Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3680. 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 15-Mar-2019 ****************************************** %chk=H:\Documents\Molecular modeling 2\scm4918_co_optf_pop.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 optimisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -0.63737 O 0. 0. 0.47803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1154 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 -0.637371 2 8 0 0.000000 0.000000 0.478029 --------------------------------------------------------------------- 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 -0.637371 2 8 0 0.000000 0.000000 0.478029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.2477539 59.2477539 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 22.7725533551 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= 1.50D-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) (DLTA) (DLTA) (PI) (PI) (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) = -113.308242316 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0077 ********************************************************************** 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 -- -19.25739 -10.29720 -1.17072 -0.57007 -0.47515 Alpha occ. eigenvalues -- -0.47515 -0.36915 Alpha virt. eigenvalues -- -0.01268 -0.01268 0.26468 0.51105 0.51105 Alpha virt. eigenvalues -- 0.57630 0.77144 0.81441 0.91699 0.91699 Alpha virt. eigenvalues -- 1.38123 1.47147 1.47147 1.55806 1.55806 Alpha virt. eigenvalues -- 1.95505 1.95505 2.44386 2.62327 2.62327 Alpha virt. eigenvalues -- 2.98713 3.69603 3.90731 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25739 -10.29720 -1.17072 -0.57007 -0.47515 1 1 C 1S 0.00005 0.99278 -0.11899 0.13202 0.00000 2 2S 0.00015 0.04913 0.22730 -0.29004 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.31824 5 2PZ -0.00059 0.00439 0.22293 -0.11444 0.00000 6 3S -0.00384 -0.00182 0.04916 -0.21292 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.12292 9 3PZ -0.00232 0.00107 -0.01552 0.01465 0.00000 10 4XX 0.00011 -0.01038 -0.02336 0.01261 0.00000 11 4YY 0.00011 -0.01038 -0.02336 0.01261 0.00000 12 4ZZ -0.00116 -0.00794 0.03028 0.00637 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 0.04037 16 2 O 1S 0.99275 -0.00047 -0.20189 -0.11639 0.00000 17 2S 0.02601 0.00036 0.44319 0.26102 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.56456 20 2PZ -0.00142 0.00029 -0.18348 0.49981 0.00000 21 3S 0.01397 -0.00488 0.34942 0.45261 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.33547 24 3PZ -0.00181 0.00388 -0.03753 0.23473 0.00000 25 4XX -0.00820 0.00035 -0.00637 0.00277 0.00000 26 4YY -0.00820 0.00035 -0.00637 0.00277 0.00000 27 4ZZ -0.00727 -0.00101 0.01188 -0.03670 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 -0.03394 6 7 8 9 10 O O V V V Eigenvalues -- -0.47515 -0.36915 -0.01268 -0.01268 0.26468 1 1 C 1S 0.00000 -0.14741 0.00000 0.00000 0.02753 2 2S 0.00000 0.27535 0.00000 0.00000 0.08031 3 2PX 0.31824 0.00000 0.54795 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.54795 0.00000 5 2PZ 0.00000 -0.44423 0.00000 0.00000 -0.15069 6 3S 0.00000 0.62875 0.00000 0.00000 -2.14059 7 3PX 0.12292 0.00000 0.61733 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.61733 0.00000 9 3PZ 0.00000 -0.13853 0.00000 0.00000 -1.95798 10 4XX 0.00000 0.00587 0.00000 0.00000 0.00375 11 4YY 0.00000 0.00587 0.00000 0.00000 0.00375 12 4ZZ 0.00000 -0.04409 0.00000 0.00000 0.00718 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.04037 0.00000 -0.01044 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01044 0.00000 16 2 O 1S 0.00000 0.01369 0.00000 0.00000 -0.10964 17 2S 0.00000 -0.04363 0.00000 0.00000 0.13696 18 2PX 0.56456 0.00000 -0.41098 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.41098 0.00000 20 2PZ 0.00000 0.27093 0.00000 0.00000 -0.09454 21 3S 0.00000 -0.01287 0.00000 0.00000 2.36481 22 3PX 0.33547 0.00000 -0.44698 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.44698 0.00000 24 3PZ 0.00000 0.13934 0.00000 0.00000 -0.87107 25 4XX 0.00000 0.00137 0.00000 0.00000 -0.06516 26 4YY 0.00000 0.00137 0.00000 0.00000 -0.06516 27 4ZZ 0.00000 -0.00593 0.00000 0.00000 0.02020 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.03394 0.00000 -0.01039 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01039 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.51105 0.51105 0.57630 0.77144 0.81441 1 1 C 1S 0.00000 0.00000 0.05516 -0.00622 -0.08821 2 2S 0.00000 0.00000 -1.06119 1.08400 0.13059 3 2PX -0.99560 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.99560 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.66580 0.70173 0.56551 6 3S 0.00000 0.00000 1.56545 -0.33224 -0.11684 7 3PX 1.14513 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.14513 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.47581 -0.30581 -0.29386 10 4XX 0.00000 0.00000 -0.09790 0.04987 0.12117 11 4YY 0.00000 0.00000 -0.09790 0.04987 0.12117 12 4ZZ 0.00000 0.00000 -0.05927 0.06106 -0.30476 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02666 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.02666 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.01032 0.04393 0.05096 17 2S 0.00000 0.00000 -0.12256 -0.44015 0.23015 18 2PX -0.07115 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.07115 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.13595 -0.16316 0.78618 21 3S 0.00000 0.00000 -0.12777 0.24341 -0.58113 22 3PX -0.04856 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.04856 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.37845 1.22548 -0.56996 25 4XX 0.00000 0.00000 -0.02432 -0.17576 0.06529 26 4YY 0.00000 0.00000 -0.02432 -0.17576 0.06529 27 4ZZ 0.00000 0.00000 -0.06926 -0.00142 0.38761 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.08550 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.08550 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.91699 0.91699 1.38123 1.47147 1.47147 1 1 C 1S 0.00000 0.00000 -0.05049 0.00000 0.00000 2 2S 0.00000 0.00000 -0.16398 0.00000 0.00000 3 2PX 0.00000 0.12185 0.00000 0.00000 0.00000 4 2PY 0.12185 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.13350 0.00000 0.00000 6 3S 0.00000 0.00000 -3.16829 0.00000 0.00000 7 3PX 0.00000 -0.62332 0.00000 0.00000 0.00000 8 3PY -0.62332 