Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3700. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\1styearlab\co_optimisation.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 O 0. 0. 0.47803 C 0. 0. -0.63737 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 8 0 0.000000 0.000000 0.478029 2 6 0 0.000000 0.000000 -0.637371 --------------------------------------------------------------------- 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 8 0 0.000000 0.000000 0.478029 2 6 0 0.000000 0.000000 -0.637371 --------------------------------------------------------------------- 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=994323. 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 O 1S 0.99275 -0.00047 -0.20189 -0.11639 0.00000 2 2S 0.02601 0.00036 0.44319 0.26102 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.56456 5 2PZ -0.00142 0.00029 -0.18348 0.49981 0.00000 6 3S 0.01397 -0.00488 0.34942 0.45261 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.33547 9 3PZ -0.00181 0.00388 -0.03753 0.23473 0.00000 10 4XX -0.00820 0.00035 -0.00637 0.00277 0.00000 11 4YY -0.00820 0.00035 -0.00637 0.00277 0.00000 12 4ZZ -0.00727 -0.00101 0.01188 -0.03670 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 -0.03394 16 2 C 1S 0.00005 0.99278 -0.11899 0.13202 0.00000 17 2S 0.00015 0.04913 0.22730 -0.29004 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.31824 20 2PZ -0.00059 0.00439 0.22293 -0.11444 0.00000 21 3S -0.00384 -0.00182 0.04916 -0.21292 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.12292 24 3PZ -0.00232 0.00107 -0.01552 0.01465 0.00000 25 4XX 0.00011 -0.01038 -0.02336 0.01261 0.00000 26 4YY 0.00011 -0.01038 -0.02336 0.01261 0.00000 27 4ZZ -0.00116 -0.00794 0.03028 0.00637 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 0.04037 6 7 8 9 10 O O V V V Eigenvalues -- -0.47515 -0.36915 -0.01268 -0.01268 0.26468 1 1 O 1S 0.00000 0.01369 0.00000 0.00000 -0.10964 2 2S 0.00000 -0.04363 0.00000 0.00000 0.13696 3 2PX 0.56456 0.00000 -0.41098 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.41098 0.00000 5 2PZ 0.00000 0.27093 0.00000 0.00000 -0.09454 6 3S 0.00000 -0.01287 0.00000 0.00000 2.36481 7 3PX 0.33547 0.00000 -0.44698 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.44698 0.00000 9 3PZ 0.00000 0.13934 0.00000 0.00000 -0.87107 10 4XX 0.00000 0.00137 0.00000 0.00000 -0.06516 11 4YY 0.00000 0.00137 0.00000 0.00000 -0.06516 12 4ZZ 0.00000 -0.00593 0.00000 0.00000 0.02020 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03394 0.00000 -0.01039 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01039 0.00000 16 2 C 1S 0.00000 -0.14741 0.00000 0.00000 0.02753 17 2S 0.00000 0.27535 0.00000 0.00000 0.08031 18 2PX 0.31824 0.00000 0.54795 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.54795 0.00000 20 2PZ 0.00000 -0.44423 0.00000 0.00000 -0.15069 21 3S 0.00000 0.62875 0.00000 0.00000 -2.14059 22 3PX 0.12292 0.00000 0.61733 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.61733 0.00000 24 3PZ 0.00000 -0.13853 0.00000 0.00000 -1.95798 25 4XX 0.00000 0.00587 0.00000 0.00000 0.00375 26 4YY 0.00000 0.00587 0.00000 0.00000 0.00375 27 4ZZ 0.00000 -0.04409 0.00000 0.00000 0.00718 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.04037 0.00000 -0.01044 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01044 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 O 1S 0.00000 0.00000 0.01032 0.04393 0.05096 2 2S 0.00000 0.00000 -0.12256 -0.44015 0.23015 3 2PX -0.07115 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.07115 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.13595 -0.16316 0.78618 6 3S 0.00000 0.00000 -0.12777 0.24341 -0.58113 7 3PX -0.04856 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.04856 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.37845 1.22548 -0.56996 10 4XX 0.00000 0.00000 -0.02432 -0.17576 0.06529 11 4YY 0.00000 0.00000 -0.02432 -0.17576 0.06529 12 4ZZ 0.00000 0.00000 -0.06926 -0.00142 0.38761 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.08550 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.08550 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.05516 -0.00622 -0.08821 17 2S 0.00000 0.00000 -1.06119 1.08400 0.13059 18 2PX -0.99560 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.99560 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.66580 0.70173 0.56551 21 3S 0.00000 0.00000 1.56545 -0.33224 -0.11684 22 3PX 1.14513 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 1.14513 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.47581 -0.30581 -0.29386 25 4XX 0.00000 0.00000 -0.09790 0.04987 0.12117 26 4YY 0.00000 0.00000 -0.09790 0.04987 0.12117 27 4ZZ 0.00000 0.00000 -0.05927 0.06106 -0.30476 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02666 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.02666 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 O 1S 0.00000 0.00000 -0.09477 0.00000 0.00000 2 2S 0.00000 0.00000 -1.82169 0.00000 0.00000 3 2PX -0.92240 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.92240 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.22262 0.00000 0.00000 6 3S 0.00000 0.00000 5.85128 0.00000 0.00000 7 3PX 1.32974 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.32974 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.82738 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.35784 0.00000 0.53299 11 4YY 0.00000 0.00000 -0.35784 0.00000 -0.53299 12 4ZZ 0.00000 0.00000 -0.56577 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.61545 0.00000 14 4XZ 0.02320 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.02320 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.05049 0.00000 0.00000 17 2S 0.00000 0.00000 -0.16398 0.00000 0.00000 18 2PX 0.12185 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.12185 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.13350 0.00000 0.00000 21 3S 0.00000 0.00000 -3.16829 0.00000 0.00000 22 3PX -0.62332 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.62332 