.0000 0.0000 4. (1.99989) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99988) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99941) LP ( 1) C 1 s( 81.18%)p 0.23( 18.80%)d 0.00( 0.02%) 0.0000 0.9007 0.0217 0.0003 0.0000 0.0000 0.0000 0.0000 -0.4328 0.0259 0.0000 0.0000 0.0000 0.0000 -0.0145 7. (1.99523) LP ( 1) O 2 s( 65.26%)p 0.53( 34.70%)d 0.00( 0.04%) -0.0002 0.8076 0.0214 0.0007 0.0000 0.0000 0.0000 0.0000 0.5890 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0212 8. (0.00488) RY*( 1) C 1 s( 27.59%)p 2.62( 72.40%)d 0.00( 0.01%) 0.0000 0.0801 0.5144 -0.0701 0.0000 0.0000 0.0000 0.0000 0.1420 -0.8389 0.0000 0.0000 0.0000 0.0000 0.0076 9. (0.00000) RY*( 2) C 1 s( 99.64%)p 0.00( 0.36%)d 0.00( 0.00%) 10. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00001) RY*( 5) C 1 s( 70.66%)p 0.42( 29.33%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00001) RY*(10) C 1 s( 0.01%)p19.93( 0.28%)d99.99( 99.70%) 18. (0.00065) RY*( 1) O 2 s( 32.93%)p 0.85( 28.02%)d 1.19( 39.05%) 0.0000 0.0229 0.4148 -0.3958 0.0000 0.0000 0.0000 0.0000 -0.0678 0.5250 0.0000 0.0000 0.0000 0.0000 -0.6249 19. (0.00003) RY*( 2) O 2 s( 58.25%)p 0.72( 41.72%)d 0.00( 0.03%) 20. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) O 2 s( 86.42%)p 0.16( 13.55%)d 0.00( 0.03%) 23. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 25. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 26. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) O 2 s( 22.27%)p 0.78( 17.45%)d 2.71( 60.28%) 28. (0.00000) BD*( 1) C 1 - O 2 ( 72.01%) 0.8486* C 1 s( 20.91%)p 3.77( 78.82%)d 0.01( 0.27%) ( 27.99%) -0.5291* O 2 s( 34.87%)p 1.85( 64.57%)d 0.02( 0.56%) 29. (0.00000) BD*( 2) C 1 - O 2 ( 77.53%) 0.8805* C 1 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) ( 22.47%) -0.4741* O 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 30. (0.00000) BD*( 3) C 1 - O 2 ( 77.53%) 0.8805* C 1 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) ( 22.47%) -0.4741* O 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 8. RY*( 1) C 1 0.52 1.63 0.026 4. CR ( 1) C 1 / 18. RY*( 1) O 2 0.59 12.31 0.076 5. CR ( 1) O 2 / 8. RY*( 1) C 1 2.78 19.68 0.209 6. LP ( 1) C 1 / 18. RY*( 1) O 2 1.19 2.58 0.049 7. LP ( 1) O 2 / 8. RY*( 1) C 1 5.68 1.43 0.081 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO) 1. BD ( 1) C 1 - O 2 2.00000 -1.01093 8(g) 2. BD ( 2) C 1 - O 2 2.00000 -0.43026 3. BD ( 3) C 1 - O 2 2.00000 -0.43026 4. CR ( 1) C 1 1.99989 -10.24669 18(v) 5. CR ( 1) O 2 1.99988 -19.05695 8(v) 6. LP ( 1) C 1 1.99941 -0.51021 18(v) 7. LP ( 1) O 2 1.99523 -0.81234 8(v) 8. RY*( 1) C 1 0.00488 0.62198 9. RY*( 2) C 1 0.00000 3.77036 10. RY*( 3) C 1 0.00000 0.51390 11. RY*( 4) C 1 0.00000 0.51390 12. RY*( 5) C 1 0.00001 0.62483 13. RY*( 6) C 1 0.00000 1.67849 14. RY*( 7) C 1 0.00000 2.14801 15. RY*( 8) C 1 0.00000 2.14801 16. RY*( 9) C 1 0.00000 1.67849 17. RY*( 10) C 1 0.00001 2.36831 18. RY*( 1) O 2 0.00065 2.06681 19. RY*( 2) O 2 0.00003 1.86294 20. RY*( 3) O 2 0.00000 0.90897 21. RY*( 4) O 2 0.00000 0.90897 22. RY*( 5) O 2 0.00000 1.23031 23. RY*( 6) O 2 0.00000 1.72544 24. RY*( 7) O 2 0.00000 1.76620 25. RY*( 8) O 2 0.00000 1.76620 26. RY*( 9) O 2 0.00000 1.72544 27. RY*( 10) O 2 0.00001 2.89008 28. BD*( 1) C 1 - O 2 0.00000 0.52103 29. BD*( 2) C 1 - O 2 0.00000 -0.03704 30. BD*( 3) C 1 - O 2 0.00000 -0.03704 ------------------------------- Total Lewis 13.99442 ( 99.9602%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00558 ( 0.0398%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 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 0.000000000 0.000000000 0.191095697 2 8 0.000000000 0.000000000 -0.191095697 ------------------------------------------------------------------- Cartesian Forces: Max 0.191095697 RMS 0.110329152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.191095697 RMS 0.191095697 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 0.80209 ITU= 0 Eigenvalues --- 0.80209 RFO step: Lambda=-4.32012743D-02 EMin= 8.02087805D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.02607141 Iteration 2 RMS(Cart)= 0.01843527 RMS(Int)= 0.00000000 Iteration 3 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 2.37803 -0.19110 0.00000 -0.22607 -0.22607 2.15196 Item Value Threshold Converged? Maximum Force 0.191096 0.000450 NO RMS Force 0.191096 0.000300 NO Maximum Displacement 0.113036 0.001800 NO RMS Displacement 0.159857 0.001200 NO Predicted change in Energy=-2.270461D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.659270 2 8 0 0.000000 0.000000 0.479498 --------------------------------------------------------------------- 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 -0.650725 2 8 0 0.000000 0.000000 0.488043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.8411085 56.8411085 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.3052478033 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. NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\Documents\1styearlab\helin_co_optf.