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.99385 0.00000 0.00000 10 4XX 0.00000 0.00000 0.12023 0.00000 0.59837 11 4YY 0.00000 0.00000 0.12023 0.00000 -0.59837 12 4ZZ 0.00000 0.00000 -0.20114 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.69093 0.00000 14 4XZ 0.00000 -0.07083 0.00000 0.00000 0.00000 15 4YZ -0.07083 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.09477 0.00000 0.00000 17 2S 0.00000 0.00000 -1.82169 0.00000 0.00000 18 2PX 0.00000 -0.92240 0.00000 0.00000 0.00000 19 2PY -0.92240 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.22262 0.00000 0.00000 21 3S 0.00000 0.00000 5.85128 0.00000 0.00000 22 3PX 0.00000 1.32974 0.00000 0.00000 0.00000 23 3PY 1.32974 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.82738 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.35784 0.00000 0.53299 26 4YY 0.00000 0.00000 -0.35784 0.00000 -0.53299 27 4ZZ 0.00000 0.00000 -0.56577 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.61545 0.00000 29 4XZ 0.00000 0.02320 0.00000 0.00000 0.00000 30 4YZ 0.02320 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.55806 1.55806 1.95505 1.95505 2.44386 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.12539 2 2S 0.00000 0.00000 0.00000 0.00000 0.08016 3 2PX 0.00000 -0.28748 0.00000 0.00000 0.00000 4 2PY -0.28748 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.15524 6 3S 0.00000 0.00000 0.00000 0.00000 0.06059 7 3PX 0.00000 0.13839 0.00000 0.00000 0.00000 8 3PY 0.13839 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.16557 10 4XX 0.00000 0.00000 0.00000 -0.64346 -0.72196 11 4YY 0.00000 0.00000 0.00000 0.64346 -0.72196 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.98768 13 4XY 0.00000 0.00000 -0.74300 0.00000 0.00000 14 4XZ 0.00000 0.62673 0.00000 0.00000 0.00000 15 4YZ 0.62673 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.03137 17 2S 0.00000 0.00000 0.00000 0.00000 -0.84099 18 2PX 0.00000 -0.19563 0.00000 0.00000 0.00000 19 2PY -0.19563 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.73164 21 3S 0.00000 0.00000 0.00000 0.00000 0.75406 22 3PX 0.00000 -0.04528 0.00000 0.00000 0.00000 23 3PY -0.04528 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.58498 25 4XX 0.00000 0.00000 0.00000 0.69857 -0.29128 26 4YY 0.00000 0.00000 0.00000 -0.69857 -0.29128 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.07594 28 4XY 0.00000 0.00000 0.80664 0.00000 0.00000 29 4XZ 0.00000 -0.57739 0.00000 0.00000 0.00000 30 4YZ -0.57739 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.62327 2.62327 2.98713 3.69603 3.90731 1 1 C 1S 0.00000 0.00000 -0.14234 -0.02146 -0.45342 2 2S 0.00000 0.00000 -1.85016 -0.17601 3.00232 3 2PX 0.38641 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.38641 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.61285 0.05842 -0.39294 6 3S 0.00000 0.00000 -1.42247 -2.18874 0.44028 7 3PX 0.31758 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.31758 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.77096 -1.27741 -0.16636 10 4XX 0.00000 0.00000 0.32108 0.03979 -1.65304 11 4YY 0.00000 0.00000 0.32108 0.03979 -1.65304 12 4ZZ 0.00000 0.00000 -0.74470 0.09539 -2.13653 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.09339 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.09339 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.03031 -0.53751 0.00427 17 2S 0.00000 0.00000 -0.47244 -0.25984 0.21605 18 2PX -0.09147 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.09147 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.55459 0.26475 -0.33683 21 3S 0.00000 0.00000 3.06396 6.04399 0.38031 22 3PX -0.56576 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.56576 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.91270 -1.24749 -0.37925 25 4XX 0.00000 0.00000 -0.65126 -1.84809 -0.03175 26 4YY 0.00000 0.00000 -0.65126 -1.84809 -0.03175 27 4ZZ 0.00000 0.00000 1.65847 -1.56680 0.20289 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.11551 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.11551 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.07785 2 2S -0.11430 0.42804 3 2PX 0.00000 0.00000 0.20256 4 2PY 0.00000 0.00000 0.00000 0.20256 5 2PZ 0.05641 -0.07648 0.00000 0.00000 0.52031 6 3S -0.25689 0.49194 0.00000 0.00000 -0.48799 7 3PX 0.00000 0.00000 0.07824 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07824 0.00000 9 3PZ 0.05052 -0.09174 0.00000 0.00000 0.11282 10 4XX -0.01344 -0.01572 0.00000 0.00000 -0.01861 11 4YY -0.01344 -0.01572 0.00000 0.00000 -0.01861 12 4ZZ -0.00829 -0.01499 0.00000 0.00000 0.05115 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02569 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02569 0.00000 16 2 O 1S 0.01245 -0.01647 0.00000 0.00000 -0.07670 17 2S -0.02296 0.02608 0.00000 0.00000 0.17660 18 2PX 0.00000 0.00000 0.35933 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.35933 0.00000 20 2PZ 0.09632 -0.22411 0.00000 0.00000 -0.43691 21 3S 0.03047 -0.11127 0.00000 0.00000 0.06358 22 3PX 0.00000 0.00000 0.21352 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21352 0.00000 24 3PZ 0.03753 -0.07611 0.00000 0.00000 -0.19422 25 4XX 0.00254 -0.00372 0.00000 0.00000 -0.00468 26 4YY 0.00254 -0.00372 0.00000 0.00000 -0.00468 27 4ZZ -0.01278 0.02332 0.00000 0.00000 0.01897 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02161 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02161 0.00000 6 7 8 9 10 6 3S 0.88620 7 3PX 0.00000 0.03022 8 3PY 0.00000 0.00000 0.03022 9 3PZ -0.18196 0.00000 0.00000 0.03931 10 4XX -0.00025 0.00000 0.00000 -0.00055 0.00169 11 4YY -0.00025 0.00000 0.00000 -0.00055 0.00169 12 4ZZ -0.05515 0.00000 0.00000 0.01145 -0.00161 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00992 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00992 0.00000 0.00000 16 2 O 1S 0.03930 0.00000 0.00000 -0.00554 0.00688 17 2S -0.12265 0.00000 0.00000 0.00586 -0.01463 18 2PX 0.00000 0.13879 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.13879 0.00000 0.00000 20 2PZ 0.10983 0.00000 0.00000 -0.05472 0.02435 21 3S -0.17466 0.00000 0.00000 0.00591 -0.00495 22 3PX 0.00000 0.08247 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.08247 0.00000 0.00000 24 3PZ 0.07157 0.00000 0.00000 -0.03054 0.00923 25 4XX -0.00002 0.00000 0.00000 -0.00006 0.00037 26 4YY -0.00002 0.00000 0.00000 -0.00006 