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.99385 0.00000 0.00000 25 4XX 0.00000 0.00000 0.12023 0.00000 0.59837 26 4YY 0.00000 0.00000 0.12023 0.00000 -0.59837 27 4ZZ 0.00000 0.00000 -0.20114 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.69093 0.00000 29 4XZ -0.07083 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.07083 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 O 1S 0.00000 0.00000 0.00000 0.00000 -0.03137 2 2S 0.00000 0.00000 0.00000 0.00000 -0.84099 3 2PX -0.19563 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.19563 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.73164 6 3S 0.00000 0.00000 0.00000 0.00000 0.75406 7 3PX -0.04528 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.04528 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.58498 10 4XX 0.00000 0.00000 0.00000 0.69857 -0.29128 11 4YY 0.00000 0.00000 0.00000 -0.69857 -0.29128 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.07594 13 4XY 0.00000 0.00000 0.80664 0.00000 0.00000 14 4XZ -0.57739 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.57739 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.12539 17 2S 0.00000 0.00000 0.00000 0.00000 0.08016 18 2PX -0.28748 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.28748 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.15524 21 3S 0.00000 0.00000 0.00000 0.00000 0.06059 22 3PX 0.13839 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.13839 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.16557 25 4XX 0.00000 0.00000 0.00000 -0.64346 -0.72196 26 4YY 0.00000 0.00000 0.00000 0.64346 -0.72196 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.98768 28 4XY 0.00000 0.00000 -0.74300 0.00000 0.00000 29 4XZ 0.62673 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.62673 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 O 1S 0.00000 0.00000 -0.03031 -0.53751 0.00427 2 2S 0.00000 0.00000 -0.47244 -0.25984 0.21605 3 2PX -0.09147 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.09147 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.55459 0.26475 -0.33683 6 3S 0.00000 0.00000 3.06396 6.04399 0.38031 7 3PX -0.56576 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.56576 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.91270 -1.24749 -0.37925 10 4XX 0.00000 0.00000 -0.65126 -1.84809 -0.03175 11 4YY 0.00000 0.00000 -0.65126 -1.84809 -0.03175 12 4ZZ 0.00000 0.00000 1.65847 -1.56680 0.20289 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.11551 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.11551 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.14234 -0.02146 -0.45342 17 2S 0.00000 0.00000 -1.85016 -0.17601 3.00232 18 2PX 0.38641 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.38641 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.61285 0.05842 -0.39294 21 3S 0.00000 0.00000 -1.42247 -2.18874 0.44028 22 3PX 0.31758 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.31758 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.77096 -1.27741 -0.16636 25 4XX 0.00000 0.00000 0.32108 0.03979 -1.65304 26 4YY 0.00000 0.00000 0.32108 0.03979 -1.65304 27 4ZZ 0.00000 0.00000 -0.74470 0.09539 -2.13653 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.09339 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.09339 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.08008 2 2S -0.18926 0.53426 3 2PX 0.00000 0.00000 0.63746 4 2PY 0.00000 0.00000 0.00000 0.63746 5 2PZ -0.03766 0.07457 0.00000 0.00000 0.71376 6 3S -0.21906 0.54785 0.00000 0.00000 0.31720 7 3PX 0.00000 0.00000 0.37878 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.37878 0.00000 9 3PZ -0.03928 0.07702 0.00000 0.00000 0.32392 10 4XX -0.01432 -0.00474 0.00000 0.00000 0.00588 11 4YY -0.01432 -0.00474 0.00000 0.00000 0.00588 12 4ZZ -0.01086 -0.00849 0.00000 0.00000 -0.04424 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03833 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03833 0.00000 16 2 C 1S 0.01245 -0.02296 0.00000 0.00000 0.09632 17 2S -0.01647 0.02608 0.00000 0.00000 -0.22411 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 -0.07670 0.17660 0.00000 0.00000 -0.43691 21 3S 0.03930 -0.12265 0.00000 0.00000 0.10983 22 3PX 0.00000 0.00000 0.13879 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.13879 0.00000 24 3PZ -0.00554 0.00586 0.00000 0.00000 -0.05472 25 4XX 0.00688 -0.01463 0.00000 0.00000 0.02435 26 4YY 0.00688 -0.01463 0.00000 0.00000 0.02435 27 4ZZ -0.01722 0.03394 0.00000 0.00000 -0.02864 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.04558 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.04558 0.00000 6 7 8 9 10 6 3S 0.65467 7 3PX 0.00000 0.22507 8 3PY 0.00000 0.00000 0.22507 9 3PZ 0.18258 0.00000 0.00000 0.15188 10 4XX -0.00221 0.00000 0.00000 0.00220 0.00023 11 4YY -0.00221 0.00000 0.00000 0.00220 0.00023 12 4ZZ -0.02496 0.00000 0.00000 -0.01976 -0.00025 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02277 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02277 0.00000 0.00000 16 2 C 1S 0.03047 0.00000 0.00000 0.03753 0.00254 17 2S -0.11127 0.00000 0.00000 -0.07611 -0.00372 18 2PX 0.00000 0.21352 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21352 0.00000 0.00000 20 2PZ 0.06358 0.00000 0.00000 -0.19422 -0.00468 21 3S -0.17466 0.00000 0.00000 0.07157 -0.00002 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 0.00591 0.00000 0.00000 -0.03054 -0.00006 25 4XX -0.00495 0.00000 0.00000 0.00923 0.00037 26 4YY -0.00495 0.00000 0.00000 0.00923 0.00037 27 4ZZ 0.02811 0.00000 0.00000 -0.01163 -0.00046 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02708 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.02708 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00023 12 4ZZ -0.00025 0.00315 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00230 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00230 16 2 C 1S 0.00254 -0.01278 0.00000 0.00000 0.00000 17 2S -0.00372 0.02332 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.02161 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02161 