Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13968. 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 06-Mar-2019 ****************************************** %chk=H:\1st year lab comp\01543506co2molecule.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; ----------- co2molecule ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. O 0. 0. 1.3 O 0. 0. -1.3 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! ! R2 R(1,3) 1.3 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.300000 3 8 0 0.000000 0.000000 -1.300000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.300000 0.000000 3 O 1.300000 2.600000 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.300000 3 8 0 0.000000 0.000000 -1.300000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.3479971 9.3479971 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 52.1036020766 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 5.21D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 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 (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1434024. 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) = -188.529099948 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0134 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.26046 -19.26044 -10.42718 -1.10261 -1.06437 Alpha occ. eigenvalues -- -0.58481 -0.51014 -0.47274 -0.47274 -0.36514 Alpha occ. eigenvalues -- -0.36514 Alpha virt. eigenvalues -- -0.04818 -0.04818 0.00438 0.37486 0.48681 Alpha virt. eigenvalues -- 0.48681 0.52284 0.55680 0.79516 0.86248 Alpha virt. eigenvalues -- 0.86248 0.91651 1.00941 1.00941 1.31349 Alpha virt. eigenvalues -- 1.33187 1.33187 1.44522 1.44522 1.73696 Alpha virt. eigenvalues -- 1.73696 1.80280 1.92709 1.92709 1.96230 Alpha virt. eigenvalues -- 1.96230 2.29969 2.72041 2.72041 2.75286 Alpha virt. eigenvalues -- 2.94576 3.59110 4.22180 4.31162 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGG)--O (SGU)--O Eigenvalues -- -19.26046 -19.26044 -10.42718 -1.10261 -1.06437 1 1 C 1S 0.00000 -0.00003 0.99299 -0.13284 0.00000 2 2S 0.00000 0.00083 0.04623 0.27418 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 0.00033 0.00000 0.00000 0.00000 0.27188 6 3S 0.00000 -0.00311 -0.00325 0.06987 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 -0.00584 0.00000 0.00000 0.00000 -0.05456 10 4XX 0.00000 -0.00008 -0.00955 -0.02345 0.00000 11 4YY 0.00000 -0.00008 -0.00955 -0.02345 0.00000 12 4ZZ 0.00000 -0.00109 -0.00689 0.03430 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 0.70194 0.70211 -0.00010 -0.13664 -0.15039 17 2S 0.01760 0.01826 0.00011 0.30653 0.33377 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 -0.00062 -0.00087 0.00030 -0.10613 -0.10461 21 3S 0.01196 0.00762 -0.00101 0.27930 0.34836 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 -0.00148 -0.00084 0.00175 -0.04823 -0.04594 25 4XX -0.00590 -0.00547 0.00022 -0.00604 -0.00732 26 4YY -0.00590 -0.00547 0.00022 -0.00604 -0.00732 27 4ZZ -0.00586 -0.00494 -0.00101 0.00937 0.00661 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 31 3 O 1S -0.70194 0.70211 -0.00010 -0.13664 0.15039 32 2S -0.01760 0.01826 0.00011 0.30653 -0.33377 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ -0.00062 0.00087 -0.00030 0.10613 -0.10461 36 3S -0.01196 0.00762 -0.00101 0.27930 -0.34836 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ -0.00148 0.00084 -0.00175 0.04823 -0.04594 40 4XX 0.00590 -0.00547 0.00022 -0.00604 0.00732 41 4YY 0.00590 -0.00547 0.00022 -0.00604 0.00732 42 4ZZ 0.00586 -0.00494 -0.00101 0.00937 -0.00661 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (SGU)--O (PIU)--O (PIU)--O (PIG)--O Eigenvalues -- -0.58481 -0.51014 -0.47274 -0.47274 -0.36514 1 1 C 1S -0.14821 0.00000 0.00000 0.00000 0.00000 2 2S 0.36267 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.38543 0.00000 4 2PY 0.00000 0.00000 0.38543 0.00000 0.00000 5 2PZ 0.00000 -0.37322 0.00000 0.00000 0.00000 6 3S 0.27642 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.18509 0.00000 8 3PY 0.00000 0.00000 0.18509 0.00000 0.00000 9 3PZ 0.00000 -0.01671 0.00000 0.00000 0.00000 10 4XX -0.01322 0.00000 0.00000 0.00000 0.00000 11 4YY -0.01322 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.01033 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 0.04891 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.09463 -0.06644 0.00000 0.00000 0.00000 17 2S -0.21336 0.14513 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.35706 0.47258 19 2PY 0.00000 0.00000 0.35706 0.00000 0.00000 20 2PZ -0.29556 0.38886 0.00000 0.00000 0.00000 21 3S -0.33955 0.25297 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.20816 0.33063 23 3PY 0.00000 0.00000 0.20816 0.00000 0.00000 24 3PZ -0.14622 0.19854 0.00000 0.00000 0.00000 25 4XX -0.00021 0.00081 0.00000 0.00000 0.00000 26 4YY -0.00021 0.00081 0.00000 0.00000 0.00000 27 4ZZ 0.02633 -0.02252 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 -0.02526 -0.02090 30 4YZ 0.00000 0.00000 -0.02526 0.00000 0.00000 31 3 O 1S 0.09463 0.06644 0.00000 0.00000 0.00000 32 2S -0.21336 -0.14513 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.35706 -0.47258 34 2PY 0.00000 0.00000 0.35706 0.00000 0.00000 35 2PZ 0.29556 0.38886 0.00000 0.00000 0.00000 36 3S -0.33955 -0.25297 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.20816 -0.33063 38 3PY 0.00000 0.00000 0.20816 0.00000 0.00000 39 3PZ 0.14622 0.19854 0.00000 0.00000 0.00000 40 4XX -0.00021 -0.00081 0.00000 0.00000 0.00000 41 4YY -0.00021 -0.00081 0.00000 0.00000 0.00000 42 4ZZ 0.02633 0.02252 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.02526 -0.02090 45 4YZ 0.00000 0.00000 0.02526 0.00000 