0.00037 27 4ZZ 0.00940 0.00000 0.00000 0.00023 -0.00153 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00834 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00834 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00169 12 4ZZ -0.00161 0.00593 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00326 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00326 16 2 O 1S 0.00688 -0.01722 0.00000 0.00000 0.00000 17 2S -0.01463 0.03394 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.04558 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.04558 20 2PZ 0.02435 -0.02864 0.00000 0.00000 0.00000 21 3S -0.00495 0.02811 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.02708 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.02708 24 3PZ 0.00923 -0.01163 0.00000 0.00000 0.00000 25 4XX 0.00037 -0.00046 0.00000 0.00000 0.00000 26 4YY 0.00037 -0.00046 0.00000 0.00000 0.00000 27 4ZZ -0.00153 0.00081 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 -0.00274 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00274 16 17 18 19 20 16 2 O 1S 2.08008 17 2S -0.18926 0.53426 18 2PX 0.00000 0.00000 0.63746 19 2PY 0.00000 0.00000 0.00000 0.63746 20 2PZ -0.03766 0.07457 0.00000 0.00000 0.71376 21 3S -0.21906 0.54785 0.00000 0.00000 0.31720 22 3PX 0.00000 0.00000 0.37878 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.37878 0.00000 24 3PZ -0.03928 0.07702 0.00000 0.00000 0.32392 25 4XX -0.01432 -0.00474 0.00000 0.00000 0.00588 26 4YY -0.01432 -0.00474 0.00000 0.00000 0.00588 27 4ZZ -0.01086 -0.00849 0.00000 0.00000 -0.04424 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.03833 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.03833 0.00000 21 22 23 24 25 21 3S 0.65467 22 3PX 0.00000 0.22507 23 3PY 0.00000 0.00000 0.22507 24 3PZ 0.18258 0.00000 0.00000 0.15188 25 4XX -0.00221 0.00000 0.00000 0.00220 0.00023 26 4YY -0.00221 0.00000 0.00000 0.00220 0.00023 27 4ZZ -0.02496 0.00000 0.00000 -0.01976 -0.00025 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02277 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.02277 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00023 27 4ZZ -0.00025 0.00315 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00230 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00230 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07785 2 2S -0.02504 0.42804 3 2PX 0.00000 0.00000 0.20256 4 2PY 0.00000 0.00000 0.00000 0.20256 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.52031 6 3S -0.04733 0.39959 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06428 10 4XX -0.00106 -0.01117 0.00000 0.00000 0.00000 11 4YY -0.00106 -0.01117 0.00000 0.00000 0.00000 12 4ZZ -0.00066 -0.01065 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 -0.00052 0.00000 0.00000 -0.00472 17 2S -0.00036 0.00587 0.00000 0.00000 0.06001 18 2PX 0.00000 0.00000 0.04430 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04430 0.00000 20 2PZ -0.00336 0.05534 0.00000 0.00000 0.13620 21 3S 0.00249 -0.04786 0.00000 0.00000 0.02287 22 3PX 0.00000 0.00000 0.07013 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07013 0.00000 24 3PZ -0.00635 0.04649 0.00000 0.00000 0.04254 25 4XX 0.00001 -0.00066 0.00000 0.00000 -0.00109 26 4YY 0.00001 -0.00066 0.00000 0.00000 -0.00109 27 4ZZ -0.00185 0.01098 0.00000 0.00000 0.00881 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00681 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00681 0.00000 6 7 8 9 10 6 3S 0.88620 7 3PX 0.00000 0.03022 8 3PY 0.00000 0.00000 0.03022 9 3PZ 0.00000 0.00000 0.00000 0.03931 10 4XX -0.00016 0.00000 0.00000 0.00000 0.00169 11 4YY -0.00016 0.00000 0.00000 0.00000 0.00056 12 4ZZ -0.03474 0.00000 0.00000 0.00000 -0.00054 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 0.00226 0.00000 0.00000 -0.00054 0.00001 17 2S -0.03971 0.00000 0.00000 0.00279 -0.00113 18 2PX 0.00000 0.02435 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.02435 0.00000 0.00000 20 2PZ -0.01668 0.00000 0.00000 0.00289 -0.00239 21 3S -0.10569 0.00000 0.00000 0.00381 -0.00141 22 3PX 0.00000 0.04855 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04855 0.00000 0.00000 24 3PZ -0.03648 0.00000 0.00000 -0.00139 -0.00431 25 4XX -0.00001 0.00000 0.00000 -0.00003 0.00006 26 4YY -0.00001 0.00000 0.00000 -0.00003 0.00002 27 4ZZ 0.00402 0.00000 0.00000 0.00009 -0.00039 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00148 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00148 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00169 12 4ZZ -0.00054 0.00593 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00326 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00326 16 2 O 1S 0.00001 -0.00161 0.00000 0.00000 0.00000 17 2S -0.00113 0.01468 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01083 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01083 20 2PZ -0.00239 0.01151 0.00000 0.00000 0.00000 21 3S -0.00141 0.01286 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00739 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00739 24 3PZ -0.00431 0.00505 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00012 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00012 0.00000 0.00000 0.00000 27 4ZZ -0.00039 0.00039 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 0.00118 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 16 17 18 19 20 16 2 O 1S 2.08008 17 2S -0.04423 0.53426 18 2PX 0.00000 0.00000 0.63746 19 2PY 0.00000 0.00000 0.00000 0.63746 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.71376 21 3S -0.03664 0.41836 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.18997 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.18997 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.16245 25 4XX -0.00048 -0.00259 0.00000 0.00000 0.00000 26 4YY -0.00048 -0.00259 0.00000 0.00000 0.00000 27 4ZZ -0.00036 -0.00464 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 0.65467 22 3PX 0.00000 0.22507 23 3PY 0.00000 0.00000 0.22507 24 3PZ 0.00000 0.00000 0.00000 0.15188 25 4XX -0.00154 0.00000 0.00000 0.00000 0.00023 26 4YY -0.00154 0.00000 0.00000 0.00000 0.00008 27 4ZZ -0.01745 0.00000 0.00000 0.00000 -0.00008 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 0.00023 27 4ZZ -0.00008 0.00315 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00230 