Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12928. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Mar-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yw14815\Desktop\1styearlab\Yanda_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; ------------------ Optimisation of CO ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.32045 1.28929 -0.56698 O -3.81622 1.24541 -0.37281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5173 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.320446 1.289289 -0.566981 2 8 0 -3.816217 1.245409 -0.372806 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.867054 2 8 0 0.000000 0.000000 0.650290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 32.0158495 32.0158495 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 16.7401096445 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= 3.64D-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) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -113.161654233 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0149 ********************************************************************** 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 -- -19.25186 -10.39676 -0.98608 -0.58166 -0.38161 Alpha occ. eigenvalues -- -0.36963 -0.36963 Alpha virt. eigenvalues -- -0.12978 -0.12978 0.09351 0.47963 0.50954 Alpha virt. eigenvalues -- 0.50954 0.55239 0.85054 0.90347 0.90347 Alpha virt. eigenvalues -- 1.24205 1.43785 1.43785 1.58428 1.58428 Alpha virt. eigenvalues -- 1.80857 1.81207 1.81207 2.19976 2.19976 Alpha virt. eigenvalues -- 2.66804 3.41846 3.87389 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25186 -10.39676 -0.98608 -0.58166 -0.38161 1 1 C 1S 0.00002 0.99303 -0.07221 -0.19744 -0.09832 2 2S 0.00003 0.04517 0.15189 0.45167 0.20580 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 0.00031 0.00157 0.11900 0.03627 -0.42634 6 3S -0.00135 -0.00515 0.06659 0.45514 0.39294 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 -0.00086 -0.00073 -0.00260 -0.00596 -0.17156 10 4XX 0.00011 -0.00932 -0.00986 -0.01417 0.00066 11 4YY 0.00011 -0.00932 -0.00986 -0.01417 0.00066 12 4ZZ 0.00039 -0.00878 0.01878 -0.00918 -0.04195 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.99303 -0.00008 -0.21295 0.09600 -0.02317 17 2S 0.02594 0.00004 0.48617 -0.21832 0.03434 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 -0.00057 0.00003 -0.09412 -0.28820 0.45381 21 3S 0.00922 0.00101 0.47866 -0.33388 0.11761 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 -0.00036 0.00057 -0.05448 -0.14216 0.27768 25 4XX -0.00743 0.00004 -0.00609 0.00113 -0.00294 26 4YY -0.00743 0.00004 -0.00609 0.00113 -0.00294 27 4ZZ -0.00749 -0.00098 0.01201 0.02525 -0.01994 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 -- -0.36963 -0.36963 -0.12978 -0.12978 0.09351 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.08111 2 2S 0.00000 0.00000 0.00000 0.00000 0.17288 3 2PX 0.28861 0.00000 0.58941 0.00000 0.00000 4 2PY 0.00000 0.28861 0.00000 0.58941 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53302 6 3S 0.00000 0.00000 0.00000 0.00000 0.64892 7 3PX 0.18634 0.00000 0.45826 0.00000 0.00000 8 3PY 0.00000 0.18634 0.00000 0.45826 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.87217 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00887 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00887 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.03723 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.02406 0.00000 -0.00708 0.00000 0.00000 15 4YZ 0.00000 0.02406 0.00000 -0.00708 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.08067 17 2S 0.00000 0.00000 0.00000 0.00000 -0.17134 18 2PX 0.56832 0.00000 -0.37515 0.00000 0.00000 19 2PY 0.00000 0.56832 0.00000 -0.37515 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44779 21 3S 0.00000 0.00000 0.00000 0.00000 -0.75153 22 3PX 0.38323 0.00000 -0.30588 0.00000 0.00000 23 3PY 0.00000 0.38323 0.00000 -0.30588 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.63225 25 4XX 0.00000 0.00000 0.00000 0.00000 0.01264 26 4YY 0.00000 0.00000 0.00000 0.00000 0.01264 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01165 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02358 0.00000 -0.00660 0.00000 0.00000 30 4YZ 0.00000 -0.02358 0.00000 -0.00660 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.47963 0.50954 0.50954 0.55239 0.85054 1 1 C 1S -0.01251 0.00000 0.00000 0.03617 0.01319 2 2S -0.25585 0.00000 0.00000 -1.40683 0.43094 3 2PX 0.00000 -1.02389 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -1.02389 0.00000 0.00000 5 2PZ -0.92061 0.00000 0.00000 0.23347 0.16623 6 3S 0.73099 0.00000 0.00000 1.77985 -0.59792 7 3PX 0.00000 1.16484 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 1.16484 0.00000 0.00000 9 3PZ 1.54707 0.00000 0.00000 0.00561 -0.39906 10 4XX -0.00630 0.00000 0.00000 -0.08904 -0.01887 11 4YY -0.00630 0.00000 0.00000 -0.08904 -0.01887 12 4ZZ 0.01592 0.00000 0.00000 -0.10667 0.15814 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02529 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02529 0.00000 0.00000 16 2 O 1S 0.01864 0.00000 0.00000 0.00986 -0.01332 17 2S -0.01490 0.00000 0.00000 -0.25061 -0.87250 18 2PX 0.00000 -0.10668 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.10668 0.00000 0.00000 20 2PZ -0.24859 0.00000 0.00000 -0.10055 -0.64776 21 3S -0.79804 0.00000 0.00000 0.05438 1.74284 22 3PX 0.00000 -0.10008 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.10008 0.00000 0.00000 24 3PZ 0.43199 0.00000 0.00000 0.24513 0.67992 25 4XX 0.04541 0.00000 0.00000 -0.04842 -0.30882 26 4YY 0.04541 0.00000 0.00000 -0.04842 -0.30882 27 4ZZ -0.12123 0.00000 0.00000 -0.15370 -0.22137 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02993 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.02993 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.90347 0.90347 1.24205 1.43785 1.43785 1 1 C 1S 0.00000 0.00000 0.01135 0.00000 0.00000 2 2S 0.00000 0.00000 0.34432 0.00000 0.00000 3 2PX 0.06734 0.00000 0.00000 0.00000 -0.09622 4 2PY 0.00000 0.06734 0.00000 -0.09622 0.00000 5 2PZ 0.00000 0.00000 -0.19899 0.00000 0.00000 6 3S 0.00000 0.00000 -1.68962 0.00000 0.00000 7 3PX -0.36729 0.00000 0.00000 0.00000 0.04873 8 3PY 0.00000 -0.36729 0.00000 0.04873 0.00000 9 3PZ 0.00000 0.00000 -1.11620 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.01567 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.01567 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.07347 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.08644 0.00000 0.00000 0.00000 0.69136 15 4YZ 0.00000 0.08644 0.00000 0.69136 0.00000 16 2 O 1S 0.00000 0.00000 -0.07092 0.00000 0.00000 17 2S 0.00000 0.00000 -1.34272 0.00000 0.00000 18 2PX -0.93327 0.00000 0.00000 0.00000 0.06087 19 2PY 0.00000 -0.93327 0.00000 0.06087 0.00000 20 2PZ 0.00000 0.00000 0.59771 0.00000 0.00000 21 3S 0.00000 0.00000 3.35955 0.00000 0.00000 22 3PX 1.13551 0.00000 0.00000 0.00000 -0.21405 23 3PY 0.00000 1.13551 0.00000 -0.21405 0.00000 24 3PZ 0.00000 0.00000 -1.60990 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.28030 0.00000 0.00000 26 4YY 0.00000 0.00000 -0.28030 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.59246 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00369 0.00000 0.00000 0.00000 -0.59949 30 4YZ 0.00000 0.00369 0.00000 -0.59949 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.58428 1.58428 1.80857 1.81207 1.81207 1 1 C 1S 0.00000 0.00000 -0.00283 0.00000 0.00000 2 2S 0.00000 0.00000 -0.41878 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 -0.29648 0.00000 0.00000 6 3S 0.00000 0.00000 0.56436 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 0.50533 0.00000 0.00000 10 4XX 0.77630 0.00000 -0.40450 -0.38524 0.00000 11 4YY -0.77630 0.00000 -0.40450 0.38524 0.00000 12 4ZZ 0.00000 0.00000 0.75000 0.00000 0.00000 13 4XY 0.00000 0.89639 0.00000 0.00000 -0.44483 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.04106 0.00000 0.00000 17 2S 0.00000 0.00000 -0.08179 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 0.29150 0.00000 0.00000 21 3S 0.00000 0.00000 -0.47849 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 -0.01870 0.00000 0.00000 25 4XX 0.35601 0.00000 -0.21495 0.79013 0.00000 26 4YY -0.35601 0.00000 -0.21495 -0.79013 0.00000 27 4ZZ 0.00000 0.00000 0.54744 0.00000 0.00000 28 4XY 0.00000 0.41109 0.00000 0.00000 0.91236 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 -- 2.19976 2.19976 2.66804 3.41846 3.87389 1 1 C 1S 0.00000 0.00000 0.11164 -0.09123 -0.41590 2 2S 0.00000 0.00000 -0.49356 0.76864 3.08641 3 2PX 0.02504 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.02504 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.55656 -0.07900 -0.17609 6 3S 0.00000 0.00000 -1.29757 -0.77877 0.78496 7 3PX 0.22139 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.22139 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.88659 -0.63056 0.06142 10 4XX 0.00000 0.00000 0.65984 -0.32890 -1.64854 11 4YY 0.00000 0.00000 0.65984 -0.32890 -1.64854 12 4ZZ 0.00000 0.00000 -0.78196 -0.43026 -1.93236 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.78065 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.78065 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.05099 -0.45212 0.10014 17 2S 0.00000 0.00000 -0.75588 0.22637 -0.16821 18 2PX 0.10768 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.10768 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.09621 0.14292 -0.06629 21 3S 0.00000 0.00000 2.13669 3.64938 -0.70856 22 3PX -0.31060 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.31060 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.26362 -0.71699 -0.13094 25 4XX 0.00000 0.00000 -0.59234 -1.59115 0.24824 26 4YY 0.00000 0.00000 -0.59234 -1.59115 0.24824 27 4ZZ 0.00000 0.00000 0.94684 -1.22332 0.69762 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.84921 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.84921 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.07993 2 2S -0.15105 0.54294 3 2PX 0.00000 0.00000 0.16659 4 2PY 0.00000 0.00000 0.00000 0.16659 5 2PZ 0.05545 -0.10642 0.00000 0.00000 0.39449 6 3S -0.27683 0.59264 0.00000 0.00000 -0.28621 7 3PX 0.00000 0.00000 0.10756 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10756 0.00000 9 3PZ 0.03502 -0.07685 0.00000 0.00000 0.14523 10 4XX -0.01163 -0.01637 0.00000 0.00000 -0.00397 11 4YY -0.01163 -0.01637 0.00000 0.00000 -0.00397 12 4ZZ -0.00828 -0.02065 0.00000 0.00000 0.03954 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01389 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01389 0.00000 16 2 O 1S -0.00272 0.01255 0.00000 0.00000 -0.02334 17 2S 0.00933 -0.03538 0.00000 0.00000 0.07060 18 2PX 0.00000 0.00000 0.32804 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.32804 0.00000 20 2PZ 0.03823 -0.10215 0.00000 0.00000 -0.43027 21 3S 0.04159 -0.10769 0.00000 0.00000 -0.01058 22 3PX 0.00000 0.00000 0.22121 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22121 0.00000 24 3PZ 0.01054 -0.03063 0.00000 0.00000 -0.26005 25 4XX 0.00109 -0.00204 0.00000 0.00000 0.00114 26 4YY 0.00109 -0.00204 0.00000 0.00000 0.00114 27 4ZZ -0.00973 0.01816 0.00000 0.00000 0.02168 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01361 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01361 0.00000 6 7 8 9 10 6 3S 0.73203 7 3PX 0.00000 0.06945 8 3PY 0.00000 0.00000 0.06945 9 3PZ -0.14058 0.00000 0.00000 0.05895 10 4XX -0.01360 