0.00000 11 12 13 14 15 (PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.36514 -0.04818 -0.04818 0.00438 0.37486 1 1 C 1S 0.00000 0.00000 0.00000 -0.13837 0.00000 2 2S 0.00000 0.00000 0.00000 0.19123 0.00000 3 2PX 0.00000 0.00000 0.60313 0.00000 0.00000 4 2PY 0.00000 0.60313 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.15634 6 3S 0.00000 0.00000 0.00000 1.51660 0.00000 7 3PX 0.00000 0.00000 0.48972 0.00000 0.00000 8 3PY 0.00000 0.48972 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 3.73685 10 4XX 0.00000 0.00000 0.00000 0.02027 0.00000 11 4YY 0.00000 0.00000 0.00000 0.02027 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.07794 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 0.04891 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.06111 0.10462 17 2S 0.00000 0.00000 0.00000 -0.16304 -0.10873 18 2PX 0.00000 0.00000 -0.35999 0.00000 0.00000 19 2PY 0.47258 -0.35999 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.37929 -0.00941 21 3S 0.00000 0.00000 0.00000 -0.50620 -2.45895 22 3PX 0.00000 0.00000 -0.32467 0.00000 0.00000 23 3PY 0.33063 -0.32467 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.46104 1.00524 25 4XX 0.00000 0.00000 0.00000 0.00549 0.06237 26 4YY 0.00000 0.00000 0.00000 0.00549 0.06237 27 4ZZ 0.00000 0.00000 0.00000 -0.01083 -0.01357 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01187 0.00000 0.00000 30 4YZ -0.02090 -0.01187 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 0.00000 0.06111 -0.10462 32 2S 0.00000 0.00000 0.00000 -0.16304 0.10873 33 2PX 0.00000 0.00000 -0.35999 0.00000 0.00000 34 2PY -0.47258 -0.35999 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.37929 -0.00941 36 3S 0.00000 0.00000 0.00000 -0.50620 2.45895 37 3PX 0.00000 0.00000 -0.32467 0.00000 0.00000 38 3PY -0.33063 -0.32467 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.46104 1.00524 40 4XX 0.00000 0.00000 0.00000 0.00549 -0.06237 41 4YY 0.00000 0.00000 0.00000 0.00549 -0.06237 42 4ZZ 0.00000 0.00000 0.00000 -0.01083 0.01357 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.01187 0.00000 0.00000 45 4YZ -0.02090 0.01187 0.00000 0.00000 0.00000 16 17 18 19 20 (PIU)--V (PIU)--V (SGG)--V (SGU)--V (SGG)--V Eigenvalues -- 0.48681 0.48681 0.52284 0.55680 0.79516 1 1 C 1S 0.00000 0.00000 0.07069 0.00000 0.03472 2 2S 0.00000 0.00000 -1.39209 0.00000 0.64170 3 2PX 0.00000 -0.95899 0.00000 0.00000 0.00000 4 2PY -0.95899 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 1.13751 0.00000 6 3S 0.00000 0.00000 2.06319 0.00000 -0.12181 7 3PX 0.00000 1.28255 0.00000 0.00000 0.00000 8 3PY 1.28255 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.69703 0.00000 10 4XX 0.00000 0.00000 -0.10328 0.00000 -0.02108 11 4YY 0.00000 0.00000 -0.10328 0.00000 -0.02108 12 4ZZ 0.00000 0.00000 0.11788 0.00000 0.33173 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 0.00000 -0.00077 0.03900 0.00845 17 2S 0.00000 0.00000 -0.07343 -0.20964 -0.44070 18 2PX 0.00000 -0.13362 0.00000 0.00000 0.00000 19 2PY -0.13362 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.26728 0.31368 -0.42763 21 3S 0.00000 0.00000 -0.31047 0.23695 0.59175 22 3PX 0.00000 -0.12828 0.00000 0.00000 0.00000 23 3PY -0.12828 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.28864 0.27604 0.84394 25 4XX 0.00000 0.00000 0.01176 -0.06750 -0.15287 26 4YY 0.00000 0.00000 0.01176 -0.06750 -0.15287 27 4ZZ 0.00000 0.00000 -0.17420 0.07993 -0.19897 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.04819 0.00000 0.00000 0.00000 30 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0.00000 0.00000 0.00000 0.00010 42 4ZZ -0.01374 0.00000 0.00000 0.00000 -0.00004 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00031 42 4ZZ -0.00004 0.00278 43 4XY 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00215 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00215 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.75871 3 2PX 0.50116 4 2PY 0.50116 5 2PZ 0.73495 6 3S 0.28294 7 3PX 0.26653 8 3PY 0.26653 9 3PZ -0.09509 10 4XX -0.03103 11 4YY -0.03103 12 4ZZ 0.04129 13 4XY 0.00000 14 4XZ 0.03320 15 4YZ 0.03320 16 2 O 1S 1.99279 17 2S 0.94816 18 2PX 0.97514 19 2PY 0.97514 20 2PZ 0.80204 21 3S 1.03952 22 3PX 0.61604 23 3PY 0.61604 24 3PZ 0.40780 25 4XX -0.01146 26 4YY -0.01146 27 4ZZ 0.00630 28 4XY 0.00000 29 4XZ 0.00838 30 4YZ 0.00838 31 3 O 1S 1.99279 32 2S 0.94816 33 2PX 0.97514 34 2PY 0.97514 35 2PZ 0.80204 36 3S 1.03952 37 3PX 0.61604 38 3PY 0.61604 39 3PZ 0.40780 40 4XX -0.01146 41 4YY -0.01146 42 4ZZ 0.00630 43 4XY 0.00000 44 4XZ 0.00838 45 4YZ 0.00838 Condensed to atoms (all electrons): 1 2 3 1 C 4.341004 0.456706 0.456706 2 O 0.456706 7.939995 -0.023908 3 O 0.456706 -0.023908 7.939995 Mulliken charges: 1 1 C 0.745585 2 O -0.372793 3 O -0.372793 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.745585 2 O -0.372793 3 O -0.372793 Electronic spatial extent (au): = 133.1751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0175 YY= -15.0175 ZZ= -19.2114 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3979 YY= 1.3979 ZZ= -2.7959 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.2099 YYYY= -11.2099 ZZZZ= -119.9808 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.7366 XXZZ= -21.8511 YYZZ= -21.8511 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.210360207655D+01 E-N=-5.465697758185D+02 KE= 1.860441777921D+02 Symmetry AG KE= 1.004601180096D+02 Symmetry B1G KE= 6.266086929377D-34 Symmetry B2G KE= 4.850522617975D+00 Symmetry B3G KE= 4.850522617975D+00 Symmetry AU KE= 1.249072725793D-34 Symmetry B1U KE= 6.869239372966D+01 Symmetry B2U KE= 3.595310408431D+00 Symmetry B3U KE= 3.595310408431D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -19.260456 