20 2PZ -0.00468 0.01897 0.00000 0.00000 0.00000 21 3S -0.00002 0.00940 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00834 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00834 24 3PZ -0.00006 0.00023 0.00000 0.00000 0.00000 25 4XX 0.00037 -0.00153 0.00000 0.00000 0.00000 26 4YY 0.00037 -0.00153 0.00000 0.00000 0.00000 27 4ZZ -0.00046 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 C 1S 2.07785 17 2S -0.11430 0.42804 18 2PX 0.00000 0.00000 0.20256 19 2PY 0.00000 0.00000 0.00000 0.20256 20 2PZ 0.05641 -0.07648 0.00000 0.00000 0.52031 21 3S -0.25689 0.49194 0.00000 0.00000 -0.48799 22 3PX 0.00000 0.00000 0.07824 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07824 0.00000 24 3PZ 0.05052 -0.09174 0.00000 0.00000 0.11282 25 4XX -0.01344 -0.01572 0.00000 0.00000 -0.01861 26 4YY -0.01344 -0.01572 0.00000 0.00000 -0.01861 27 4ZZ -0.00829 -0.01499 0.00000 0.00000 0.05115 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02569 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02569 0.00000 21 22 23 24 25 21 3S 0.88620 22 3PX 0.00000 0.03022 23 3PY 0.00000 0.00000 0.03022 24 3PZ -0.18196 0.00000 0.00000 0.03931 25 4XX -0.00025 0.00000 0.00000 -0.00055 0.00169 26 4YY -0.00025 0.00000 0.00000 -0.00055 0.00169 27 4ZZ -0.05515 0.00000 0.00000 0.01145 -0.00161 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00992 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00992 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00169 27 4ZZ -0.00161 0.00593 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00326 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00326 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08008 2 2S -0.04423 0.53426 3 2PX 0.00000 0.00000 0.63746 4 2PY 0.00000 0.00000 0.00000 0.63746 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.71376 6 3S -0.03664 0.41836 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.18997 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.18997 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.16245 10 4XX -0.00048 -0.00259 0.00000 0.00000 0.00000 11 4YY -0.00048 -0.00259 0.00000 0.00000 0.00000 12 4ZZ -0.00036 -0.00464 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 C 1S 0.00000 -0.00036 0.00000 0.00000 -0.00336 17 2S -0.00052 0.00587 0.00000 0.00000 0.05534 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 -0.00472 0.06001 0.00000 0.00000 0.13620 21 3S 0.00226 -0.03971 0.00000 0.00000 -0.01668 22 3PX 0.00000 0.00000 0.02435 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.02435 0.00000 24 3PZ -0.00054 0.00279 0.00000 0.00000 0.00289 25 4XX 0.00001 -0.00113 0.00000 0.00000 -0.00239 26 4YY 0.00001 -0.00113 0.00000 0.00000 -0.00239 27 4ZZ -0.00161 0.01468 0.00000 0.00000 0.01151 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01083 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01083 0.00000 6 7 8 9 10 6 3S 0.65467 7 3PX 0.00000 0.22507 8 3PY 0.00000 0.00000 0.22507 9 3PZ 0.00000 0.00000 0.00000 0.15188 10 4XX -0.00154 0.00000 0.00000 0.00000 0.00023 11 4YY -0.00154 0.00000 0.00000 0.00000 0.00008 12 4ZZ -0.01745 0.00000 0.00000 0.00000 -0.00008 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 C 1S 0.00249 0.00000 0.00000 -0.00635 0.00001 17 2S -0.04786 0.00000 0.00000 0.04649 -0.00066 18 2PX 0.00000 0.07013 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.07013 0.00000 0.00000 20 2PZ 0.02287 0.00000 0.00000 0.04254 -0.00109 21 3S -0.10569 0.00000 0.00000 -0.03648 -0.00001 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 0.00381 0.00000 0.00000 -0.00139 -0.00003 25 4XX -0.00141 0.00000 0.00000 -0.00431 0.00006 26 4YY -0.00141 0.00000 0.00000 -0.00431 0.00002 27 4ZZ 0.01286 0.00000 0.00000 0.00505 -0.00012 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00739 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00739 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00023 12 4ZZ -0.00008 0.00315 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00230 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00230 16 2 C 1S 0.00001 -0.00185 0.00000 0.00000 0.00000 17 2S -0.00066 0.01098 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00681 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00681 20 2PZ -0.00109 0.00881 0.00000 0.00000 0.00000 21 3S -0.00001 0.00402 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00148 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00148 24 3PZ -0.00003 0.00009 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00039 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00039 0.00000 0.00000 0.00000 27 4ZZ -0.00012 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 C 1S 2.07785 17 2S -0.02504 0.42804 18 2PX 0.00000 0.00000 0.20256 19 2PY 0.00000 0.00000 0.00000 0.20256 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.52031 21 3S -0.04733 0.39959 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04458 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04458 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06428 25 4XX -0.00106 -0.01117 0.00000 0.00000 0.00000 26 4YY -0.00106 -0.01117 0.00000 0.00000 0.00000 27 4ZZ -0.00066 -0.01065 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 0.88620 22 3PX 0.00000 0.03022 23 3PY 0.00000 0.00000 0.03022 24 3PZ 0.00000 0.00000 0.00000 0.03931 25 4XX -0.00016 0.00000 0.00000 0.00000 0.00169 26 4YY -0.00016 0.00000 0.00000 0.00000 0.00056 27 4ZZ -0.03474 0.00000 0.00000 0.00000 -0.00054 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 0.00169 27 4ZZ -0.00054 0.00593 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00326 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00326 Gross orbital populations: 1 1 1 O 1S 1.99277 2 2S 0.93960 3 2PX 0.90690 4 2PY 0.90690 5 2PZ 1.05735 6 3S 0.90153 7 3PX 0.54112 8 3PY 0.54112 9 3PZ 0.35557 10 4XX -0.00619 11 4YY -0.00619 12 4ZZ 0.00218 13 4XY 0.00000 14 4XZ 0.01177 15 4YZ 0.01177 16 2 C 1S 1.99328 17 2S 0.83860 18 2PX 0.36838 19 2PY 0.36838 20 2PZ 0.84812 21 3S 1.01112 22 3PX 0.14917 23 3PY 0.14917 24 3PZ 0.11118 25 