0.00000 0.00000 0.00001 0.00077 11 4YY -0.01360 0.00000 0.00000 0.00001 0.00077 12 4ZZ -0.03873 0.00000 0.00000 0.01442 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00897 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00897 0.00000 0.00000 16 2 O 1S 0.03813 0.00000 0.00000 0.00620 0.00167 17 2S -0.10707 0.00000 0.00000 -0.01176 -0.00335 18 2PX 0.00000 0.21180 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21180 0.00000 0.00000 20 2PZ 0.08177 0.00000 0.00000 -0.15179 0.01062 21 3S -0.14778 0.00000 0.00000 -0.03889 0.00016 22 3PX 0.00000 0.14282 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.14282 0.00000 0.00000 24 3PZ 0.08156 0.00000 0.00000 -0.09330 0.00546 25 4XX -0.00208 0.00000 0.00000 0.00104 0.00008 26 4YY -0.00208 0.00000 0.00000 0.00104 0.00008 27 4ZZ 0.00894 0.00000 0.00000 0.00649 -0.00096 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00879 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00879 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00077 12 4ZZ 0.00000 0.00455 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00116 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00116 16 2 O 1S 0.00167 -0.00704 0.00000 0.00000 0.00000 17 2S -0.00335 0.01941 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.02735 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.02735 20 2PZ 0.01062 -0.03632 0.00000 0.00000 0.00000 21 3S 0.00016 0.01423 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.01844 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.01844 24 3PZ 0.00546 -0.02274 0.00000 0.00000 0.00000 25 4XX 0.00008 -0.00001 0.00000 0.00000 0.00000 26 4YY 0.00008 -0.00001 0.00000 0.00000 0.00000 27 4ZZ -0.00096 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 -0.00113 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00113 16 17 18 19 20 16 2 O 1S 2.08242 17 2S -0.19905 0.57176 18 2PX 0.00000 0.00000 0.64596 19 2PY 0.00000 0.00000 0.00000 0.64596 20 2PZ -0.03741 0.06546 0.00000 0.00000 0.59573 21 3S -0.25510 0.61977 0.00000 0.00000 0.20908 22 3PX 0.00000 0.00000 0.43559 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.43559 0.00000 24 3PZ -0.01767 0.02815 0.00000 0.00000 0.34423 25 4XX -0.01182 -0.00700 0.00000 0.00000 -0.00217 26 4YY -0.01182 -0.00700 0.00000 0.00000 -0.00217 27 4ZZ -0.01421 -0.00111 0.00000 0.00000 -0.03490 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02680 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02680 0.00000 21 22 23 24 25 21 3S 0.70902 22 3PX 0.00000 0.29373 23 3PY 0.00000 0.00000 0.29373 24 3PZ 0.10808 0.00000 0.00000 0.20057 25 4XX -0.00741 0.00000 0.00000 -0.00129 0.00020 26 4YY -0.00741 0.00000 0.00000 -0.00129 0.00020 27 4ZZ -0.01020 0.00000 0.00000 -0.01955 0.00014 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01807 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01807 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00020 27 4ZZ 0.00014 0.00247 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00111 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00111 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07993 2 2S -0.03309 0.54294 3 2PX 0.00000 0.00000 0.16659 4 2PY 0.00000 0.00000 0.00000 0.16659 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39449 6 3S -0.05101 0.48138 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06128 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06128 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08275 10 4XX -0.00092 -0.01163 0.00000 0.00000 0.00000 11 4YY -0.00092 -0.01163 0.00000 0.00000 0.00000 12 4ZZ -0.00066 -0.01466 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00006 0.00000 0.00000 -0.00028 17 2S 0.00001 -0.00221 0.00000 0.00000 0.00818 18 2PX 0.00000 0.00000 0.00953 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00953 0.00000 20 2PZ -0.00008 0.00914 0.00000 0.00000 0.06402 21 3S 0.00130 -0.02385 0.00000 0.00000 -0.00255 22 3PX 0.00000 0.00000 0.03585 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03585 0.00000 24 3PZ -0.00093 0.01320 0.00000 0.00000 0.08699 25 4XX 0.00000 -0.00011 0.00000 0.00000 0.00010 26 4YY 0.00000 -0.00011 0.00000 0.00000 0.00010 27 4ZZ -0.00020 0.00425 0.00000 0.00000 0.00707 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00153 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00153 0.00000 6 7 8 9 10 6 3S 0.73203 7 3PX 0.00000 0.06945 8 3PY 0.00000 0.00000 0.06945 9 3PZ 0.00000 0.00000 0.00000 0.05895 10 4XX -0.00857 0.00000 0.00000 0.00000 0.00077 11 4YY -0.00857 0.00000 0.00000 0.00000 0.00026 12 4ZZ -0.02440 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00117 0.00000 0.00000 0.00044 0.00000 17 2S -0.02016 0.00000 0.00000 -0.00443 -0.00005 18 2PX 0.00000 0.02137 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.02137 0.00000 0.00000 20 2PZ -0.00972 0.00000 0.00000 0.02154 -0.00026 21 3S -0.06040 0.00000 0.00000 -0.02304 0.00002 22 3PX 0.00000 0.05679 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.05679 0.00000 0.00000 24 3PZ -0.03820 0.00000 0.00000 0.02624 -0.00162 25 4XX -0.00042 0.00000 0.00000 0.00041 0.00000 26 4YY -0.00042 0.00000 0.00000 0.00041 0.00000 27 4ZZ 0.00266 0.00000 0.00000 0.00269 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00125 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00125 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00077 12 4ZZ 0.00000 0.00455 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00116 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00116 16 2 O 1S 0.00000 -0.00008 0.00000 0.00000 0.00000 17 2S -0.00005 0.00278 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00151 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00151 20 2PZ -0.00026 0.00734 0.00000 0.00000 0.00000 21 3S 0.00002 0.00401 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00319 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00319 24 3PZ -0.00162 0.00974 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ -0.00009 0.00069 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 0.00024 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00024 16 17 18 19 20 16 2 O 1S 2.08242 17 2S -0.04652 0.57176 18 2PX 0.00000 0.00000 0.64596 19 2PY 0.00000 0.00000 0.00000 0.64596 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.59573 21 3S -0.04267 0.47328 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.21846 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21846 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.17264 25 4XX -0.00040 -0.00383 0.00000 0.00000 0.00000 26 4YY -0.00040 -0.00383 0.00000 0.00000 0.00000 27 4ZZ -0.00048 -0.00061 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 0.70902 22 3PX 0.00000 0.29373 23 3PY 0.00000 0.00000 0.29373 24 3PZ 0.00000 0.00000 0.00000 0.20057 25 4XX -0.00518 0.00000 0.00000 0.00000 0.00020 26 4YY -0.00518 0.00000 0.00000 0.00000 0.00007 27 4ZZ -0.00713 0.00000 0.00000 0.00000 0.00005 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 0.00020 27 4ZZ 0.00005 0.00247 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00111 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00111 Gross orbital populations: 1 1 1 C 1S 1.99344 2 2S 0.95368 3 2PX 0.27478 4 2PY 0.27478 5 2PZ 0.64087 6 3S 0.99540 7 3PX 0.21014 8 3PY 0.21014 9 3PZ 0.16594 10 4XX -0.02207 11 4YY -0.02207 12 4ZZ -0.01069 13 4XY 0.00000 14 4XZ 0.00610 15 4YZ 0.00610 16 2 O 1S 1.99328 17 2S 0.97432 18 2PX 0.89683 19 2PY 0.89683 20 2PZ 0.86009 21 3S 1.01765 22 3PX 0.60802 23 3PY 0.60802 24 3PZ 0.46702 25 4XX -0.00910 26 4YY -0.00910 27 4ZZ 0.01132 28 4XY 0.00000 29 4XZ 0.00413 30 4YZ 0.00413 Condensed to atoms (all electrons): 1 2 1 C 5.330645 0.345898 2 O 0.345898 7.977559 Mulliken charges: 1 1 C 0.323457 2 O -0.323457 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.323457 2 O -0.323457 Electronic spatial extent (au): = 52.4248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1490 Tot= 1.1490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5042 YY= -10.5042 ZZ= -11.5895 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3617 YY= 0.3617 ZZ= -0.7235 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.8163 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0513 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0513 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.7850 YYYY= -8.7850 ZZZZ= -51.2593 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9283 XXZZ= -9.3291 YYZZ= -9.3291 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.674010964448D+01 E-N=-2.986895335872D+02 KE= 1.114949361128D+02 Symmetry A1 KE= 1.035354855784D+02 Symmetry A2 KE= 7.156365887996D-34 Symmetry B1 KE= 3.979725267182D+00 Symmetry B2 KE= 3.979725267182D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.251863 29.041518 2 O -10.396762 15.899021 3 O -0.986080 2.720645 4 O -0.581661 2.169967 5 O -0.381612 1.936592 6 O -0.369630 1.989863 7 O -0.369630 1.989863 8 V -0.129780 1.771690 9 V -0.129780 1.771690 10 V 0.093514 2.501040 11 V 0.479633 1.989335 12 V 0.509536 1.993243 13 V 0.509536 1.993243 14 V 0.552389 1.763374 15 V 0.850536 2.581545 16 V 0.903474 3.434417 17 V 0.903474 3.434417 18 V 1.242045 2.799133 19 V 1.437846 2.547385 20 V 1.437846 2.547385 21 V 1.584277 2.727672 22 V 1.584278 2.727672 23 V 1.808574 3.344683 24 V 1.812073 2.879660 25 V 1.812073 2.879660 26 V 2.199765 3.402686 27 V 2.199765 3.402686 28 V 2.668039 4.411498 29 V 3.418458 9.543656 30 V 3.873888 9.493172 Total kinetic energy from orbitals= 1.114949361128D+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: Optimisation of CO Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99996 -10.35008 2 C 1 S Val( 2S) 1.84201 -0.56271 3 C 1 S Ryd( 3S) 0.00788 0.67105 4 C 1 S Ryd( 4S) 0.00000 3.78559 5 C 1 px Val( 2p) 0.43610 -0.17745 6 C 1 px Ryd( 3p) 0.00059 0.51028 7 C 1 py Val( 2p) 0.43610 -0.17745 8 C 1 py Ryd( 3p) 0.00059 0.51028 9 C 1 pz Val( 2p) 0.72752 -0.10317 10 C 1 pz Ryd( 3p) 0.00511 0.52717 11 C 1 dxy Ryd( 3d) 0.00000 1.62595 12 C 1 dxz Ryd( 3d) 0.00136 1.76891 13 C 1 dyz Ryd( 3d) 0.00136 1.76891 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.62595 15 C 1 dz2 Ryd( 3d) 0.00247 2.05021 16 O 2 S Cor( 1S) 1.99996 -19.10970 17 O 2 S Val( 2S) 1.90213 -1.00413 18 O 2 S Ryd( 3S) 0.00286 1.32174 19 O 2 S Ryd( 4S) 0.00002 3.29872 20 O 2 px Val( 2p) 1.56061 -0.31494 21 O 2 px Ryd( 3p) 0.00000 0.90582 22 O 2 py Val( 2p) 1.56061 -0.31494 23 O 2 py Ryd( 3p) 0.00000 0.90582 24 O 2 pz Val( 2p) 1.50809 -0.33194 25 O 2 pz Ryd( 3p) 0.00005 0.95592 26 O 2 dxy Ryd( 3d) 0.00000 1.77040 27 O 2 dxz Ryd( 3d) 0.00133 1.85860 28 O 2 dyz Ryd( 3d) 0.00133 1.85860 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.77040 30 O 2 dz2 Ryd( 3d) 0.00194 2.24043 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.53894 1.99996 3.44173 0.01937 5.46106 O 2 -0.53894 1.99996 6.53144 0.00755 8.53894 ======================================================================= * Total * 0.00000 3.99992 9.97316 0.02692 14.00000 Natural Population -------------------------------------------------------- Core 3.99992 ( 99.9979% of 4) Valence 9.97316 ( 99.7316% of 10) Natural Minimal Basis 13.97308 ( 99.8077% of 14) Natural Rydberg Basis 0.02692 ( 0.1923% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.84)2p( 1.60)3S( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.90)2p( 4.63) 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 13.99812 0.00188 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99992 ( 99.998% of 4) Valence Lewis 9.99820 ( 99.982% of 10) ================== ============================ Total Lewis 13.99812 ( 99.987% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00188 ( 0.013% of 14) ================== ============================ Total non-Lewis 0.00188 ( 0.013% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - O 2 ( 21.90%) 0.4680* C 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0558 0.0000 0.0000 0.0000 ( 78.10%) 0.8837* O 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0292 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) C 1 - O 2 ( 21.90%) 0.4680* C 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0368 0.0000 0.0000 0.0000 0.0000 0.0558 0.0000 0.0000 ( 78.10%) 0.8837* O 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0292 0.0000 0.0000 3. (2.00000) BD ( 3) C 1 - O 2 ( 29.18%) 0.5402* C 1 s( 12.12%)p 7.22( 87.49%)d 0.03( 0.39%) 0.0000 -0.3291 0.1137 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.9324 -0.0747 0.0000 0.0000 0.0000 0.0000 -0.0623 ( 70.82%) 0.8416* O 2 s( 16.66%)p 4.99( 83.21%)d 0.01( 0.13%) 0.0000 -0.4061 0.0410 -0.0009 0.0000 0.0000 0.0000 0.0000 0.9122 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0362 4. (1.99996) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99996) CR ( 1) O 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. (1.99978) LP ( 1) C 1 s( 88.96%)p 0.12( 11.03%)d 0.00( 0.01%) 0.0000 0.9431 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3318 0.0126 0.0000 0.0000 0.0000 0.0000 -0.0099 7. (1.99842) LP ( 1) O 2 s( 83.51%)p 0.20( 16.49%)d 0.00( 0.00%) -0.0001 0.9137 0.0129 -0.0003 0.0000 0.0000 0.0000 0.0000 0.4061 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0041 8. (0.00162) RY*( 1) C 1 s( 4.29%)p22.27( 95.47%)d 0.06( 0.24%) 0.0000 0.0409 0.2021 0.0192 0.0000 0.0000 0.0000 0.0000 0.0850 -0.9734 0.0000 0.0000 0.0000 0.0000 0.0489 9. (0.00000) RY*( 2) C 1 s( 99.96%)p 0.00( 0.04%) 10. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 94.64%)p 0.06( 5.36%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.02%)p34.99( 0.62%)d99.99( 99.36%) 18. (0.00023) RY*( 1) O 2 s( 73.89%)p 0.03( 1.89%)d 0.33( 24.21%) 0.0000 0.0097 0.8034 0.3056 0.0000 0.0000 0.0000 0.0000 -0.0512 -0.1277 0.0000 0.0000 0.0000 0.0000 -0.4921 19. (0.00003) RY*( 2) O 2 s( 2.97%)p31.30( 92.94%)d 1.38( 4.09%) 20. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 5) O 2 s( 97.08%)p 0.03( 2.80%)d 0.00( 0.12%) 23. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 25. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 26. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) O 2 s( 25.89%)p 0.10( 2.67%)d 2.76( 71.44%) 28. (0.00000) BD*( 1) C 1 - O 2 ( 78.10%) 0.8837* C 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) ( 21.90%) -0.4680* O 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 29. (0.00000) BD*( 2) C 1 - O 2 ( 78.10%) 0.8837* C 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) ( 21.90%) -0.4680* O 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 30. (0.00000) BD*( 3) C 1 - O 2 ( 70.82%) 0.8416* C 1 s( 12.12%)p 7.22( 87.49%)d 0.03( 0.39%) ( 29.18%) -0.5402* O 2 s( 16.66%)p 4.99( 83.21%)d 0.01( 0.13%) 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) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) C 1 - O 2 0.0 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 5. CR ( 1) O 2 / 8. RY*( 1) C 1 0.97 19.64 0.123 7. LP ( 1) O 2 / 8. RY*( 1) C 1 1.88 1.42 0.046 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO) 1. BD ( 1) C 1 - O 2 2.00000 -0.36963 2. BD ( 2) C 1 - O 2 2.00000 -0.36963 3. BD ( 3) C 1 - O 2 2.00000 -0.68356 4. CR ( 1) C 1 1.99996 -10.35006 5. CR ( 1) O 2 1.99996 -19.10987 8(v) 6. LP ( 1) C 1 1.99978 -0.55661 7. LP ( 1) O 2 1.99842 -0.89557 8(v) 8. RY*( 1) C 1 0.00162 0.52674 9. RY*( 2) C 1 0.00000 3.78602 10. RY*( 3) C 1 0.00000 0.51287 11. RY*( 4) C 1 0.00000 0.51287 12. RY*( 5) C 1 0.00000 0.66559 13. RY*( 6) C 1 0.00000 1.62595 14. RY*( 7) C 1 0.00000 1.76429 15. RY*( 8) C 1 0.00000 1.76429 16. RY*( 9) C 1 0.00000 1.62595 17. RY*( 10) C 1 0.00000 2.03263 18. RY*( 1) O 2 0.00023 1.23610 19. RY*( 2) O 2 0.00003 1.08620 20. RY*( 3) O 2 0.00000 0.90582 21. RY*( 4) O 2 0.00000 0.90582 22. RY*( 5) O 2 0.00000 3.18929 23. RY*( 6) O 2 0.00000 1.77040 24. RY*( 7) O 2 0.00000 1.85882 25. RY*( 8) O 2 0.00000 1.85882 26. RY*( 9) O 2 0.00000 1.77040 27. RY*( 10) O 2 0.00000 2.30282 28. BD*( 1) C 1 - O 2 0.00000 -0.12095 29. BD*( 2) C 1 - O 2 0.00000 -0.12095 30. BD*( 3) C 1 - O 2 0.00000 0.15938 ------------------------------- Total Lewis 13.99812 ( 99.9865%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00188 ( 0.0135%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.265816110 -0.007754218 0.034313054 2 8 -0.265816110 0.007754218 -0.034313054 ------------------------------------------------------------------- Cartesian Forces: Max 0.265816110 RMS 0.154807103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.268133768 RMS 0.268133768 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 0.30624 ITU= 0 Eigenvalues --- 0.30624 RFO step: Lambda=-1.55654567D-01 EMin= 3.06238193D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 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 4.58D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86736 -0.26813 0.00000 -0.30000 -0.30000 2.56736 Item Value Threshold Converged? Maximum Force 0.268134 0.000450 NO RMS Force 0.268134 0.000300 NO Maximum Displacement 0.148703 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-6.665941D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.241756 1.286994 -0.556823 2 8 0 -3.894908 1.247704 -0.382964 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.776338 2 8 0 0.000000 0.000000 0.582253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 39.9351911 39.9351911 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 18.6962138284 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= 2.64D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw14815\Desktop\1styearlab\Yanda_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=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -113.241452596 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0140 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.250704172 -0.007313382 0.032362319 2 8 -0.250704172 0.007313382 -0.032362319 ------------------------------------------------------------------- Cartesian Forces: Max 0.250704172 RMS 0.146006149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.252890069 RMS 0.252890069 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= -7.98D-02 DEPred=-6.67D-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 0.05081 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05081 RFO step: Lambda=-2.28756893D-01 EMin= 5.08123314D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.558 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 6.28D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56736 -0.25289 0.00000 -0.50454 -0.50454 2.06283 Item Value Threshold Converged? Maximum Force 0.252890 0.000450 NO RMS Force 0.252890 0.000300 NO Maximum Displacement 0.250088 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-1.211253D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.109415 1.283133 -0.539739 2 8 0 -4.027249 1.251565 -0.400047 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.623772 2 8 0 0.000000 0.000000 0.467829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 61.8593488 61.8593488 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 23.2690393970 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= 1.41D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw14815\Desktop\1styearlab\Yanda_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=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -113.304035712 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.129507524 0.003777911 -0.016717567 2 8 0.129507524 -0.003777911 0.016717567 ------------------------------------------------------------------- Cartesian Forces: Max 0.129507524 RMS 0.075423136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.130636704 RMS 0.130636704 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= -6.26D-02 DEPred=-1.21D-01 R= 5.17D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 5.17D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 0.76015 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.76015 RFO step: Lambda= 0.00000000D+00 EMin= 7.60154612D-01 Quartic linear search produced a step of -0.17916. Iteration 1 RMS(Cart)= 0.06391724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.99D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06283 0.13064 0.09039 0.00000 0.09039 2.15322 Item Value Threshold Converged? Maximum Force 0.130637 0.000450 NO RMS Force 0.130637 0.000300 NO Maximum Displacement 0.044806 0.001800 NO RMS Displacement 0.063917 0.001200 NO Predicted change in Energy=-8.703049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.133125 1.283825 -0.542800 2 8 0 -4.003539 1.250873 -0.396987 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.651106 2 8 0 0.000000 0.000000 0.488329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.7746278 56.7746278 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 22.2922000136 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw14815\Desktop\1styearlab\Yanda_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) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -113.309448090 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003532467 -0.000103047 0.000455991 2 8 -0.003532467 0.000103047 -0.000455991 ------------------------------------------------------------------- Cartesian Forces: Max 0.003532467 RMS 0.002057253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003563266 RMS 0.003563266 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.41D-03 DEPred=-8.70D-03 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 9.04D-02 DXNew= 1.4270D+00 2.7118D-01 Trust test= 6.22D-01 RLast= 9.04D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 1.48463 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.48463 RFO step: Lambda= 0.00000000D+00 EMin= 1.48463402D+00 Quartic linear search produced a step of -0.03140. Iteration 1 RMS(Cart)= 0.00200714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.95D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15322 -0.00356 -0.00284 0.00000 -0.00284 2.15038 Item Value Threshold Converged? Maximum Force 0.003563 0.000450 NO RMS Force 0.003563 0.000300 NO Maximum Displacement 0.001407 0.001800 YES RMS Displacement 0.002007 0.001200 NO Predicted change in Energy=-4.133410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.132380 1.283803 -0.542704 2 8 0 -4.004283 1.250895 -0.397083 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.650247 2 8 0 0.000000 0.000000 0.487685 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9246126 56.9246126 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 22.3216258740 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw14815\Desktop\1styearlab\Yanda_CO_OPTF_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -113.309453139 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011853 0.000000346 -0.000001530 2 8 0.000011853 -0.000000346 0.000001530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011853 RMS 0.000006903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011956 RMS 0.000011956 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 Update second