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 (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=994383. 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) = -113.309451583 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0088 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 0.000000000 0.000000000 0.001981441 2 8 0.000000000 0.000000000 -0.001981441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001981441 RMS 0.001143985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001981441 RMS 0.001981441 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= -2.50D-02 DEPred=-2.27D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 5.0454D-01 6.7821D-01 Trust test= 1.10D+00 RLast= 2.26D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.83652 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.83652 RFO step: Lambda= 0.00000000D+00 EMin= 8.36524412D-01 Quartic linear search produced a step of 0.00705. Iteration 1 RMS(Cart)= 0.00112747 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 2.15196 -0.00198 -0.00159 0.00000 -0.00159 2.15037 Item Value Threshold Converged? Maximum Force 0.001981 0.000450 NO RMS Force 0.001981 0.000300 NO Maximum Displacement 0.000797 0.001800 YES RMS Displacement 0.001127 0.001200 YES Predicted change in Energy=-2.095996D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.658848 2 8 0 0.000000 0.000000 0.479076 --------------------------------------------------------------------- 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 -0.650243 2 8 0 0.000000 0.000000 0.487682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9254346 56.9254346 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.3217870484 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. NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\Documents\1styearlab\helin_co_optf.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 (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=994383. 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) = -113.309453139 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0087 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 0.000000000 0.000000000 -0.000031625 2 8 0.000000000 0.000000000 0.000031625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031625 RMS 0.000018259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031625 RMS 0.000031625 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= -1.56D-06 DEPred=-2.10D-06 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-03 DXNew= 8.4853D-01 4.7835D-03 Trust test= 7.42D-01 RLast= 1.59D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.26252 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.26252 RFO step: Lambda= 0.00000000D+00 EMin= 1.26251664D+00 Quartic linear search produced a step of -0.01566. Iteration 1 RMS(Cart)= 0.00001766 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 2.15037 0.00003 0.00002 0.00000 0.00002 2.15039 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-3.960922D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.658848 2 8 0 0.000000 0.000000 0.479076 --------------------------------------------------------------------- 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 -0.650243 2 8 0 0.000000 0.000000 0.487682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9254346 56.9254346 ********************************************************************** 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) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.25805 -10.30433 -1.15791 -0.57004 -0.46743 Alpha occ. eigenvalues -- -0.46743 -0.37145 Alpha virt. eigenvalues -- -0.02177 -0.02177 0.26241 0.51174 0.51174 Alpha virt. eigenvalues -- 0.57521 0.74925 0.79954 0.91633 0.91633 Alpha virt. eigenvalues -- 1.37167 1.47906 1.47906 1.54043 1.54043 Alpha virt. eigenvalues -- 1.94254 1.94254 2.39582 2.59906 2.59906 Alpha virt. eigenvalues -- 2.94967 3.67316 3.90055 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25805 -10.30433 -1.15791 -0.57004 -0.46743 1 1 C 1S 0.00005 0.99281 -0.11557 0.13531 0.00000 2 2S 0.00030 0.04861 0.22354 -0.30071 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.31546 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00042 0.00411 0.21702 -0.11009 0.00000 6 3S -0.00358 -0.00218 0.04930 -0.22834 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.12737 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00220 0.00091 -0.01533 0.01402 0.00000 10 4XX 0.00008 -0.01024 -0.02263 0.01276 0.00000 11 4YY 0.00008 -0.01024 -0.02263 0.01276 0.00000 12 4ZZ -0.00105 -0.00795 0.03014 0.00662 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.03942 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.99277 -0.00039 -0.20165 -0.11653 0.00000 17 2S 0.02595 0.00034 0.44557 0.26109 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.56457 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00130 0.00030 -0.17831 0.48998 0.00000 21 3S 0.01347 -0.00427 0.35913 