Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6840. 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 18-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\zy3915\Desktop\1styearlab\Zy3915_CO_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. 0.66789 C 0. 0. -0.89051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5584 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 0.667886 2 6 0 0.000000 0.000000 -0.890514 --------------------------------------------------------------------- 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 0.667886 2 6 0 0.000000 0.000000 -0.890514 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 30.3511598 30.3511598 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 16.2990926670 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= 3.93D-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) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (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) = -113.141001992 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0150 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.25017 -10.40322 -0.97342 -0.58408 -0.37960 Alpha occ. eigenvalues -- -0.36205 -0.36205 Alpha virt. eigenvalues -- -0.13734 -0.13734 0.06947 0.47913 0.50795 Alpha virt. eigenvalues -- 0.50795 0.55206 0.85337 0.90219 0.90219 Alpha virt. eigenvalues -- 1.23059 1.44536 1.44536 1.58984 1.58984 Alpha virt. eigenvalues -- 1.75783 1.80710 1.80710 2.16078 2.16078 Alpha virt. eigenvalues -- 2.64808 3.40230 3.86714 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25017 -10.40322 -0.97342 -0.58408 -0.37960 1 1 O 1S 0.99304 -0.00009 -0.21486 0.09196 -0.02480 2 2S 0.02594 0.00001 0.49044 -0.20991 0.03955 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00055 0.00001 -0.08574 -0.26671 0.46352 6 3S 0.00906 0.00120 0.48715 -0.31633 0.12307 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00034 0.00039 -0.05243 -0.13200 0.28594 10 4XX -0.00740 0.00001 -0.00630 0.00110 -0.00276 11 4YY -0.00740 0.00001 -0.00630 0.00110 -0.00276 12 4ZZ -0.00745 -0.00093 0.01177 0.02404 -0.02126 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 0.00002 0.99304 -0.06824 -0.20249 -0.09218 17 2S -0.00004 0.04513 0.14435 0.46325 0.19524 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00028 0.00144 0.11015 0.03022 -0.42373 21 3S -0.00127 -0.00525 0.06784 0.47040 0.36602 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00080 -0.00080 -0.00096 -0.00594 -0.17699 25 4XX 0.00013 -0.00930 -0.00889 -0.01436 0.00038 26 4YY 0.00013 -0.00930 -0.00889 -0.01436 0.00038 27 4ZZ 0.00043 -0.00889 0.01704 -0.00989 -0.04071 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 6 7 8 9 10 O O V V V Eigenvalues -- -0.36205 -0.36205 -0.13734 -0.13734 0.06947 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.07541 2 2S 0.00000 0.00000 0.00000 0.00000 -0.16299 3 2PX 0.56909 0.00000 -0.37180 0.00000 0.00000 4 2PY 0.00000 0.56909 0.00000 -0.37180 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45715 6 3S 0.00000 0.00000 0.00000 0.00000 -0.65267 7 3PX 0.38614 0.00000 -0.29811 0.00000 0.00000 8 3PY 0.00000 0.38614 0.00000 -0.29811 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.59577 10 4XX 0.00000 0.00000 0.00000 0.00000 0.01052 11 4YY 0.00000 0.00000 0.00000 0.00000 0.01052 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01198 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02215 0.00000 -0.00634 0.00000 0.00000 15 4YZ 0.00000 -0.02215 0.00000 -0.00634 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.07872 17 2S 0.00000 0.00000 0.00000 0.00000 0.17933 18 2PX 0.28747 0.00000 0.59100 0.00000 0.00000 19 2PY 0.00000 0.28747 0.00000 0.59100 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54803 21 3S 0.00000 0.00000 0.00000 0.00000 0.55769 22 3PX 0.19075 0.00000 0.45087 0.00000 0.00000 23 3PY 0.00000 0.19075 0.00000 0.45087 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.79291 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00788 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00788 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.03682 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.02244 0.00000 -0.00680 0.00000 0.00000 30 4YZ 0.00000 0.02244 0.00000 -0.00680 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.47913 0.50795 0.50795 0.55206 0.85337 1 1 O 1S 0.02133 0.00000 0.00000 0.01169 -0.01558 2 2S -0.02199 0.00000 0.00000 -0.26239 -0.90664 3 2PX 0.00000 -0.11111 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.11111 0.00000 0.00000 5 2PZ -0.22238 0.00000 0.00000 -0.10021 -0.63608 6 3S -0.76221 0.00000 0.00000 0.04700 1.81863 7 3PX 0.00000 -0.09337 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.09337 0.00000 0.00000 9 3PZ 0.44704 0.00000 0.00000 0.27170 0.62693 10 4XX 0.04354 0.00000 0.00000 -0.04983 -0.31950 11 4YY 0.04354 0.00000 0.00000 -0.04983 -0.31950 12 4ZZ -0.11262 0.00000 0.00000 -0.16446 -0.22585 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.02451 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.02451 0.00000 0.00000 16 2 C 1S -0.01879 0.00000 0.00000 0.03395 0.01201 17 2S -0.17125 0.00000 0.00000 -1.41688 0.44044 18 2PX 0.00000 -1.02443 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -1.02443 0.00000 0.00000 20 2PZ -0.92622 0.00000 0.00000 0.17809 0.16792 21 3S 0.62489 0.00000 0.00000 1.80726 -0.63378 22 3PX 0.00000 1.16058 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 1.16058 0.00000 0.00000 24 3PZ 1.55190 0.00000 0.00000 0.08676 -0.42616 25 4XX 0.00067 0.00000 0.00000 -0.08776 -0.01799 26 4YY 0.00067 0.00000 0.00000 -0.08776 -0.01799 27 4ZZ 0.00612 0.00000 0.00000 -0.11492 0.14878 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02303 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.02303 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.90219 0.90219 1.23059 1.44536 1.44536 1 1 O 1S 0.00000 0.00000 -0.06563 0.00000 0.00000 2 2S 0.00000 0.00000 -1.28772 0.00000 0.00000 3 2PX -0.93141 0.00000 0.00000 0.00000 0.07638 4 2PY 0.00000 -0.93141 0.00000 0.07638 0.00000 5 2PZ 0.00000 0.00000 0.62698 0.00000 0.00000 6 3S 0.00000 0.00000 3.13783 0.00000 0.00000 7 3PX 1.12465 0.00000 0.00000 0.00000 -0.21961 8 3PY 0.00000 1.12465 0.00000 -0.21961 0.00000 9 3PZ 0.00000 0.00000 -1.56742 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.26931 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.26931 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.57476 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00040 0.00000 0.00000 0.00000 -0.59868 15 4YZ 0.00000 0.00040 0.00000 -0.59868 0.00000 16 2 C 1S 0.00000 0.00000 0.01608 0.00000 0.00000 17 2S 0.00000 0.00000 0.34705 0.00000 0.00000 18 2PX 0.07296 0.00000 0.00000 0.00000 -0.08067 19 2PY 0.00000 0.07296 0.00000 -0.08067 0.00000 20 2PZ 0.00000 0.00000 -0.19967 0.00000 0.00000 21 3S 0.00000 0.00000 -1.55902 0.00000 0.00000 22 3PX -0.35767 0.00000 0.00000 0.00000 0.03881 23 3PY 0.00000 -0.35767 0.00000 0.03881 0.00000 24 3PZ 0.00000 0.00000 -1.02983 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.02771 0.00000 0.00000 26 4YY 0.00000 0.00000 -0.02771 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.04957 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.09609 0.00000 0.00000 0.00000 0.70253 30 4YZ 0.00000 0.09609 0.00000 0.70253 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.58984 1.58984 1.75783 1.80710 1.80710 1 1 O 1S 0.00000 0.00000 0.04451 0.00000 0.00000 2 2S 0.00000 0.00000 -0.04202 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.25606 0.00000 0.00000 6 3S 0.00000 0.00000 -0.54490 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.02971 0.00000 0.00000 10 4XX 0.32198 0.00000 -0.20808 0.80440 0.00000 11 4YY -0.32198 0.00000 -0.20808 -0.80440 0.00000 12 4ZZ 0.00000 0.00000 0.59304 0.00000 0.00000 13 4XY 0.00000 0.37179 0.00000 0.00000 0.92884 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 0.00000 0.00441 0.00000 0.00000 17 2S 0.00000 0.00000 -0.44450 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.29821 0.00000 0.00000 21 3S 0.00000 0.00000 0.56721 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.50780 0.00000 0.00000 25 4XX 0.79398 0.00000 -0.37533 -0.34688 0.00000 26 4YY -0.79398 0.00000 -0.37533 0.34688 0.00000 27 4ZZ 0.00000 0.00000 0.73951 0.00000 0.00000 28 4XY 0.00000 0.91681 0.00000 0.00000 -0.40054 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.16078 2.16078 2.64808 3.40230 3.86714 1 1 O 1S 0.00000 0.00000 -0.04723 -0.44691 0.10525 2 2S 0.00000 0.00000 -0.74550 0.24745 -0.17447 3 2PX 0.00000 0.11107 0.00000 0.00000 0.00000 4 2PY 0.11107 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.12704 0.14228 -0.04537 6 3S 0.00000 0.00000 2.02681 3.52693 -0.74557 7 3PX 0.00000 -0.29229 0.00000 0.00000 0.00000 8 3PY -0.29229 