derivatives using D2CorX and points 4 5 DE= -5.05D-06 DEPred=-4.13D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-03 DXNew= 1.4270D+00 8.5156D-03 Trust test= 1.22D+00 RLast= 2.84D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 1.25954 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.25954 RFO step: Lambda= 0.00000000D+00 EMin= 1.25953834D+00 Quartic linear search produced a step of -0.00333. Iteration 1 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15038 0.00001 0.00001 0.00000 0.00001 2.15039 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-5.674418D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.132380 1.283803 -0.542704 2 8 0 -4.004283 1.250895 -0.397083 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.650247 2 8 0 0.000000 0.000000 0.487685 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9246126 56.9246126 ********************************************************************** 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 -- -0.02177 -0.02177 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 2.39580 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 C 1S 0.00005 0.99281 -0.11557 0.13532 0.00000 2 2S 0.00030 0.04861 0.22354 -0.30072 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.31546 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00042 0.00411 0.21701 -0.11008 0.00000 6 3S -0.00358 -0.00218 0.04930 -0.22834 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.12737 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00220 0.00091 -0.01533 0.01402 0.00000 10 4XX 0.00008 -0.01024 -0.02263 0.01276 0.00000 11 4YY 0.00008 -0.01024 -0.02263 0.01276 0.00000 12 4ZZ -0.00105 -0.00795 0.03014 0.00662 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.03942 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.99277 -0.00039 -0.20165 -0.11653 0.00000 17 2S 0.02595 0.00034 0.44557 0.26109 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.56457 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00130 0.00030 -0.17831 0.48998 0.00000 21 3S 0.01347 -0.00427 0.35914 0.44945 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.33951 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00165 0.00360 -0.04039 0.23141 0.00000 25 4XX -0.00812 0.00035 -0.00603 0.00224 0.00000 26 4YY -0.00812 0.00035 -0.00603 0.00224 0.00000 27 4ZZ -0.00732 -0.00104 0.01132 -0.03606 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03369 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.46743 -0.37145 -0.02177 -0.02177 0.26241 1 1 C 1S 0.00000 -0.14607 0.00000 0.00000 0.03369 2 2S 0.00000 0.27415 0.00000 0.00000 0.07764 3 2PX 0.00000 0.00000 0.55243 0.00000 0.00000 4 2PY 0.31546 0.00000 0.00000 0.55243 0.00000 5 2PZ 0.00000 -0.44417 0.00000 0.00000 -0.16170 6 3S 0.00000 0.61931 0.00000 0.00000 -2.06871 7 3PX 0.00000 0.00000 0.60169 0.00000 0.00000 8 3PY 0.12737 0.00000 0.00000 0.60169 0.00000 9 3PZ 0.00000 -0.13934 0.00000 0.00000 -1.92677 10 4XX 0.00000 0.00549 0.00000 0.00000 0.00227 11 4YY 0.00000 0.00549 0.00000 0.00000 0.00227 12 4ZZ 0.00000 -0.04443 0.00000 0.00000 0.00715 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01025 0.00000 0.00000 15 4YZ 0.03942 0.00000 0.00000 -0.01025 0.00000 16 2 O 1S 0.00000 0.01099 0.00000 0.00000 -0.10928 17 2S 0.00000 -0.03932 0.00000 0.00000 0.14451 18 2PX 0.00000 0.00000 -0.40923 0.00000 0.00000 19 2PY 0.56457 0.00000 0.00000 -0.40923 0.00000 20 2PZ 0.00000 0.28353 0.00000 0.00000 -0.11461 21 3S 0.00000 -0.00318 0.00000 0.00000 2.27737 22 3PX 0.00000 0.00000 -0.43447 0.00000 0.00000 23 3PY 0.33951 0.00000 0.00000 -0.43447 0.00000 24 3PZ 0.00000 0.14869 0.00000 0.00000 -0.87853 25 4XX 0.00000 0.00066 0.00000 0.00000 -0.06157 26 4YY 0.00000 0.00066 0.00000 0.00000 -0.06157 27 4ZZ 0.00000 -0.00605 0.00000 0.00000 0.02030 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01019 0.00000 0.00000 30 4YZ -0.03369 0.00000 0.00000 -0.01019 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.51174 0.51174 0.57521 0.74923 0.79954 1 1 C 1S 0.00000 0.00000 0.05204 -0.04715 0.07189 2 2S 0.00000 0.00000 -1.09143 1.00004 0.34640 3 2PX 0.00000 -0.99807 0.00000 0.00000 0.00000 4 2PY -0.99807 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.65481 0.89300 -0.16382 6 3S 0.00000 0.00000 1.55222 -0.43492 -0.02475 7 3PX 0.00000 1.15230 0.00000 0.00000 0.00000 8 3PY 1.15230 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.47715 -0.48010 0.12587 10 4XX 0.00000 0.00000 -0.09599 0.09157 -0.07828 11 4YY 0.00000 0.00000 -0.09599 0.09157 -0.07828 12 4ZZ 0.00000 0.00000 -0.06294 -0.07338 0.29534 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02785 0.00000 0.00000 0.00000 15 4YZ -0.02785 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00994 0.05857 -0.02251 17 2S 0.00000 0.00000 -0.13243 -0.29082 -0.42312 18 2PX 0.00000 -0.07242 0.00000 0.00000 0.00000 19 2PY -0.07242 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.12351 0.22377 -0.77968 21 3S 0.00000 0.00000 -0.08492 0.07799 0.64612 22 3PX 0.00000 -0.06047 0.00000 0.00000 0.00000 23 3PY -0.06047 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.33979 0.75946 1.07137 25 4XX 0.00000 0.00000 -0.02699 -0.12486 -0.14723 26 4YY 0.00000 0.00000 -0.02699 -0.12486 -0.14723 27 4ZZ 0.00000 0.00000 -0.06632 0.16298 -0.33604 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08263 0.00000 0.00000 0.00000 30 4YZ 0.08263 0.00000 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 C 1S 0.00000 0.00000 -0.04689 0.00000 0.00000 2 2S 0.00000 0.00000 -0.11639 0.00000 0.00000 3 2PX 0.11302 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.11302 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14405 0.00000 0.00000 6 3S 0.00000 0.00000 -3.08712 0.00000 0.00000 7 3PX -0.59890 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.59890 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.95230 0.00000 0.00000 10 4XX 0.00000 0.00000 0.11167 0.00000 0.60646 11 4YY 0.00000 0.00000 0.11167 0.00000 -0.60646 12 4ZZ 0.00000 0.00000 -0.19353 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.70028 0.00000 14 4XZ -0.06036 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.06036 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.09551 0.00000 0.00000 17 2S 0.00000 0.00000 -1.80708 0.00000 0.00000 18 2PX -0.92528 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.92528 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24811 0.00000 0.00000 21 3S 0.00000 0.00000 5.71720 0.00000 0.00000 22 3PX 1.31437 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 1.31437 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.83586 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.35779 0.00000 0.53016 26 4YY 0.00000 0.00000 -0.35779 0.00000 -0.53016 27 4ZZ 0.00000 0.00000 -0.57313 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.61217 0.00000 29 4XZ 0.02663 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.02663 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 2.39580 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.11486 2 2S 0.00000 0.00000 0.00000 0.00000 0.07168 3 2PX 0.00000 -0.27686 0.00000 0.00000 0.00000 4 2PY -0.27686 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.13354 6 3S 0.00000 0.00000 0.00000 0.00000 0.14986 7 3PX 0.00000 0.13520 0.00000 0.00000 0.00000 8 3PY 0.13520 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21986 10 4XX 0.00000 0.00000 0.00000 -0.63343 -0.71058 11 4YY 0.00000 0.00000 0.00000 0.63343 -0.71058 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.98641 13 4XY 0.00000 0.00000 -0.73142 0.00000 0.00000 14 4XZ 0.00000 0.62785 0.00000 0.00000 0.00000 15 4YZ 0.62785 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02517 17 2S 0.00000 0.00000 0.00000 0.00000 -0.75008 18 2PX 0.00000 -0.18012 0.00000 0.00000 0.00000 19 2PY -0.18012 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70901 21 3S 0.00000 0.00000 0.00000 0.00000 0.59046 22 3PX 0.00000 -0.05716 0.00000 0.00000 0.00000 23 3PY -0.05716 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.50967 25 4XX 0.00000 0.00000 0.00000 0.69854 -0.27887 26 4YY 0.00000 0.00000 0.00000 -0.69854 -0.27887 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.05779 28 4XY 0.00000 0.00000 0.80661 0.00000 0.00000 29 4XZ 0.00000 -0.57753 0.00000 0.00000 0.00000 30 4YZ -0.57753 0.00000 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 C 1S 0.00000 0.00000 -0.12031 -0.02168 -0.45279 2 2S 0.00000 0.00000 -1.69698 -0.13850 3.01643 3 2PX 0.34938 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.34938 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.55300 0.05325 -0.38322 6 3S 0.00000 0.00000 -1.41203 -2.07153 0.46829 7 3PX 0.31119 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.31119 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.78284 -1.22548 -0.15064 10 4XX 0.00000 0.00000 0.31457 0.03802 -1.65962 11 4YY 0.00000 0.00000 0.31457 0.03802 -1.65962 12 4ZZ 0.00000 0.00000 -0.76319 0.08275 -2.12687 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.06916 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.06916 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.03550 -0.53079 0.00329 17 2S 0.00000 0.00000 -0.52965 -0.20875 0.18552 18 2PX -0.06712 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.06712 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.49232 0.25513 -0.32537 21 3S 0.00000 0.00000 3.02345 5.82713 0.32584 22 3PX -0.54562 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.54562 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.88215 -1.19749 -0.37218 25 4XX 0.00000 0.00000 -0.66261 -1.82490 -0.02984 26 4YY 0.00000 0.00000 -0.66261 -1.82490 -0.02984 27 4ZZ 0.00000 0.00000 1.62792 -1.55566 0.23990 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.09015 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.09015 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.07734 2 2S -0.11662 0.43584 3 2PX 0.00000 0.00000 0.19903 4 2PY 0.00000 0.00000 0.00000 0.19903 5 2PZ 0.05797 -0.07990 0.00000 0.00000 0.51303 6 3S -0.25845 0.49872 0.00000 0.00000 -0.47850 7 3PX 0.00000 0.00000 0.08036 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08036 0.00000 9 3PZ 0.04985 -0.09160 0.00000 0.00000 0.11405 10 4XX -0.01326 -0.01577 0.00000 0.00000 -0.01760 11 4YY -0.01326 -0.01577 0.00000 0.00000 -0.01760 12 4ZZ -0.00799 -0.01564 0.00000 0.00000 0.05103 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02487 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02487 0.00000 16 2 O 1S 0.01120 -0.01350 0.00000 0.00000 -0.07247 17 2S -0.02015 0.02066 0.00000 0.00000 0.17082 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 0.09158 -0.21892 0.00000 0.00000 -0.43713 21 3S 0.03109 -0.11191 0.00000 0.00000 0.05970 22 3PX 0.00000 0.00000 0.21420 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21420 0.00000 24 3PZ 0.03567 -0.07536 0.00000 0.00000 -0.20054 25 4XX 0.00250 -0.00365 0.00000 0.00000 -0.00369 26 4YY 0.00250 -0.00365 0.00000 0.00000 -0.00369 27 4ZZ -0.01268 0.02332 0.00000 0.00000 0.01822 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02125 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02125 0.00000 6 7 8 9 10 6 3S 0.87628 7 3PX 0.00000 0.03245 8 3PY 0.00000 0.00000 0.03245 9 3PZ -0.18049 0.00000 0.00000 0.03970 10 4XX -0.00121 0.00000 0.00000 -0.00050 0.00162 11 4YY -0.00121 0.00000 0.00000 -0.00050 0.00162 12 4ZZ -0.05504 0.00000 0.00000 0.01163 -0.00152 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01004 