0.44946 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.33951 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00165 0.00360 -0.04039 0.23141 0.00000 25 4XX -0.00812 0.00035 -0.00603 0.00224 0.00000 26 4YY -0.00812 0.00035 -0.00603 0.00224 0.00000 27 4ZZ -0.00732 -0.00104 0.01132 -0.03606 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03369 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.46743 -0.37145 -0.02177 -0.02177 0.26241 1 1 C 1S 0.00000 -0.14607 0.00000 0.00000 0.03369 2 2S 0.00000 0.27415 0.00000 0.00000 0.07764 3 2PX 0.00000 0.00000 0.55243 0.00000 0.00000 4 2PY 0.31546 0.00000 0.00000 0.55243 0.00000 5 2PZ 0.00000 -0.44417 0.00000 0.00000 -0.16170 6 3S 0.00000 0.61932 0.00000 0.00000 -2.06873 7 3PX 0.00000 0.00000 0.60169 0.00000 0.00000 8 3PY 0.12737 0.00000 0.00000 0.60169 0.00000 9 3PZ 0.00000 -0.13934 0.00000 0.00000 -1.92678 10 4XX 0.00000 0.00549 0.00000 0.00000 0.00227 11 4YY 0.00000 0.00549 0.00000 0.00000 0.00227 12 4ZZ 0.00000 -0.04443 0.00000 0.00000 0.00715 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01025 0.00000 0.00000 15 4YZ 0.03942 0.00000 0.00000 -0.01025 0.00000 16 2 O 1S 0.00000 0.01099 0.00000 0.00000 -0.10928 17 2S 0.00000 -0.03932 0.00000 0.00000 0.14451 18 2PX 0.00000 0.00000 -0.40923 0.00000 0.00000 19 2PY 0.56457 0.00000 0.00000 -0.40923 0.00000 20 2PZ 0.00000 0.28352 0.00000 0.00000 -0.11460 21 3S 0.00000 -0.00318 0.00000 0.00000 2.27740 22 3PX 0.00000 0.00000 -0.43448 0.00000 0.00000 23 3PY 0.33951 0.00000 0.00000 -0.43448 0.00000 24 3PZ 0.00000 0.14869 0.00000 0.00000 -0.87853 25 4XX 0.00000 0.00066 0.00000 0.00000 -0.06157 26 4YY 0.00000 0.00066 0.00000 0.00000 -0.06157 27 4ZZ 0.00000 -0.00605 0.00000 0.00000 0.02030 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01019 0.00000 0.00000 30 4YZ -0.03369 0.00000 0.00000 -0.01019 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.51174 0.51174 0.57521 0.74925 0.79954 1 1 C 1S 0.00000 0.00000 0.05204 -0.04714 0.07190 2 2S 0.00000 0.00000 -1.09142 1.00009 0.34629 3 2PX -0.99807 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.99807 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.65481 0.89298 -0.16393 6 3S 0.00000 0.00000 1.55223 -0.43489 -0.02470 7 3PX 1.15230 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.15230 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.47715 -0.48006 0.12592 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-0.00048 -0.00256 0.00000 0.00000 0.00000 27 4ZZ -0.00036 -0.00473 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.66239 22 3PX 0.00000 0.23053 23 3PY 0.00000 0.00000 0.23053 24 3PZ 0.00000 0.00000 0.00000 0.15461 25 4XX -0.00178 0.00000 0.00000 0.00000 0.00022 26 4YY -0.00178 0.00000 0.00000 0.00000 0.00007 27 4ZZ -0.01708 0.00000 0.00000 0.00000 -0.00006 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00022 27 4ZZ -0.00006 0.00304 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00227 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Gross orbital populations: 1 1 1 C 1S 1.99324 2 2S 0.84607 3 2PX 0.36009 4 2PY 0.36009 5 2PZ 0.83710 6 3S 1.00655 7 3PX 0.15428 8 3PY 0.15428 9 3PZ 0.11102 10 4XX -0.02039 11 4YY -0.02039 12 4ZZ 0.00105 13 4XY 0.00000 14 4XZ 0.02132 15 4YZ 0.02132 16 2 O 1S 1.99279 17 2S 0.94232 18 2PX 0.90507 19 2PY 0.90507 20 2PZ 1.04437 21 3S 0.91400 22 3PX 0.54794 23 3PY 0.54794 24 3PZ 0.36245 25 4XX -0.00623 26 4YY -0.00623 27 4ZZ 0.00228 28 4XY 0.00000 29 4XZ 0.01130 30 4YZ 0.01130 Condensed to atoms (all electrons): 1 2 1 C 5.251715 0.573919 2 O 0.573919 7.600446 Mulliken charges: 1 1 C 0.174366 2 O -0.174366 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174366 2 O -0.174366 Electronic spatial extent (au): = 39.4000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0599 Tot= 0.0599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8673 YY= -9.8673 ZZ= -11.9357 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6895 YY= 0.6895 ZZ= -1.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7299 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0709 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0709 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8298 YYYY= -7.8298 ZZZZ= -34.3616 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6099 XXZZ= -6.4990 YYZZ= -6.4990 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232178704843D+01 E-N=-3.103261377750D+02 KE= 1.123290966459D+02 Symmetry A1 KE= 1.042144266594D+02 Symmetry A2 KE=-1.100672506162D-50 Symmetry B1 KE= 4.057334993225D+00 Symmetry B2 KE= 4.057334993225D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.258055 29.028255 2 O -10.304329 15.884164 3 O -1.157907 2.883884 4 O -0.570043 2.660407 5 O -0.467430 2.028667 6 O -0.467430 2.028667 7 O -0.371450 1.650504 8 V -0.021771 1.825947 9 V -0.021771 1.825947 10 V 0.262411 1.175331 11 V 0.511736 1.937608 12 V 0.511736 1.937608 13 V 0.575210 1.929637 14 V 0.749245 3.121633 15 V 0.799540 3.048898 16 V 0.916332 3.373108 17 V 0.916332 