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00230 Gross orbital populations: 1 1 1 C 1S 1.99328 2 2S 0.83860 3 2PX 0.36838 4 2PY 0.36838 5 2PZ 0.84812 6 3S 1.01112 7 3PX 0.14917 8 3PY 0.14917 9 3PZ 0.11118 10 4XX -0.02020 11 4YY -0.02020 12 4ZZ 0.00147 13 4XY 0.00000 14 4XZ 0.02266 15 4YZ 0.02266 16 2 O 1S 1.99277 17 2S 0.93960 18 2PX 0.90690 19 2PY 0.90690 20 2PZ 1.05735 21 3S 0.90153 22 3PX 0.54112 23 3PY 0.54112 24 3PZ 0.35557 25 4XX -0.00619 26 4YY -0.00619 27 4ZZ 0.00218 28 4XY 0.00000 29 4XZ 0.01177 30 4YZ 0.01177 Condensed to atoms (all electrons): 1 2 1 C 5.251740 0.592061 2 O 0.592061 7.564138 Mulliken charges: 1 1 C 0.156199 2 O -0.156199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.156199 2 O -0.156199 Electronic spatial extent (au): = 38.6909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1346 Tot= 0.1346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8158 YY= -9.8158 ZZ= -11.9206 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7016 YY= 0.7016 ZZ= -1.4032 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.6954 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0756 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0756 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.7536 YYYY= -7.7536 ZZZZ= -33.4426 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.5845 XXZZ= -6.3477 YYZZ= -6.3477 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.277255335514D+01 E-N=-3.112881703505D+02 KE= 1.124412794867D+02 Symmetry A1 KE= 1.042968976424D+02 Symmetry A2 KE=-1.811500727286D-50 Symmetry B1 KE= 4.072190922138D+00 Symmetry B2 KE= 4.072190922138D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.257394 29.026738 2 O -10.297199 15.882108 3 O -1.170718 2.923132 4 O -0.570069 2.685159 5 O -0.475150 2.036095 6 O -0.475150 2.036095 7 O -0.369149 1.631312 8 V -0.012683 1.823008 9 V -0.012683 1.823008 10 V 0.264675 1.136102 11 V 0.511052 1.936066 12 V 0.511052 1.936066 13 V 0.576302 1.939037 14 V 0.771441 2.334270 15 V 0.814414 3.861268 16 V 0.916995 3.362909 17 V 0.916995 3.362909 18 V 1.381226 2.598972 19 V 1.471473 2.595511 20 V 1.471473 2.595511 21 V 1.558060 2.944992 22 V 1.558060 2.944992 23 V 1.955045 3.088212 24 V 1.955045 3.088212 25 V 2.443857 4.853062 26 V 2.623274 3.918793 27 V 2.623274 3.918793 28 V 2.987128 5.476373 29 V 3.696030 10.399581 30 V 3.907315 9.743489 Total kinetic energy from orbitals= 1.124412794867D+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 optimisation 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) 1.99980 -10.15238 2 C 1 S Val( 2S) 1.65435 -0.44387 3 C 1 S Ryd( 3S) 0.01995 0.78506 4 C 1 S Ryd( 4S) 0.00006 3.76849 5 C 1 px Val( 2p) 0.46608 -0.08803 6 C 1 px Ryd( 3p) 0.00001 0.50533 7 C 1 py Val( 2p) 0.46608 -0.08803 8 C 1 py Ryd( 3p) 0.00001 0.50533 9 C 1 pz Val( 2p) 0.87783 0.10027 10 C 1 pz Ryd( 3p) 0.01180 0.58142 11 C 1 dxy Ryd( 3d) 0.00000 1.73080 12 C 1 dxz Ryd( 3d) 0.00204 2.35142 13 C 1 dyz Ryd( 3d) 0.00204 2.35142 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.73080 15 C 1 dz2 Ryd( 3d) 0.00201 2.52848 16 O 2 S Cor( 1S) 1.99982 -18.98315 17 O 2 S Val( 2S) 1.72626 -1.01749 18 O 2 S Ryd( 3S) 0.00554 1.78484 19 O 2 S Ryd( 4S) 0.00013 3.12077 20 O 2 px Val( 2p) 1.52498 -0.35189 21 O 2 px Ryd( 3p) 0.00003 0.91059 22 O 2 py Val( 2p) 1.52498 -0.35189 23 O 2 py Ryd( 3p) 0.00003 0.91059 24 O 2 pz Val( 2p) 1.68642 -0.42976 25 O 2 pz Ryd( 3p) 0.00121 1.07948 26 O 2 dxy Ryd( 3d) 0.00000 1.69572 27 O 2 dxz Ryd( 3d) 0.00686 1.79412 28 O 2 dyz Ryd( 3d) 0.00686 1.79412 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.69572 30 O 2 dz2 Ryd( 3d) 0.01481 2.45569 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.49795 1.99980 3.46434 0.03792 5.50205 O 2 -0.49795 1.99982 6.46265 0.03548 8.49795 ======================================================================= * Total * 0.00000 3.99962 9.92699 0.07339 14.00000 Natural Population -------------------------------------------------------- Core 3.99962 ( 99.9905% of 4) Valence 9.92699 ( 99.2699% of 10) Natural Minimal Basis 13.92661 ( 99.4758% of 14) Natural Rydberg Basis 0.07339 ( 0.5242% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.65)2p( 1.81)3S( 0.02)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.73)2p( 4.74)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 13.99008 0.00992 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99962 ( 99.990% of 4) Valence Lewis 9.99047 ( 99.905% of 10) ================== ============================ Total Lewis 13.99008 ( 99.929% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00991 ( 0.071% of 14) ================== ============================ Total non-Lewis 0.00992 ( 0.071% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - O 2 ( 28.00%) 0.5291* C 1 s( 25.50%)p 2.91( 74.24%)d 0.01( 0.27%) 0.0000 0.4758 -0.1691 0.0036 0.0000 0.0000 0.0000 0.0000 0.8574 -0.0844 0.0000 0.0000 0.0000 0.0000 0.0515 ( 72.00%) 0.8485* O 2 s( 47.75%)p 1.08( 51.44%)d 0.02( 0.81%) 0.0000 0.6895 -0.0453 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.7170 0.0201 0.0000 0.0000 0.0000 0.0000 0.0901 2. (2.00000) BD ( 2) C 1 - O 2 ( 23.41%) 0.4838* C 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0660 0.0000 0.0000 0.0000 ( 76.59%) 0.8752* O 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0669 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) C 1 - O 2 ( 23.41%) 0.4838* C 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0034 0.0000 0.0000 0.0000 0.0000 0.0660 0.0000 0.0000 ( 76.59%) 0.8752* O 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0669 0.0000 0.0000 4. (1.99980) CR ( 1) C 1 s(100.00%) 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 5. (1.99982) 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. (1.99814) LP ( 1) C 1 s( 76.51%)p 0.31( 23.46%)d 0.00( 0.03%) -0.0001 0.8743 0.0255 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.4829 -0.0378 0.0000 0.0000 0.0000 0.0000 -0.0159 7. (1.99233) LP ( 1) O 2 s( 52.38%)p 0.91( 47.50%)d 0.00( 0.12%) -0.0003 0.7231 0.0312 0.0017 0.0000 0.0000 0.0000 0.0000 0.6891 0.0053 0.0000 0.0000 0.0000 0.0000 -0.0351 8. (0.00784) RY*( 1) C 1 s( 35.01%)p 1.86( 64.99%)d 0.00( 0.00%) 0.0000 0.0946 0.5784 0.0813 0.0000 0.0000 0.0000 0.0000 0.1397 0.7940 0.0000 0.0000 0.0000 0.0000 -0.0037 9. (0.00002) RY*( 2) C 1 s( 63.02%)p 0.59( 36.98%)d 0.00( 0.00%) 10. (0.00002) RY*( 3) C 1 s( 