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01004 0.00000 0.00000 16 2 O 1S 0.03983 0.00000 0.00000 -0.00451 0.00645 17 2S -0.12420 0.00000 0.00000 0.00450 -0.01393 18 2PX 0.00000 0.14382 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.14382 0.00000 0.00000 20 2PZ 0.10985 0.00000 0.00000 -0.05980 0.02368 21 3S -0.17387 0.00000 0.00000 0.00241 -0.00473 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 0.07451 0.00000 0.00000 -0.03370 0.00929 25 4XX -0.00074 0.00000 0.00000 0.00010 0.00033 26 4YY -0.00074 0.00000 0.00000 0.00010 0.00033 27 4ZZ 0.01015 0.00000 0.00000 0.00036 -0.00148 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00858 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00858 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00162 12 4ZZ -0.00152 0.00598 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00311 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 16 2 O 1S 0.00645 -0.01676 0.00000 0.00000 0.00000 17 2S -0.01393 0.03375 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.04451 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.04451 20 2PZ 0.02368 -0.02946 0.00000 0.00000 0.00000 21 3S -0.00473 0.02792 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.02676 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.02676 24 3PZ 0.00929 -0.01264 0.00000 0.00000 0.00000 25 4XX 0.00033 -0.00038 0.00000 0.00000 0.00000 26 4YY 0.00033 -0.00038 0.00000 0.00000 0.00000 27 4ZZ -0.00148 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 O 1S 2.07991 17 2S -0.18988 0.53784 18 2PX 0.00000 0.00000 0.63747 19 2PY 0.00000 0.00000 0.00000 0.63747 20 2PZ -0.03863 0.07460 0.00000 0.00000 0.70452 21 3S -0.22290 0.55568 0.00000 0.00000 0.31053 22 3PX 0.00000 0.00000 0.38335 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.38335 0.00000 24 3PZ -0.03766 0.07307 0.00000 0.00000 0.32550 25 4XX -0.01420 -0.00468 0.00000 0.00000 0.00474 26 4YY -0.01420 -0.00468 0.00000 0.00000 0.00474 27 4ZZ -0.01083 -0.00865 0.00000 0.00000 -0.04278 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.03804 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.03804 0.00000 21 22 23 24 25 21 3S 0.66240 22 3PX 0.00000 0.23053 23 3PY 0.00000 0.00000 0.23053 24 3PZ 0.17799 0.00000 0.00000 0.15461 25 4XX -0.00255 0.00000 0.00000 0.00175 0.00022 26 4YY -0.00255 0.00000 0.00000 0.00175 0.00022 27 4ZZ -0.02444 0.00000 0.00000 -0.01939 -0.00019 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02288 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.02288 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00022 27 4ZZ -0.00019 0.00304 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00227 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07734 2 2S -0.02555 0.43584 3 2PX 0.00000 0.00000 0.19903 4 2PY 0.00000 0.00000 0.00000 0.19903 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.51303 6 3S -0.04762 0.40510 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04579 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04579 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06498 10 4XX -0.00105 -0.01120 0.00000 0.00000 0.00000 11 4YY -0.00105 -0.01120 0.00000 0.00000 0.00000 12 4ZZ -0.00063 -0.01111 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.00039 0.00000 0.00000 -0.00413 17 2S -0.00027 0.00438 0.00000 0.00000 0.05531 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 -0.00281 0.05186 0.00000 0.00000 0.13315 21 3S 0.00243 -0.04663 0.00000 0.00000 0.02118 22 3PX 0.00000 0.00000 0.06800 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06800 0.00000 24 3PZ -0.00588 0.04551 0.00000 0.00000 0.04675 25 4XX 0.00001 -0.00061 0.00000 0.00000 -0.00082 26 4YY 0.00001 -0.00061 0.00000 0.00000 -0.00082 27 4ZZ -0.00169 0.01069 0.00000 0.00000 0.00847 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00639 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00639 0.00000 6 7 8 9 10 6 3S 0.87628 7 3PX 0.00000 0.03245 8 3PY 0.00000 0.00000 0.03245 9 3PZ 0.00000 0.00000 0.00000 0.03970 10 4XX -0.00076 0.00000 0.00000 0.00000 0.00162 11 4YY -0.00076 0.00000 0.00000 0.00000 0.00054 12 4ZZ -0.03467 0.00000 0.00000 0.00000 -0.00051 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00222 0.00000 0.00000 -0.00044 0.00001 17 2S -0.03917 0.00000 0.00000 0.00213 -0.00099 18 2PX 0.00000 0.02457 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.02457 0.00000 0.00000 20 2PZ -0.01657 0.00000 0.00000 0.00362 -0.00218 21 3S -0.10324 0.00000 0.00000 0.00156 -0.00130 22 3PX 0.00000 0.04997 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04997 0.00000 0.00000 24 3PZ -0.03802 0.00000 0.00000 -0.00077 -0.00427 25 4XX -0.00025 0.00000 0.00000 0.00005 0.00005 26 4YY -0.00025 0.00000 0.00000 0.00005 0.00002 27 4ZZ 0.00427 0.00000 0.00000 0.00015 -0.00036 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00151 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00151 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00162 12 4ZZ -0.00051 0.00598 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00311 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 16 2 O 1S 0.00001 -0.00142 0.00000 0.00000 0.00000 17 2S -0.00099 0.01396 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00990 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00990 20 2PZ -0.00218 0.01172 0.00000 0.00000 0.00000 21 3S -0.00130 0.01251 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00718 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00718 24 3PZ -0.00427 0.00554 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00009 0.00000 0.00000 0.00000 26 4YY 0.00005 -0.00009 0.00000 0.00000 0.00000 27 4ZZ -0.00036 0.00038 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00113 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 16 17 18 19 20 16 2 O 1S 2.07991 17 2S -0.04437 0.53784 18 2PX 0.00000 0.00000 0.63747 19 2PY 0.00000 0.00000 0.00000 0.63747 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70452 21 3S -0.03729 0.42434 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.19226 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.19226 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.16324 25 4XX -0.00048 -0.00256 0.00000 0.00000 0.00000 26 4YY -0.00048 -0.00256 0.00000 0.00000 0.00000 27 4ZZ -0.00036 -0.00473 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.66240 22 3PX 0.00000 0.23053 23 3PY 0.00000 0.00000 0.23053 24 3PZ 0.00000 0.00000 0.00000 0.15461 25 4XX -0.00178 0.00000 0.00000 0.00000 0.00022 26 4YY -0.00178 0.00000 0.00000 0.00000 0.00007 27 4ZZ -0.01708 0.00000 0.00000 0.00000 -0.00006 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00022 27 4ZZ -0.00006 0.00304 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00227 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Gross orbital populations: 1 1 1 C 1S 1.99324 2 2S 0.84607 3 2PX 0.36009 4 2PY 0.36009 5 2PZ 0.83710 6 3S 1.00654 7 3PX 0.15428 8 3PY 0.15428 9 3PZ 0.11102 10 4XX -0.02039 11 4YY -0.02039 12 4ZZ 0.00105 13 4XY 0.00000 14 4XZ 0.02132 15 4YZ 0.02132 16 2 O 1S 1.99279 17 2S 0.94232 18 2PX 0.90507 19 2PY 0.90507 20 2PZ 1.04436 21 3S 0.91401 22 3PX 0.54795 23 3PY 0.54795 24 3PZ 0.36245 25 4XX -0.00623 26 4YY -0.00623 27 4ZZ 0.00228 28 4XY 0.00000 29 4XZ 0.01130 30 4YZ 0.01130 Condensed to atoms (all electrons): 1 2 1 C 5.251715 0.573913 2 O 0.573913 7.600459 Mulliken charges: 1 1 C 0.174372 2 O -0.174372 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174372 2 O -0.174372 Electronic spatial extent (au): = 39.4002 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= -34.3620 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= 2.232162587400D+01 E-N=-3.103257941378D+02 KE= 1.123290576996D+02 Symmetry A1 KE= 1.042143980208D+02 Symmetry A2 KE= 9.849649704276D-33 Symmetry B1 KE= 4.057329839410D+00 Symmetry B2 KE= 4.057329839410D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.258055 29.028256 2 O -10.304332 15.884164 3 O -1.157902 2.883871 4 O -0.570043 2.660397 5 O -0.467427 2.028665 6 O -0.467427 2.028665 7 O -0.371451 1.650511 8 V -0.021774 1.825947 9 V -0.021774 1.825947 10 V 0.262410 1.175347 11 V 0.511736 1.937609 12 V 0.511736 1.937609 13 V 0.575209 1.929634 14 V 0.749234 3.121852 15 V 0.799538 3.048667 16 V 0.916332 3.373112 17 V 0.916332 3.373112 18 V 1.371665 2.587742 19 V 1.479062 2.600447 20 V 1.479062 2.600447 21 V 1.540424 2.905057 22 V 1.540424 2.905057 23 V 1.942533 3.074629 24 V 1.942533 3.074629 25 V 2.395800 4.728392 26 V 2.599052 3.880868 27 V 2.599052 3.880868 28 V 2.949654 5.333620 29 V 3.673154 10.337719 30 V 3.900552 9.742035 Total kinetic energy from orbitals= 1.123290576996D+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: Optimisation of CO Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99982 -10.16974 2 C 1 S Val( 2S) 1.66517 -0.45230 3 C 1 S Ryd( 3S) 0.01976 0.77215 4 C 1 S Ryd( 4S) 0.00006 3.77601 5 C 1 px Val( 2p) 0.46235 -0.09533 6 C 1 px Ryd( 3p) 0.00002 0.50622 7 C 1 py Val( 2p) 0.46235 -0.09533 8 C 1 py Ryd( 3p) 0.00002 0.50622 9 C 1 pz Val( 2p) 0.86672 0.08578 10 C 1 pz Ryd( 3p) 0.01141 0.57528 11 C 1 dxy Ryd( 3d) 0.00000 1.72088 12 C 1 dxz Ryd( 3d) 0.00201 2.32038 13 C 1 dyz Ryd( 3d) 0.00201 2.32038 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72088 15 C 1 dz2 Ryd( 3d) 0.00201 2.49428 16 O 2 S Cor( 1S) 1.99983 -18.99797 17 O 2 S Val( 2S) 1.73885 -1.01701 18 O 2 S Ryd( 3S) 0.00518 1.76711 19 O 2 S Ryd( 4S) 0.00014 3.08999 20 O 2 px Val( 2p) 1.52910 -0.35042 21 O 2 px Ryd( 3p) 0.00003 0.91041 22 O 2 py Val( 2p) 1.52910 -0.35042 23 O 2 py Ryd( 3p) 0.00003 0.91041 24 O 2 pz Val( 2p) 1.67617 -0.42222 25 O 2 pz Ryd( 3p) 0.00101 1.07651 26 O 2 dxy Ryd( 3d) 0.00000 1.70072 27 O 2 dxz Ryd( 3d) 0.00648 1.78709 28 O 2 dyz Ryd( 3d) 0.00648 1.78709 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.70072 30 O 2 dz2 Ryd( 3d) 0.01389 2.43757 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.50628 1.99982 3.45660 0.03730 5.49372 O 2 -0.50628 1.99983 6.47322 0.03323 8.50628 ======================================================================= * Total * 0.00000 3.99965 9.92982 0.07054 14.00000 Natural Population -------------------------------------------------------- Core 3.99965 ( 99.9912% of 4) Valence 9.92982 ( 99.2982% of 10) Natural Minimal Basis 13.92946 ( 99.4962% of 14) Natural Rydberg Basis 0.07054 ( 0.5038% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.67)2p( 1.79)3S( 0.02)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.74)2p( 4.73)3S( 0.01)3d( 0.03) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.99082 0.00918 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99965 ( 99.991% of 4) Valence Lewis 9.99117 ( 99.912% of 10) ================== ============================ Total Lewis 13.99082 ( 99.934% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00918 ( 0.066% of 14) ================== ============================ Total non-Lewis 0.00918 ( 0.066% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - O 2 ( 27.97%) 0.5288* C 1 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) 0.0000 0.4683 -0.1695 0.0033 0.0000 0.0000 0.0000 0.0000 0.8613 -0.0861 0.0000 0.0000 0.0000 0.0000 0.0517 ( 72.03%) 0.8487* O 2 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) 0.0000 0.6740 -0.0448 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.7319 0.0182 0.0000 0.0000 0.0000 0.0000 0.0880 2. (2.00000) BD ( 2) C 1 - O 2 ( 23.22%) 0.4819* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 0.0000 ( 76.78%) 0.8762* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) C 1 - O 2 ( 23.22%) 0.4819* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 ( 76.78%) 0.8762* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 4. (1.99982) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99983) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99838) LP ( 1) C 1 s( 77.25%)p 0.29( 22.73%)d 0.00( 0.02%) -0.0001 0.8785 0.0251 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.4754 -0.0357 0.0000 0.0000 0.0000 0.0000 -0.0158 7. (1.99279) LP ( 1) O 2 s( 54.50%)p 0.83( 45.39%)d 0.00( 0.11%) -0.0002 0.7377 0.0296 0.0016 0.0000 0.0000 0.0000 0.0000 0.6737 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0327 8. (0.00737) RY*( 1) C 1 s( 34.22%)p 1.92( 65.78%)d 0.00( 0.00%) 0.0000 0.0929 0.5719 0.0805 0.0000 0.0000 0.0000 0.0000 0.1417 0.7985 0.0000 0.0000 0.0000 0.0000 -0.0017 9. (0.00002) RY*( 2) C 1 s( 63.77%)p 0.57( 36.23%)d 0.00( 0.00%) 10. (0.00001) RY*( 3) C 1 s( 0.92%)p 0.32( 0.30%)d99.99( 98.79%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 99.03%)p 0.00( 0.05%)d 0.01( 0.92%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00173) RY*( 1) O 2 s( 37.60%)p 0.75( 28.31%)d 0.91( 34.08%) 0.0000 0.0336 0.5611 -0.2452 0.0000 0.0000 0.0000 0.0000 -0.0858 -0.5252 0.0000 0.0000 0.0000 0.0000 -0.5838 19. (0.00004) RY*( 2) O 2 s( 65.63%)p 0.44( 28.65%)d 0.09( 5.72%) 20. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) O 2 s( 92.45%)p 0.06( 5.83%)d 0.02( 1.72%) 23. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 25. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 26. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) O 2 s( 4.19%)p 9.13( 38.22%)d13.75( 57.60%) 28. (0.00000) BD*( 1) C 1 - O 2 ( 72.03%) 0.8487* C 1 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) ( 27.97%) -0.5288* O 2 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) 29. (0.00000) BD*( 2) C 1 - O 2 ( 76.78%) 0.8762* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) ( 23.22%) -0.4819* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 30. (0.00000) BD*( 3) C 1 - O 2 ( 76.78%) 0.8762* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) ( 23.22%) -0.4819* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 8. RY*( 1) C 1 0.78 1.93 0.035 4. CR ( 1) C 1 / 18. RY*( 1) O 2 1.16 12.01 0.105 5. CR ( 1) O 2 / 8. RY*( 1) C 1 3.96 19.71 0.250 6. LP ( 1) C 1 / 18. RY*( 1) O 2 2.92 2.33 0.074 7. LP ( 1) O 2 / 8. RY*( 1) C 1 8.73 1.49 0.102 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO) 1. BD ( 1) C 1 - O 2 2.00000 -1.21547 8(g) 2. BD ( 2) C 1 - O 2 2.00000 -0.46743 3. BD ( 3) C 1 - O 2 2.00000 -0.46743 4. CR ( 1) C 1 1.99982 -10.16991 18(v) 5. CR ( 1) O 2 1.99983 -18.99871 8(v) 6. LP ( 1) C 1 1.99838 -0.49151 18(v) 7. LP ( 1) O 2 1.99279 -0.77436 8(v) 8. RY*( 1) C 1 0.00737 0.71293 9. RY*( 2) C 1 0.00002 0.73107 10. RY*( 3) C 1 0.00001 2.52717 11. RY*( 4) C 1 0.00000 0.50786 12. RY*( 5) C 1 0.00000 3.54897 13. RY*( 6) C 1 0.00000 1.72088 14. RY*( 7) C 1 0.00000 2.31071 15. RY*( 8) C 1 0.00000 2.31071 16. RY*( 9) C 1 0.00000 1.72088 17. RY*( 10) C 1 0.00000 0.50786 18. RY*( 1) O 2 0.00173 1.84156 19. RY*( 2) O 2 0.00004 2.00217 20. RY*( 3) O 2 0.00000 0.91074 21. RY*( 4) O 2 0.00000 0.91074 22. RY*( 5) O 2 0.00000 1.95333 23. RY*( 6) O 2 0.00000 1.70072 24. RY*( 7) O 2 0.00000 1.78881 25. RY*( 8) O 2 0.00000 1.78881 26. RY*( 9) O 2 0.00000 1.70072 27. RY*( 10) O 2 0.00001 2.56864 28. BD*( 1) C 1 - O 2 0.00000 0.77958 29. BD*( 2) C 1 - O 2 0.00000 0.02765 30. BD*( 3) C 1 - O 2 0.00000 0.02765 ------------------------------- Total Lewis 13.99082 ( 99.9344%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00918 ( 0.0656%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-044|FOpt|RB3LYP|6-31G(d,p)|C1O1|YW14815 |12-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine pop=(full,nbo)||Optimisation of CO||0,1|C,-5.132380136 ,1.2838029892,-0.5427039656|O,-4.004283434,1.2508948708,-0.3970828344| |Version=EM64W-G09RevD.01|State=1-SG|HF=-113.3094531|RMSD=6.751e-009|R MSF=6.903e-006|Dipole=0.0233612,-0.0006815,0.0030156|Quadrupole=-0.998 7263,0.5113118,0.4874145,0.0440874,-0.1950903,0.0056911|PG=C*V [C*(C1O 1)]||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 16:59:15 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw14815\Desktop\1styearlab\Yanda_CO_OPTF_POP.chk" ------------------ Optimisation of CO ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.132380136,1.2838029892,-0.5427039656 O,0,-4.004283434,1.2508948708,-0.3970828344 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.132380 1.283803 -0.542704 2 8 0 -4.004283 1.250895 -0.397083 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.650247 2 8 0 0.000000 0.000000 0.487685 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9246126 56.9246126 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 22.3216258740 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw14815\Desktop\1styearlab\Yanda_CO_OPTF_POP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -113.309453139 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970380. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.79D-15 1.11D-08 XBig12= 1.13D+01 2.15D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.79D-15 1.11D-08 XBig12= 6.13D+00 1.24D+00. 6 vectors produced by pass 2 Test12= 1.79D-15 1.11D-08 XBig12= 3.73D-02 6.19D-02. 6 vectors produced by pass 3 Test12= 1.79D-15 1.11D-08 XBig12= 6.71D-04 1.71D-02. 6 vectors produced by pass 4 Test12= 1.79D-15 1.11D-08 XBig12= 1.16D-06 4.80D-04. 6 vectors produced by pass 5 Test12= 1.79D-15 1.11D-08 XBig12= 1.67D-09 1.34D-05. 1 vectors produced by pass 6 Test12= 1.79D-15 1.11D-08 XBig12= 2.47D-12 8.11D-07. 1 vectors produced by pass 7 Test12= 1.79D-15 1.11D-08 XBig12= 1.44D-15 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -- -0.02177 -0.02177 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 2.39580 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 C 1S 0.00005 0.99281 -0.11557 0.13532 0.00000 2 2S 0.00030 0.04861 0.22354 -0.30072 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.31546 5 2PZ -0.00042 0.00411 0.21701 -0.11008 0.00000 6 3S -0.00358 -0.00218 0.04930 -0.22834 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.12737 9 3PZ -0.00220 0.00091 -0.01533 0.01402 0.00000 10 4XX 0.00008 -0.01024 -0.02263 0.01276 0.00000 11 4YY 0.00008 -0.01024 -0.02263 0.01276 0.00000 12 4ZZ -0.00105 -0.00795 0.03014 0.00662 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.03942 16 2 O 1S 0.99277 -0.00039 -0.20165 -0.11653 0.00000 17 2S 0.02595 0.00034 0.44557 0.26109 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.56457 20 2PZ -0.00130 0.00030 -0.17831 0.48998 0.00000 21 3S 0.01347 -0.00427 0.35914 0.44945 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.33951 24 3PZ -0.00165 0.00360 -0.04039 0.23141 0.00000 25 4XX -0.00812 0.00035 -0.00603 0.00224 0.00000 26 4YY -0.00812 0.00035 -0.00603 0.00224 0.00000 27 4ZZ -0.00732 -0.00104 0.01132 -0.03606 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03369 6 7 8 9 10 O O V V V Eigenvalues -- -0.46743 -0.37145 -0.02177 -0.02177 0.26241 1 1 C 1S 0.00000 -0.14607 0.00000 0.00000 0.03369 2 2S 0.00000 0.27415 0.00000 0.00000 0.07764 3 2PX 0.31546 0.00000 0.55243 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.55243 0.00000 5 2PZ 0.00000 -0.44417 0.00000 0.00000 -0.16170 6 3S 0.00000 0.61931 0.00000 0.00000 -2.06871 7 3PX 0.12737 0.00000 0.60169 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.60169 0.00000 9 3PZ 0.00000 -0.13934 0.00000 0.00000 -1.92677 10 4XX 0.00000 0.00549 0.00000 0.00000 0.00227 11 4YY 0.00000 0.00549 0.00000 0.00000 0.00227 12 4ZZ 0.00000 -0.04443 0.00000 0.00000 0.00715 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.03942 0.00000 -0.01025 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01025 0.00000 16 2 O 1S 0.00000 0.01099 0.00000 0.00000 -0.10928 17 2S 0.00000 -0.03932 0.00000 0.00000 0.14451 18 2PX 0.56457 0.00000 -0.40923 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.40923 0.00000 20 2PZ 0.00000 0.28353 0.00000 0.00000 -0.11461 21 3S 0.00000 -0.00318 0.00000 0.00000 2.27737 22 3PX 0.33951 0.00000 -0.43447 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.43447 0.00000 24 3PZ 0.00000 0.14869 0.00000 0.00000 -0.87853 25 4XX 0.00000 0.00066 0.00000 0.00000 -0.06157 26 4YY 0.00000 0.00066 0.00000 0.00000 -0.06157 27 4ZZ 0.00000 -0.00605 0.00000 0.00000 0.02030 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.03369 0.00000 -0.01019 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01019 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.51174 0.51174 0.57521 0.74923 0.79954 1 1 C 1S 0.00000 0.00000 0.05204 -0.04715 0.07189 2 2S 0.00000 0.00000 -1.09143 1.00004 0.34640 3 2PX -0.99807 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.99807 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.65481 0.89300 -0.16382 6 3S 0.00000 0.00000 1.55222 -0.43492 -0.02475 7 3PX 1.15230 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.15230 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.47715 -0.48010 0.12587 10 4XX 0.00000 0.00000 -0.09599 0.09157 -0.07828 11 4YY 0.00000 0.00000 -0.09599 0.09157 -0.07828 12 4ZZ 0.00000 0.00000 -0.06294 -0.07338 0.29534 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02785 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.02785 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00994 0.05857 -0.02251 17 2S 0.00000 0.00000 -0.13243 -0.29082 -0.42312 18 2PX -0.07242 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.07242 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.12351 0.22377 -0.77968 21 3S 0.00000 0.00000 -0.08492 0.07799 0.64612 22 3PX -0.06047 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.06047 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.33979 0.75946 1.07137 25 4XX 0.00000 0.00000 -0.02699 -0.12486 -0.14723 26 4YY 0.00000 0.00000 -0.02699 -0.12486 -0.14723 27 4ZZ 0.00000 0.00000 -0.06632 0.16298 -0.33604 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.08263 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.08263 0.00000 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 C 1S 0.00000 0.00000 -0.04689 0.00000 0.00000 2 2S 0.00000 0.00000 -0.11639 0.00000 0.00000 3 2PX 0.00000 0.11302 0.00000 0.00000 0.00000 4 2PY 0.11302 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14405 0.00000 0.00000 6 3S 0.00000 0.00000 -3.08712 0.00000 0.00000 7 3PX 0.00000 -0.59890 0.00000 0.00000 0.00000 8 3PY -0.59890 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.95230 0.00000 0.00000 10 4XX 0.00000 0.00000 0.11167 0.00000 0.60646 11 4YY 0.00000 0.00000 0.11167 0.00000 -0.60646 12 4ZZ 0.00000 0.00000 -0.19353 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.70028 0.00000 14 4XZ 0.00000 -0.06036 0.00000 0.00000 0.00000 15 4YZ -0.06036 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.09551 0.00000 0.00000 17 2S 0.00000 0.00000 -1.80708 0.00000 0.00000 18 2PX 0.00000 -0.92528 0.00000 0.00000 0.00000 19 2PY -0.92528 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24811 0.00000 0.00000 21 3S 0.00000 0.00000 5.71720 0.00000 0.00000 22 3PX 0.00000 1.31437 0.00000 0.00000 0.00000 23 3PY 1.31437 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.83586 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.35779 0.00000 0.53016 26 4YY 0.00000 0.00000 -0.35779 0.00000 -0.53016 27 4ZZ 0.00000 0.00000 -0.57313 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.61217 