3.373108 18 V 1.371668 2.587745 19 V 1.479060 2.600445 20 V 1.479060 2.600445 21 V 1.540430 2.905072 22 V 1.540430 2.905072 23 V 1.942538 3.074634 24 V 1.942538 3.074634 25 V 2.395817 4.728438 26 V 2.599061 3.880881 27 V 2.599061 3.880881 28 V 2.949667 5.333667 29 V 3.673162 10.337740 30 V 3.900554 9.742036 Total kinetic energy from orbitals= 1.123290966459D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: co Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99982 -10.16974 2 C 1 S Val( 2S) 1.66517 -0.45229 3 C 1 S Ryd( 3S) 0.01976 0.77215 4 C 1 S Ryd( 4S) 0.00006 3.77601 5 C 1 px Val( 2p) 0.46235 -0.09533 6 C 1 px Ryd( 3p) 0.00002 0.50622 7 C 1 py Val( 2p) 0.46235 -0.09533 8 C 1 py Ryd( 3p) 0.00002 0.50622 9 C 1 pz Val( 2p) 0.86673 0.08579 10 C 1 pz Ryd( 3p) 0.01141 0.57528 11 C 1 dxy Ryd( 3d) 0.00000 1.72088 12 C 1 dxz Ryd( 3d) 0.00201 2.32039 13 C 1 dyz Ryd( 3d) 0.00201 2.32039 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72088 15 C 1 dz2 Ryd( 3d) 0.00201 2.49429 16 O 2 S Cor( 1S) 1.99983 -18.99797 17 O 2 S Val( 2S) 1.73885 -1.01701 18 O 2 S Ryd( 3S) 0.00518 1.76712 19 O 2 S Ryd( 4S) 0.00014 3.09000 20 O 2 px Val( 2p) 1.52910 -0.35042 21 O 2 px Ryd( 3p) 0.00003 0.91041 22 O 2 py Val( 2p) 1.52910 -0.35042 23 O 2 py Ryd( 3p) 0.00003 0.91041 24 O 2 pz Val( 2p) 1.67617 -0.42222 25 O 2 pz Ryd( 3p) 0.00101 1.07651 26 O 2 dxy Ryd( 3d) 0.00000 1.70072 27 O 2 dxz Ryd( 3d) 0.00648 1.78709 28 O 2 dyz Ryd( 3d) 0.00648 1.78709 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.70072 30 O 2 dz2 Ryd( 3d) 0.01389 2.43758 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.50628 1.99982 3.45660 0.03730 5.49372 O 2 -0.50628 1.99983 6.47321 0.03324 8.50628 ======================================================================= * Total * 0.00000 3.99965 9.92982 0.07054 14.00000 Natural Population -------------------------------------------------------- Core 3.99965 ( 99.9912% of 4) Valence 9.92982 ( 99.2982% of 10) Natural Minimal Basis 13.92946 ( 99.4962% of 14) Natural Rydberg Basis 0.07054 ( 0.5038% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.67)2p( 1.79)3S( 0.02)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.74)2p( 4.73)3S( 0.01)3d( 0.03) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.99082 0.00918 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99965 ( 99.991% of 4) Valence Lewis 9.99117 ( 99.912% of 10) ================== ============================ Total Lewis 13.99082 ( 99.934% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00918 ( 0.066% of 14) ================== ============================ Total non-Lewis 0.00918 ( 0.066% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - O 2 ( 27.97%) 0.5288* C 1 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) 0.0000 0.4683 -0.1695 0.0033 0.0000 0.0000 0.0000 0.0000 0.8613 -0.0861 0.0000 0.0000 0.0000 0.0000 0.0517 ( 72.03%) 0.8487* O 2 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) 0.0000 0.6740 -0.0448 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.7319 0.0182 0.0000 0.0000 0.0000 0.0000 0.0880 2. (2.00000) BD ( 2) C 1 - O 2 ( 23.22%) 0.4819* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 0.0000 ( 76.78%) 0.8762* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) C 1 - O 2 ( 23.22%) 0.4819* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 ( 76.78%) 0.8762* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 4. (1.99982) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99983) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99838) LP ( 1) C 1 s( 77.25%)p 0.29( 22.73%)d 0.00( 0.02%) -0.0001 0.8785 0.0251 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.4754 -0.0357 0.0000 0.0000 0.0000 0.0000 -0.0158 7. (1.99279) LP ( 1) O 2 s( 54.50%)p 0.83( 45.39%)d 0.00( 0.11%) -0.0002 0.7377 0.0296 0.0016 0.0000 0.0000 0.0000 0.0000 0.6737 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0327 8. (0.00737) RY*( 1) C 1 s( 34.22%)p 1.92( 65.78%)d 0.00( 0.00%) 0.0000 0.0929 0.5719 0.0805 0.0000 0.0000 0.0000 0.0000 0.1417 0.7985 0.0000 0.0000 0.0000 0.0000 -0.0017 9. (0.00002) RY*( 2) C 1 s( 63.77%)p 0.57( 36.23%)d 0.00( 0.00%) 10. (0.00001) RY*( 3) C 1 s( 0.92%)p 0.32( 0.30%)d99.99( 98.79%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 99.03%)p 0.00( 0.05%)d 0.01( 0.92%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00173) RY*( 1) O 2 s( 37.60%)p 0.75( 28.31%)d 0.91( 34.08%) 0.0000 0.0336 0.5611 -0.2452 0.0000 0.0000 0.0000 0.0000 -0.0858 -0.5252 0.0000 0.0000 0.0000 0.0000 -0.5838 19. (0.00004) RY*( 2) O 2 s( 65.63%)p 0.44( 28.65%)d 0.09( 5.72%) 20. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) O 2 s( 92.45%)p 0.06( 5.83%)d 0.02( 1.72%) 23. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 25. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 26. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) O 2 s( 4.19%)p 9.13( 38.22%)d13.76( 57.60%) 28. (0.00000) BD*( 1) C 1 - O 2 ( 72.03%) 0.8487* C 1 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) ( 27.97%) -0.5288* O 2 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) 29. (0.00000) BD*( 2) C 1 - O 2 ( 76.78%) 0.8762* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) ( 23.22%) -0.4819* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 30. (0.00000) BD*( 3) C 1 - O 2 ( 76.78%) 0.8762* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) ( 23.22%) -0.4819* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 8. RY*( 1) C 1 0.78 1.93 0.035 4. CR ( 1) C 1 / 18. RY*( 1) O 2 1.16 12.01 0.105 5. CR ( 1) O 2 / 8. RY*( 1) C 1 3.96 19.71 0.250 6. LP ( 1) C 1 / 18. RY*( 1) O 2 2.92 2.33 0.074 7. LP ( 1) O 2 / 8. RY*( 1) C 1 8.73 1.49 0.102 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO) 1. BD ( 1) C 1 - O 2 2.00000 -1.21549 8(g) 2. BD ( 2) C 1 - O 2 2.00000 -0.46743 3. BD ( 3) C 1 - O 2 2.00000 -0.46743 4. CR ( 1) C 1 1.99982 -10.16991 18(v) 5. CR ( 1) O 2 1.99983 -18.99871 8(v) 6. LP ( 1) C 1 1.99838 -0.49151 18(v) 7. LP ( 1) O 2 1.99279 -0.77436 8(v) 8. RY*( 1) C 1 0.00737 0.71294 9. RY*( 2) C 1 0.00002 0.73107 10. RY*( 3) C 1 0.00001 2.52718 11. RY*( 4) C 1 0.00000 0.50785 12. RY*( 5) C 1 0.00000 3.54897 13. RY*( 6) C 1 0.00000 1.72088 14. RY*( 7) C 1 0.00000 2.31072 15. RY*( 8) C 1 0.00000 2.31072 16. RY*( 9) C 1 0.00000 1.72088 17. RY*( 10) C 1 0.00000 0.50785 18. RY*( 1) O 2 0.00173 1.84154 19. RY*( 2) O 2 0.00004 2.00219 20. RY*( 3) O 2 0.00000 0.91074 21. RY*( 4) O 2 0.00000 0.91074 22. RY*( 5) O 2 0.00000 1.95338 23. RY*( 6) O 2 0.00000 1.70072 24. RY*( 7) O 2 0.00000 1.78881 25. RY*( 8) O 2 0.00000 1.78881 26. RY*( 9) O 2 0.00000 1.70072 27. RY*( 10) O 2 0.00001 2.56860 28. BD*( 1) C 1 - O 2 0.00000 0.77960 29. BD*( 2) C 1 - O 2 0.00000 0.02766 30. BD*( 3) C 1 - O 2 0.00000 0.02766 ------------------------------- Total Lewis 13.99082 ( 99.9344%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00918 ( 0.0656%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-005|FOpt|RB3LYP|6-31G(d,p)|C1O1|HW7018| 14-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine pop=(full,nbo)||co||0,1|C,0.,0.,-0.6588479073|O,0.,0.,0 .4790764873||Version=EM64W-G09RevD.01|State=1-SG|HF=-113.3094531|RMSD= 3.800e-009|RMSF=1.826e-005|Dipole=0.,0.,0.0235756|Quadrupole=0.5126013 ,0.5126013,-1.0252025,0.,0.,0.|PG=C*V [C*(C1O1)]||@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 13:01:19 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=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=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Documents\1styearlab\helin_co_optf.chk" -- co -- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,-0.6588479073 O,0,0.,0.,0.4790764873 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 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 6 0 0.000000 0.000000 -0.658848 2 8 0 0.000000 0.000000 0.479076 --------------------------------------------------------------------- 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 -0.650243 2 8 0 0.000000 0.000000 0.487682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9254346 56.9254346 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.3217870484 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. NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\Documents\1styearlab\helin_co_optf.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) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=994383. 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) = -113.309453139 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 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=970380. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.79D-15 1.11D-08 XBig12= 1.13D+01 2.15D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.79D-15 1.11D-08 XBig12= 6.13D+00 1.24D+00. 6 vectors produced by pass 2 Test12= 1.79D-15 1.11D-08 XBig12= 3.73D-02 6.19D-02. 6 vectors produced by pass 3 Test12= 1.79D-15 1.11D-08 XBig12= 6.71D-04 1.71D-02. 6 vectors produced by pass 4 Test12= 1.79D-15 1.11D-08 XBig12= 1.16D-06 4.80D-04. 6 vectors produced by pass 5 Test12= 1.79D-15 1.11D-08 XBig12= 1.67D-09 1.34D-05. 1 vectors produced by pass 6 Test12= 1.79D-15 1.11D-08 XBig12= 2.47D-12 8.11D-07. 1 vectors produced by pass 7 Test12= 1.79D-15 1.11D-08 XBig12= 1.44D-15 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 9.52 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) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. 