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.20703 -0.68090 -0.10291 10 4XX 0.00000 0.00000 -0.57265 -1.57786 0.26255 11 4YY 0.00000 0.00000 -0.57265 -1.57786 0.26255 12 4ZZ 0.00000 0.00000 0.89449 -1.20384 0.68314 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.84073 0.00000 0.00000 0.00000 15 4YZ 0.84073 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.11630 -0.09120 -0.41471 17 2S 0.00000 0.00000 -0.43045 0.80892 3.08331 18 2PX 0.00000 0.01012 0.00000 0.00000 0.00000 19 2PY 0.01012 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.47579 -0.07949 -0.14802 21 3S 0.00000 0.00000 -1.26075 -0.70900 0.79511 22 3PX 0.00000 0.21348 0.00000 0.00000 0.00000 23 3PY 0.21348 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.87193 -0.59401 0.07171 25 4XX 0.00000 0.00000 0.67466 -0.34106 -1.64710 26 4YY 0.00000 0.00000 0.67466 -0.34106 -1.64710 27 4ZZ 0.00000 0.00000 -0.76624 -0.45570 -1.89841 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.75784 0.00000 0.00000 0.00000 30 4YZ 0.75784 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.08275 2 2S -0.19979 0.57365 3 2PX 0.00000 0.00000 0.64773 4 2PY 0.00000 0.00000 0.00000 0.64773 5 2PZ -0.03628 0.06450 0.00000 0.00000 0.58668 6 3S -0.25562 0.62084 0.00000 0.00000 0.19928 7 3PX 0.00000 0.00000 0.43949 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.43949 0.00000 9 3PZ -0.01661 0.02660 0.00000 0.00000 0.34448 10 4XX -0.01166 -0.00725 0.00000 0.00000 -0.00206 11 4YY -0.01166 -0.00725 0.00000 0.00000 -0.00206 12 4ZZ -0.01437 -0.00061 0.00000 0.00000 -0.03454 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02521 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02521 0.00000 16 2 C 1S -0.00347 0.01081 0.00000 0.00000 0.03428 17 2S 0.01340 -0.03745 0.00000 0.00000 -0.09087 18 2PX 0.00000 0.00000 0.32719 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.32719 0.00000 20 2PZ -0.02021 0.06186 0.00000 0.00000 -0.42783 21 3S 0.03669 -0.10205 0.00000 0.00000 0.07675 22 3PX 0.00000 0.00000 0.21711 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21711 0.00000 24 3PZ 0.00650 -0.01249 0.00000 0.00000 -0.16075 25 4XX 0.00142 -0.00265 0.00000 0.00000 0.00953 26 4YY 0.00142 -0.00265 0.00000 0.00000 0.00953 27 4ZZ -0.00626 0.01766 0.00000 0.00000 -0.03539 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02554 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02554 0.00000 6 7 8 9 10 6 3S 0.70522 7 3PX 0.00000 0.29820 8 3PY 0.00000 0.00000 0.29820 9 3PZ 0.10281 0.00000 0.00000 0.20387 10 4XX -0.00765 0.00000 0.00000 -0.00121 0.00021 11 4YY -0.00765 0.00000 0.00000 -0.00121 0.00021 12 4ZZ -0.00911 0.00000 0.00000 -0.01973 0.00013 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01711 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01711 0.00000 0.00000 16 2 C 1S 0.04132 0.00000 0.00000 0.00867 0.00093 17 2S -0.10427 0.00000 0.00000 -0.02575 -0.00188 18 2PX 0.00000 0.22200 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.22200 0.00000 0.00000 20 2PZ -0.01609 0.00000 0.00000 -0.26185 0.00102 21 3S -0.14144 0.00000 0.00000 0.07801 -0.00182 22 3PX 0.00000 0.14731 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.14731 0.00000 0.00000 24 3PZ -0.04076 0.00000 0.00000 -0.09955 0.00099 25 4XX 0.00050 0.00000 0.00000 0.00493 0.00008 26 4YY 0.00050 0.00000 0.00000 0.00493 0.00008 27 4ZZ 0.01282 0.00000 0.00000 -0.02247 -0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01733 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01733 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00021 12 4ZZ 0.00013 0.00245 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00098 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00098 16 2 C 1S 0.00093 -0.00927 0.00000 0.00000 0.00000 17 2S -0.00188 0.01728 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01274 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01274 20 2PZ 0.00102 0.02206 0.00000 0.00000 0.00000 21 3S -0.00182 0.00868 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00845 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00845 24 3PZ 0.00099 0.00723 0.00000 0.00000 0.00000 25 4XX 0.00008 -0.00090 0.00000 0.00000 0.00000 26 4YY 0.00008 -0.00090 0.00000 0.00000 0.00000 27 4ZZ -0.00002 0.00167 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 -0.00099 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00099 16 17 18 19 20 16 2 C 1S 2.08055 17 2S -0.15368 0.55118 18 2PX 0.00000 0.00000 0.16528 19 2PY 0.00000 0.00000 0.00000 0.16528 20 2PZ 0.05370 -0.10553 0.00000 0.00000 0.38520 21 3S -0.27767 0.59786 0.00000 0.00000 -0.26683 22 3PX 0.00000 0.00000 0.10967 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10967 0.00000 24 3PZ 0.03358 -0.07497 0.00000 0.00000 0.14942 25 4XX -0.01152 -0.01656 0.00000 0.00000 -0.00317 26 4YY -0.01152 -0.01656 0.00000 0.00000 -0.00317 27 4ZZ -0.00847 -0.02095 0.00000 0.00000 0.03763 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01290 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01290 0.00000 21 22 23 24 25 21 3S 0.71975 22 3PX 0.00000 0.07277 23 3PY 0.00000 0.00000 0.07277 24 3PZ -0.13528 0.00000 0.00000 0.06273 25 4XX -0.01434 0.00000 0.00000 0.00007 0.00074 26 4YY -0.01434 0.00000 0.00000 0.00007 0.00074 27 4ZZ -0.03671 0.00000 0.00000 0.01451 0.00012 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00856 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00856 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00074 27 4ZZ 0.00012 0.00425 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00101 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00101 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08275 2 2S -0.04669 0.57365 3 2PX 0.00000 0.00000 0.64773 4 2PY 0.00000 0.00000 0.00000 0.64773 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.58668 6 3S -0.04276 0.47410 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.22041 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22041 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.17277 10 4XX -0.00039 -0.00396 0.00000 0.00000 0.00000 11 4YY -0.00039 -0.00396 0.00000 0.00000 0.00000 12 4ZZ -0.00048 -0.00034 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 0.00001 0.00000 0.00000 -0.00005 17 2S 0.00005 -0.00200 0.00000 0.00000 0.00711 18 2PX 0.00000 0.00000 0.00804 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00804 0.00000 20 2PZ -0.00020 0.00626 0.00000 0.00000 0.05708 21 3S 0.00105 -0.01801 0.00000 0.00000 -0.00877 22 3PX 0.00000 0.00000 0.02050 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.02050 0.00000 24 3PZ 0.00044 -0.00453 0.00000 0.00000 0.02335 25 4XX 0.00000 -0.00003 0.00000 0.00000 -0.00019 26 4YY 0.00000 -0.00003 0.00000 0.00000 -0.00019 27 4ZZ -0.00005 0.00218 0.00000 0.00000 0.00635 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00118 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00118 0.00000 6 7 8 9 10 6 3S 0.70522 7 3PX 0.00000 0.29820 8 3PY 0.00000 0.00000 0.29820 9 3PZ 0.00000 0.00000 0.00000 0.20387 10 4XX -0.00535 0.00000 0.00000 0.00000 0.00021 11 4YY -0.00535 0.00000 0.00000 0.00000 0.00007 12 4ZZ -0.00637 0.00000 0.00000 0.00000 0.00004 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 0.00115 0.00000 0.00000 -0.00070 0.00000 17 2S -0.02133 0.00000 0.00000 0.01053 -0.00009 18 2PX 0.00000 0.03308 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.03308 0.00000 0.00000 20 2PZ -0.00367 0.00000 0.00000 0.08701 0.00008 21 3S -0.05516 0.00000 0.00000 -0.03581 -0.00034 22 3PX 0.00000 0.05590 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.05590 0.00000 0.00000 24 3PZ -0.02367 0.00000 0.00000 0.03026 0.00037 25 4XX 0.00006 0.00000 0.00000 -0.00137 0.00000 26 4YY 0.00006 0.00000 0.00000 -0.00137 0.00000 27 4ZZ 0.00339 0.00000 0.00000 0.00940 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00281 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00281 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00021 12 4ZZ 0.00004 0.00245 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00098 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00098 16 2 C 1S 0.00000 -0.00015 0.00000 0.00000 0.00000 17 2S -0.00009 0.00366 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00126 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00126 20 2PZ 0.00008 0.00669 0.00000 0.00000 0.00000 21 3S -0.00034 0.00246 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00116 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00116 24 3PZ 0.00037 0.00296 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 26 4YY 0.00000 -0.00007 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00064 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 0.00018 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 16 17 18 19 20 16 2 C 1S 2.08055 17 2S -0.03366 0.55118 18 2PX 0.00000 0.00000 0.16528 19 2PY 