29.030141 2 (SGG)--O -19.260445 29.037198 3 (SGG)--O -10.427177 15.893828 4 (SGG)--O -1.102605 2.631323 5 (SGU)--O -1.064375 2.797519 6 (SGG)--O -0.584808 2.667710 7 (SGU)--O -0.510136 2.518537 8 (PIU)--O -0.472741 1.797655 9 (PIU)--O -0.472741 1.797655 10 (PIG)--O -0.365140 2.425261 11 (PIG)--O -0.365140 2.425261 12 (PIU)--V -0.048176 2.351492 13 (PIU)--V -0.048176 2.351492 14 (SGG)--V 0.004384 2.675932 15 (SGU)--V 0.374859 1.557130 16 (PIU)--V 0.486812 1.888021 17 (PIU)--V 0.486812 1.888021 18 (SGG)--V 0.522845 2.339795 19 (SGU)--V 0.556796 3.687986 20 (SGG)--V 0.795161 2.365421 21 (PIG)--V 0.862477 3.471102 22 (PIG)--V 0.862477 3.471102 23 (SGU)--V 0.916508 3.427814 24 (PIU)--V 1.009405 3.322306 25 (PIU)--V 1.009405 3.322306 26 (SGG)--V 1.313488 2.376142 27 (PIG)--V 1.331872 2.571470 28 (PIG)--V 1.331872 2.571470 29 (DLTG)--V 1.445220 2.596822 30 (DLTG)--V 1.445220 2.596822 31 (DLTU)--V 1.736957 2.800495 32 (DLTU)--V 1.736957 2.800495 33 (SGU)--V 1.802798 3.101453 34 (DLTG)--V 1.927088 3.065490 35 (DLTG)--V 1.927088 3.065490 36 (PIU)--V 1.962304 3.270472 37 (PIU)--V 1.962304 3.270472 38 (SGG)--V 2.299685 4.571205 39 (PIG)--V 2.720413 4.051720 40 (PIG)--V 2.720413 4.051720 41 (SGU)--V 2.752856 5.126946 42 (SGG)--V 2.945763 5.502841 43 (SGG)--V 3.591096 9.893899 44 (SGG)--V 4.221803 9.800170 45 (SGU)--V 4.311618 11.859052 Total kinetic energy from orbitals= 1.860441777921D+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: co2molecule Storage needed: 6339 in NPA, 8259 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99987 -10.35213 2 C 1 S Val( 2S) 0.82258 -0.33224 3 C 1 S Ryd( 4S) 0.00127 2.17189 4 C 1 S Ryd( 3S) 0.00002 2.05989 5 C 1 px Val( 2p) 0.73273 -0.19099 6 C 1 px Ryd( 3p) 0.00099 0.49035 7 C 1 py Val( 2p) 0.73273 -0.19099 8 C 1 py Ryd( 3p) 0.00099 0.49035 9 C 1 pz Val( 2p) 0.68296 0.02523 10 C 1 pz Ryd( 3p) 0.02455 0.56491 11 C 1 dxy Ryd( 3d) 0.00000 1.60641 12 C 1 dxz Ryd( 3d) 0.00545 2.04269 13 C 1 dyz Ryd( 3d) 0.00545 2.04269 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.60641 15 C 1 dz2 Ryd( 3d) 0.00176 2.79460 16 O 2 S Cor( 1S) 1.99984 -19.05040 17 O 2 S Val( 2S) 1.79582 -0.99763 18 O 2 S Ryd( 3S) 0.00097 1.86957 19 O 2 S Ryd( 4S) 0.00003 3.38580 20 O 2 px Val( 2p) 1.62691 -0.33545 21 O 2 px Ryd( 3p) 0.00071 0.93569 22 O 2 py Val( 2p) 1.62691 -0.33545 23 O 2 py Ryd( 3p) 0.00071 0.93569 24 O 2 pz Val( 2p) 1.43525 -0.36575 25 O 2 pz Ryd( 3p) 0.00038 1.03948 26 O 2 dxy Ryd( 3d) 0.00000 1.75143 27 O 2 dxz Ryd( 3d) 0.00279 1.97235 28 O 2 dyz Ryd( 3d) 0.00279 1.97235 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.75143 30 O 2 dz2 Ryd( 3d) 0.00120 2.75268 31 O 3 S Cor( 1S) 1.99984 -19.05040 32 O 3 S Val( 2S) 1.79582 -0.99763 33 O 3 S Ryd( 3S) 0.00097 1.86957 34 O 3 S Ryd( 4S) 0.00003 3.38580 35 O 3 px Val( 2p) 1.62691 -0.33545 36 O 3 px Ryd( 3p) 0.00071 0.93569 37 O 3 py Val( 2p) 1.62691 -0.33545 38 O 3 py Ryd( 3p) 0.00071 0.93569 39 O 3 pz Val( 2p) 1.43525 -0.36575 40 O 3 pz Ryd( 3p) 0.00038 1.03948 41 O 3 dxy Ryd( 3d) 0.00000 1.75143 42 O 3 dxz Ryd( 3d) 0.00279 1.97235 43 O 3 dyz Ryd( 3d) 0.00279 1.97235 44 O 3 dx2y2 Ryd( 3d) 0.00000 1.75143 45 O 3 dz2 Ryd( 3d) 0.00120 2.75268 WARNING: Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.98865 1.99987 2.97099 0.04049 5.01135 O 2 -0.49432 1.99984 6.48490 0.00959 8.49432 O 3 -0.49432 1.99984 6.48490 0.00959 8.49432 ======================================================================= * Total * 0.00000 5.99954 15.94078 0.05967 22.00000 Natural Population -------------------------------------------------------- Core 5.99954 ( 99.9924% of 6) Valence 15.94078 ( 99.6299% of 16) Natural Minimal Basis 21.94033 ( 99.7288% of 22) Natural Rydberg Basis 0.05967 ( 0.2712% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.82)2p( 2.15)3p( 0.03)3d( 0.01) O 2 [core]2S( 1.80)2p( 4.69)3d( 0.01) O 3 [core]2S( 1.80)2p( 4.69)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 21.18806 0.81194 3 4 0 4 2 2 0.90 2(2) 1.90 21.18806 0.81194 3 4 0 4 2 2 0.90 3(1) 1.80 21.18806 0.81194 3 4 0 4 2 2 0.90 4(2) 1.80 21.18806 0.81194 3 4 0 4 2 2 0.90 5(1) 1.70 21.18806 0.81194 3 4 0 4 2 2 0.90 6(2) 1.70 21.18806 0.81194 3 4 0 4 2 2 0.90 7(1) 1.60 20.44889 1.55111 3 2 0 6 0 2 0.90 8(2) 1.60 20.44889 1.55111 3 2 0 6 0 2 0.90 9(1) 1.50 20.44889 1.55111 3 2 0 6 0 2 0.90 10(2) 1.50 20.44889 1.55111 3 2 0 6 0 2 0.90 11(1) 1.90 21.18806 0.81194 3 4 0 4 2 2 0.90 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99954 ( 99.992% of 6) Valence Lewis 15.18852 ( 94.928% of 16) ================== ============================ Total Lewis 21.18806 ( 96.309% of 22) ----------------------------------------------------- Valence non-Lewis 0.76816 ( 3.492% of 22) Rydberg non-Lewis 0.04378 ( 0.199% of 22) ================== ============================ Total non-Lewis 0.81194 ( 3.691% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99717) BD ( 1) C 1 - O 2 ( 37.09%) 0.6090* C 1 s( 49.91%)p 1.00( 50.00%)d 0.00( 0.09%) 0.0000 -0.7064 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7030 -0.0759 0.0000 0.0000 0.0000 0.0000 -0.0305 ( 62.91%) 0.7932* O 2 s( 24.52%)p 3.08( 75.40%)d 0.00( 0.09%) 0.0000 -0.4945 0.0242 0.0013 0.0000 0.0000 0.0000 0.0000 0.8683 0.0068 0.0000 0.0000 0.0000 0.0000 -0.0298 2. (1.99929) BD ( 2) C 1 - O 2 ( 22.56%) 0.4749* C 1 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0367 0.0000 0.0000 0.0000 0.0000 0.0685 0.0000 0.0000 ( 77.44%) 0.8800* O 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0415 0.0000 0.0000 3. (1.99929) BD ( 3) C 1 - O 2 ( 22.56%) 0.4749* C 1 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0685 0.0000 0.0000 0.0000 ( 77.44%) 0.8800* O 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9991 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0415 0.0000 0.0000 0.0000 4. (1.99717) BD ( 1) C 1 - O 3 ( 37.09%) 0.6090* C 1 s( 49.91%)p 1.00( 50.00%)d 0.00( 0.09%) 0.0000 0.7064 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7030 -0.0759 0.0000 0.0000 0.0000 0.0000 0.0305 ( 62.91%) 0.7932* O 3 s( 24.52%)p 3.08( 75.40%)d 0.00( 0.09%) 0.0000 0.4945 -0.0242 -0.0013 0.0000 0.0000 0.0000 0.0000 0.8683 0.0068 0.0000 0.0000 0.0000 0.0000 0.0298 5. (1.99987) 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 6. (1.99983) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 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 7. (1.99983) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 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 8. (1.96810) LP ( 1) O 2 s( 75.53%)p 0.32( 24.47%)d 0.00( 0.00%) -0.0004 0.8690 0.0090 0.0003 0.0000 0.0000 0.0000 0.0000 0.4946 -0.0050 0.0000 0.0000 0.0000 0.0000 -0.0046 9. (1.96810) LP ( 1) O 3 s( 75.53%)p 0.32( 24.47%)d 0.00( 0.00%) -0.0004 0.8690 0.0090 0.0003 0.0000 0.0000 0.0000 0.0000 -0.4946 0.0050 0.0000 0.0000 0.0000 0.0000 -0.0046 10. (1.62971) LP ( 2) O 3 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0414 0.0000 0.0000 0.0000 11. (1.62971) LP ( 3) O 3 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0414 0.0000 0.0000 12. (0.02064) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1073 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.00887) RY*( 2) C 1 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 -0.0685 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 0.0000 0.0000 0.0000 14. (0.00887) RY*( 3) C 1 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0685 0.0025 0.0000 0.0000 0.0000 0.0000 0.9977 0.0000 0.0000 15. (0.00170) RY*( 4) C 1 s( 76.13%)p 0.00( 0.00%)d 0.31( 23.87%) 0.0000 0.0251 0.8722 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4885 16. (0.00002) RY*( 5) C 1 s( 80.94%)p 0.00( 0.00%)d 0.24( 19.06%) 17. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(10) C 1 s( 43.12%)p 0.00( 0.00%)d 1.32( 56.88%) 22. (0.00075) RY*( 1) O 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.0043 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0173 0.0000 0.0000 0.0000 23. (0.00075) RY*( 2) O 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 0.9998 0.0000 0.0000 0.0000 0.0000 -0.0173 0.0000 0.0000 24. (0.00029) RY*( 3) O 2 s( 9.01%)p 9.43( 85.00%)d 0.66( 5.99%) 0.0000 0.0055 0.2562 -0.1562 0.0000 0.0000 0.0000 0.0000 -0.0026 0.9220 0.0000 0.0000 0.0000 0.0000 0.2447 25. (0.00008) RY*( 4) O 2 s( 54.52%)p 0.01( 0.46%)d 0.83( 45.02%) 26. (0.00002) RY*( 5) O 2 s( 43.84%)p 0.27( 11.97%)d 1.01( 44.20%) 27. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 29. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 30. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) O 2 s( 92.59%)p 0.03( 2.71%)d 0.05( 4.70%) 32. (0.00071) RY*( 1) O 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0175 0.0000 0.0000 0.0000 33. (0.00071) RY*( 2) O 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.9998 0.0000 0.0000 0.0000 0.0000 0.0175 0.0000 0.0000 34. (0.00029) RY*( 3) O 3 s( 9.01%)p 9.43( 85.00%)d 0.66( 5.99%) 0.0000 0.0055 0.2562 -0.1562 0.0000 0.0000 0.0000 0.0000 0.0026 -0.9220 0.0000 0.0000 0.0000 0.0000 0.2447 35. (0.00008) RY*( 4) O 3 s( 54.52%)p 0.01( 0.46%)d 0.83( 45.02%) 36. (0.00002) RY*( 5) O 3 s( 43.84%)p 0.27( 11.97%)d 1.01( 44.20%) 37. (0.00000) RY*( 6) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 39. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 40. (0.00000) RY*( 9) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(10) O 3 s( 92.59%)p 0.03( 2.71%)d 0.05( 4.70%) 42. (0.02340) BD*( 1) C 1 - O 2 ( 62.91%) 0.7932* C 1 s( 49.91%)p 1.00( 50.00%)d 0.00( 0.09%) 0.0000 -0.7064 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7030 -0.0759 0.0000 0.0000 0.0000 0.0000 -0.0305 ( 37.09%) -0.6090* O 2 s( 24.52%)p 3.08( 75.40%)d 0.00( 0.09%) 0.0000 -0.4945 0.0242 0.0013 0.0000 0.0000 0.0000 0.0000 0.8683 0.0068 0.0000 0.0000 0.0000 0.0000 -0.0298 43. (0.36068) BD*( 2) C 1 - O 2 ( 77.44%) 0.8800* C 1 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0367 0.0000 0.0000 0.0000 0.0000 0.0685 0.0000 0.0000 ( 22.56%) -0.4749* O 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0415 0.0000 0.0000 44. (0.36068) BD*( 3) C 1 - O 2 ( 77.44%) 0.8800* C 1 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0685 0.0000 0.0000 0.0000 ( 22.56%) -0.4749* O 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9991 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0415 0.0000 0.0000 0.0000 45. (0.02340) BD*( 1) C 1 - O 3 ( 62.91%) 0.7932* C 1 s( 49.91%)p 1.00( 50.00%)d 0.00( 0.09%) 0.0000 0.7064 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7030 -0.0759 0.0000 0.0000 0.0000 0.0000 0.0305 ( 37.09%) -0.6090* O 3 s( 24.52%)p 3.08( 75.40%)d 0.00( 0.09%) 0.0000 0.4945 -0.0242 -0.0013 0.0000 0.0000 0.0000 0.0000 0.8683 0.0068 0.0000 0.0000 0.0000 0.0000 0.0298 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 90.0 90.0 90.0 90.0 90.0 3. BD ( 3) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 10. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 3) O 3 -- -- 90.0 90.0 -- -- -- -- 43. BD*( 2) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 44. BD*( 3) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 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 1. BD ( 1) C 1 - O 2 / 12. RY*( 1) C 1 0.96 1.55 0.035 2. BD ( 2) C 1 - O 2 / 33. RY*( 2) O 3 0.61 1.36 0.026 2. BD ( 2) C 1 - O 2 / 43. BD*( 2) C 1 - O 2 1.40 0.34 0.022 3. BD ( 3) C 1 - O 2 / 32. RY*( 1) O 3 0.61 1.36 0.026 3. BD ( 3) C 1 - O 2 / 44. BD*( 3) C 1 - O 2 1.40 0.34 0.022 4. BD ( 1) C 1 - O 3 / 12. RY*( 1) C 1 0.96 1.55 0.035 6. CR ( 1) O 2 / 12. RY*( 1) C 1 4.07 19.61 0.254 6. CR ( 1) O 2 / 45. BD*( 1) C 1 - O 3 2.77 19.40 0.208 7. CR ( 1) O 3 / 12. RY*( 1) C 1 4.07 19.61 0.254 7. CR ( 1) O 3 / 42. BD*( 1) C 1 - O 2 2.77 19.40 0.208 8. LP ( 1) O 2 / 12. RY*( 1) C 1 10.31 1.42 0.108 8. LP ( 1) O 2 / 15. RY*( 4) C 1 0.86 3.53 0.050 8. LP ( 1) O 2 / 16. RY*( 5) C 1 0.64 3.27 0.041 8. LP ( 1) O 2 / 42. BD*( 1) C 1 - O 2 0.68 1.21 0.026 8. LP ( 1) O 2 / 45. BD*( 1) C 1 - O 3 13.74 1.21 0.116 9. LP ( 1) O 3 / 12. RY*( 1) C 1 10.31 1.42 0.108 9. LP ( 1) O 3 / 15. RY*( 4) C 1 0.86 3.53 0.050 9. LP ( 1) O 3 / 16. RY*( 5) C 1 0.64 3.27 0.041 9. LP ( 1) O 3 / 42. BD*( 1) C 1 - O 2 13.74 1.21 0.116 9. LP ( 1) O 3 / 45. BD*( 1) C 1 - O 3 0.68 1.21 0.026 10. LP ( 2) O 3 / 13. RY*( 2) C 1 4.29 2.37 0.099 10. LP ( 2) O 3 / 19. RY*( 8) C 1 0.62 0.83 0.022 10. LP ( 2) O 3 / 38. RY*( 7) O 3 0.84 2.31 0.044 10. LP ( 2) O 3 / 44. BD*( 3) C 1 - O 2 92.94 0.25 0.135 11. LP ( 3) O 3 / 14. RY*( 3) C 1 4.29 2.37 0.099 11. LP ( 3) O 3 / 18. RY*( 7) C 1 0.62 0.83 0.022 11. LP ( 3) O 3 / 39. RY*( 8) O 3 0.84 2.31 0.044 11. LP ( 3) O 3 / 43. BD*( 2) C 1 - O 2 92.94 0.25 0.135 43. BD*( 2) C 1 - O 2 / 14. RY*( 3) C 1 3.24 2.12 0.172 43. BD*( 2) C 1 - O 2 / 18. RY*( 7) C 1 0.92 0.58 0.049 43. BD*( 2) C 1 - O 2 / 23. RY*( 2) O 2 0.68 1.02 0.055 43. BD*( 2) C 1 - O 2 / 29. RY*( 8) O 2 0.87 2.06 0.089 44. BD*( 3) C 1 - O 2 / 13. RY*( 2) C 1 3.24 2.12 0.172 44. BD*( 3) C 1 - O 2 / 19. RY*( 8) C 1 0.92 0.58 0.049 44. BD*( 3) C 1 - O 2 / 22. RY*( 1) O 2 0.68 1.02 0.055 44. BD*( 3) C 1 - O 2 / 28. RY*( 7) O 2 0.87 2.06 0.089 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO2) 1. BD ( 1) C 1 - O 2 1.99717 -0.99065 12(g) 2. BD ( 2) C 1 - O 2 1.99929 -0.43048 43(g),33(v) 3. BD ( 3) C 1 - O 2 1.99929 -0.43048 44(g),32(v) 4. BD ( 1) C 1 - O 3 1.99717 -0.99065 12(g) 5. CR ( 1) C 1 1.99987 -10.35217 6. CR ( 1) O 2 1.99983 -19.05183 12(v),45(v) 7. CR ( 1) O 3 1.99983 -19.05183 12(v),42(v) 8. LP ( 1) O 2 1.96810 -0.86145 45(v),12(v),15(v),42(g) 16(v) 9. LP ( 1) O 3 1.96810 -0.86145 42(v),12(v),15(v),45(g) 16(v) 10. LP ( 2) O 3 1.62971 -0.33583 44(v),13(v),38(g),19(v) 11. LP ( 3) O 3 1.62971 -0.33583 43(v),14(v),39(g),18(v) 12. RY*( 1) C 1 0.02064 0.55492 13. RY*( 2) C 1 0.00887 2.03219 14. RY*( 3) C 1 0.00887 2.03219 15. RY*( 4) C 1 0.00170 2.66698 16. RY*( 5) C 1 0.00002 2.41330 17. RY*( 6) C 1 0.00000 1.60641 18. RY*( 7) C 1 0.00000 0.49447 19. RY*( 8) C 1 0.00000 0.49447 20. RY*( 9) C 1 0.00000 1.60641 21. RY*( 10) C 1 0.00000 1.93133 22. RY*( 1) O 2 0.00075 0.93414 23. RY*( 2) O 2 0.00075 0.93414 24. RY*( 3) O 2 0.00029 1.70348 25. RY*( 4) O 2 0.00008 2.23665 26. RY*( 5) O 2 0.00002 2.84068 27. RY*( 6) O 2 0.00000 1.75143 28. RY*( 7) O 2 0.00000 1.97407 29. RY*( 8) O 2 0.00000 1.97407 30. RY*( 9) O 2 0.00000 1.75143 31. RY*( 10) O 2 0.00000 2.26275 32. RY*( 1) O 3 0.00071 0.93434 33. RY*( 2) O 3 0.00071 0.93434 34. RY*( 3) O 3 0.00029 1.70348 35. RY*( 4) O 3 0.00008 2.23665 36. RY*( 5) O 3 0.00002 2.84068 37. RY*( 6) O 3 0.00000 1.75143 38. RY*( 7) O 3 0.00000 1.97407 39. RY*( 8) O 3 0.00000 1.97407 40. RY*( 9) O 3 0.00000 1.75143 41. RY*( 10) O 3 0.00000 2.26275 42. BD*( 1) C 1 - O 2 0.02340 0.35303 43. BD*( 2) C 1 - O 2 0.36068 -0.08975 14(g),18(g),29(g),23(g) 44. BD*( 3) C 1 - O 2 0.36068 -0.08975 13(g),19(g),28(g),22(g) 45. BD*( 1) C 1 - O 3 0.02340 0.35303 ------------------------------- Total Lewis 21.18806 ( 96.3094%) Valence non-Lewis 0.76816 ( 3.4916%) Rydberg non-Lewis 0.04378 ( 0.1990%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.179789583 3 8 0.000000000 0.000000000 0.179789583 ------------------------------------------------------------------- Cartesian Forces: Max 0.179789583 RMS 0.084753622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.179789583 RMS 0.127130433 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 R2 A1 A2 R1 0.67193 R2 0.00000 0.67193 A1 0.00000 0.00000 0.03015 A2 0.00000 0.00000 0.00000 0.03015 ITU= 0 Eigenvalues --- 0.03015 0.03015 0.67193 0.67193 RFO step: Lambda=-8.53673552D-02 EMin= 3.01458860D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.00857864 Iteration 2 RMS(Cart)= 0.00857864 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.17979 0.00000 -0.21213 -0.21213 2.24451 R2 2.45664 -0.17979 0.00000 -0.21213 -0.21213 2.24451 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.179790 0.000450 NO RMS Force 0.127130 0.000300 NO Maximum Displacement 0.212132 0.001800 NO RMS Displacement 0.150000 0.001200 NO Predicted change in Energy=-4.604135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.187745 3 8 0 0.000000 0.000000 -1.187745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.187745 0.000000 3 O 1.187745 2.375489 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.187745 3 8 0 0.000000 0.000000 -1.187745 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.1984824 11.1984824 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.0279880496 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 4.55D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 Initial guess from the checkpoint file: "H:\1st year lab comp\01543506co2molecule.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 (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) 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=1434024. 