0.73%)p 0.40( 0.29%)d99.99( 98.98%) 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( 99.23%)p 0.00( 0.05%)d 0.01( 0.73%) 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( 0.44%)d99.99( 99.56%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 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. (0.00198) RY*( 1) O 2 s( 37.48%)p 0.77( 28.92%)d 0.90( 33.60%) 0.0000 0.0359 0.5684 -0.2248 0.0000 0.0000 0.0000 0.0000 -0.0883 -0.5305 0.0000 0.0000 0.0000 0.0000 -0.5796 19. (0.00004) RY*( 2) O 2 s( 66.84%)p 0.38( 25.13%)d 0.12( 8.04%) 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( 93.22%)p 0.05( 4.66%)d 0.02( 2.12%) 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( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 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( 2.33%)p18.18( 42.36%)d23.75( 55.31%) 28. (0.00000) BD*( 1) C 1 - O 2 ( 72.00%) 0.8485* C 1 s( 25.50%)p 2.91( 74.24%)d 0.01( 0.27%) ( 28.00%) -0.5291* O 2 s( 47.75%)p 1.08( 51.44%)d 0.02( 0.81%) 29. (0.00000) BD*( 2) C 1 - O 2 ( 76.59%) 0.8752* C 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) ( 23.41%) -0.4838* O 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) C 1 - O 2 ( 76.59%) 0.8752* C 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) ( 23.41%) -0.4838* O 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 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 0.83 1.99 0.036 4. CR ( 1) C 1 / 18. RY*( 1) O 2 1.30 11.95 0.112 5. CR ( 1) O 2 / 8. RY*( 1) C 1 4.19 19.71 0.257 6. LP ( 1) C 1 / 18. RY*( 1) O 2 3.30 2.29 0.078 7. LP ( 1) O 2 / 8. RY*( 1) C 1 9.33 1.50 0.106 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 -1.25818 8(g) 2. BD ( 2) C 1 - O 2 2.00000 -0.47515 3. BD ( 3) C 1 - O 2 2.00000 -0.47515 4. CR ( 1) C 1 1.99980 -10.15257 18(v) 5. CR ( 1) O 2 1.99982 -18.98394 8(v) 6. LP ( 1) C 1 1.99814 -0.48898 18(v) 7. LP ( 1) O 2 1.99233 -0.76806 8(v) 8. RY*( 1) C 1 0.00784 0.73072 9. RY*( 2) C 1 0.00002 0.73051 10. RY*( 3) C 1 0.00002 2.55349 11. RY*( 4) C 1 0.00000 0.50615 12. RY*( 5) C 1 0.00000 3.54394 13. RY*( 6) C 1 0.00000 1.73080 14. RY*( 7) C 1 0.00000 2.34141 15. RY*( 8) C 1 0.00000 2.34141 16. RY*( 9) C 1 0.00000 1.73080 17. RY*( 10) C 1 0.00000 0.50615 18. RY*( 1) O 2 0.00198 1.79755 19. RY*( 2) O 2 0.00004 2.07049 20. RY*( 3) O 2 0.00000 0.91095 21. RY*( 4) O 2 0.00000 0.91095 22. RY*( 5) O 2 0.00000 2.09257 23. RY*( 6) O 2 0.00000 1.69572 24. RY*( 7) O 2 0.00000 1.79591 25. RY*( 8) O 2 0.00000 1.79591 26. RY*( 9) O 2 0.00000 1.69572 27. RY*( 10) O 2 0.00001 2.47490 28. BD*( 1) C 1 - O 2 0.00000 0.83541 29. BD*( 2) C 1 - O 2 0.00000 0.04228 30. BD*( 3) C 1 - O 2 0.00000 0.04228 ------------------------------- Total Lewis 13.99008 ( 99.9292%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00991 ( 0.0708%) ------------------------------- 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 -0.058377397 2 8 0.000000000 0.000000000 0.058377397 ------------------------------------------------------------------- Cartesian Forces: Max 0.058377397 RMS 0.033704206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058377397 RMS 0.058377397 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 1.62060 ITU= 0 Eigenvalues --- 1.62060 RFO step: Lambda=-2.10015211D-03 EMin= 1.62060159D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02543847 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 2.10780 0.05838 0.00000 0.03598 0.03598 2.14378 Item Value Threshold Converged? Maximum Force 0.058377 0.000450 NO RMS Force 0.058377 0.000300 NO Maximum Displacement 0.017988 0.001800 NO RMS Displacement 0.025438 0.001200 NO Predicted change in Energy=-1.051435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.646890 2 8 0 0.000000 0.000000 0.487547 --------------------------------------------------------------------- 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 -0.648250 2 8 0 0.000000 0.000000 0.486187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 57.2759255 57.2759255 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 22.3903994030 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= 1.57D-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\Molecular modeling 2\scm4918_co_optf_pop.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) = -113.309425214 A.U. after 8 cycles NFock= 8 Conv=0.50D-09 -V/T= 2.0086 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 -0.008478236 2 8 0.000000000 0.000000000 0.008478236 ------------------------------------------------------------------- Cartesian Forces: Max 0.008478236 RMS 0.004894912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008478236 RMS 0.008478236 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= -1.18D-03 DEPred=-1.05D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 5.0454D-01 1.0793D-01 Trust test= 1.13D+00 RLast= 3.60D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.38703 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.38703 RFO step: Lambda= 0.00000000D+00 EMin= 1.38703436D+00 Quartic linear search produced a step of 0.18403. Iteration 1 RMS(Cart)= 0.00468134 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 2.14378 0.00848 0.00662 0.00000 0.00662 2.15040 Item Value Threshold Converged? Maximum Force 0.008478 0.000450 NO RMS Force 0.008478 0.000300 NO Maximum Displacement 0.003310 0.001800 NO RMS Displacement 0.004681 0.001200 NO Predicted change in Energy=-2.573266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.648642 2 8 0 0.000000 0.000000 0.489299 --------------------------------------------------------------------- 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 -0.650252 2 8 0 0.000000 0.000000 0.487689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9237981 56.9237981 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 22.3214661850 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\Molecular modeling 2\scm4918_co_optf_pop.