0.00000 29 4XZ 0.00000 0.02663 0.00000 0.00000 0.00000 30 4YZ 0.02663 0.00000 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 2.39580 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.11486 2 2S 0.00000 0.00000 0.00000 0.00000 0.07168 3 2PX 0.00000 -0.27686 0.00000 0.00000 0.00000 4 2PY -0.27686 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.13354 6 3S 0.00000 0.00000 0.00000 0.00000 0.14986 7 3PX 0.00000 0.13520 0.00000 0.00000 0.00000 8 3PY 0.13520 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21986 10 4XX 0.00000 0.00000 0.00000 -0.63343 -0.71058 11 4YY 0.00000 0.00000 0.00000 0.63343 -0.71058 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.98641 13 4XY 0.00000 0.00000 -0.73142 0.00000 0.00000 14 4XZ 0.00000 0.62785 0.00000 0.00000 0.00000 15 4YZ 0.62785 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02517 17 2S 0.00000 0.00000 0.00000 0.00000 -0.75008 18 2PX 0.00000 -0.18012 0.00000 0.00000 0.00000 19 2PY -0.18012 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70901 21 3S 0.00000 0.00000 0.00000 0.00000 0.59046 22 3PX 0.00000 -0.05716 0.00000 0.00000 0.00000 23 3PY -0.05716 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.50967 25 4XX 0.00000 0.00000 0.00000 0.69854 -0.27887 26 4YY 0.00000 0.00000 0.00000 -0.69854 -0.27887 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.05779 28 4XY 0.00000 0.00000 0.80661 0.00000 0.00000 29 4XZ 0.00000 -0.57753 0.00000 0.00000 0.00000 30 4YZ -0.57753 0.00000 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 C 1S 0.00000 0.00000 -0.12031 -0.02168 -0.45279 2 2S 0.00000 0.00000 -1.69698 -0.13850 3.01643 3 2PX 0.34938 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.34938 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.55300 0.05325 -0.38322 6 3S 0.00000 0.00000 -1.41203 -2.07153 0.46829 7 3PX 0.31119 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.31119 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.78284 -1.22548 -0.15064 10 4XX 0.00000 0.00000 0.31457 0.03802 -1.65962 11 4YY 0.00000 0.00000 0.31457 0.03802 -1.65962 12 4ZZ 0.00000 0.00000 -0.76319 0.08275 -2.12687 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.06916 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.06916 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.03550 -0.53079 0.00329 17 2S 0.00000 0.00000 -0.52965 -0.20875 0.18552 18 2PX -0.06712 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.06712 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.49232 0.25513 -0.32537 21 3S 0.00000 0.00000 3.02345 5.82713 0.32584 22 3PX -0.54562 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.54562 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.88215 -1.19749 -0.37218 25 4XX 0.00000 0.00000 -0.66261 -1.82490 -0.02984 26 4YY 0.00000 0.00000 -0.66261 -1.82490 -0.02984 27 4ZZ 0.00000 0.00000 1.62792 -1.55566 0.23990 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.09015 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.09015 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.07734 2 2S -0.11662 0.43584 3 2PX 0.00000 0.00000 0.19903 4 2PY 0.00000 0.00000 0.00000 0.19903 5 2PZ 0.05797 -0.07990 0.00000 0.00000 0.51303 6 3S -0.25845 0.49872 0.00000 0.00000 -0.47850 7 3PX 0.00000 0.00000 0.08036 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08036 0.00000 9 3PZ 0.04985 -0.09160 0.00000 0.00000 0.11405 10 4XX -0.01326 -0.01577 0.00000 0.00000 -0.01760 11 4YY -0.01326 -0.01577 0.00000 0.00000 -0.01760 12 4ZZ -0.00799 -0.01564 0.00000 0.00000 0.05103 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02487 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02487 0.00000 16 2 O 1S 0.01120 -0.01350 0.00000 0.00000 -0.07247 17 2S -0.02015 0.02066 0.00000 0.00000 0.17082 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 0.09158 -0.21892 0.00000 0.00000 -0.43713 21 3S 0.03109 -0.11191 0.00000 0.00000 0.05970 22 3PX 0.00000 0.00000 0.21420 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21420 0.00000 24 3PZ 0.03567 -0.07536 0.00000 0.00000 -0.20054 25 4XX 0.00250 -0.00365 0.00000 0.00000 -0.00369 26 4YY 0.00250 -0.00365 0.00000 0.00000 -0.00369 27 4ZZ -0.01268 0.02332 0.00000 0.00000 0.01822 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02125 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02125 0.00000 6 7 8 9 10 6 3S 0.87628 7 3PX 0.00000 0.03245 8 3PY 0.00000 0.00000 0.03245 9 3PZ -0.18049 0.00000 0.00000 0.03970 10 4XX -0.00121 0.00000 0.00000 -0.00050 0.00162 11 4YY -0.00121 0.00000 0.00000 -0.00050 0.00162 12 4ZZ -0.05504 0.00000 0.00000 0.01163 -0.00152 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01004 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01004 0.00000 0.00000 16 2 O 1S 0.03983 0.00000 0.00000 -0.00451 0.00645 17 2S -0.12420 0.00000 0.00000 0.00450 -0.01393 18 2PX 0.00000 0.14382 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.14382 0.00000 0.00000 20 2PZ 0.10985 0.00000 0.00000 -0.05980 0.02368 21 3S -0.17387 0.00000 0.00000 0.00241 -0.00473 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 0.07451 0.00000 0.00000 -0.03370 0.00929 25 4XX -0.00074 0.00000 0.00000 0.00010 0.00033 26 4YY -0.00074 0.00000 0.00000 0.00010 0.00033 27 4ZZ 0.01015 0.00000 0.00000 0.00036 -0.00148 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00858 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00858 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00162 12 4ZZ -0.00152 0.00598 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00311 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 16 2 O 1S 0.00645 -0.01676 0.00000 0.00000 0.00000 17 2S -0.01393 0.03375 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.04451 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.04451 20 2PZ 0.02368 -0.02946 0.00000 0.00000 0.00000 21 3S -0.00473 0.02792 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.02676 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.02676 24 3PZ 0.00929 -0.01264 0.00000 0.00000 0.00000 25 4XX 0.00033 -0.00038 0.00000 0.00000 0.00000 26 4YY 0.00033 -0.00038 0.00000 0.00000 0.00000 27 4ZZ -0.00148 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 O 1S 2.07991 17 2S -0.18988 0.53784 18 2PX 0.00000 0.00000 0.63747 19 2PY 0.00000 0.00000 0.00000 0.63747 20 2PZ -0.03863 0.07460 0.00000 0.00000 0.70452 21 3S -0.22290 0.55568 0.00000 0.00000 0.31053 22 3PX 0.00000 0.00000 0.38335 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.38335 0.00000 24 3PZ -0.03766 0.07307 0.00000 0.00000 0.32550 25 4XX -0.01420 -0.00468 0.00000 0.00000 0.00474 26 4YY -0.01420 -0.00468 0.00000 0.00000 0.00474 27 4ZZ -0.01083 -0.00865 0.00000 0.00000 -0.04278 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.03804 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.03804 0.00000 21 22 23 24 25 21 3S 0.66240 22 3PX 0.00000 0.23053 23 3PY 0.00000 0.00000 0.23053 24 3PZ 0.17799 0.00000 0.00000 0.15461 25 4XX -0.00255 0.00000 0.00000 0.00175 0.00022 26 4YY -0.00255 0.00000 0.00000 0.00175 0.00022 27 4ZZ -0.02444 0.00000 0.00000 -0.01939 -0.00019 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02288 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.02288 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00022 27 4ZZ -0.00019 0.00304 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00227 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07734 2 2S -0.02555 0.43584 3 2PX 0.00000 0.00000 0.19903 4 2PY 0.00000 0.00000 0.00000 0.19903 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.51303 6 3S -0.04762 0.40510 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04579 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04579 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06498 10 4XX -0.00105 -0.01120 0.00000 0.00000 0.00000 11 4YY -0.00105 -0.01120 0.00000 0.00000 0.00000 12 4ZZ -0.00063 -0.01111 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.00039 0.00000 0.00000 -0.00413 17 2S -0.00027 0.00438 0.00000 0.00000 0.05531 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 -0.00281 0.05186 0.00000 0.00000 0.13315 21 3S 0.00243 -0.04663 0.00000 0.00000 0.02118 22 3PX 0.00000 0.00000 0.06800 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06800 0.00000 24 3PZ -0.00588 0.04551 0.00000 0.00000 0.04675 25 4XX 0.00001 -0.00061 0.00000 0.00000 -0.00082 26 4YY 0.00001 -0.00061 0.00000 0.00000 -0.00082 27 4ZZ -0.00169 0.01069 0.00000 0.00000 0.00847 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00639 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00639 0.00000 6 7 8 9 10 6 3S 0.87628 7 3PX 0.00000 0.03245 8 3PY 0.00000 0.00000 0.03245 9 3PZ 0.00000 0.00000 0.00000 0.03970 10 4XX -0.00076 0.00000 0.00000 0.00000 0.00162 11 4YY -0.00076 0.00000 0.00000 0.00000 0.00054 12 4ZZ -0.03467 0.00000 0.00000 0.00000 -0.00051 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00222 0.00000 0.00000 -0.00044 0.00001 17 2S -0.03917 0.00000 0.00000 0.00213 -0.00099 18 2PX 0.00000 0.02457 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.02457 0.00000 0.00000 20 2PZ -0.01657 0.00000 0.00000 0.00362 -0.00218 21 3S -0.10324 0.00000 0.00000 0.00156 -0.00130 22 3PX 0.00000 0.04997 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04997 0.00000 0.00000 24 3PZ -0.03802 0.00000 0.00000 -0.00077 -0.00427 25 4XX -0.00025 0.00000 0.00000 0.00005 0.00005 26 4YY -0.00025 0.00000 0.00000 0.00005 0.00002 27 4ZZ 0.00427 0.00000 0.00000 0.00015 -0.00036 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00151 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00151 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00162 12 4ZZ -0.00051 0.00598 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00311 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 16 2 O 1S 0.00001 -0.00142 0.00000 0.00000 0.00000 17 2S -0.00099 0.01396 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00990 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00990 20 2PZ -0.00218 0.01172 0.00000 0.00000 0.00000 21 3S -0.00130 0.01251 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00718 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00718 24 3PZ -0.00427 0.00554 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00009 0.00000 0.00000 0.00000 26 4YY 0.00005 -0.00009 0.00000 0.00000 0.00000 27 4ZZ -0.00036 0.00038 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00113 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 16 17 18 19 20 16 2 O 1S 2.07991 17 2S -0.04437 0.53784 18 2PX 0.00000 0.00000 0.63747 19 2PY 0.00000 0.00000 0.00000 0.63747 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70452 21 3S -0.03729 0.42434 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.19226 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.19226 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.16324 25 4XX -0.00048 -0.00256 0.00000 0.00000 0.00000 26 4YY -0.00048 -0.00256 0.00000 0.00000 0.00000 27 4ZZ -0.00036 -0.00473 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.66240 22 3PX 0.00000 0.23053 23 3PY 0.00000 0.00000 0.23053 24 3PZ 0.00000 0.00000 0.00000 0.15461 25 4XX -0.00178 0.00000 0.00000 0.00000 0.00022 26 4YY -0.00178 0.00000 0.00000 0.00000 0.00007 27 4ZZ -0.01708 0.00000 0.00000 0.00000 -0.00006 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00022 27 4ZZ -0.00006 0.00304 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00227 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Gross orbital