4XX -0.02020 26 4YY -0.02020 27 4ZZ 0.00147 28 4XY 0.00000 29 4XZ 0.02266 30 4YZ 0.02266 Condensed to atoms (all electrons): 1 2 1 O 7.564138 0.592061 2 C 0.592061 5.251740 Mulliken charges: 1 1 O -0.156199 2 C 0.156199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.156199 2 C 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=-1.100672506162D-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 ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99982 -18.98315 2 O 1 S Val( 2S) 1.72626 -1.01749 3 O 1 S Ryd( 3S) 0.00554 1.78484 4 O 1 S Ryd( 4S) 0.00013 3.12077 5 O 1 px Val( 2p) 1.52498 -0.35189 6 O 1 px Ryd( 3p) 0.00003 0.91059 7 O 1 py Val( 2p) 1.52498 -0.35189 8 O 1 py Ryd( 3p) 0.00003 0.91059 9 O 1 pz Val( 2p) 1.68642 -0.42976 10 O 1 pz Ryd( 3p) 0.00121 1.07948 11 O 1 dxy Ryd( 3d) 0.00000 1.69572 12 O 1 dxz Ryd( 3d) 0.00686 1.79412 13 O 1 dyz Ryd( 3d) 0.00686 1.79412 14 O 1 dx2y2 Ryd( 3d) 0.00000 1.69572 15 O 1 dz2 Ryd( 3d) 0.01481 2.45569 16 C 2 S Cor( 1S) 1.99980 -10.15238 17 C 2 S Val( 2S) 1.65435 -0.44387 18 C 2 S Ryd( 3S) 0.01995 0.78506 19 C 2 S Ryd( 4S) 0.00006 3.76849 20 C 2 px Val( 2p) 0.46608 -0.08803 21 C 2 px Ryd( 3p) 0.00001 0.50533 22 C 2 py Val( 2p) 0.46608 -0.08803 23 C 2 py Ryd( 3p) 0.00001 0.50533 24 C 2 pz Val( 2p) 0.87783 0.10027 25 C 2 pz Ryd( 3p) 0.01180 0.58142 26 C 2 dxy Ryd( 3d) 0.00000 1.73080 27 C 2 dxz Ryd( 3d) 0.00204 2.35142 28 C 2 dyz Ryd( 3d) 0.00204 2.35142 29 C 2 dx2y2 Ryd( 3d) 0.00000 1.73080 30 C 2 dz2 Ryd( 3d) 0.00201 2.52848 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.49795 1.99982 6.46265 0.03548 8.49795 C 2 0.49795 1.99980 3.46434 0.03792 5.50205 ======================================================================= * 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 ---------------------------------------------------------------------------- O 1 [core]2S( 1.73)2p( 4.74)3S( 0.01)3d( 0.03) C 2 [core]2S( 1.65)2p( 1.81)3S( 0.02)3p( 0.01)3d( 0.01) 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) O 1 - C 2 ( 76.59%) 0.8752* O 1 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 ( 23.41%) 0.4838* C 2 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 2. (2.00000) BD ( 2) O 1 - C 2 ( 76.59%) 0.8752* O 1 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 ( 23.41%) 0.4838* C 2 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 3. (2.00000) BD ( 3) O 1 - C 2 ( 72.00%) 0.8485* O 1 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 ( 28.00%) 0.5291* C 2 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 4. (1.99982) CR ( 1) O 1 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 5. (1.99980) CR ( 1) C 2 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 6. (1.99233) LP ( 1) O 1 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 7. (1.99814) LP ( 1) C 2 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 8. (0.00198) RY*( 1) O 1 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 9. (0.00004) RY*( 2) O 1 s( 66.84%)p 0.38( 25.13%)d 0.12( 8.04%) 10. (0.00000) RY*( 3) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) O 1 s( 93.22%)p 0.05( 4.66%)d 0.02( 2.12%) 13. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00001) RY*(10) O 1 s( 2.33%)p18.18( 42.36%)d23.75( 55.31%) 18. (0.00784) RY*( 1) C 2 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 19. (0.00002) RY*( 2) C 2 s( 63.02%)p 0.59( 36.98%)d 0.00( 0.00%) 20. (0.00002) RY*( 3) C 2 s( 0.73%)p 0.40( 0.29%)d99.99( 98.98%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) C 2 s( 99.23%)p 0.00( 0.05%)d 0.01( 0.73%) 23. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 28. (0.00000) BD*( 1) O 1 - C 2 ( 23.41%) 0.4838* O 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 76.59%) -0.8752* C 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 29. (0.00000) BD*( 2) O 1 - C 2 ( 23.41%) 0.4838* O 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 76.59%) -0.8752* C 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 30. (0.00000) BD*( 3) O 1 - C 2 ( 28.00%) 0.5291* O 1 s( 47.75%)p 1.08( 51.44%)d 0.02( 0.81%) ( 72.00%) -0.8485* C 2 s( 25.50%)p 2.91( 74.24%)d 0.01( 0.27%) 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 ======================================================================================== 1. BD ( 1) O 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) O 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) O 1 -- -- 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 3. BD ( 3) O 1 - C 2 / 18. RY*( 1) C 2 0.83 1.99 0.036 4. CR ( 1) O 1 / 18. RY*( 1) C 2 4.19 19.71 0.257 5. CR ( 1) C 2 / 8. RY*( 1) O 1 1.30 11.95 0.112 6. LP ( 1) O 1 / 18. RY*( 1) C 2 9.33 1.50 0.106 7. LP ( 1) C 2 / 8. RY*( 1) O 1 3.30 2.29 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO) 1. BD ( 1) O 1 - C 2 2.00000 -0.47515 2. BD ( 2) O 1 - C 2 2.00000 -0.47515 3. BD ( 3) O 1 - C 2 2.00000 -1.25818 18(g) 4. CR ( 1) O 1 1.99982 -18.98394 18(v) 5. CR ( 1) C 2 1.99980 -10.15257 8(v) 6. LP ( 1) O 1 1.99233 -0.76806 18(v) 7. LP ( 1) C 2 1.99814 -0.48898 8(v) 8. RY*( 1) O 1 0.00198 1.79755 9. RY*( 2) O 1 0.00004 2.07049 10. RY*( 3) O 1 0.00000 0.91095 11. RY*( 4) O 1 0.00000 0.91095 12. RY*( 5) O 1 0.00000 2.09257 13. RY*( 6) O 1 0.00000 1.69572 14. RY*( 7) O 1 0.00000 1.79591 15. RY*( 8) O 1 0.00000 1.79591 16. RY*( 9) O 1 0.00000 1.69572 17. RY*( 10) O 1 0.00001 2.47490 18. RY*( 1) C 2 0.00784 0.73072 19. RY*( 2) C 2 0.00002 0.73051 20. RY*( 3) C 2 0.00002 2.55349 21. RY*( 4) C 2 0.00000 0.50615 22. RY*( 5) C 2 0.00000 3.54394 23. RY*( 6) C 2 0.00000 1.73080 24. RY*( 7) C 2 0.00000 2.34141 25. RY*( 8) C 2 0.00000 2.34141 26. RY*( 9) C 2 0.00000 1.73080 27. RY*( 10) C 2 0.00000 0.50615 28. BD*( 1) O 1 - C 2 0.00000 0.04228 29. BD*( 2) O 1 - C 2 0.00000 0.04228 30. BD*( 3) O 1 - C 2 0.00000 0.83541 ------------------------------- 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 8 0.000000000 0.000000000 0.058377397 2 6 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 8 0 0.000000 0.000000 0.487547 2 6 0 0.000000 0.000000 -0.646890 --------------------------------------------------------------------- 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 8 0 0.000000 0.000000 0.486187 2 6 0 0.000000 0.000000 -0.648250 --------------------------------------------------------------------- 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\1styearlab\co_optimisation.