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 7 cycles NFock= 7 Conv=0.35D-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 0.000007505 2 8 0.000000000 0.000000000 -0.000007505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007505 RMS 0.000004333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007505 RMS 0.000007505 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= -2.79D-05 DEPred=-2.57D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-03 DXNew= 5.0454D-01 1.9861D-02 Trust test= 1.09D+00 RLast= 6.62D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.28175 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.28175 RFO step: Lambda= 0.00000000D+00 EMin= 1.28175355D+00 Quartic linear search produced a step of -0.00090. Iteration 1 RMS(Cart)= 0.00000419 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 2.15040 -0.00001 -0.00001 0.00000 -0.00001 2.15039 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.196569D-11 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 -0.648642 2 8 0 0.000000 0.000000 0.489299 --------------------------------------------------------------------- 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 -0.650252 2 8 0 0.000000 0.000000 0.487689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9237981 56.9237981 ********************************************************************** 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 -- -19.25806 -10.30433 -1.15790 -0.57004 -0.46742 Alpha occ. eigenvalues -- -0.46742 -0.37145 Alpha virt. eigenvalues -- -0.02178 -0.02178 0.26241 0.51174 0.51174 Alpha virt. eigenvalues -- 0.57521 0.74922 0.79954 0.91633 0.91633 Alpha virt. eigenvalues -- 1.37166 1.47907 1.47907 1.54042 1.54042 Alpha virt. eigenvalues -- 1.94253 1.94253 2.39578 2.59904 2.59904 Alpha virt. eigenvalues -- 2.94964 3.67315 3.90055 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25806 -10.30433 -1.15790 -0.57004 -0.46742 1 1 C 1S 0.00005 0.99281 -0.11557 0.13532 0.00000 2 2S 0.00030 0.04861 0.22354 -0.30072 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.31546 5 2PZ -0.00042 0.00411 0.21701 -0.11008 0.00000 6 3S -0.00358 -0.00218 0.04930 -0.22835 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.12738 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 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.03942 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 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.56457 20 2PZ -0.00130 0.00030 -0.17830 0.48997 0.00000 21 3S 0.01347 -0.00427 0.35914 0.44945 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.33951 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 -0.00105 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 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03369 6 7 8 9 10 O O V V V Eigenvalues -- -0.46742 -0.37145 -0.02178 -0.02178 0.26241 1 1 C 1S 0.00000 -0.14607 0.00000 0.00000 0.03369 2 2S 0.00000 0.27414 0.00000 0.00000 0.07764 3 2PX 0.31546 0.00000 0.55243 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.55243 0.00000 5 2PZ 0.00000 -0.44417 0.00000 0.00000 -0.16171 6 3S 0.00000 0.61931 0.00000 0.00000 -2.06868 7 3PX 0.12738 0.00000 0.60168 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.60168 0.00000 9 3PZ 0.00000 -0.13934 0.00000 0.00000 -1.92676 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 0.03942 0.00000 -0.01025 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01025 0.00000 16 2 O 1S 0.00000 0.01098 0.00000 0.00000 -0.10928 17 2S 0.00000 -0.03932 0.00000 0.00000 0.14451 18 2PX 0.56457 0.00000 -0.40923 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.40923 0.00000 20 2PZ 0.00000 0.28353 0.00000 0.00000 -0.11462 21 3S 0.00000 -0.00318 0.00000 0.00000 2.27734 22 3PX 0.33951 0.00000 -0.43447 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.43447 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 -0.03369 0.00000 -0.01019 0.00000 0.00000 30 4YZ 0.00000 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 0.74922 0.79954 1 1 C 1S 0.00000 0.00000 0.05203 -0.04716 0.07189 2 2S 0.00000 0.00000 -1.09144 0.99999 0.34651 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 0.89302 -0.16370 6 3S 0.00000 0.00000 1.55222 -0.43495 -0.02479 7 3PX 1.15231 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.15231 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.47715 -0.48015 0.12581 10 4XX 0.00000 0.00000 -0.09599 0.09158 -0.07827 11 4YY 0.00000 0.00000 -0.09599 0.09158 -0.07827 12 4ZZ 0.00000 0.00000 -0.06294 -0.07341 0.29533 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02785 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.02785 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00994 0.05857 -0.02250 17 2S 0.00000 0.00000 -0.13244 -0.29077 -0.42317 18 2PX -0.07243 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.07243 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.12351 0.22386 -0.77965 21 3S 0.00000 0.00000 -0.08491 0.07796 0.64614 22 3PX -0.06048 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.06048 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.33978 0.75930 1.07146 25 4XX 0.00000 0.00000 -0.02699 -0.12484 -0.14725 26 4YY 0.00000 0.00000 -0.02699 -0.12484 -0.14725 27 4ZZ 0.00000 0.00000 -0.06632 0.16302 -0.33602 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.08263 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.08263 0.00000 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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 1.04436 21 3S 0.91401 22 3PX 0.54795 23 3PY 0.54795 24 3PZ 0.36246 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 5.251716 0.573906 2 O 0.573906 7.600472 Mulliken charges: 1 1 C 0.174378 2 O -0.174378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174378 2 O -0.174378 Electronic spatial extent (au): = 39.4005 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= -34.3623 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6099 XXZZ= -6.4991 YYZZ= -6.4991 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232146618495D+01 E-N=-3.103254539733D+02 KE= 1.123290192392D+02 Symmetry A1 KE= 1.042143696552D+02 Symmetry A2 KE= 6.191282847162D-51 Symmetry B1 KE= 4.057324791993D+00 Symmetry B2 KE= 4.057324791993D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.258055 29.028256 2 O -10.304334 15.884165 3 O -1.157898 2.883858 4 O -0.570043 2.660388 5 O -0.467424 2.028662 6 O -0.467424 2.028662 7 O -0.371452 1.650518 8 V -0.021777 1.825948 9 V -0.021777 1.825948 10 V 0.262409 1.175363 11 V 0.511736 1.937609 12 V 0.511736 1.937609 13 V 0.575209 1.929630 14 V 0.749223 3.122069 15 V 0.799537 3.048439 16 V 0.916331 3.373115 17 V 0.916331 3.373115 18 V 1.371661 2.587738 19 V 1.479065 2.600449 20 V 1.479065 2.600449 21 V 1.540418 2.905043 22 