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2PY 0.00000 0.00000 0.00000 0.04087 0.00000 20 2PZ -0.00281 0.05186 0.00000 0.00000 0.13315 21 3S 0.00243 -0.04663 0.00000 0.00000 0.02118 22 3PX 0.00000 0.00000 0.06800 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06800 0.00000 24 3PZ -0.00588 0.04552 0.00000 0.00000 0.04675 25 4XX 0.00001 -0.00061 0.00000 0.00000 -0.00082 26 4YY 0.00001 -0.00061 0.00000 0.00000 -0.00082 27 4ZZ -0.00169 0.01069 0.00000 0.00000 0.00847 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00639 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00639 0.00000 6 7 8 9 10 6 3S 0.87628 7 3PX 0.00000 0.03245 8 3PY 0.00000 0.00000 0.03245 9 3PZ 0.00000 0.00000 0.00000 0.03970 10 4XX -0.00076 0.00000 0.00000 0.00000 0.00162 11 4YY -0.00076 0.00000 0.00000 0.00000 0.00054 12 4ZZ -0.03467 0.00000 0.00000 0.00000 -0.00051 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00222 0.00000 0.00000 -0.00044 0.00001 17 2S -0.03917 0.00000 0.00000 0.00213 -0.00099 18 2PX 0.00000 0.02457 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.02457 0.00000 0.00000 20 2PZ -0.01657 0.00000 0.00000 0.00362 -0.00218 21 3S -0.10324 0.00000 0.00000 0.00156 -0.00130 22 3PX 0.00000 0.04997 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04997 0.00000 0.00000 24 3PZ -0.03802 0.00000 0.00000 -0.00077 -0.00427 25 4XX -0.00025 0.00000 0.00000 0.00005 0.00005 26 4YY -0.00025 0.00000 0.00000 0.00005 0.00002 27 4ZZ 0.00427 0.00000 0.00000 0.00015 -0.00036 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00151 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00151 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00162 12 4ZZ -0.00051 0.00598 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00311 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 16 2 O 1S 0.00001 -0.00142 0.00000 0.00000 0.00000 17 2S -0.00099 0.01396 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00990 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00990 20 2PZ -0.00218 0.01172 0.00000 0.00000 0.00000 21 3S -0.00130 0.01251 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00718 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00718 24 3PZ -0.00427 0.00554 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00009 0.00000 0.00000 0.00000 26 4YY 0.00005 -0.00009 0.00000 0.00000 0.00000 27 4ZZ -0.00036 0.00038 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00113 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 16 17 18 19 20 16 2 O 1S 2.07991 17 2S -0.04437 0.53784 18 2PX 0.00000 0.00000 0.63747 19 2PY 0.00000 0.00000 0.00000 0.63747 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70452 21 3S -0.03729 0.42434 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.19226 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.19226 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.16324 25 4XX -0.00048 -0.00256 0.00000 0.00000 0.00000 26 4YY -0.00048 -0.00256 0.00000 0.00000 0.00000 27 4ZZ -0.00036 -0.00473 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.66239 22 3PX 0.00000 0.23053 23 3PY 0.00000 0.00000 0.23053 24 3PZ 0.00000 0.00000 0.00000 0.15461 25 4XX -0.00178 0.00000 0.00000 0.00000 0.00022 26 4YY -0.00178 0.00000 0.00000 0.00000 0.00007 27 4ZZ -0.01708 0.00000 0.00000 0.00000 -0.00006 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00022 27 4ZZ -0.00006 0.00304 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00227 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Gross orbital populations: 1 1 1 C 1S 1.99324 2 2S 0.84607 3 2PX 0.36009 4 2PY 0.36009 5 2PZ 0.83710 6 3S 1.00655 7 3PX 0.15428 8 3PY 0.15428 9 3PZ 0.11102 10 4XX -0.02039 11 4YY -0.02039 12 4ZZ 0.00105 13 4XY 0.00000 14 4XZ 0.02132 15 4YZ 0.02132 16 2 O 1S 1.99279 17 2S 0.94232 18 2PX 0.90507 19 2PY 0.90507 20 2PZ 1.04437 21 3S 0.91400 22 3PX 0.54794 23 3PY 0.54794 24 3PZ 0.36245 25 4XX -0.00623 26 4YY -0.00623 27 4ZZ 0.00228 28 4XY 0.00000 29 4XZ 0.01130 30 4YZ 0.01130 Condensed to atoms (all electrons): 1 2 1 C 5.251715 0.573919 2 O 0.573919 7.600447 Mulliken charges: 1 1 C 0.174366 2 O -0.174366 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174366 2 O -0.174366 APT charges: 1 1 C 0.223139 2 O -0.223139 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.223139 2 O -0.223139 Electronic spatial extent (au): = 39.4000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0599 Tot= 0.0599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8673 YY= -9.8673 ZZ= -11.9357 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6895 YY= 0.6895 ZZ= -1.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7299 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0709 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0709 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8298 YYYY= -7.8298 ZZZZ= -34.3616 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6099 XXZZ= -6.4990 YYZZ= -6.4990 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232178704843D+01 E-N=-3.103261383195D+02 KE= 1.123290968952D+02 Symmetry A1 KE= 1.042144267097D+02 Symmetry A2 KE= 1.197437957245D-50 Symmetry B1 KE= 4.057335092767D+00 Symmetry B2 KE= 4.057335092767D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.258055 29.028255 2 O -10.304329 15.884164 3 O -1.157907 2.883884 4 O -0.570043 2.660407 5 O -0.467430 2.028668 6 O -0.467430 2.028668 7 O -0.371450 1.650504 8 V -0.021771 1.825947 9 V -0.021771 1.825947 10 V 0.262411 1.175331 11 V 0.511736 1.937608 12 V 0.511736 1.937608 13 V 0.575210 1.929637 14 V 0.749245 3.121633 