0.00000 0.00000 0.00000 0.16528 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38520 21 3S -0.05116 0.48562 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.06249 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06249 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.08513 25 4XX -0.00091 -0.01176 0.00000 0.00000 0.00000 26 4YY -0.00091 -0.01176 0.00000 0.00000 0.00000 27 4ZZ -0.00067 -0.01488 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 0.71975 22 3PX 0.00000 0.07277 23 3PY 0.00000 0.00000 0.07277 24 3PZ 0.00000 0.00000 0.00000 0.06273 25 4XX -0.00903 0.00000 0.00000 0.00000 0.00074 26 4YY -0.00903 0.00000 0.00000 0.00000 0.00025 27 4ZZ -0.02312 0.00000 0.00000 0.00000 0.00004 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 0.00074 27 4ZZ 0.00004 0.00425 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00101 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00101 Gross orbital populations: 1 1 1 O 1S 1.99332 2 2S 0.97663 3 2PX 0.89786 4 2PY 0.89786 5 2PZ 0.84412 6 3S 1.02032 7 3PX 0.61041 8 3PY 0.61041 9 3PZ 0.47459 10 4XX -0.00936 11 4YY -0.00936 12 4ZZ 0.01148 13 4XY 0.00000 14 4XZ 0.00358 15 4YZ 0.00358 16 2 C 1S 1.99349 17 2S 0.96259 18 2PX 0.27014 19 2PY 0.27014 20 2PZ 0.62366 21 3S 0.99809 22 3PX 0.21282 23 3PY 0.21282 24 3PZ 0.17741 25 4XX -0.02228 26 4YY -0.02228 27 4ZZ -0.01243 28 4XY 0.00000 29 4XZ 0.00518 30 4YZ 0.00518 Condensed to atoms (all electrons): 1 2 1 O 7.992450 0.333005 2 C 0.333005 5.341540 Mulliken charges: 1 1 O -0.325455 2 C 0.325455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.325455 2 C 0.325455 Electronic spatial extent (au): = 53.9731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2658 Tot= 1.2658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5495 YY= -10.5495 ZZ= -11.5020 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3175 YY= 0.3175 ZZ= -0.6350 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7872 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0558 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0558 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.8530 YYYY= -8.8530 ZZZZ= -53.2665 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9510 XXZZ= -9.6710 YYZZ= -9.6710 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.629909266704D+01 E-N=-2.977928978972D+02 KE= 1.114677530467D+02 Symmetry A1 KE= 1.034986047757D+02 Symmetry A2 KE= 5.503173314886D-51 Symmetry B1 KE= 3.984574135508D+00 Symmetry B2 KE= 3.984574135508D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.250171 29.042152 2 O -10.403220 15.899479 3 O -0.973416 2.736274 4 O -0.584080 2.122841 5 O -0.379604 1.948556 6 O -0.362055 1.992287 7 O -0.362055 1.992287 8 V -0.137344 1.761728 9 V -0.137344 1.761728 10 V 0.069467 2.522263 11 V 0.479128 1.931294 12 V 0.507948 1.998348 13 V 0.507948 1.998348 14 V 0.552061 1.744544 15 V 0.853370 2.567945 16 V 0.902190 3.427594 17 V 0.902190 3.427594 18 V 1.230591 2.860393 19 V 1.445358 2.549631 20 V 1.445358 2.549631 21 V 1.589839 2.741074 22 V 1.589840 2.741074 23 V 1.757825 3.247895 24 V 1.807097 2.864315 25 V 1.807097 2.864316 26 V 2.160775 3.355774 27 V 2.160775 3.355774 28 V 2.648077 4.351912 29 V 3.402297 9.472072 30 V 3.867142 9.498138 Total kinetic energy from orbitals= 1.114677530467D+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: Title Card Required 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) 1.99996 -19.11386 2 O 1 S Val( 2S) 1.91385 -1.00161 3 O 1 S Ryd( 3S) 0.00255 1.28977 4 O 1 S Ryd( 4S) 0.00002 3.29672 5 O 1 px Val( 2p) 1.56122 -0.31109 6 O 1 px Ryd( 3p) 0.00000 0.90574 7 O 1 py Val( 2p) 1.56122 -0.31109 8 O 1 py Ryd( 3p) 0.00000 0.90574 9 O 1 pz Val( 2p) 1.49026 -0.32463 10 O 1 pz Ryd( 3p) 0.00005 0.96379 11 O 1 dxy Ryd( 3d) 0.00000 1.77472 12 O 1 dxz Ryd( 3d) 0.00115 1.84757 13 O 1 dyz Ryd( 3d) 0.00115 1.84757 14 O 1 dx2y2 Ryd( 3d) 0.00000 1.77472 15 O 1 dz2 Ryd( 3d) 0.00180 2.19834 16 C 2 S Cor( 1S) 1.99997 -10.36130 17 C 2 S Val( 2S) 1.85768 -0.57001 18 C 2 S Ryd( 3S) 0.00666 0.67358 19 C 2 S Ryd( 4S) 0.00000 3.77443 20 C 2 px Val( 2p) 0.43588 -0.18267 21 C 2 px Ryd( 3p) 0.00058 0.50926 22 C 2 py Val( 2p) 0.43588 -0.18267 23 C 2 py Ryd( 3p) 0.00058 0.50926 24 C 2 pz Val( 2p) 0.72045 -0.11551 25 C 2 pz Ryd( 3p) 0.00451 0.52941 26 C 2 dxy Ryd( 3d) 0.00000 1.62221 27 C 2 dxz Ryd( 3d) 0.00117 1.74805 28 C 2 dyz Ryd( 3d) 0.00117 1.74805 29 C 2 dx2y2 Ryd( 3d) 0.00000 1.62221 30 C 2 dz2 Ryd( 3d) 0.00224 2.03034 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.53323 1.99996 6.52654 0.00673 8.53323 C 2 0.53323 1.99997 3.44989 0.01691 5.46677 ======================================================================= * Total * 0.00000 3.99993 9.97643 0.02364 14.00000 Natural Population -------------------------------------------------------- Core 3.99993 ( 99.9983% of 4) Valence 9.97643 ( 99.7643% of 10) Natural Minimal Basis 13.97636 ( 99.8312% of 14) Natural Rydberg Basis 0.02364 ( 0.1688% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.91)2p( 4.61) C 2 [core]2S( 1.86)2p( 1.59)3S( 0.01)3p( 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 13.99835 0.00165 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99993 ( 99.998% of 4) Valence Lewis 9.99842 ( 99.984% of 10) ================== ============================ Total Lewis 13.99835 ( 99.988% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00165 ( 0.012% of 14) ================== ============================ Total non-Lewis 0.00165 ( 0.012% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - C 2 ( 78.12%) 0.8838* O 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0272 0.0000 0.0000 0.0000 ( 21.88%) 0.4678* C 2 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0516 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) O 1 - C 2 ( 78.12%) 0.8838* O 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0272 0.0000 0.0000 ( 21.88%) 0.4678* C 2 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0365 0.0000 0.0000 0.0000 0.0000 0.0516 0.0000 0.0000 3. (2.00000) BD ( 3) O 1 - C 2 ( 70.48%) 0.8395* O 1 s( 14.50%)p 5.89( 85.38%)d 0.01( 0.12%) 0.0000 -0.3788 0.0390 -0.0009 0.0000 0.0000 0.0000 0.0000 0.9240 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0349 ( 29.52%) 0.5433* C 2 s( 10.92%)p 8.12( 88.73%)d 0.03( 0.35%) 0.0000 -0.3136 0.1043 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9393 -0.0704 0.0000 0.0000 0.0000 0.0000 -0.0591 4. (1.99996) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99997) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99865) LP ( 1) O 1 s( 85.65%)p 0.17( 14.35%)d 0.00( 0.00%) 0.0000 0.9254 0.0112 -0.0002 0.0000 0.0000 0.0000 0.0000 0.3788 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0029 7. (1.99977) LP ( 1) C 2 s( 90.00%)p 0.11( 9.99%)d 0.00( 0.01%) 0.0000 0.9486 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3159 0.0112 0.0000 0.0000 0.0000 0.0000 -0.0090 8. (0.00024) RY*( 1) O 1 s( 73.94%)p 0.01( 1.04%)d 0.34( 25.03%) 0.0000 0.0091 0.8173 0.2669 0.0000 0.0000 0.0000 0.0000 -0.0496 -0.0889 0.0000 0.0000 0.0000 0.0000 -0.5003 9. (0.00002) RY*( 2) O 1 s( 2.49%)p37.95( 94.44%)d 1.24( 3.07%) 10. (0.00000) RY*( 3) O 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) O 1 s( 97.49%)p 0.02( 2.42%)d 0.00( 0.08%) 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( 0.07%)d99.99( 99.93%) 15. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 16. (0.00000) RY*( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) O 1 s( 25.93%)p 0.09( 2.37%)d 2.76( 71.70%) 18. (0.00138) RY*( 1) C 2 s( 2.34%)p41.53( 97.21%)d 0.19( 0.45%) 0.0000 0.0353 0.1482 0.0135 0.0000 0.0000 0.0000 0.0000 0.0741 -0.9832 0.0000 0.0000 0.0000 0.0000 0.0672 19. (0.00000) RY*( 2) C 2 s( 99.98%)p 0.00( 0.02%) 20. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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( 96.74%)p 0.03( 3.26%)d 0.00( 0.00%) 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( 0.27%)d99.99( 99.73%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 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( 0.02%)p48.25( 0.79%)d99.99( 99.19%) 28. (0.00000) BD*( 1) O 1 - C 2 ( 21.88%) 0.4678* O 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 78.12%) -0.8838* C 2 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 29. (0.00000) BD*( 2) O 1 - C 2 ( 21.88%) 0.4678* O 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 78.12%) -0.8838* C 2 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 30. (0.00000) BD*( 3) O 1 - C 2 ( 29.52%) 0.5433* O 1 s( 14.50%)p 5.89( 85.38%)d 0.01( 0.12%) ( 70.48%) -0.8395* C 2 s( 10.92%)p 8.12( 88.73%)d 0.03( 0.35%) 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 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 4. CR ( 1) O 1 / 18. RY*( 1) C 2 0.79 19.65 0.111 6. LP ( 1) O 1 / 18. RY*( 1) C 2 1.61 1.44 0.043 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 -0.36205 2. BD ( 2) O 1 - C 2 2.00000 -0.36205 3. BD ( 3) O 1 - C 2 2.00000 -0.64431 4. CR ( 1) O 1 1.99996 -19.11400 18(v) 5. CR ( 1) C 2 1.99997 -10.36129 6. LP ( 1) O 1 1.99865 -0.90592 18(v) 7. LP ( 1) C 2 1.99977 -0.56299 8. RY*( 1) O 1 0.00024 1.21315 9. RY*( 2) O 1 0.00002 1.06942 10. RY*( 3) O 1 0.00000 0.90574 11. RY*( 4) O 1 0.00000 0.90574 12. RY*( 5) O 1 0.00000 3.21333 13. RY*( 6) O 1 0.00000 1.77472 14. RY*( 7) O 1 0.00000 1.84778 15. RY*( 8) O 1 0.00000 1.84778 16. RY*( 9) O 1 0.00000 1.77472 17. RY*( 10) O 1 0.00000 2.25065 18. RY*( 1) C 2 0.00138 0.53573 19. RY*( 2) C 2 0.00000 3.77493 20. RY*( 3) C 2 0.00000 0.51142 21. RY*( 4) C 2 0.00000 0.51142 22. RY*( 5) C 2 0.00000 0.66822 23. RY*( 6) C 2 0.00000 1.62221 24. RY*( 7) C 2 0.00000 1.74407 25. RY*( 8) C 2 0.00000 1.74407 26. RY*( 9) C 2 0.00000 1.62221 27. RY*( 10) C 2 0.00000 2.00963 28. BD*( 1) O 1 - C 2 0.00000 -0.13008 29. BD*( 2) O 1 - C 2 0.00000 -0.13008 30. BD*( 3) O 1 - C 2 0.00000 0.12291 ------------------------------- Total Lewis 13.99835 ( 99.9882%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00165 ( 0.0118%) ------------------------------- 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 -0.263907054 2 6 0.000000000 0.000000000 0.263907054 ------------------------------------------------------------------- Cartesian Forces: Max 0.263907054 RMS 0.152366809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.263907054 RMS 0.263907054 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.26949 ITU= 0 Eigenvalues --- 0.26949 RFO step: Lambda=-1.61570421D-01 EMin= 2.69491978D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94495 -0.26391 0.00000 -0.30000 -0.30000 2.64495 Item Value Threshold Converged? Maximum Force 0.263907 0.000450 NO RMS Force 0.263907 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-6.704498D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.588509 2 6 0 0.000000 0.000000 -0.811138 --------------------------------------------------------------------- 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 0.599849 2 6 0 0.000000 0.000000 -0.799798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 37.6267092 37.6267092 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 18.1477965249 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.88D-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: "\\icnas1.cc.ic.ac.uk\zy3915\Desktop\1styearlab\Zy3915_CO_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -113.221371439 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0144 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 -0.263700103 2 6 0.000000000 0.000000000 0.263700103 ------------------------------------------------------------------- Cartesian Forces: Max 0.263700103 RMS 0.152247325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.263700103 RMS 0.263700103 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= -8.04D-02 DEPred=-6.70D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.20D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.00069 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 RFO step: Lambda=-2.63355409D-01 EMin= 6.89837835D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.30453785 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.10453785 Iteration 3 RMS(Cart)= 0.07391942 RMS(Int)= 0.00000000 Iteration 4 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 2.64495 -0.26370 0.00000 -0.50454 -0.50454 2.14041 Item Value Threshold Converged? Maximum Force 0.263700 0.000450 NO RMS Force 0.263700 0.000300 NO Maximum Displacement 0.252269 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-1.329589D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.455014 2 6 0 0.000000 0.000000 -0.677643 --------------------------------------------------------------------- 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 0.485424 2 6 0 0.000000 0.000000 -0.647233 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 57.4561360 57.4561360 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 22.4255958360 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: "\\icnas1.cc.ic.ac.uk\zy3915\Desktop\1styearlab\Zy3915_CO_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -113.309389313 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0085 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 0.012871025 2 6 0.000000000 0.000000000 -0.012871025 ------------------------------------------------------------------- Cartesian Forces: Max 0.012871025 RMS 0.007431090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012871025 RMS 0.012871025 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.80D-02 DEPred=-1.33D-01 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 6.62D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 0.54817 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.54817 RFO step: Lambda= 0.00000000D+00 EMin= 5.48167255D-01 Quartic linear search produced a step of -0.02078. Iteration 1 RMS(Cart)= 0.00741326 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 2.14041 0.01287 0.01048 0.00000 0.01048 2.15090 Item Value Threshold Converged? Maximum Force 0.012871 0.000450 NO RMS Force 0.012871 0.000300 NO Maximum Displacement 0.005242 0.001800 NO RMS Displacement 0.007413 0.001200 NO Predicted change in Energy=-1.048136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.457788 2 6 0 0.000000 0.000000 -0.680417 --------------------------------------------------------------------- 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 0.487802 2 6 0 0.000000 0.000000 -0.650403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.8973938 56.8973938 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 22.3162886453 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: "\\icnas1.cc.ic.ac.uk\zy3915\Desktop\1styearlab\Zy3915_CO_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -113.309452978 A.U. after 7 cycles NFock= 7 Conv=0.56D-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 -0.000638596 2 6 0.000000000 0.000000000 0.000638596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638596 RMS 0.000368693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000638596 RMS 0.000638596 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -6.37D-05 DEPred=-1.05D-04 R= 6.07D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 1.4270D+00 3.1452D-02 Trust test= 6.07D-01 RLast= 1.05D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 1.28860 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.28860 RFO step: Lambda= 0.00000000D+00 EMin= 1.28860306D+00 Quartic linear search produced a step of -0.04816. Iteration 1 RMS(Cart)= 0.00035699 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 2.15090 -0.00064 -0.00050 0.00000 -0.00050 2.15039 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.000252 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-1.581796D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.457655 2 6 0 0.000000 0.000000 -0.680283 --------------------------------------------------------------------- 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 0.487688 2 6 0 0.000000 0.000000 -0.650250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9241130 56.9241130 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 22.3215279154 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: "\\icnas1.cc.ic.ac.uk\zy3915\Desktop\1styearlab\Zy3915_CO_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=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 6 cycles NFock= 6 Conv=0.12D-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 0.000000024 2 6 0.000000000 0.000000000 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000024 RMS 0.000000014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000024 RMS 0.000000024 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 DE= -1.61D-07 DEPred=-1.58D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.05D-04 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 1.28860 ITU= 0 1 Eigenvalues --- 1.28860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.55111512D-16. DidBck=F Rises=F RFO-DIIS coefs: 0.99996 0.00004 Iteration 1 RMS(Cart)= 0.00000001 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 2.15039 0.00000 0.00000 0.00000 0.00000 2.15039 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-2.180121D-16 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 0.457655 2 6 0 0.000000 0.000000 -0.680283 --------------------------------------------------------------------- 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 0.487688 2 6 0 0.000000 0.000000 -0.650250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9241130 56.9241130 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.25805 -10.30433 -1.15790 -0.57004 -0.46743 Alpha occ. eigenvalues -- -0.46743 -0.37145 Alpha virt. eigenvalues -- -0.02178 -0.02178 0.26241 0.51174 0.51174 Alpha virt. eigenvalues -- 0.57521 0.74923 0.79954 0.91633 0.91633 Alpha virt. eigenvalues -- 1.37166 1.47906 1.47906 1.54042 1.54042 Alpha virt. eigenvalues -- 1.94253 1.94253 2.39579 2.59905 2.59905 Alpha virt. eigenvalues -- 2.94965 3.67315 3.90055 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25805 -10.30433 -1.15790 -0.57004 -0.46743 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 -0.17831 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 0.12737 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 -- -0.46743 -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 -0.40923 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.40923 0.00000 5 2PZ 0.00000 0.28353 0.00000 0.00000 -0.11462 6 3S 0.00000 -0.00318 0.00000 0.00000 2.27735 7 3PX 0.33951 0.00000 -0.43447 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.43447 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 -0.01019 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01019 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 0.55243 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.55243 0.00000 20 2PZ 0.00000 -0.44417 0.00000 0.00000 -0.16170 21 3S 0.00000 0.61931 0.00000 0.00000 -2.06869 22 3PX 0.12737 0.00000 0.60169 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.60169 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 -0.01025 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01025 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.51174 0.51174 0.57521 0.74923 0.79954 1 1 O 1S 0.00000 0.00000 0.00994 0.05857 -0.02250 2 2S 0.00000 0.00000 -0.13243 -0.29079 -0.42315 3 2PX -0.07243 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.07243 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.12351 0.22383 -0.77966 6 3S 0.00000 0.00000 -0.08491 0.07797 0.64613 7 3PX -0.06047 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.06047 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.33978 0.75936 1.07142 10 4XX 0.00000 0.00000 -0.02699 -0.12485 -0.14725 11 4YY 0.00000 0.00000 -0.02699 -0.12485 -0.14725 12 4ZZ 0.00000 0.00000 -0.06632 0.16300 -0.33603 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.08263 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.08263 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 1.00001 0.34646 18 2PX -0.99807 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.99807 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.65481 0.89301 -0.16375 21 3S 0.00000 0.00000 1.55222 -0.43494 -0.02477 22 3PX 1.15231 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 1.15231 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.47715 -0.48013 0.12583 25 4XX 0.00000 0.00000 -0.09599 0.09158 -0.07828 26 4YY 0.00000 0.00000 -0.09599 0.09158 -0.07828 27 4ZZ 0.00000 0.00000 -0.06294 -0.07340 0.29534 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02785 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.02785 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.91633 0.91633 1.37166 1.47906 1.47906 1 1 O 1S 0.00000 0.00000 -0.09551 0.00000 0.00000 2 2S 0.00000 0.00000 -1.80707 0.00000 0.00000 3 2PX -0.92528 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.92528 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.24811 0.00000 0.00000 6 3S 0.00000 0.00000 5.71717 0.00000 0.00000 7 3PX 1.31437 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.31437 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.83586 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.35779 0.00000 0.53015 11 4YY 0.00000 0.00000 -0.35779 0.00000 -0.53015 12 4ZZ 0.00000 0.00000 -0.57313 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.61217 0.00000 14 4XZ 0.02663 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.02663 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.04689 0.00000 0.00000 17 2S 0.00000 0.00000 -0.11638 0.00000 0.00000 18 2PX 0.11301 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.11301 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.14405 0.00000 0.00000 21 3S 0.00000 0.00000 -3.08710 0.00000 0.00000 22 3PX -0.59890 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.59890 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.95229 0.00000 0.00000 25 4XX 0.00000 0.00000 0.11166 0.00000 0.60646 26 4YY 0.00000 0.00000 0.11166 0.00000 -0.60646 27 4ZZ 0.00000 0.00000 -0.19353 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.70028 0.00000 29 4XZ -0.06035 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.06035 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.54042 1.54042 1.94253 1.94253 2.39579 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02517 2 2S 0.00000 0.00000 0.00000 0.00000 -0.75006 3 2PX -0.18012 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.18012 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.70900 6 3S 0.00000 0.00000 0.00000 0.00000 0.59043 7 3PX -0.05717 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.05717 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.50966 10 4XX 0.00000 0.00000 0.00000 0.69854 -0.27887 11 4YY 0.00000 0.00000 0.00000 -0.69854 -0.27887 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.05779 13 4XY 0.00000 0.00000 0.80661 0.00000 0.00000 14 4XZ -0.57753 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.57753 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.11486 17 2S 0.00000 0.00000 0.00000 0.00000 0.07168 18 2PX -0.27686 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.27686 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.13354 21 3S 0.00000 0.00000 0.00000 0.00000 0.14988 22 3PX 0.13520 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.13520 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.21987 25 4XX 0.00000 0.00000 0.00000 -0.63343 -0.71058 26 4YY 0.00000 0.00000 0.00000 0.63343 -0.71058 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.98641 28 4XY 0.00000 0.00000 -0.73142 0.00000 0.00000 29 4XZ 0.62785 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.62785 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.59905 2.59905 2.94965 3.67315 3.90055 1 1 O 1S 0.00000 0.00000 -0.03550 -0.53079 0.00329 2 2S 0.00000 0.00000 -0.52967 -0.20874 0.18551 3 2PX -0.06711 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.06711 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.49231 0.25513 -0.32537 6 3S 0.00000 0.00000 3.02344 5.82708 0.32583 7 3PX -0.54562 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.54562 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.88214 -1.19748 -0.37218 10 4XX 0.00000 0.00000 -0.66261 -1.82490 -0.02984 11 4YY 0.00000 0.00000 -0.66261 -1.82490 -0.02984 12 4ZZ 0.00000 0.00000 1.62791 -1.55566 0.23991 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.09014 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.09014 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.12031 -0.02168 -0.45279 17 2S 0.00000 0.00000 -1.69695 -0.13849 3.01643 18 2PX 0.34938 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.34938 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.55298 0.05325 -0.38322 21 3S 0.00000 0.00000 -1.41203 -2.07150 0.46830 22 3PX 0.31119 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.31119 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.78284 -1.22547 -0.15063 25 4XX 0.00000 0.00000 0.31456 0.03802 -1.65962 26 4YY 0.00000 0.00000 0.31456 0.03802 -1.65962 27 4ZZ 0.00000 0.00000 -0.76319 0.08274 -2.12686 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.06916 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.06916 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07991 2 2S -0.18988 0.53784 3 2PX 0.00000 0.00000 0.63747 4 2PY 0.00000 0.00000 0.00000 0.63747 5 2PZ -0.03863 0.07460 0.00000 0.00000 0.70452 6 3S -0.22291 0.55568 0.00000 0.00000 0.31053 7 3PX 0.00000 0.00000 0.38335 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.38335 0.00000 9 3PZ -0.03766 0.07307 0.00000 0.00000 0.32550 10 4XX -0.01420 -0.00468 0.00000 0.00000 0.00474 11 4YY -0.01420 -0.00468 0.00000 0.00000 0.00474 12 4ZZ -0.01083 -0.00865 0.00000 0.00000 -0.04278 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03804 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03804 0.00000 16 2 C 1S 0.01120 -0.02015 0.00000 0.00000 0.09158 17 2S -0.01350 0.02066 0.00000 0.00000 -0.21892 18 2PX 0.00000 0.00000 0.35620 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.35620 0.00000 20 2PZ -0.07247 0.17082 0.00000 0.00000 -0.43713 21 3S 0.03983 -0.12420 0.00000 0.00000 0.10985 22 3PX 0.00000 0.00000 0.14382 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.14382 0.00000 24 3PZ -0.00451 0.00450 0.00000 0.00000 -0.05980 25 4XX 0.00645 -0.01393 0.00000 