V 1.540418 2.905043 23 V 1.942529 3.074624 24 V 1.942529 3.074624 25 V 2.395783 4.728346 26 V 2.599043 3.880855 27 V 2.599043 3.880855 28 V 2.949642 5.333572 29 V 3.673146 10.337697 30 V 3.900550 9.742033 Total kinetic energy from orbitals= 1.123290192392D+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 optimisation 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 -10.16975 2 C 1 S Val( 2S) 1.66517 -0.45230 3 C 1 S Ryd( 3S) 0.01976 0.77214 4 C 1 S Ryd( 4S) 0.00006 3.77601 5 C 1 px Val( 2p) 0.46235 -0.09534 6 C 1 px Ryd( 3p) 0.00002 0.50622 7 C 1 py Val( 2p) 0.46235 -0.09534 8 C 1 py Ryd( 3p) 0.00002 0.50622 9 C 1 pz Val( 2p) 0.86672 0.08578 10 C 1 pz Ryd( 3p) 0.01141 0.57528 11 C 1 dxy Ryd( 3d) 0.00000 1.72087 12 C 1 dxz Ryd( 3d) 0.00201 2.32037 13 C 1 dyz Ryd( 3d) 0.00201 2.32037 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72087 15 C 1 dz2 Ryd( 3d) 0.00201 2.49427 16 O 2 S Cor( 1S) 1.99983 -18.99798 17 O 2 S Val( 2S) 1.73886 -1.01701 18 O 2 S Ryd( 3S) 0.00518 1.76710 19 O 2 S Ryd( 4S) 0.00014 3.08998 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 -0.42221 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 1.78708 28 O 2 dyz Ryd( 3d) 0.00648 1.78708 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.70072 30 O 2 dz2 Ryd( 3d) 0.01389 2.43756 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 6.47322 0.03323 8.50628 ======================================================================= * Total * 0.00000 3.99965 9.92982 0.07053 14.00000 Natural Population -------------------------------------------------------- Core 3.99965 ( 99.9912% of 4) Valence 9.92982 ( 99.2982% of 10) Natural Minimal Basis 13.92947 ( 99.4962% of 14) Natural Rydberg Basis 0.07053 ( 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 0.7986 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 9.12( 38.21%)d13.75( 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 -1.21546 8(g) 2. BD ( 2) C 1 - O 2 2.00000 -0.46742 3. BD ( 3) C 1 - O 2 2.00000 -0.46742 4. CR ( 1) C 1 1.99982 -10.16992 18(v) 5. CR ( 1) O 2 1.99983 -18.99872 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 0.71293 9. RY*( 2) C 1 0.00002 0.73107 10. RY*( 3) C 1 0.00001 2.52716 11. RY*( 4) C 1 0.00000 0.50786 12. RY*( 5) C 1 0.00000 3.54897 13. RY*( 6) C 1 0.00000 1.72087 14. RY*( 7) C 1 0.00000 2.31070 15. RY*( 8) C 1 0.00000 2.31070 16. RY*( 9) C 1 0.00000 1.72087 17. RY*( 10) C 1 0.00000 0.50786 18. RY*( 1) O 2 0.00173 1.84157 19. RY*( 2) O 2 0.00004 2.00214 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 1.95328 23. RY*( 6) O 2 0.00000 1.70072 24. RY*( 7) O 2 0.00000 1.78880 25. RY*( 8) O 2 0.00000 1.78880 26. RY*( 9) O 2 0.00000 1.70072 27. RY*( 10) O 2 0.00001 2.56867 28. BD*( 1) C 1 - O 2 0.00000 0.77957 29. BD*( 2) C 1 - O 2 0.00000 0.02765 30. BD*( 3) C 1 - O 2 0.00000 0.02765 ------------------------------- 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-SKLB-L1WOLF-041|FOpt|RB3LYP|6-31G(d,p)|C1O1|SCM4 918|15-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integ ral=grid=ultrafine pop=(full,nbo)||co optimisation||0,1|C,0.,0.,-0.648 6418059|O,0.,0.,0.4892989459||Version=EM64W-G09RevD.01|State=1-SG|HF=- 113.3094531|RMSD=3.527e-009|RMSF=4.333e-006|Dipole=0.,0.,0.0235541|Qua drupole=0.5125945,0.5125945,-1.0251889,0.,0.,0.|PG=C*V [C*(C1O1)]||@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie 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 Fri Mar 15 05:20:32 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\Molecular modeling 2\scm4918_co_optf_pop.chk" --------------- co optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,-0.6486418059 O,0,0.,0.,0.4892989459 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 -0.648642 2 8 0 0.000000 0.000000 0.489299 --------------------------------------------------------------------- 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 -0.650252 2 8 0 0.000000 0.000000 0.487689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9237981 56.9237981 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 22.3214661850 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\Molecular modeling 2\scm4918_co_optf_pop.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=0.22D-09 -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= 3.33D-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. Alpha occ. eigenvalues -- -19.25806 -10.30433 -1.15790 -0.57004 -0.46742 Alpha occ. eigenvalues -- -0.46742 -0.37145 Alpha virt. eigenvalues -- -0.02178 -0.02178 0.26241 0.51174 0.51174 Alpha virt. eigenvalues -- 0.57521 0.74922 0.79954 0.91633 0.91633 Alpha virt. eigenvalues -- 1.37166 1.47907 1.47907 1.54042 1.54042 Alpha virt. eigenvalues -- 1.94253 1.94253 2.39578 2.59904 2.59904 Alpha virt. eigenvalues -- 2.94964 3.67315 3.90055 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25806 -10.30433 -1.15790 -0.57004 -0.46742 1 1 C 1S 0.00005 0.99281 -0.11557 0.13532 0.00000 2 2S 0.00030 0.04861 0.22354 -0.30072 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.31546 5 2PZ -0.00042 0.00411 0.21701 -0.11008 0.00000 6 3S -0.00358 -0.00218 0.04930 -0.22835 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.12738 9 3PZ -0.00220 0.00091 -0.01533 0.01402 0.00000 10 4XX 0.00008 -0.01024 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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 0.00155 -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 0.66240 22 3PX 0.00000 0.23053 23 3PY 0.00000 0.00000 0.23053 24 3PZ 0.00000 0.00000 0.00000 0.15462 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 0.36008 4 2PY 0.36008 5 2PZ 0.83709 6 3S 1.00654 7 3PX 0.15429 8 3PY 0.15429 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 1.04436 21 3S 0.91401 22 3PX 0.54795 23 3PY 0.54795 24 3PZ 0.36246 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 5.251716 0.573906 2 O 0.573906 7.600472 Mulliken charges: 1 1 C 0.174378 2 O -0.174378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174378 2 O -0.174378 APT charges: 1 1 C 0.223146 2 O -0.223146 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.223146 2 O -0.223146 Electronic spatial extent (au): = 39.4005 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= -34.3623 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6099 XXZZ= -6.4991 YYZZ= -6.4991 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232146618495D+01 