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=994323. 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 8 0.000000000 0.000000000 0.008478236 2 6 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 8 0 0.000000 0.000000 0.489299 2 6 0 0.000000 0.000000 -0.648642 --------------------------------------------------------------------- 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 8 0 0.000000 0.000000 0.487689 2 6 0 0.000000 0.000000 -0.650252 --------------------------------------------------------------------- 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 22.3214661848 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\1styearlab\co_optimisation.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=994323. 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 8 0.000000000 0.000000000 -0.000007505 2 6 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=-2.196577D-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 8 0 0.000000 0.000000 0.489299 2 6 0 0.000000 0.000000 -0.648642 --------------------------------------------------------------------- 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 8 0 0.000000 0.000000 0.487689 2 6 0 0.000000 0.000000 -0.650252 --------------------------------------------------------------------- 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 O 1S 0.99277 -0.00039 -0.20165 -0.11653 0.00000 2 2S 0.02595 0.00034 0.44557 0.26109 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.56457 5 2PZ -0.00130 0.00030 -0.17830 0.48997 0.00000 6 3S 0.01347 -0.00427 0.35914 0.44945 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.33951 9 3PZ -0.00165 0.00360 -0.04039 0.23141 0.00000 10 4XX -0.00812 0.00035 -0.00603 0.00224 0.00000 11 4YY -0.00812 0.00035 -0.00603 0.00224 0.00000 12 4ZZ -0.00732 -0.00105 0.01132 -0.03606 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 -0.03369 16 2 C 1S 0.00005 0.99281 -0.11557 0.13532 0.00000 17 2S 0.00030 0.04861 0.22354 -0.30072 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.31546 20 2PZ -0.00042 0.00411 0.21701 -0.11008 0.00000 21 3S -0.00358 -0.00218 0.04930 -0.22835 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.12738 24 3PZ -0.00220 0.00091 -0.01533 0.01402 0.00000 25 4XX 0.00008 -0.01024 -0.02263 0.01276 0.00000 26 4YY 0.00008 -0.01024 -0.02263 0.01276 0.00000 27 4ZZ -0.00105 -0.00795 0.03014 0.00662 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 0.03942 6 7 8 9 10 O O V V V Eigenvalues -- -0.46742 -0.37145 -0.02178 -0.02178 0.26241 1 1 O 1S 0.00000 0.01098 0.00000 0.00000 -0.10928 2 2S 0.00000 -0.03932 0.00000 0.00000 0.14451 3 2PX 0.56457 0.00000 0.00000 -0.40923 0.00000 4 2PY 0.00000 0.00000 -0.40923 0.00000 0.00000 5 2PZ 0.00000 0.28353 0.00000 0.00000 -0.11462 6 3S 0.00000 -0.00318 0.00000 0.00000 2.27734 7 3PX 0.33951 0.00000 0.00000 -0.43447 0.00000 8 3PY 0.00000 0.00000 -0.43447 0.00000 0.00000 9 3PZ 0.00000 0.14869 0.00000 0.00000 -0.87853 10 4XX 0.00000 0.00066 0.00000 0.00000 -0.06157 11 4YY 0.00000 0.00066 0.00000 0.00000 -0.06157 12 4ZZ 0.00000 -0.00605 0.00000 0.00000 0.02030 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03369 0.00000 0.00000 -0.01019 0.00000 15 4YZ 0.00000 0.00000 -0.01019 0.00000 0.00000 16 2 C 1S 0.00000 -0.14607 0.00000 0.00000 0.03369 17 2S 0.00000 0.27414 0.00000 0.00000 0.07764 18 2PX 0.31546 0.00000 0.00000 0.55243 0.00000 19 2PY 0.00000 0.00000 0.55243 0.00000 0.00000 20 2PZ 0.00000 -0.44417 0.00000 0.00000 -0.16171 21 3S 0.00000 0.61931 0.00000 0.00000 -2.06868 22 3PX 0.12738 0.00000 0.00000 0.60168 0.00000 23 3PY 0.00000 0.00000 0.60168 0.00000 0.00000 24 3PZ 0.00000 -0.13934 0.00000 0.00000 -1.92676 25 4XX 0.00000 0.00549 0.00000 0.00000 0.00227 26 4YY 0.00000 0.00549 0.00000 0.00000 0.00227 27 4ZZ 0.00000 -0.04443 0.00000 0.00000 0.00715 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03942 0.00000 0.00000 -0.01025 0.00000 30 4YZ 0.00000 0.00000 -0.01025 0.00000 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 O 1S 0.00000 0.00000 0.00994 0.05857 -0.02250 2 2S 0.00000 0.00000 -0.13244 -0.29077 -0.42317 3 2PX 0.00000 -0.07243 0.00000 0.00000 0.00000 4 2PY -0.07243 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.12351 0.22386 -0.77965 6 3S 0.00000 0.00000 -0.08491 0.07796 0.64614 7 3PX 0.00000 -0.06048 0.00000 0.00000 0.00000 8 3PY -0.06048 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.33978 0.75930 1.07146 10 4XX 0.00000 0.00000 -0.02699 -0.12484 -0.14725 11 4YY 0.00000 0.00000 -0.02699 -0.12484 -0.14725 12 4ZZ 0.00000 0.00000 -0.06632 0.16302 -0.33602 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.08263 0.00000 0.00000 0.00000 15 4YZ 0.08263 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.05203 -0.04716 0.07189 17 2S 0.00000 0.00000 -1.09144 0.99999 0.34651 18 2PX 0.00000 -0.99807 0.00000 0.00000 0.00000 19 2PY -0.99807 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.65481 0.89302 -0.16370 21 3S 0.00000 0.00000 1.55222 -0.43495 -0.02479 22 3PX 0.00000 1.15231 0.00000 0.00000 0.00000 23 3PY 1.15231 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.47715 -0.48015 0.12581 25 4XX 0.00000 0.00000 -0.09599 0.09158 -0.07827 26 4YY 0.00000 0.00000 -0.09599 0.09158 -0.07827 27 4ZZ 0.00000 0.00000 -0.06294 -0.07341 0.29533 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02785 0.00000 0.00000 0.00000 30 4YZ -0.02785 0.00000 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12 4ZZ 0.00228 13 4XY 0.00000 14 4XZ 0.01130 15 4YZ 0.01130 16 2 C 1S 1.99324 17 2S 0.84607 18 2PX 0.36008 19 2PY 0.36008 20 2PZ 0.83709 21 3S 1.00654 22 3PX 0.15429 23 3PY 0.15429 24 3PZ 0.11102 25 4XX -0.02039 26 4YY -0.02039 27 4ZZ 0.00105 28 4XY 0.00000 29 4XZ 0.02132 30 4YZ 0.02132 Condensed to atoms (all