0.00000 0.02368 26 4YY 0.00645 -0.01393 0.00000 0.00000 0.02368 27 4ZZ -0.01676 0.03375 0.00000 0.00000 -0.02946 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.04451 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.04451 0.00000 6 7 8 9 10 6 3S 0.66240 7 3PX 0.00000 0.23053 8 3PY 0.00000 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0.00000 0.00000 30 4YZ 0.00000 0.00000 0.02676 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00022 12 4ZZ -0.00019 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 0.00250 -0.01268 0.00000 0.00000 0.00000 17 2S -0.00365 0.02332 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.02125 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02125 20 2PZ -0.00369 0.01822 0.00000 0.00000 0.00000 21 3S -0.00074 0.01015 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00858 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00858 24 3PZ 0.00010 0.00036 0.00000 0.00000 0.00000 25 4XX 0.00033 -0.00148 0.00000 0.00000 0.00000 26 4YY 0.00033 -0.00148 0.00000 0.00000 0.00000 27 4ZZ -0.00038 0.00077 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 -0.00266 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00266 16 17 18 19 20 16 2 C 1S 2.07734 17 2S -0.11662 0.43584 18 2PX 0.00000 0.00000 0.19903 19 2PY 0.00000 0.00000 0.00000 0.19903 20 2PZ 0.05797 -0.07990 0.00000 0.00000 0.51303 21 3S -0.25845 0.49872 0.00000 0.00000 -0.47850 22 3PX 0.00000 0.00000 0.08036 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.08036 0.00000 24 3PZ 0.04985 -0.09160 0.00000 0.00000 0.11405 25 4XX -0.01326 -0.01577 0.00000 0.00000 -0.01760 26 4YY -0.01326 -0.01577 0.00000 0.00000 -0.01760 27 4ZZ -0.00799 -0.01564 0.00000 0.00000 0.05103 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02487 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02487 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 -0.18049 0.00000 0.00000 0.03970 25 4XX -0.00121 0.00000 0.00000 -0.00050 0.00162 26 4YY -0.00121 0.00000 0.00000 -0.00050 0.00162 27 4ZZ -0.05504 0.00000 0.00000 0.01163 -0.00152 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01004 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01004 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00162 27 4ZZ -0.00152 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 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07991 2 2S -0.04437 0.53784 3 2PX 0.00000 0.00000 0.63747 4 2PY 0.00000 0.00000 0.00000 0.63747 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.70452 6 3S -0.03729 0.42434 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.19226 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.19226 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.16324 10 4XX -0.00048 -0.00256 0.00000 0.00000 0.00000 11 4YY -0.00048 -0.00256 0.00000 0.00000 0.00000 12 4ZZ -0.00036 -0.00473 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 -0.00027 0.00000 0.00000 -0.00281 17 2S -0.00039 0.00438 0.00000 0.00000 0.05185 18 2PX 0.00000 0.00000 0.04087 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04087 0.00000 20 2PZ -0.00413 0.05531 0.00000 0.00000 0.13315 21 3S 0.00222 -0.03917 0.00000 0.00000 -0.01657 22 3PX 0.00000 0.00000 0.02457 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.02457 0.00000 24 3PZ -0.00044 0.00213 0.00000 0.00000 0.00362 25 4XX 0.00001 -0.00099 0.00000 0.00000 -0.00218 26 4YY 0.00001 -0.00099 0.00000 0.00000 -0.00218 27 4ZZ -0.00142 0.01396 0.00000 0.00000 0.01172 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00990 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00990 0.00000 6 7 8 9 10 6 3S 0.66240 7 3PX 0.00000 0.23053 8 3PY 0.00000 0.00000 0.23053 9 3PZ 0.00000 0.00000 0.00000 0.15461 10 4XX -0.00178 0.00000 0.00000 0.00000 0.00022 11 4YY -0.00178 0.00000 0.00000 0.00000 0.00007 12 4ZZ -0.01708 0.00000 0.00000 0.00000 -0.00006 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 0.00243 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 0.15428 23 3PY 0.15428 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 7.600467 0.573909 2 C 0.573909 5.251715 Mulliken charges: 1 1 O -0.174376 2 C 0.174376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.174376 2 C 0.174376 Electronic spatial extent (au): = 39.4004 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= -34.3622 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6099 XXZZ= -6.4990 YYZZ= -6.4990 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232152791540D+01 E-N=-3.103255855334D+02 KE= 1.123290341336D+02 Symmetry A1 KE= 1.042143806223D+02 Symmetry A2 KE= 6.879203163513D-52 Symmetry B1 KE= 4.057326755620D+00 Symmetry B2 KE= 4.057326755620D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.258055 29.028256 2 O -10.304333 15.884165 3 O -1.157900 2.883863 4 O -0.570043 2.660392 5 O -0.467425 2.028663 6 O -0.467425 2.028663 7 O -0.371452 1.650515 8 V -0.021776 1.825948 9 V -0.021776 1.825948 10 V 0.262410 1.175357 11 V 0.511736 1.937609 12 V 0.511736 1.937609 13 V 0.575209 1.929632 14 V 0.749227 3.121985 15 V 0.799537 3.048527 16 V 0.916331 3.373114 17 V 0.916331 3.373114 18 V 1.371663 2.587739 19 V 1.479064 2.600448 20 V 1.479064 2.600448 21 V 1.540420 2.905048 22 V 1.540420 2.905048 23 V 1.942531 3.074626 24 V 1.942531 3.074626 25 V 2.395790 4.728364 26 V 2.599047 3.880860 27 V 2.599047 3.880860 28 V 2.949647 5.333590 29 V 3.673149 10.337705 30 V 3.900550 9.742034 Total kinetic energy from orbitals= 1.123290341336D+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: Title Card Required 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 -18.99797 2 O 1 S Val( 2S) 1.73885 -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 2.43757 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 -0.09533 21 C 2 px Ryd( 3p) 0.00002 0.50622 22 C 2 py Val( 2p) 0.46235 -0.09533 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( 38.22%)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 0.7985 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 -0.46743 2. BD ( 2) O 1 - C 2 2.00000 -0.46743 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 2.00215 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 1.95330 13. RY*( 6) O 1 0.00000 1.70072 14. RY*( 7) O 1 0.00000 1.78881 15. RY*( 8) O 1 0.00000 1.78881 16. RY*( 9) O 1 0.00000 1.70072 17. RY*( 10) O 1 0.00001 2.56866 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-128|FOpt|RB3LYP|6-31G(d,p)|C1O1|ZY3915|18-F eb-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||Title Card Required||0,1|O,0.,0.,0.45765451 24|C,0.,0.,-0.6802830924||Version=EM64W-G09RevD.01|State=1-SG|HF=-113. 3094531|RMSD=1.206e-009|RMSF=1.369e-008|Dipole=0.,0.,0.0235582|Quadrup ole=0.5125958,0.5125958,-1.0251915,0.,0.,0.|PG=C*V [C*(C1O1)]||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 14:03:46 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: "\\icnas1.cc.ic.ac.uk\zy3915\Desktop\1styearlab\Zy3915_CO_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.,0.,0.4576545124 C,0,0.,0.,-0.6802830924 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 0.457655 2 6 0 0.000000 0.000000 -0.680283 --------------------------------------------------------------------- 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 0.487688 2 6 0 0.000000 0.000000 -0.650250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9241130 56.9241130 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 22.3215279154 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: "\\icnas1.cc.ic.ac.uk\zy3915\Desktop\1styearlab\Zy3915_CO_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=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=0.63D-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 -- -19.25805 -10.30433 -1.15790 -0.57004 -0.46743 Alpha occ. eigenvalues -- -0.46743 -0.37145 Alpha virt. eigenvalues -- -0.02178 -0.02178 0.26241 0.51174 0.51174 Alpha virt. eigenvalues -- 0.57521 0.74923 0.79954 0.91633 0.91633 Alpha virt. eigenvalues -- 1.37166 1.47906 1.47906 1.54042 1.54042 Alpha virt. eigenvalues -- 1.94253 1.94253 2.39579 2.59905 2.59905 Alpha virt. eigenvalues -- 2.94965 3.67315 3.90055 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25805 -10.30433 -1.15790 -0.57004 -0.46743 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 0.56457 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00130 0.00030 -0.17831 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 0.33951 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.03369 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.31546 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.12737 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.03942 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.46743 -0.37145 -0.02178 -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 0.00000 0.00000 -0.40923 0.00000 0.00000 