populations: 1 1 1 C 1S 1.99324 2 2S 0.84607 3 2PX 0.36009 4 2PY 0.36009 5 2PZ 0.83710 6 3S 1.00654 7 3PX 0.15428 8 3PY 0.15428 9 3PZ 0.11102 10 4XX -0.02039 11 4YY -0.02039 12 4ZZ 0.00105 13 4XY 0.00000 14 4XZ 0.02132 15 4YZ 0.02132 16 2 O 1S 1.99279 17 2S 0.94232 18 2PX 0.90507 19 2PY 0.90507 20 2PZ 1.04436 21 3S 0.91401 22 3PX 0.54795 23 3PY 0.54795 24 3PZ 0.36245 25 4XX -0.00623 26 4YY -0.00623 27 4ZZ 0.00228 28 4XY 0.00000 29 4XZ 0.01130 30 4YZ 0.01130 Condensed to atoms (all electrons): 1 2 1 C 5.251715 0.573913 2 O 0.573913 7.600460 Mulliken charges: 1 1 C 0.174372 2 O -0.174372 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174372 2 O -0.174372 APT charges: 1 1 C 0.223143 2 O -0.223143 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.223143 2 O -0.223143 Electronic spatial extent (au): = 39.4002 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= -34.3620 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= 2.232162587400D+01 E-N=-3.103257951061D+02 KE= 1.123290581430D+02 Symmetry A1 KE= 1.042143981101D+02 Symmetry A2 KE= 1.119268778933D-32 Symmetry B1 KE= 4.057330016441D+00 Symmetry B2 KE= 4.057330016441D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.258055 29.028256 2 O -10.304332 15.884164 3 O -1.157902 2.883871 4 O -0.570043 2.660397 5 O -0.467427 2.028665 6 O -0.467427 2.028665 7 O -0.371451 1.650511 8 V -0.021774 1.825947 9 V -0.021774 1.825947 10 V 0.262410 1.175347 11 V 0.511736 1.937609 12 V 0.511736 1.937609 13 V 0.575209 1.929634 14 V 0.749234 3.121852 15 V 0.799538 3.048667 16 V 0.916332 3.373112 17 V 0.916332 3.373112 18 V 1.371665 2.587742 19 V 1.479062 2.600447 20 V 1.479062 2.600447 21 V 1.540424 2.905057 22 V 1.540424 2.905057 23 V 1.942533 3.074629 24 V 1.942533 3.074629 25 V 2.395800 4.728392 26 V 2.599052 3.880868 27 V 2.599052 3.880868 28 V 2.949654 5.333620 29 V 3.673154 10.337719 30 V 3.900552 9.742035 Total kinetic energy from orbitals= 1.123290581430D+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: Optimisation of CO Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99982 -10.16974 2 C 1 S Val( 2S) 1.66517 -0.45230 3 C 1 S Ryd( 3S) 0.01976 0.77215 4 C 1 S Ryd( 4S) 0.00006 3.77601 5 C 1 px Val( 2p) 0.46235 -0.09533 6 C 1 px Ryd( 3p) 0.00002 0.50622 7 C 1 py Val( 2p) 0.46235 -0.09533 8 C 1 py Ryd( 3p) 0.00002 0.50622 9 C 1 pz Val( 2p) 0.86672 0.08578 10 C 1 pz Ryd( 3p) 0.01141 0.57528 11 C 1 dxy Ryd( 3d) 0.00000 1.72088 12 C 1 dxz Ryd( 3d) 0.00201 2.32038 13 C 1 dyz Ryd( 3d) 0.00201 2.32038 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72088 15 C 1 dz2 Ryd( 3d) 0.00201 2.49428 16 O 2 S Cor( 1S) 1.99983 -18.99797 17 O 2 S Val( 2S) 1.73885 -1.01701 18 O 2 S Ryd( 3S) 0.00518 1.76711 19 O 2 S Ryd( 4S) 0.00014 3.08999 20 O 2 px Val( 2p) 1.52910 -0.35042 21 O 2 px Ryd( 3p) 0.00003 0.91041 22 O 2 py Val( 2p) 1.52910 -0.35042 23 O 2 py Ryd( 3p) 0.00003 0.91041 24 O 2 pz Val( 2p) 1.67617 -0.42222 25 O 2 pz Ryd( 3p) 0.00101 1.07651 26 O 2 dxy Ryd( 3d) 0.00000 1.70072 27 O 2 dxz Ryd( 3d) 0.00648 1.78709 28 O 2 dyz Ryd( 3d) 0.00648 1.78709 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.70072 30 O 2 dz2 Ryd( 3d) 0.01389 2.43757 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.50628 1.99982 3.45660 0.03730 5.49372 O 2 -0.50628 1.99983 6.47322 0.03323 8.50628 ======================================================================= * Total * 0.00000 3.99965 9.92982 0.07054 14.00000 Natural Population -------------------------------------------------------- Core 3.99965 ( 99.9912% of 4) Valence 9.92982 ( 99.2982% of 10) Natural Minimal Basis 13.92946 ( 99.4962% of 14) Natural Rydberg Basis 0.07054 ( 0.5038% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.67)2p( 1.79)3S( 0.02)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.74)2p( 4.73)3S( 0.01)3d( 0.03) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.99082 0.00918 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99965 ( 99.991% of 4) Valence Lewis 9.99117 ( 99.912% of 10) ================== ============================ Total Lewis 13.99082 ( 99.934% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00918 ( 0.066% of 14) ================== ============================ Total non-Lewis 0.00918 ( 0.066% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - O 2 ( 27.97%) 0.5288* C 1 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) 0.0000 0.4683 -0.1695 0.0033 0.0000 0.0000 0.0000 0.0000 0.8613 -0.0861 0.0000 0.0000 0.0000 0.0000 0.0517 ( 72.03%) 0.8487* O 2 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) 0.0000 0.6740 -0.0448 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.7319 0.0182 0.0000 0.0000 0.0000 0.0000 0.0880 2. (2.00000) BD ( 2) C 1 - O 2 ( 23.22%) 0.4819* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 0.0000 ( 76.78%) 0.8762* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) C 1 - O 2 ( 23.22%) 0.4819* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 ( 76.78%) 0.8762* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 4. (1.99982) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99983) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99838) LP ( 1) C 1 s( 77.25%)p 0.29( 22.73%)d 0.00( 0.02%) -0.0001 0.8785 0.0251 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.4754 -0.0357 0.0000 0.0000 0.0000 0.0000 -0.0158 7. (1.99279) LP ( 1) O 2 s( 54.50%)p 0.83( 45.39%)d 0.00( 0.11%) -0.0002 0.7377 0.0296 0.0016 0.0000 0.0000 0.0000 0.0000 0.6737 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0327 8. (0.00737) RY*( 1) C 1 s( 34.22%)p 1.92( 65.78%)d 0.00( 0.00%) 0.0000 0.0929 0.5719 0.0805 0.0000 0.0000 0.0000 0.0000 0.1417 0.7985 0.0000 0.0000 0.0000 0.0000 -0.0017 9. (0.00002) RY*( 2) C 1 s( 63.77%)p 0.57( 36.23%)d 0.00( 0.00%) 10. (0.00001) RY*( 3) C 1 s( 0.92%)p 0.32( 0.30%)d99.99( 98.79%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 99.03%)p 0.00( 0.05%)d 0.01( 0.92%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00173) RY*( 1) O 2 s( 37.60%)p 0.75( 28.31%)d 0.91( 34.08%) 0.0000 0.0336 0.5611 -0.2452 0.0000 0.0000 0.0000 0.0000 -0.0858 -0.5252 0.0000 0.0000 0.0000 0.0000 -0.5838 19. (0.00004) RY*( 2) O 2 s( 65.63%)p 0.44( 28.65%)d 0.09( 5.72%) 20. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) O 2 s( 92.45%)p 0.06( 5.83%)d 0.02( 1.72%) 23. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 25. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 26. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) O 2 s( 4.19%)p 9.13( 38.22%)d13.75( 57.60%) 28. (0.00000) BD*( 1) C 1 - O 2 ( 72.03%) 0.8487* C 1 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) ( 27.97%) -0.5288* O 2 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) 29. (0.00000) BD*( 2) C 1 - O 2 ( 76.78%) 0.8762* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) ( 23.22%) -0.4819* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 30. (0.00000) BD*( 3) C 1 - O 2 ( 76.78%) 0.8762* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) ( 23.22%) -0.4819* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 8. RY*( 1) C 1 0.78 1.93 0.035 4. CR ( 1) C 1 / 18. RY*( 1) O 2 1.16 12.01 0.105 5. CR ( 1) O 2 / 8. RY*( 1) C 1 3.96 19.71 0.250 6. LP ( 1) C 1 / 18. RY*( 1) O 2 2.92 2.33 0.074 7. LP ( 1) O 2 / 8. RY*( 1) C 1 8.73 1.49 0.102 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO) 1. BD ( 1) C 1 - O 2 2.00000 -1.21547 8(g) 2. BD ( 2) C 1 - O 2 2.00000 -0.46743 3. BD ( 3) C 1 - O 2 2.00000 -0.46743 4. CR ( 1) C 1 1.99982 -10.16991 18(v) 5. CR ( 1) O 2 1.99983 -18.99871 8(v) 6. LP ( 1) C 1 1.99838 -0.49151 18(v) 7. LP ( 1) O 2 1.99279 -0.77436 8(v) 8. RY*( 1) C 1 0.00737 0.71293 9. RY*( 2) C 1 0.00002 0.73107 10. RY*( 3) C 1 0.00001 2.52717 11. RY*( 4) C 1 0.00000 0.50786 12. RY*( 5) C 1 0.00000 3.54897 13. RY*( 6) C 1 0.00000 1.72088 14. RY*( 7) C 1 0.00000 2.31071 15. RY*( 8) C 1 0.00000 2.31071 16. RY*( 9) C 1 0.00000 1.72088 17. RY*( 10) C 1 0.00000 0.50786 18. RY*( 1) O 2 0.00173 1.84156 19. RY*( 2) O 2 0.00004 2.00217 20. RY*( 3) O 2 0.00000 0.91074 21. RY*( 4) O 2 0.00000 0.91074 22. RY*( 5) O 2 0.00000 1.95333 23. RY*( 6) O 2 0.00000 1.70072 24. RY*( 7) O 2 0.00000 1.78881 25. RY*( 8) O 2 0.00000 1.78881 26. RY*( 9) O 2 0.00000 1.70072 27. RY*( 10) O 2 0.00001 2.56864 28. BD*( 1) C 1 - O 2 0.00000 0.77958 29. BD*( 2) C 1 - O 2 0.00000 0.02765 30. BD*( 3) C 1 - O 2 0.00000 0.02765 ------------------------------- Total Lewis 13.99082 ( 99.9344%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00918 ( 0.0656%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.0277 -5.0277 -0.0019 -0.0013 -0.0012 2209.0753 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.3747637 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 -- 2209.0753 Red. masses -- 13.4388 Frc consts -- 38.6394 IR Inten -- 67.9588 Atom AN X Y Z 1 6 0.00 0.00 0.80 2 8 0.00 0.00 -0.60 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Molecular mass: 27.99491 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 31.70406 31.70406 X 0.00000 -0.55738 0.83026 Y 0.00000 0.83026 0.55738 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.73195 Rotational constant (GHZ): 56.924613 Zero-point vibrational energy 13213.2 (Joules/Mol) 3.15803 (Kcal/Mol) Vibrational temperatures: 3178.36 (Kelvin) Zero-point correction= 0.005033 (Hartree/Particle) Thermal correction to Energy= 0.007393 Thermal correction to Enthalpy= 0.008338 Thermal correction to Gibbs Free Energy= -0.014106 Sum of electronic and zero-point Energies= -113.304420 Sum of electronic and thermal Energies= -113.302060 Sum of electronic and thermal Enthalpies= -113.301116 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 0.307749D+07 6.488196 14.939624 Total V=0 0.635399D+09 8.803047 20.269764 Vib (Bot) 0.484350D-02 -2.314840 -5.330117 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 0.109135D+03 2.037963 4.692582 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011905 0.000000347 -0.000001537 2 8 0.000011905 -0.000000347 0.000001537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011905 RMS 0.000006933 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012009 RMS 0.000012009 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 1.26618 ITU= 0 Eigenvalues --- 1.26618 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15038 0.00001 0.00000 0.00001 0.00001 2.15039 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-5.695045D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-044|Freq|RB3LYP|6-31G(d,p)|C1O1|YW14815 |12-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq||Optimisation of CO||0,1|C,-5.132380136,1.2838029892, -0.5427039656|O,-4.004283434,1.2508948708,-0.3970828344||Version=EM64W -G09RevD.01|State=1-SG|HF=-113.3094531|RMSD=3.536e-009|RMSF=6.933e-006 |ZeroPoint=0.0050326|Thermal=0.0073933|Dipole=0.0233608,-0.0006815,0.0 030155|DipoleDeriv=0.6792477,-0.0201341,0.0890951,-0.0201341,-0.010366 4,-0.002599,0.0890951,-0.002599,0.0005472,-0.6792477,0.0201341,-0.0890 951,0.0201341,0.0103664,0.002599,-0.0890951,0.002599,-0.0005472|Polar= 12.5270105,-0.1326222,7.9845632,0.5868643,-0.0171196,8.0564502|PG=C*V [C*(C1O1)]|NImag=0||1.24438869,-0.03630071,0.00105238,0.16063361,-0.00 468590,0.02072894,-1.24438869,0.03630071,-0.16063361,1.24438869,0.0363 0071,-0.00105238,0.00468590,-0.03630071,0.00105238,-0.16063361,0.00468 590,-0.02072894,0.16063361,-0.00468590,0.02072894||0.00001191,-0.00000 035,0.00000154,-0.00001191,0.00000035,-0.00000154|||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 16:59:43 2019.