electrons): 1 2 1 O 7.600472 0.573906 2 C 0.573906 5.251716 Mulliken charges: 1 1 O -0.174378 2 C 0.174378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.174378 2 C 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= 2.232146618484D+01 E-N=-3.103254539731D+02 KE= 1.123290192392D+02 Symmetry A1 KE= 1.042143696552D+02 Symmetry A2 KE=-4.611366581733D-51 Symmetry B1 KE= 4.057324791989D+00 Symmetry B2 KE= 4.057324791989D+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 ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99983 -18.99798 2 O 1 S Val( 2S) 1.73886 -1.01701 3 O 1 S Ryd( 3S) 0.00518 1.76710 4 O 1 S Ryd( 4S) 0.00014 3.08998 5 O 1 px Val( 2p) 1.52910 -0.35042 6 O 1 px Ryd( 3p) 0.00003 0.91041 7 O 1 py Val( 2p) 1.52910 -0.35042 8 O 1 py Ryd( 3p) 0.00003 0.91041 9 O 1 pz Val( 2p) 1.67617 -0.42221 10 O 1 pz Ryd( 3p) 0.00101 1.07651 11 O 1 dxy Ryd( 3d) 0.00000 1.70072 12 O 1 dxz Ryd( 3d) 0.00648 1.78708 13 O 1 dyz Ryd( 3d) 0.00648 1.78708 14 O 1 dx2y2 Ryd( 3d) 0.00000 1.70072 15 O 1 dz2 Ryd( 3d) 0.01389 2.43756 16 C 2 S Cor( 1S) 1.99982 -10.16975 17 C 2 S Val( 2S) 1.66517 -0.45230 18 C 2 S Ryd( 3S) 0.01976 0.77214 19 C 2 S Ryd( 4S) 0.00006 3.77601 20 C 2 px Val( 2p) 0.46235 -0.09534 21 C 2 px Ryd( 3p) 0.00002 0.50622 22 C 2 py Val( 2p) 0.46235 -0.09534 23 C 2 py Ryd( 3p) 0.00002 0.50622 24 C 2 pz Val( 2p) 0.86672 0.08578 25 C 2 pz Ryd( 3p) 0.01141 0.57528 26 C 2 dxy Ryd( 3d) 0.00000 1.72087 27 C 2 dxz Ryd( 3d) 0.00201 2.32037 28 C 2 dyz Ryd( 3d) 0.00201 2.32037 29 C 2 dx2y2 Ryd( 3d) 0.00000 1.72087 30 C 2 dz2 Ryd( 3d) 0.00201 2.49427 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.50628 1.99983 6.47322 0.03323 8.50628 C 2 0.50628 1.99982 3.45660 0.03730 5.49372 ======================================================================= * 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 ---------------------------------------------------------------------------- O 1 [core]2S( 1.74)2p( 4.73)3S( 0.01)3d( 0.03) C 2 [core]2S( 1.67)2p( 1.79)3S( 0.02)3p( 0.01)3d( 0.01) 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) O 1 - C 2 ( 76.78%) 0.8762* O 1 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 ( 23.22%) 0.4819* C 2 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 2. (2.00000) BD ( 2) O 1 - C 2 ( 76.78%) 0.8762* O 1 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 ( 23.22%) 0.4819* C 2 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 3. (2.00000) BD ( 3) O 1 - C 2 ( 72.03%) 0.8487* O 1 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 ( 27.97%) 0.5288* C 2 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 4. (1.99983) CR ( 1) O 1 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 5. (1.99982) CR ( 1) C 2 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 6. (1.99279) LP ( 1) O 1 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 7. (1.99838) LP ( 1) C 2 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 8. (0.00173) RY*( 1) O 1 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 9. (0.00004) RY*( 2) O 1 s( 65.63%)p 0.44( 28.65%)d 0.09( 5.72%) 10. (0.00000) RY*( 3) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) O 1 s( 92.45%)p 0.06( 5.83%)d 0.02( 1.72%) 13. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 15. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 16. (0.00000) RY*( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00001) RY*(10) O 1 s( 4.19%)p 9.12( 38.21%)d13.75( 57.60%) 18. (0.00737) RY*( 1) C 2 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 19. (0.00002) RY*( 2) C 2 s( 63.77%)p 0.57( 36.23%)d 0.00( 0.00%) 20. (0.00001) RY*( 3) C 2 s( 0.92%)p 0.32( 0.30%)d99.99( 98.79%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) C 2 s( 99.03%)p 0.00( 0.05%)d 0.01( 0.92%) 23. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 28. (0.00000) BD*( 1) O 1 - C 2 ( 23.22%) 0.4819* O 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) ( 76.78%) -0.8762* C 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 29. (0.00000) BD*( 2) O 1 - C 2 ( 23.22%) 0.4819* O 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) ( 76.78%) -0.8762* C 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 30. (0.00000) BD*( 3) O 1 - C 2 ( 27.97%) 0.5288* O 1 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) ( 72.03%) -0.8487* C 2 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) 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 ======================================================================================== 1. BD ( 1) O 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) O 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) O 1 -- -- 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 3. BD ( 3) O 1 - C 2 / 18. RY*( 1) C 2 0.78 1.93 0.035 4. CR ( 1) O 1 / 18. RY*( 1) C 2 3.96 19.71 0.250 5. CR ( 1) C 2 / 8. RY*( 1) O 1 1.16 12.01 0.105 6. LP ( 1) O 1 / 18. RY*( 1) C 2 8.73 1.49 0.102 7. LP ( 1) C 2 / 8. RY*( 1) O 1 2.92 2.33 0.074 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO) 1. BD ( 1) O 1 - C 2 2.00000 -0.46742 2. BD ( 2) O 1 - C 2 2.00000 -0.46742 3. BD ( 3) O 1 - C 2 2.00000 -1.21546 18(g) 4. CR ( 1) O 1 1.99983 -18.99872 18(v) 5. CR ( 1) C 2 1.99982 -10.16992 8(v) 6. LP ( 1) O 1 1.99279 -0.77436 18(v) 7. LP ( 1) C 2 1.99838 -0.49151 8(v) 8. RY*( 1) O 1 0.00173 1.84157 9. RY*( 2) O 1 0.00004 2.00214 10. RY*( 3) O 1 0.00000 0.91074 11. RY*( 4) O 1 0.00000 0.91074 12. RY*( 5) O 1 0.00000 1.95328 13. RY*( 6) O 1 0.00000 1.70072 14. RY*( 7) O 1 0.00000 1.78880 15. RY*( 8) O 1 0.00000 1.78880 16. RY*( 9) O 1 0.00000 1.70072 17. RY*( 10) O 1 0.00001 2.56867 18. RY*( 1) C 2 0.00737 0.71293 19. RY*( 2) C 2 0.00002 0.73107 20. RY*( 3) C 2 0.00001 2.52716 21. RY*( 4) C 2 0.00000 0.50786 22. RY*( 5) C 2 0.00000 3.54897 23. RY*( 6) C 2 0.00000 1.72087 24. RY*( 7) C 2 0.00000 2.31070 25. RY*( 8) C 2 0.00000 2.31070 26. RY*( 9) C 2 0.00000 1.72087 27. RY*( 10) C 2 0.00000 0.50786 28. BD*( 1) O 1 - C 2 0.00000 0.02765 29. BD*( 2) O 1 - C 2 0.00000 0.02765 30. BD*( 3) O 1 - C 2 0.00000 0.77957 ------------------------------- 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-CHWS-144|FOpt|RB3LYP|6-31G(d,p)|C1O1|XLT15|24-Fe b-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||co_optimisation||0,1|O,0.,0.,0.4892989459|C, 0.,0.,-0.6486418059||Version=EM64W-G09RevD.01|State=1-SG|HF=-113.30945 31|RMSD=3.527e-009|RMSF=4.333e-006|Dipole=0.,0.,0.0235541|Quadrupole=0 .5125945,0.5125945,-1.0251889,0.,0.,0.