4 2PY 0.56457 0.00000 0.00000 -0.40923 0.00000 5 2PZ 0.00000 0.28353 0.00000 0.00000 -0.11462 6 3S 0.00000 -0.00318 0.00000 0.00000 2.27735 7 3PX 0.00000 0.00000 -0.43447 0.00000 0.00000 8 3PY 0.33951 0.00000 0.00000 -0.43447 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 0.00000 0.00000 -0.01019 0.00000 0.00000 15 4YZ -0.03369 0.00000 0.00000 -0.01019 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 0.00000 0.00000 0.55243 0.00000 0.00000 19 2PY 0.31546 0.00000 0.00000 0.55243 0.00000 20 2PZ 0.00000 -0.44417 0.00000 0.00000 -0.16170 21 3S 0.00000 0.61931 0.00000 0.00000 -2.06869 22 3PX 0.00000 0.00000 0.60169 0.00000 0.00000 23 3PY 0.12737 0.00000 0.00000 0.60169 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 0.00000 0.00000 -0.01025 0.00000 0.00000 30 4YZ 0.03942 0.00000 0.00000 -0.01025 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.51174 0.51174 0.57521 0.74923 0.79954 1 1 O 1S 0.00000 0.00000 0.00994 0.05857 -0.02250 2 2S 0.00000 0.00000 -0.13243 -0.29079 -0.42315 3 2PX -0.07243 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.07243 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.12351 0.22383 -0.77966 6 3S 0.00000 0.00000 -0.08491 0.07797 0.64613 7 3PX -0.06047 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.06047 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.33978 0.75936 1.07142 10 4XX 0.00000 0.00000 -0.02699 -0.12485 -0.14725 11 4YY 0.00000 0.00000 -0.02699 -0.12485 -0.14725 12 4ZZ 0.00000 0.00000 -0.06632 0.16300 -0.33603 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.08263 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.08263 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 1.00001 0.34646 18 2PX -0.99807 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.99807 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.65481 0.89301 -0.16375 21 3S 0.00000 0.00000 1.55222 -0.43494 -0.02477 22 3PX 1.15231 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 1.15231 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.47715 -0.48013 0.12583 25 4XX 0.00000 0.00000 -0.09599 0.09158 -0.07828 26 4YY 0.00000 0.00000 -0.09599 0.09158 -0.07828 27 4ZZ 0.00000 0.00000 -0.06294 -0.07340 0.29534 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02785 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.02785 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.91633 0.91633 1.37166 1.47906 1.47906 1 1 O 1S 0.00000 0.00000 -0.09551 0.00000 0.00000 2 2S 0.00000 0.00000 -1.80707 0.00000 0.00000 3 2PX -0.92528 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.92528 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.24811 0.00000 0.00000 6 3S 0.00000 0.00000 5.71717 0.00000 0.00000 7 3PX 1.31437 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.31437 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.83586 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.35779 0.00000 0.53015 11 4YY 0.00000 0.00000 -0.35779 0.00000 -0.53015 12 4ZZ 0.00000 0.00000 -0.57313 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.61217 0.00000 14 4XZ 0.02663 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.02663 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.04689 0.00000 0.00000 17 2S 0.00000 0.00000 -0.11638 0.00000 0.00000 18 2PX 0.11301 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.11301 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.14405 0.00000 0.00000 21 3S 0.00000 0.00000 -3.08710 0.00000 0.00000 22 3PX -0.59890 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.59890 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.95229 0.00000 0.00000 25 4XX 0.00000 0.00000 0.11166 0.00000 0.60646 26 4YY 0.00000 0.00000 0.11166 0.00000 -0.60646 27 4ZZ 0.00000 0.00000 -0.19353 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.70028 0.00000 29 4XZ -0.06035 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.06035 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.54042 1.54042 1.94253 1.94253 2.39579 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02517 2 2S 0.00000 0.00000 0.00000 0.00000 -0.75006 3 2PX -0.18012 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.18012 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.70900 6 3S 0.00000 0.00000 0.00000 0.00000 0.59043 7 3PX -0.05717 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.05717 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.50966 10 4XX 0.00000 0.00000 0.00000 0.69854 -0.27887 11 4YY 0.00000 0.00000 0.00000 -0.69854 -0.27887 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.05779 13 4XY 0.00000 0.00000 0.80661 0.00000 0.00000 14 4XZ -0.57753 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.57753 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.11486 17 2S 0.00000 0.00000 0.00000 0.00000 0.07168 18 2PX -0.27686 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.27686 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.13354 21 3S 0.00000 0.00000 0.00000 0.00000 0.14988 22 3PX 0.13520 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.13520 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.21987 25 4XX 0.00000 0.00000 0.00000 -0.63343 -0.71058 26 4YY 0.00000 0.00000 0.00000 0.63343 -0.71058 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.98641 28 4XY 0.00000 0.00000 -0.73142 0.00000 0.00000 29 4XZ 0.62785 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.62785 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.59905 2.59905 2.94965 3.67315 3.90055 1 1 O 1S 0.00000 0.00000 -0.03550 -0.53079 0.00329 2 2S 0.00000 0.00000 -0.52967 -0.20874 0.18551 3 2PX -0.06711 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.06711 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.49231 0.25513 -0.32537 6 3S 0.00000 0.00000 3.02344 5.82708 0.32583 7 3PX -0.54562 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.54562 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.88214 -1.19748 -0.37218 10 4XX 0.00000 0.00000 -0.66261 -1.82490 -0.02984 11 4YY 0.00000 0.00000 -0.66261 -1.82490 -0.02984 12 4ZZ 0.00000 0.00000 1.62791 -1.55566 0.23991 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.09014 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.09014 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.12031 -0.02168 -0.45279 17 2S 0.00000 0.00000 -1.69695 -0.13849 3.01643 18 2PX 0.34938 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.34938 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.55298 0.05325 -0.38322 21 3S 0.00000 0.00000 -1.41203 -2.07150 0.46830 22 3PX 0.31119 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.31119 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.78284 -1.22547 -0.15063 25 4XX 0.00000 0.00000 0.31456 0.03802 -1.65962 26 4YY 0.00000 0.00000 0.31456 0.03802 -1.65962 27 4ZZ 0.00000 0.00000 -0.76319 0.08274 -2.12686 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.06916 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.06916 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07991 2 2S -0.18988 0.53784 3 2PX 0.00000 0.00000 0.63747 4 2PY 0.00000 0.00000 0.00000 0.63747 5 2PZ -0.03863 0.07460 0.00000 0.00000 0.70452 6 3S -0.22291 0.55568 0.00000 0.00000 0.31053 7 3PX 0.00000 0.00000 0.38335 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.38335 0.00000 9 3PZ -0.03766 0.07307 0.00000 0.00000 0.32550 10 4XX -0.01420 -0.00468 0.00000 0.00000 0.00474 11 4YY -0.01420 -0.00468 0.00000 0.00000 0.00474 12 4ZZ -0.01083 -0.00865 0.00000 0.00000 -0.04278 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03804 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03804 0.00000 16 2 C 1S 0.01120 -0.02015 0.00000 0.00000 0.09158 17 2S -0.01350 0.02066 0.00000 0.00000 -0.21892 18 2PX 0.00000 0.00000 0.35620 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.35620 0.00000 20 2PZ -0.07247 0.17082 0.00000 0.00000 -0.43713 21 3S 0.03983 -0.12420 0.00000 0.00000 0.10985 22 3PX 0.00000 0.00000 0.14382 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.14382 0.00000 24 3PZ -0.00451 0.00450 0.00000 0.00000 -0.05980 25 4XX 0.00645 -0.01393 0.00000 0.00000 0.02368 26 4YY 0.00645 -0.01393 0.00000 0.00000 0.02368 27 4ZZ -0.01676 0.03375 0.00000 0.00000 -0.02946 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.04451 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.04451 0.00000 6 7 8 9 10 6 3S 0.66240 7 3PX 0.00000 0.23053 8 3PY 0.00000 0.00000 0.23053 9 3PZ 0.17799 0.00000 0.00000 0.15461 10 4XX -0.00255 0.00000 0.00000 0.00175 0.00022 11 4YY -0.00255 0.00000 0.00000 0.00175 0.00022 12 4ZZ -0.02444 0.00000 0.00000 -0.01939 -0.00019 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02288 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02288 0.00000 0.00000 16 2 C 1S 0.03109 0.00000 0.00000 0.03567 0.00250 17 2S -0.11191 0.00000 0.00000 -0.07536 -0.00365 18 2PX 0.00000 0.21420 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21420 0.00000 0.00000 20 2PZ 0.05970 0.00000 0.00000 -0.20054 -0.00369 21 3S -0.17387 0.00000 0.00000 0.07451 -0.00074 22 3PX 0.00000 0.08649 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.08649 0.00000 0.00000 24 3PZ 0.00241 0.00000 0.00000 -0.03370 0.00010 25 4XX -0.00473 0.00000 0.00000 0.00929 0.00033 26 4YY -0.00473 0.00000 0.00000 0.00929 0.00033 27 4ZZ 0.02792 0.00000 0.00000 -0.01264 -0.00038 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02676 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.02676 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00022 12 4ZZ -0.00019 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 0.00250 -0.01268 0.00000 0.00000 0.00000 17 2S -0.00365 0.02332 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.02125 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02125 20 2PZ -0.00369 0.01822 0.00000 0.00000 0.00000 21 3S -0.00074 0.01015 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00858 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00858 24 3PZ 0.00010 0.00036 0.00000 0.00000 0.00000 25 4XX 0.00033 -0.00148 0.00000 0.00000 0.00000 26 4YY 0.00033 -0.00148 0.00000 0.00000 0.00000 27 4ZZ -0.00038 0.00077 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 -0.00266 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00266 16 17 18 19 20 16 2 C 1S 2.07734 17 2S -0.11662 0.43584 18 2PX 0.00000 0.00000 0.19903 19 2PY 0.00000 0.00000 0.00000 0.19903 20 2PZ 0.05797 -0.07990 0.00000 0.00000 0.51303 21 3S -0.25845 0.49872 0.00000 0.00000 -0.47850 22 3PX 0.00000 0.00000 0.08036 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.08036 0.00000 24 3PZ 0.04985 -0.09160 0.00000 0.00000 0.11405 25 4XX -0.01326 -0.01577 0.00000 0.00000 -0.01760 26 4YY -0.01326 -0.01577 0.00000 0.00000 -0.01760 27 4ZZ -0.00799 -0.01564 0.00000 0.00000 0.05103 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02487 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02487 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 -0.18049 0.00000 0.00000 0.03970 25 4XX -0.00121 0.00000 0.00000 -0.00050 0.00162 26 4YY -0.00121 0.00000 0.00000 -0.00050 0.00162 27 4ZZ -0.05504 0.00000 0.00000 0.01163 -0.00152 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01004 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01004 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00162 27 4ZZ -0.00152 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 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07991 2 2S -0.04437 0.53784 3 2PX 0.00000 0.00000 0.63747 4 2PY 0.00000 0.00000 0.00000 0.63747 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.70452 6 3S -0.03729 0.42434 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.19226 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.19226 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.16324 10 4XX -0.00048 -0.00256 0.00000 0.00000 0.00000 11 4YY -0.00048 -0.00256 0.00000 0.00000 0.00000 12 4ZZ -0.00036 -0.00473 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 -0.00027 0.00000 0.00000 -0.00281 17 2S -0.00039 0.00438 0.00000 0.00000 0.05185 18 2PX 0.00000 0.00000 0.04087 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04087 0.00000 20 2PZ -0.00413 0.05531 0.00000 0.00000 0.13315 21 3S 0.00222 -0.03917 0.00000 0.00000 -0.01657 22 3PX 0.00000 0.00000 0.02457 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.02457 0.00000 24 3PZ -0.00044 0.00213 0.00000 0.00000 0.00362 25 4XX 0.00001 -0.00099 0.00000 0.00000 -0.00218 26 4YY 0.00001 -0.00099 0.00000 0.00000 -0.00218 27 4ZZ -0.00142 0.01396 0.00000 0.00000 0.01172 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00990 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00990 0.00000 6 7 8 9 10 6 3S 0.66240 7 3PX 0.00000 0.23053 8 3PY 0.00000 0.00000 0.23053 9 3PZ 0.00000 0.00000 0.00000 0.15461 10 4XX -0.00178 0.00000 0.00000 0.00000 0.00022 11 4YY -0.00178 0.00000 0.00000 0.00000 0.00007 12 4ZZ -0.01708 0.00000 0.00000 0.00000 -0.00006 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 0.00243 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 0.15428 23 3PY 0.15428 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 7.600468 0.573909 2 C 0.573909 5.251715 Mulliken charges: 1 1 O -0.174376 2 C 0.174376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.174376 2 C 0.174376 APT charges: 1 1 O -0.223145 2 C 0.223145 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.223145 2 C 0.223145 Electronic spatial extent (au): = 39.4004 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= -34.3622 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6099 XXZZ= -6.4990 YYZZ= -6.4990 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232152791540D+01 E-N=-3.103255857060D+02 KE= 1.123290342126D+02 Symmetry A1 KE= 1.042143806382D+02 Symmetry A2 KE=-9.910646773915D-51 Symmetry B1 KE= 4.057326787162D+00 Symmetry B2 KE= 4.057326787162D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.258055 29.028256 2 O -10.304333 15.884165 3 O -1.157900 2.883863 4 O -0.570043 2.660392 5 O -0.467425 2.028663 6 O -0.467425 2.028663 7 O -0.371452 1.650515 8 V -0.021776 1.825948 9 V -0.021776 1.825948 10 V 0.262410 1.175357 11 V 0.511736 1.937609 12 V 0.511736 1.937609 13 V 0.575209 1.929632 14 V 0.749227 3.121985 15 V 0.799537 3.048527 16 V 0.916331 3.373114 17 V 0.916331 3.373114 18 V 1.371663 2.587739 19 V 1.479064 2.600448 20 V 1.479064 2.600448 21 V 1.540420 2.905048 22 V 1.540420 2.905048 23 V 1.942531 3.074626 24 V 1.942531 3.074626 25 V 2.395790 4.728364 26 V 2.599047 3.880860 27 V 2.599047 3.880860 28 V 2.949647 5.333590 29 V 3.673149 10.337705 30 V 3.900550 9.742034 Total kinetic energy from orbitals= 1.123290342126D+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: Title Card Required 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 -18.99797 2 O 1 S Val( 2S) 1.73885 -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 2.43757 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 -0.09533 21 C 2 px Ryd( 3p) 0.00002 0.50622 22 C 2 py Val( 2p) 0.46235 -0.09533 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( 38.22%)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 0.7985 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 -0.46743 2. BD ( 2) O 1 - C 2 2.00000 -0.46743 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 2.00215 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 1.95330 13. RY*( 6) O 1 0.00000 1.70072 14. RY*( 7) O 1 0.00000 1.78881 15. RY*( 8) O 1 0.00000 1.78881 16. RY*( 9) O 1 0.00000 1.70072 17. RY*( 10) O 1 0.00001 2.56866 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 --- -1.9702 -1.9702 -0.0020 -0.0015 -0.0015 2209.0367 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.3747768 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 -- 2209.0367 Red. masses -- 13.4388 Frc consts -- 38.6380 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 31.70434 31.70434 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) 2.73192 Rotational constant (GHZ): 56.924113 Zero-point vibrational energy 13213.0 (Joules/Mol) 3.15798 (Kcal/Mol) Vibrational temperatures: 3178.31 (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 0.307780D+07 6.488240 14.939726 Total V=0 0.635405D+09 8.803050 20.269773 Vib (Bot) 0.484396D-02 -2.314800 -5.330024 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 2.037966 4.692591 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.000000033 2 6 0.000000000 0.000000000 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000033 RMS 0.000000019 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000033 RMS 0.000000033 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 1.26614 ITU= 0 Eigenvalues --- 1.26614 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000002 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 2.15039 0.00000 0.00000 0.00000 0.00000 2.15039 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-4.342813D-16 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-128|Freq|RB3LYP|6-31G(d,p)|C1O1|ZY3915|18-F eb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|O,0.,0.,0.4576545124|C,0.,0.,-0. 6802830924||Version=EM64W-G09RevD.01|State=1-SG|HF=-113.3094531|RMSD=6 .298e-010|RMSF=1.915e-008|ZeroPoint=0.0050326|Thermal=0.0073933|Dipole =0.,0.,0.0235582|DipoleDeriv=0.0109508,0.,0.,0.,0.0109508,0.,0.,0.,-0. 6913359,-0.0109508,0.,0.,0.,-0.0109508,0.,0.,0.,0.6913359|Polar=7.9806 987,0.,7.9806987,0.,0.,12.6067224|PG=C*V [C*(C1O1)]|NImag=0||-0.000001 01,0.,-0.00000101,0.,0.,1.26613881,0.00000101,0.,0.,-0.00000101,0.,0.0 0000101,0.,0.,-0.00000101,0.,0.,-1.26613881,0.,0.,1.26613881||0.,0.,-0 .00000003,0.,0.,0.00000003|||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 14:03:52 2016.