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) = -188.579593480 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.037497988 3 8 0.000000000 0.000000000 0.037497988 ------------------------------------------------------------------- Cartesian Forces: Max 0.037497988 RMS 0.017676721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037497988 RMS 0.026515081 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= -5.05D-02 DEPred=-4.60D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.67135 R2 -0.00058 0.67135 A1 0.00000 0.00000 0.03015 A2 0.00000 0.00000 0.00000 0.03015 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03015 0.03015 0.67077 0.67193 RFO step: Lambda= 0.00000000D+00 EMin= 3.01458860D-02 Quartic linear search produced a step of 0.16874. Iteration 1 RMS(Cart)= 0.02531131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.63D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24451 -0.03750 -0.03580 0.00000 -0.03580 2.20872 R2 2.24451 -0.03750 -0.03580 0.00000 -0.03580 2.20872 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.037498 0.000450 NO RMS Force 0.026515 0.000300 NO Maximum Displacement 0.035796 0.001800 NO RMS Displacement 0.025311 0.001200 NO Predicted change in Energy=-1.825053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.168802 3 8 0 0.000000 0.000000 -1.168802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.168802 0.000000 3 O 1.168802 2.337605 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.168802 3 8 0 0.000000 0.000000 -1.168802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5644004 11.5644004 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.9522129288 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 4.47D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 Initial guess from the checkpoint file: "H:\1st year lab comp\01543506co2molecule.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 (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) 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=1434024. 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) = -188.580938932 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 0.000769180 3 8 0.000000000 0.000000000 -0.000769180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769180 RMS 0.000362595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000769180 RMS 0.000543892 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.35D-03 DEPred=-1.83D-03 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 8.4853D-01 1.5187D-01 Trust test= 7.37D-01 RLast= 5.06D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.87049 R2 0.19856 0.87049 A1 0.00000 0.00000 0.03015 A2 0.00000 0.00000 0.00000 0.03015 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03015 0.03015 0.67193 1.06905 RFO step: Lambda= 0.00000000D+00 EMin= 3.01458860D-02 Quartic linear search produced a step of -0.01884. Iteration 1 RMS(Cart)= 0.00047694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.58D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20872 0.00077 0.00067 0.00000 0.00067 2.20939 R2 2.20872 0.00077 0.00067 0.00000 0.00067 2.20939 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.000674 0.001800 YES RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-5.512597D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.169159 3 8 0 0.000000 0.000000 -1.169159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.169159 0.000000 3 O 1.169159 2.338319 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.169159 3 8 0 0.000000 0.000000 -1.169159 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5573407 11.5573407 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.9345210563 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 4.47D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 Initial guess from the checkpoint file: "H:\1st year lab comp\01543506co2molecule.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 (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1434024. 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) = -188.580939451 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.000000311 3 8 0.000000000 0.000000000 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000311 RMS 0.000000146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000311 RMS 0.000000220 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 DE= -5.18D-07 DEPred=-5.51D-07 R= 9.40D-01 Trust test= 9.40D-01 RLast= 9.54D-04 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.86980 R2 0.19787 0.86980 A1 0.00000 0.00000 0.03015 A2 0.00000 0.00000 0.00000 0.03015 ITU= 0 1 1 0 Eigenvalues --- 0.03015 0.03015 0.67193 1.06767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99960 0.00040 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.69D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 R2 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-9.002249D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1692 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1692 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.169159 3 8 0 0.000000 0.000000 -1.169159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.169159 0.000000 3 O 1.169159 2.338319 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.169159 3 8 0 0.000000 0.000000 -1.169159 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5573407 11.5573407 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.23659 -19.23658 -10.38530 -1.16098 -1.11964 Alpha occ. eigenvalues -- -0.56234 -0.51655 -0.51277 -0.51277 -0.36997 Alpha occ. eigenvalues -- -0.36997 Alpha virt. eigenvalues -- 0.02992 0.02992 0.08434 0.36575 0.47261 Alpha virt. eigenvalues -- 0.47261 0.58435 0.73525 0.78154 0.87419 Alpha virt. eigenvalues -- 0.87419 1.03774 1.04166 1.04166 1.37743 Alpha virt. eigenvalues -- 1.39388 1.39388 1.40640 1.40640 1.72628 Alpha virt. eigenvalues -- 1.72628 1.83353 2.02761 2.02761 2.12106 Alpha virt. eigenvalues -- 2.12106 2.72074 2.91523 2.95401 2.95401 Alpha virt. eigenvalues -- 3.04932 3.74170 4.38894 4.45000 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGG)--O (SGU)--O Eigenvalues -- -19.23659 -19.23658 -10.38530 -1.16098 -1.11964 1 1 C 1S -0.00014 0.00000 0.99281 -0.15673 0.00000 2 2S 0.00016 0.00000 0.04954 0.30205 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 -0.00015 0.00000 0.00000 0.33640 6 3S -0.00536 0.00000 -0.00075 0.03944 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 -0.00730 0.00000 0.00000 -0.01924 10 4XX -0.00005 0.00000 -0.01043 -0.02961 0.00000 11 4YY -0.00005 0.00000 -0.01043 -0.02961 0.00000 12 4ZZ -0.00321 0.00000 -0.00633 0.03058 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 0.70204 0.70182 -0.00027 -0.13476 -0.14689 17 2S 0.01855 0.01745 0.00010 0.29112 0.32541 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 -0.00165 -0.00082 0.00046 -0.12569 -0.13006 21 3S 0.00965 0.01429 -0.00324 0.26538 0.26983 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 -0.00194 -0.00178 0.00294 -0.05385 -0.02205 25 4XX -0.00578 -0.00618 0.00034 -0.00769 -0.00533 26 4YY -0.00578 -0.00618 0.00034 -0.00769 -0.00533 27 4ZZ -0.00432 -0.00593 -0.00093 0.01189 0.00721 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 31 3 O 1S 0.70204 -0.70182 -0.00027 -0.13476 0.14689 32 2S 0.01855 -0.01745 0.00010 0.29112 -0.32541 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00165 -0.00082 -0.00046 0.12569 -0.13006 36 3S 0.00965 -0.01429 -0.00324 0.26538 -0.26983 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00194 -0.00178 -0.00294 0.05385 -0.02205 40 4XX -0.00578 0.00618 0.00034 -0.00769 0.00533 41 4YY -0.00578 0.00618 0.00034 -0.00769 0.00533 42 4ZZ -0.00432 0.00593 -0.00093 0.01189 -0.00721 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (SGU)--O (PIU)--O (PIU)--O (PIG)--O Eigenvalues -- -0.56234 -0.51655 -0.51277 -0.51277 -0.36997 1 1 C 1S 0.13528 0.00000 0.00000 0.00000 0.00000 2 2S -0.31499 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.40158 0.00000 4 2PY 0.00000 0.00000 0.40158 0.00000 0.00000 5 2PZ 0.00000 -0.35122 0.00000 0.00000 0.00000 6 3S -0.18995 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.15837 0.00000 8 3PY 0.00000 0.00000 0.15837 0.00000 0.00000 9 3PZ 0.00000 -0.00020 0.00000 0.00000 0.00000 10 4XX 0.01209 0.00000 0.00000 0.00000 0.00000 11 4YY 0.01209 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.02326 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 0.05771 16 2 O 1S -0.09488 -0.07148 0.00000 0.00000 0.00000 17 2S 0.21186 0.15655 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.35185 0.00000 19 2PY 0.00000 0.00000 0.35185 0.00000 0.47252 20 2PZ 0.33047 0.39347 0.00000 0.00000 0.00000 21 3S 0.34266 0.29211 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.19266 0.00000 23 3PY 0.00000 0.00000 0.19266 0.00000 0.32790 24 3PZ 0.17281 0.18227 0.00000 0.00000 0.00000 25 4XX 0.00267 0.00221 0.00000 0.00000 0.00000 26 4YY 0.00267 0.00221 0.00000 0.00000 0.00000 27 4ZZ -0.03347 -0.02426 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 -0.02883 0.00000 30 4YZ 0.00000 0.00000 -0.02883 0.00000 -0.02235 31 3 O 1S -0.09488 0.07148 0.00000 0.00000 0.00000 32 2S 0.21186 -0.15655 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.35185 0.00000 34 2PY 0.00000 0.00000 0.35185 0.00000 -0.47252 35 2PZ -0.33047 0.39347 0.00000 0.00000 0.00000 36 3S 0.34266 -0.29211 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.19266 0.00000 38 3PY 0.00000 0.00000 0.19266 0.00000 -0.32790 39 3PZ -0.17281 0.18227 0.00000 0.00000 0.00000 40 4XX 0.00267 -0.00221 0.00000 0.00000 0.00000 41 4YY 0.00267 -0.00221 0.00000 0.00000 0.00000 42 4ZZ -0.03347 0.02426 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.02883 0.00000 45 4YZ 0.00000 0.00000 0.02883 0.00000 -0.02235 11 12 13 14 15 (PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.36997 0.02992 0.02992 0.08434 0.36575 1 1 C 1S 0.00000 0.00000 0.00000 -0.09955 0.00000 2 2S 0.00000 0.00000 0.00000 0.06384 0.00000 3 2PX 0.00000 0.00000 0.60012 0.00000 0.00000 4 2PY 0.00000 0.60012 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.06573 6 3S 0.00000 0.00000 0.00000 2.23064 0.00000 7 3PX 0.00000 0.00000 0.59538 0.00000 0.00000 8 3PY 0.00000 0.59538 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 4.14239 10 4XX 0.00000 0.00000 0.00000 0.02106 0.00000 11 4YY 0.00000 0.00000 0.00000 0.02106 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.04075 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.05771 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.07599 0.10254 17 2S 0.00000 0.00000 0.00000 -0.17467 -0.02540 18 2PX 0.47252 0.00000 -0.37641 0.00000 0.00000 19 2PY 0.00000 -0.37641 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.29821 -0.09506 21 3S 0.00000 0.00000 0.00000 -0.86807 -3.00086 22 3PX 0.32790 0.00000 -0.39260 0.00000 0.00000 23 3PY 0.00000 -0.39260 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.55870 0.87532 25 4XX 0.00000 0.00000 0.00000 0.02166 0.08160 26 4YY 0.00000 0.00000 0.00000 0.02166 0.08160 27 4ZZ 0.00000 0.00000 0.00000 -0.03124 0.00830 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02235 0.00000 -0.01482 0.00000 0.00000 30 4YZ 0.00000 -0.01482 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 0.00000 0.07599 -0.10254 32 2S 0.00000 0.00000 0.00000 -0.17467 0.02540 33 2PX -0.47252 0.00000 -0.37641 0.00000 0.00000 34 2PY 0.00000 -0.37641 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.29821 -0.09506 36 3S 0.00000 0.00000 0.00000 -0.86807 3.00086 37 3PX -0.32790 0.00000 -0.39260 0.00000 0.00000 