|PG=C*V [C*(C1O1)]||@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 24 17:49:54 2016. 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\1styearlab\co_optimisation.chk" --------------- co_optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.,0.,0.4892989459 C,0,0.,0.,-0.6486418059 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 8 0 0.000000 0.000000 0.489299 2 6 0 0.000000 0.000000 -0.648642 --------------------------------------------------------------------- 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 8 0 0.000000 0.000000 0.487689 2 6 0 0.000000 0.000000 -0.650252 --------------------------------------------------------------------- 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 22.3214661848 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\1styearlab\co_optimisation.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=994323. 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= 2.22D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 9.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. 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 O 1S 0.99277 -0.00039 -0.20165 -0.11653 0.00000 2 2S 0.02595 0.00034 0.44557 0.26109 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.56457 5 2PZ -0.00130 0.00030 -0.17830 0.48997 0.00000 6 3S 0.01347 -0.00427 0.35914 0.44945 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.33951 9 3PZ -0.00165 0.00360 -0.04039 0.23141 0.00000 10 4XX -0.00812 0.00035 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0.00000 0.00000 -0.00588 0.00001 17 2S -0.04663 0.00000 0.00000 0.04551 -0.00061 18 2PX 0.00000 0.06800 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.06800 0.00000 0.00000 20 2PZ 0.02118 0.00000 0.00000 0.04675 -0.00082 21 3S -0.10324 0.00000 0.00000 -0.03802 -0.00025 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 0.00155 0.00000 0.00000 -0.00077 0.00005 25 4XX -0.00130 0.00000 0.00000 -0.00427 0.00005 26 4YY -0.00130 0.00000 0.00000 -0.00427 0.00002 27 4ZZ 0.01251 0.00000 0.00000 0.00554 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00718 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00718 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00022 12 4ZZ -0.00006 0.00304 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00227 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 16 2 C 1S 0.00001 -0.00169 0.00000 0.00000 0.00000 17 2S -0.00061 0.01069 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00639 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00639 20 2PZ -0.00082 0.00847 0.00000 0.00000 0.00000 21 3S -0.00025 0.00427 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00151 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00151 24 3PZ 0.00005 0.00015 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00036 0.00000 0.00000 0.00000 26 4YY 0.00005 -0.00036 0.00000 0.00000 0.00000 27 4ZZ -0.00009 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 C 1S 2.07734 17 2S -0.02555 0.43584 18 2PX 0.00000 0.00000 0.19903 19 2PY 0.00000 0.00000 0.00000 0.19903 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.51303 21 3S -0.04762 0.40510 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04579 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04579 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06498 25 4XX -0.00105 -0.01120 0.00000 0.00000 0.00000 26 4YY -0.00105 -0.01120 0.00000 0.00000 0.00000 27 4ZZ -0.00063 -0.01111 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 0.87627 22 3PX 0.00000 0.03245 23 3PY 0.00000 0.00000 0.03245 24 3PZ 0.00000 0.00000 0.00000 0.03970 25 4XX -0.00076 0.00000 0.00000 0.00000 0.00162 26 4YY -0.00076 0.00000 0.00000 0.00000 0.00054 27 4ZZ -0.03467 0.00000 0.00000 0.00000 -0.00051 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 0.00162 27 4ZZ -0.00051 0.00598 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00311 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 Gross orbital populations: 1 1 1 O 1S 1.99279 2 2S 0.94232 3 2PX 0.90507 4 2PY 0.90507 5 2PZ 1.04436 6 3S 0.91401 7 3PX 0.54795 8 3PY 0.54795 9 3PZ 0.36246 10 4XX -0.00623 11 4YY -0.00623 12 4ZZ 0.00228 13 4XY 0.00000 14 4XZ 0.01130 15 4YZ 0.01130 16 2 C 1S 1.99324 17 2S 0.84607 18 2PX 0.36008 19 2PY 0.36008 20 2PZ 0.83709 21 3S 1.00654 22 3PX 0.15429 23 3PY 0.15429 24 3PZ 0.11102 25 4XX -0.02039 26 4YY -0.02039 27 4ZZ 0.00105 28 4XY 0.00000 29 4XZ 0.02132 30 4YZ 0.02132 Condensed to atoms (all electrons): 1 2 1 O 7.600472 0.573906 2 C 0.573906 5.251716 Mulliken charges: 1 1 O -0.174378 2 C 0.174378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.174378 2 C 0.174378 APT charges: 1 1 O -0.223146 2 C 0.223146 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.223146 2 C 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= 2.232146618484D+01 E-N=-3.103254540568D+02 KE= 1.123290192781D+02 Symmetry A1 KE= 1.042143696640D+02 Symmetry A2 KE= 1.444632664338D-50 Symmetry B1 KE= 4.057324807058D+00 Symmetry B2 KE= 4.057324807058D+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 ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99983 -18.99798 2 O 1 S Val( 2S) 1.73886 -1.01701 3 O 1 S Ryd( 3S) 0.00518 1.76710 4 O 1 S Ryd( 4S) 0.00014 3.08998 5 O 1 px Val( 2p) 1.52910 -0.35042 6 O 1 px Ryd( 3p) 0.00003 0.91041 7 O 1 py Val( 2p) 1.52910 -0.35042 8 O 1 py Ryd( 3p) 0.00003 0.91041 9 O 1 pz Val( 2p) 1.67617 -0.42221 10 O 1 pz Ryd( 3p) 0.00101 1.07651 11 O 1 dxy Ryd( 3d) 0.00000 1.70072 12 O 1 dxz Ryd( 3d) 0.00648 1.78708 13 O 1 dyz Ryd( 3d) 0.00648 1.78708 14 O 1 dx2y2 Ryd( 3d) 0.00000 1.70072 15 O 1 dz2 Ryd( 3d) 0.01389 2.43756 16 C 2 S Cor( 1S) 1.99982 -10.16975 17 C 2 S Val( 