E-N=-3.103254540570D+02 KE= 1.123290192781D+02 Symmetry A1 KE= 1.042143696640D+02 Symmetry A2 KE=-8.255043796216D-51 Symmetry B1 KE= 4.057324807062D+00 Symmetry B2 KE= 4.057324807062D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.258055 29.028256 2 O -10.304334 15.884165 3 O -1.157898 2.883858 4 O -0.570043 2.660388 5 O -0.467424 2.028662 6 O -0.467424 2.028662 7 O -0.371452 1.650518 8 V -0.021777 1.825948 9 V -0.021777 1.825948 10 V 0.262409 1.175363 11 V 0.511736 1.937609 12 V 0.511736 1.937609 13 V 0.575209 1.929630 14 V 0.749223 3.122069 15 V 0.799537 3.048439 16 V 0.916331 3.373115 17 V 0.916331 3.373115 18 V 1.371661 2.587738 19 V 1.479065 2.600449 20 V 1.479065 2.600449 21 V 1.540418 2.905043 22 V 1.540418 2.905043 23 V 1.942529 3.074624 24 V 1.942529 3.074624 25 V 2.395783 4.728346 26 V 2.599043 3.880855 27 V 2.599043 3.880855 28 V 2.949642 5.333572 29 V 3.673146 10.337697 30 V 3.900550 9.742033 Total kinetic energy from orbitals= 1.123290192781D+02 Exact polarizability: 7.981 0.000 7.981 0.000 0.000 12.607 Approx polarizability: 11.027 0.000 11.027 0.000 0.000 23.210 ******************************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 optimisation 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 -10.16975 2 C 1 S Val( 2S) 1.66517 -0.45230 3 C 1 S Ryd( 3S) 0.01976 0.77214 4 C 1 S Ryd( 4S) 0.00006 3.77601 5 C 1 px Val( 2p) 0.46235 -0.09534 6 C 1 px Ryd( 3p) 0.00002 0.50622 7 C 1 py Val( 2p) 0.46235 -0.09534 8 C 1 py Ryd( 3p) 0.00002 0.50622 9 C 1 pz Val( 2p) 0.86672 0.08578 10 C 1 pz Ryd( 3p) 0.01141 0.57528 11 C 1 dxy Ryd( 3d) 0.00000 1.72087 12 C 1 dxz Ryd( 3d) 0.00201 2.32037 13 C 1 dyz Ryd( 3d) 0.00201 2.32037 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72087 15 C 1 dz2 Ryd( 3d) 0.00201 2.49427 16 O 2 S Cor( 1S) 1.99983 -18.99798 17 O 2 S Val( 2S) 1.73886 -1.01701 18 O 2 S Ryd( 3S) 0.00518 1.76710 19 O 2 S Ryd( 4S) 0.00014 3.08998 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 -0.42221 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 1.78708 28 O 2 dyz Ryd( 3d) 0.00648 1.78708 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.70072 30 O 2 dz2 Ryd( 3d) 0.01389 2.43756 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 6.47322 0.03323 8.50628 ======================================================================= * Total * 0.00000 3.99965 9.92982 0.07053 14.00000 Natural Population -------------------------------------------------------- Core 3.99965 ( 99.9912% of 4) Valence 9.92982 ( 99.2982% of 10) Natural Minimal Basis 13.92947 ( 99.4962% of 14) Natural Rydberg Basis 0.07053 ( 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 0.7986 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 9.12( 38.21%)d13.75( 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 -1.21546 8(g) 2. BD ( 2) C 1 - O 2 2.00000 -0.46742 3. BD ( 3) C 1 - O 2 2.00000 -0.46742 4. CR ( 1) C 1 1.99982 -10.16992 18(v) 5. CR ( 1) O 2 1.99983 -18.99872 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 0.71293 9. RY*( 2) C 1 0.00002 0.73107 10. RY*( 3) C 1 0.00001 2.52716 11. RY*( 4) C 1 0.00000 0.50786 12. RY*( 5) C 1 0.00000 3.54897 13. RY*( 6) C 1 0.00000 1.72087 14. RY*( 7) C 1 0.00000 2.31070 15. RY*( 8) C 1 0.00000 2.31070 16. RY*( 9) C 1 0.00000 1.72087 17. RY*( 10) C 1 0.00000 0.50786 18. RY*( 1) O 2 0.00173 1.84157 19. RY*( 2) O 2 0.00004 2.00214 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 1.95328 23. RY*( 6) O 2 0.00000 1.70072 24. RY*( 7) O 2 0.00000 1.78880 25. RY*( 8) O 2 0.00000 1.78880 26. RY*( 9) O 2 0.00000 1.70072 27. RY*( 10) O 2 0.00001 2.56867 28. BD*( 1) C 1 - O 2 0.00000 0.77957 29. BD*( 2) C 1 - O 2 0.00000 0.02765 30. BD*( 3) C 1 - O 2 0.00000 0.02765 ------------------------------- 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 --- 0.0018 0.0018 0.0021 3.1004 3.1004 2209.0123 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.3747852 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 -- 2209.0123 Red. masses -- 13.4388 Frc consts -- 38.6372 IR Inten -- 67.9588 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 31.70451 31.70451 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) 2.73191 Rotational constant (GHZ): 56.923798 Zero-point vibrational energy 13212.8 (Joules/Mol) 3.15794 (Kcal/Mol) Vibrational temperatures: 3178.27 (Kelvin) Zero-point correction= 0.005033 (Hartree/Particle) Thermal correction to Energy= 0.007393 Thermal correction to Enthalpy= 0.008337 Thermal correction to Gibbs Free Energy= -0.014106 Sum of electronic and zero-point Energies= -113.304421 Sum of electronic and thermal Energies= -113.302060 Sum of electronic and thermal Enthalpies= -113.301116 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 0.307800D+07 6.488268 14.939790 Total V=0 0.635408D+09 8.803053 20.269778 Vib (Bot) 0.484424D-02 -2.314774 -5.329965 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 0.109136D+03 2.037969 4.692596 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000007500 2 8 0.000000000 0.000000000 -0.000007500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007500 RMS 0.000004330 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007500 RMS 0.000007500 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 1.26611 ITU= 0 Eigenvalues --- 1.26611 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000419 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 2.15040 -0.00001 0.00000 -0.00001 -0.00001 2.15039 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.221231D-11 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-SKLB-L1WOLF-041|Freq|RB3LYP|6-31G(d,p)|C1O1|SCM4 918|15-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3 LYP/6-31G(d,p) Freq||co optimisation||0,1|C,0.,0.,-0.6486418059|O,0.,0 .,0.4892989459||Version=EM64W-G09RevD.01|State=1-SG|HF=-113.3094531|RM SD=2.223e-010|RMSF=4.330e-006|ZeroPoint=0.0050325|Thermal=0.0073932|Di pole=0.,0.,0.0235541|DipoleDeriv=-0.0109488,0.,0.,0.,-0.0109488,0.,0., 0.,0.691336,0.0109488,0.,0.,0.,0.0109488,0.,0.,0.,-0.691336|Polar=7.98 07015,0.,7.9807015,0.,0.,12.6067773|PG=C*V [C*(C1O1)]|NImag=0||0.00000 249,0.,0.00000249,0.,0.,1.26611091,-0.00000249,0.,0.,0.00000249,0.,-0. 00000249,0.,0.,0.00000249,0.,0.,-1.26611091,0.,0.,1.26611091||0.,0.,-0 .00000750,0.,0.,0.00000750|||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 05:20:57 2019.