15 V 0.799540 3.048898 16 V 0.916332 3.373108 17 V 0.916332 3.373108 18 V 1.371668 2.587745 19 V 1.479060 2.600445 20 V 1.479060 2.600445 21 V 1.540430 2.905072 22 V 1.540430 2.905072 23 V 1.942538 3.074634 24 V 1.942538 3.074634 25 V 2.395817 4.728438 26 V 2.599061 3.880881 27 V 2.599061 3.880881 28 V 2.949667 5.333667 29 V 3.673162 10.337740 30 V 3.900554 9.742036 Total kinetic energy from orbitals= 1.123290968952D+02 Exact polarizability: 7.981 0.000 7.981 0.000 0.000 12.606 Approx polarizability: 11.027 0.000 11.027 0.000 0.000 23.209 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: co Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99982 -10.16974 2 C 1 S Val( 2S) 1.66517 -0.45229 3 C 1 S Ryd( 3S) 0.01976 0.77215 4 C 1 S Ryd( 4S) 0.00006 3.77601 5 C 1 px Val( 2p) 0.46235 -0.09533 6 C 1 px Ryd( 3p) 0.00002 0.50622 7 C 1 py Val( 2p) 0.46235 -0.09533 8 C 1 py Ryd( 3p) 0.00002 0.50622 9 C 1 pz Val( 2p) 0.86673 0.08579 10 C 1 pz Ryd( 3p) 0.01141 0.57528 11 C 1 dxy Ryd( 3d) 0.00000 1.72088 12 C 1 dxz Ryd( 3d) 0.00201 2.32039 13 C 1 dyz Ryd( 3d) 0.00201 2.32039 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72088 15 C 1 dz2 Ryd( 3d) 0.00201 2.49429 16 O 2 S Cor( 1S) 1.99983 -18.99797 17 O 2 S Val( 2S) 1.73885 -1.01701 18 O 2 S Ryd( 3S) 0.00518 1.76712 19 O 2 S Ryd( 4S) 0.00014 3.09000 20 O 2 px Val( 2p) 1.52910 -0.35042 21 O 2 px Ryd( 3p) 0.00003 0.91041 22 O 2 py Val( 2p) 1.52910 -0.35042 23 O 2 py Ryd( 3p) 0.00003 0.91041 24 O 2 pz Val( 2p) 1.67617 -0.42222 25 O 2 pz Ryd( 3p) 0.00101 1.07651 26 O 2 dxy Ryd( 3d) 0.00000 1.70072 27 O 2 dxz Ryd( 3d) 0.00648 1.78709 28 O 2 dyz Ryd( 3d) 0.00648 1.78709 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.70072 30 O 2 dz2 Ryd( 3d) 0.01389 2.43758 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.50628 1.99982 3.45660 0.03730 5.49372 O 2 -0.50628 1.99983 6.47321 0.03324 8.50628 ======================================================================= * Total * 0.00000 3.99965 9.92982 0.07054 14.00000 Natural Population -------------------------------------------------------- Core 3.99965 ( 99.9912% of 4) Valence 9.92982 ( 99.2982% of 10) Natural Minimal Basis 13.92946 ( 99.4962% of 14) Natural Rydberg Basis 0.07054 ( 0.5038% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.67)2p( 1.79)3S( 0.02)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.74)2p( 4.73)3S( 0.01)3d( 0.03) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.99082 0.00918 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99965 ( 99.991% of 4) Valence Lewis 9.99117 ( 99.912% of 10) ================== ============================ Total Lewis 13.99082 ( 99.934% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00918 ( 0.066% of 14) ================== ============================ Total non-Lewis 0.00918 ( 0.066% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - O 2 ( 27.97%) 0.5288* C 1 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) 0.0000 0.4683 -0.1695 0.0033 0.0000 0.0000 0.0000 0.0000 0.8613 -0.0861 0.0000 0.0000 0.0000 0.0000 0.0517 ( 72.03%) 0.8487* O 2 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) 0.0000 0.6740 -0.0448 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.7319 0.0182 0.0000 0.0000 0.0000 0.0000 0.0880 2. (2.00000) BD ( 2) C 1 - O 2 ( 23.22%) 0.4819* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 0.0000 ( 76.78%) 0.8762* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) C 1 - O 2 ( 23.22%) 0.4819* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 ( 76.78%) 0.8762* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 4. (1.99982) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99983) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99838) LP ( 1) C 1 s( 77.25%)p 0.29( 22.73%)d 0.00( 0.02%) -0.0001 0.8785 0.0251 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.4754 -0.0357 0.0000 0.0000 0.0000 0.0000 -0.0158 7. (1.99279) LP ( 1) O 2 s( 54.50%)p 0.83( 45.39%)d 0.00( 0.11%) -0.0002 0.7377 0.0296 0.0016 0.0000 0.0000 0.0000 0.0000 0.6737 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0327 8. (0.00737) RY*( 1) C 1 s( 34.22%)p 1.92( 65.78%)d 0.00( 0.00%) 0.0000 0.0929 0.5719 0.0805 0.0000 0.0000 0.0000 0.0000 0.1417 0.7985 0.0000 0.0000 0.0000 0.0000 -0.0017 9. (0.00002) RY*( 2) C 1 s( 63.77%)p 0.57( 36.23%)d 0.00( 0.00%) 10. (0.00001) RY*( 3) C 1 s( 0.92%)p 0.32( 0.30%)d99.99( 98.79%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 99.03%)p 0.00( 0.05%)d 0.01( 0.92%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00173) RY*( 1) O 2 s( 37.60%)p 0.75( 28.31%)d 0.91( 34.08%) 0.0000 0.0336 0.5611 -0.2452 0.0000 0.0000 0.0000 0.0000 -0.0858 -0.5252 0.0000 0.0000 0.0000 0.0000 -0.5838 19. (0.00004) RY*( 2) O 2 s( 65.63%)p 0.44( 28.65%)d 0.09( 5.72%) 20. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) O 2 s( 92.45%)p 0.06( 5.83%)d 0.02( 1.72%) 23. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 25. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 26. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) O 2 s( 4.19%)p 9.13( 38.22%)d13.76( 57.60%) 28. (0.00000) BD*( 1) C 1 - O 2 ( 72.03%) 0.8487* C 1 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) ( 27.97%) -0.5288* O 2 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) 29. (0.00000) BD*( 2) C 1 - O 2 ( 76.78%) 0.8762* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) ( 23.22%) -0.4819* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 30. (0.00000) BD*( 3) C 1 - O 2 ( 76.78%) 0.8762* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) ( 23.22%) -0.4819* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 8. RY*( 1) C 1 0.78 1.93 0.035 4. CR ( 1) C 1 / 18. RY*( 1) O 2 1.16 12.01 0.105 5. CR ( 1) O 2 / 8. RY*( 1) C 1 3.96 19.71 0.250 6. LP ( 1) C 1 / 18. RY*( 1) O 2 2.92 2.33 0.074 7. LP ( 1) O 2 / 8. RY*( 1) C 1 8.73 1.49 0.102 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO) 1. BD ( 1) C 1 - O 2 2.00000 -1.21549 8(g) 2. BD ( 2) C 1 - O 2 2.00000 -0.46743 3. BD ( 3) C 1 - O 2 2.00000 -0.46743 4. CR ( 1) C 1 1.99982 -10.16991 18(v) 5. CR ( 1) O 2 1.99983 -18.99871 8(v) 6. LP ( 1) C 1 1.99838 -0.49151 18(v) 7. LP ( 1) O 2 1.99279 -0.77436 8(v) 8. RY*( 1) C 1 0.00737 0.71294 9. RY*( 2) C 1 0.00002 0.73107 10. RY*( 3) C 1 0.00001 2.52718 11. RY*( 4) C 1 0.00000 0.50785 12. RY*( 5) C 1 0.00000 3.54897 13. RY*( 6) C 1 0.00000 1.72088 14. RY*( 7) C 1 0.00000 2.31072 15. RY*( 8) C 1 0.00000 2.31072 16. RY*( 9) C 1 0.00000 1.72088 17. RY*( 10) C 1 0.00000 0.50785 18. RY*( 1) O 2 0.00173 1.84154 19. RY*( 2) O 2 0.00004 2.00219 20. RY*( 3) O 2 0.00000 0.91074 21. RY*( 4) O 2 0.00000 0.91074 22. RY*( 5) O 2 0.00000 1.95338 23. RY*( 6) O 2 0.00000 1.70072 24. RY*( 7) O 2 0.00000 1.78881 25. RY*( 8) O 2 0.00000 1.78881 26. RY*( 9) O 2 0.00000 1.70072 27. RY*( 10) O 2 0.00001 2.56860 28. BD*( 1) C 1 - O 2 0.00000 0.77960 29. BD*( 2) C 1 - O 2 0.00000 0.02766 30. BD*( 3) C 1 - O 2 0.00000 0.02766 ------------------------------- Total Lewis 13.99082 ( 99.9344%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00918 ( 0.0656%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 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 --- -7.7800 -7.7800 0.0007 0.0007 0.0009 2209.1389 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.3747416 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 -- 2209.1389 Red. masses -- 13.4388 Frc consts -- 38.6416 IR Inten -- 67.9587 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 31.70360 31.70360 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) 2.73199 Rotational constant (GHZ): 56.925435 Zero-point vibrational energy 13213.6 (Joules/Mol) 3.15812 (Kcal/Mol) Vibrational temperatures: 3178.45 (Kelvin) Zero-point correction= 0.005033 (Hartree/Particle) Thermal correction to Energy= 0.007393 Thermal correction to Enthalpy= 0.008338 Thermal correction to Gibbs Free Energy= -0.014106 Sum of electronic and zero-point Energies= -113.304420 Sum of electronic and thermal Energies= -113.302060 Sum of electronic and thermal Enthalpies= -113.301115 Sum of electronic and thermal Free Energies= -113.323559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.639 4.973 47.236 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.923 Rotational 0.592 1.987 11.312 Vibrational 3.158 0.005 0.001 Q Log10(Q) Ln(Q) Total Bot 0.307697D+07 6.488123 14.939456 Total V=0 0.635390D+09 8.803040 20.269749 Vib (Bot) 0.484276D-02 -2.314907 -5.330270 Vib (V=0) 0.100002D+01 0.000010 0.000023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582202D+07 6.765074 15.577158 Rotational 0.109133D+03 2.037956 4.692568 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000031655 2 8 0.000000000 0.000000000 0.000031655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031655 RMS 0.000018276 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031655 RMS 0.000031655 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 1.26626 ITU= 0 Eigenvalues --- 1.26626 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001768 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 2.15037 0.00003 0.00000 0.00002 0.00002 2.15039 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-3.956716D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-005|Freq|RB3LYP|6-31G(d,p)|C1O1|HW7018| 14-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||co||0,1|C,0.,0.,-0.6588479073|O,0.,0.,0.4790764873||V ersion=EM64W-G09RevD.01|State=1-SG|HF=-113.3094531|RMSD=1.988e-009|RMS F=1.828e-005|ZeroPoint=0.0050328|Thermal=0.0073935|Dipole=0.,0.,0.0235 753|DipoleDeriv=-0.0109589,0.,0.,0.,-0.0109589,0.,0.,0.,0.6913354,0.01 09589,0.,0.,0.,0.0109589,0.,0.,0.,-0.6913354|Polar=7.9806869,0.,7.9806 869,0.,0.,12.6064919|PG=C*V [C*(C1O1)]|NImag=0||-0.00001570,0.,-0.0000 1570,0.,0.,1.26625596,0.00001570,0.,0.,-0.00001570,0.,0.00001570,0.,0. ,-0.00001570,0.,0.,-1.26625596,0.,0.,1.26625596||0.,0.,0.00003166,0.,0 .,-0.00003166|||@ YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 13:01:45 2019.