2S) 1.66517 -0.45230 18 C 2 S Ryd( 3S) 0.01976 0.77214 19 C 2 S Ryd( 4S) 0.00006 3.77601 20 C 2 px Val( 2p) 0.46235 -0.09534 21 C 2 px Ryd( 3p) 0.00002 0.50622 22 C 2 py Val( 2p) 0.46235 -0.09534 23 C 2 py Ryd( 3p) 0.00002 0.50622 24 C 2 pz Val( 2p) 0.86672 0.08578 25 C 2 pz Ryd( 3p) 0.01141 0.57528 26 C 2 dxy Ryd( 3d) 0.00000 1.72087 27 C 2 dxz Ryd( 3d) 0.00201 2.32037 28 C 2 dyz Ryd( 3d) 0.00201 2.32037 29 C 2 dx2y2 Ryd( 3d) 0.00000 1.72087 30 C 2 dz2 Ryd( 3d) 0.00201 2.49427 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.50628 1.99983 6.47322 0.03323 8.50628 C 2 0.50628 1.99982 3.45660 0.03730 5.49372 ======================================================================= * 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 ---------------------------------------------------------------------------- O 1 [core]2S( 1.74)2p( 4.73)3S( 0.01)3d( 0.03) C 2 [core]2S( 1.67)2p( 1.79)3S( 0.02)3p( 0.01)3d( 0.01) 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) O 1 - C 2 ( 76.78%) 0.8762* O 1 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 ( 23.22%) 0.4819* C 2 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 2. (2.00000) BD ( 2) O 1 - C 2 ( 76.78%) 0.8762* O 1 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 ( 23.22%) 0.4819* C 2 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 3. (2.00000) BD ( 3) O 1 - C 2 ( 72.03%) 0.8487* O 1 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 ( 27.97%) 0.5288* C 2 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 4. (1.99983) CR ( 1) O 1 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 5. (1.99982) CR ( 1) C 2 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 6. (1.99279) LP ( 1) O 1 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 7. (1.99838) LP ( 1) C 2 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 8. (0.00173) RY*( 1) O 1 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 9. (0.00004) RY*( 2) O 1 s( 65.63%)p 0.44( 28.65%)d 0.09( 5.72%) 10. (0.00000) RY*( 3) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) O 1 s( 92.45%)p 0.06( 5.83%)d 0.02( 1.72%) 13. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 15. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 16. (0.00000) RY*( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00001) RY*(10) O 1 s( 4.19%)p 9.12( 38.21%)d13.75( 57.60%) 18. (0.00737) RY*( 1) C 2 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 19. (0.00002) RY*( 2) C 2 s( 63.77%)p 0.57( 36.23%)d 0.00( 0.00%) 20. (0.00001) RY*( 3) C 2 s( 0.92%)p 0.32( 0.30%)d99.99( 98.79%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) C 2 s( 99.03%)p 0.00( 0.05%)d 0.01( 0.92%) 23. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 28. (0.00000) BD*( 1) O 1 - C 2 ( 23.22%) 0.4819* O 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) ( 76.78%) -0.8762* C 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 29. (0.00000) BD*( 2) O 1 - C 2 ( 23.22%) 0.4819* O 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) ( 76.78%) -0.8762* C 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 30. (0.00000) BD*( 3) O 1 - C 2 ( 27.97%) 0.5288* O 1 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) ( 72.03%) -0.8487* C 2 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) 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 ======================================================================================== 1. BD ( 1) O 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) O 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) O 1 -- -- 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 3. BD ( 3) O 1 - C 2 / 18. RY*( 1) C 2 0.78 1.93 0.035 4. CR ( 1) O 1 / 18. RY*( 1) C 2 3.96 19.71 0.250 5. CR ( 1) C 2 / 8. RY*( 1) O 1 1.16 12.01 0.105 6. LP ( 1) O 1 / 18. RY*( 1) C 2 8.73 1.49 0.102 7. LP ( 1) C 2 / 8. RY*( 1) O 1 2.92 2.33 0.074 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO) 1. BD ( 1) O 1 - C 2 2.00000 -0.46742 2. BD ( 2) O 1 - C 2 2.00000 -0.46742 3. BD ( 3) O 1 - C 2 2.00000 -1.21546 18(g) 4. CR ( 1) O 1 1.99983 -18.99872 18(v) 5. CR ( 1) C 2 1.99982 -10.16992 8(v) 6. LP ( 1) O 1 1.99279 -0.77436 18(v) 7. LP ( 1) C 2 1.99838 -0.49151 8(v) 8. RY*( 1) O 1 0.00173 1.84157 9. RY*( 2) O 1 0.00004 2.00214 10. RY*( 3) O 1 0.00000 0.91074 11. RY*( 4) O 1 0.00000 0.91074 12. RY*( 5) O 1 0.00000 1.95328 13. RY*( 6) O 1 0.00000 1.70072 14. RY*( 7) O 1 0.00000 1.78880 15. RY*( 8) O 1 0.00000 1.78880 16. RY*( 9) O 1 0.00000 1.70072 17. RY*( 10) O 1 0.00001 2.56867 18. RY*( 1) C 2 0.00737 0.71293 19. RY*( 2) C 2 0.00002 0.73107 20. RY*( 3) C 2 0.00001 2.52716 21. RY*( 4) C 2 0.00000 0.50786 22. RY*( 5) C 2 0.00000 3.54897 23. RY*( 6) C 2 0.00000 1.72087 24. RY*( 7) C 2 0.00000 2.31070 25. RY*( 8) C 2 0.00000 2.31070 26. RY*( 9) C 2 0.00000 1.72087 27. RY*( 10) C 2 0.00000 0.50786 28. BD*( 1) O 1 - C 2 0.00000 0.02765 29. BD*( 2) O 1 - C 2 0.00000 0.02765 30. BD*( 3) O 1 - C 2 0.00000 0.77957 ------------------------------- 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 --- 0.0012 0.0018 0.0018 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 8 0.00 0.00 0.60 2 6 0.00 0.00 -0.80 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 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 8 0.000000000 0.000000000 -0.000007500 2 6 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=-2.221239D-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-CHWS-144|Freq|RB3LYP|6-31G(d,p)|C1O1|XLT15|24-Fe b-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||co_optimisation||0,1|O,0.,0.,0.4892989459|C,0.,0.,-0.64864 18059||Version=EM64W-G09RevD.01|State=1-SG|HF=-113.3094531|RMSD=2.223e -010|RMSF=4.330e-006|ZeroPoint=0.0050325|Thermal=0.0073932|Dipole=0.,0 .,0.0235541|DipoleDeriv=0.0109488,0.,0.,0.,0.0109488,0.,0.,0.,-0.69133 6,-0.0109488,0.,0.,0.,-0.0109488,0.,0.,0.,0.691336|Polar=7.9807015,0., 7.9807015,0.,0.,12.6067773|PG=C*V [C*(C1O1)]|NImag=0||0.00000249,0.,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|||@ NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 24 17:50:02 2016.