38 3PY 0.00000 -0.39260 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.55870 0.87532 40 4XX 0.00000 0.00000 0.00000 0.02166 -0.08160 41 4YY 0.00000 0.00000 0.00000 0.02166 -0.08160 42 4ZZ 0.00000 0.00000 0.00000 -0.03124 -0.00830 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.02235 0.00000 0.01482 0.00000 0.00000 45 4YZ 0.00000 0.01482 0.00000 0.00000 0.00000 16 17 18 19 20 (PIU)--V (PIU)--V (SGG)--V (SGU)--V (SGG)--V Eigenvalues -- 0.47261 0.47261 0.58435 0.73525 0.78154 1 1 C 1S 0.00000 0.00000 0.12876 0.00000 0.05262 2 2S 0.00000 0.00000 -1.11265 0.00000 1.07542 3 2PX 0.00000 -0.92563 0.00000 0.00000 0.00000 4 2PY -0.92563 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 1.09232 0.00000 6 3S 0.00000 0.00000 2.06606 0.00000 0.01657 7 3PX 0.00000 1.31072 0.00000 0.00000 0.00000 8 3PY 1.31072 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.19855 0.00000 10 4XX 0.00000 0.00000 -0.14984 0.00000 -0.01377 11 4YY 0.00000 0.00000 -0.14984 0.00000 -0.01377 12 4ZZ 0.00000 0.00000 0.30323 0.00000 0.34395 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 0.00000 -0.01046 0.04524 0.01437 17 2S 0.00000 0.00000 0.01191 -0.24990 -0.37802 18 2PX 0.00000 -0.11838 0.00000 0.00000 0.00000 19 2PY -0.11838 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.37856 -0.01089 -0.32746 21 3S 0.00000 0.00000 -0.53662 -0.12028 0.25526 22 3PX 0.00000 -0.13964 0.00000 0.00000 0.00000 23 3PY -0.13964 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.44920 0.86173 1.00499 25 4XX 0.00000 0.00000 0.04123 -0.09618 -0.12785 26 4YY 0.00000 0.00000 0.04123 -0.09618 -0.12785 27 4ZZ 0.00000 0.00000 -0.22602 0.05889 -0.19827 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.06166 0.00000 0.00000 0.00000 30 4YZ 0.06166 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 -0.01046 -0.04524 0.01437 32 2S 0.00000 0.00000 0.01191 0.24990 -0.37802 33 2PX 0.00000 -0.11838 0.00000 0.00000 0.00000 34 2PY -0.11838 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.37856 -0.01089 0.32746 36 3S 0.00000 0.00000 -0.53662 0.12028 0.25526 37 3PX 0.00000 -0.13964 0.00000 0.00000 0.00000 38 3PY -0.13964 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 -0.44920 0.86173 -1.00499 40 4XX 0.00000 0.00000 0.04123 0.09618 -0.12785 41 4YY 0.00000 0.00000 0.04123 0.09618 -0.12785 42 4ZZ 0.00000 0.00000 -0.22602 -0.05889 -0.19827 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.06166 0.00000 0.00000 0.00000 45 4YZ -0.06166 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.87419 0.87419 1.03774 1.04166 1.04166 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.18130 4 2PY 0.00000 0.00000 0.00000 0.18130 0.00000 5 2PZ 0.00000 0.00000 -0.55433 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -1.05025 8 3PY 0.00000 0.00000 0.00000 -1.05025 0.00000 9 3PZ 0.00000 0.00000 -0.95284 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.13256 0.00000 0.00000 0.00000 15 4YZ -0.13256 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.05032 0.00000 0.00000 17 2S 0.00000 0.00000 0.01925 0.00000 0.00000 18 2PX 0.00000 -0.64829 0.00000 0.00000 -0.64334 19 2PY -0.64829 0.00000 0.00000 -0.64334 0.00000 20 2PZ 0.00000 0.00000 -0.73843 0.00000 0.00000 21 3S 0.00000 0.00000 1.01720 0.00000 0.00000 22 3PX 0.00000 0.81150 0.00000 0.00000 1.11582 23 3PY 0.81150 0.00000 0.00000 1.11582 0.00000 24 3PZ 0.00000 0.00000 0.40428 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.04199 0.00000 0.00000 26 4YY 0.00000 0.00000 -0.04199 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.16280 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00753 0.00000 0.00000 0.07428 30 4YZ 0.00753 0.00000 0.00000 0.07428 0.00000 31 3 O 1S 0.00000 0.00000 0.05032 0.00000 0.00000 32 2S 0.00000 0.00000 -0.01925 0.00000 0.00000 33 2PX 0.00000 0.64829 0.00000 0.00000 -0.64334 34 2PY 0.64829 0.00000 0.00000 -0.64334 0.00000 35 2PZ 0.00000 0.00000 -0.73843 0.00000 0.00000 36 3S 0.00000 0.00000 -1.01720 0.00000 0.00000 37 3PX 0.00000 -0.81150 0.00000 0.00000 1.11582 38 3PY -0.81150 0.00000 0.00000 1.11582 0.00000 39 3PZ 0.00000 0.00000 0.40428 0.00000 0.00000 40 4XX 0.00000 0.00000 0.04199 0.00000 0.00000 41 4YY 0.00000 0.00000 0.04199 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.16280 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00753 0.00000 0.00000 -0.07428 45 4YZ 0.00753 0.00000 0.00000 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0.00000 -0.00057 -0.00003 40 4XX -0.00001 0.00000 0.00000 -0.00003 0.00000 41 4YY -0.00001 0.00000 0.00000 -0.00003 0.00000 42 4ZZ -0.00031 0.00000 0.00000 0.00051 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00010 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00010 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00034 27 4ZZ -0.00014 0.00391 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00266 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 36 3S -0.00001 -0.00031 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00010 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00010 39 3PZ -0.00003 0.00051 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 O 1S 2.07852 32 2S -0.04349 0.52137 33 2PX 0.00000 0.00000 0.69415 34 2PY 0.00000 0.00000 0.00000 0.69415 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.59350 36 3S -0.03746 0.43346 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.22340 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.22340 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13889 40 4XX -0.00047 -0.00358 0.00000 0.00000 0.00000 41 4YY -0.00047 -0.00358 0.00000 0.00000 0.00000 42 4ZZ -0.00033 -0.00576 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.69257 37 3PX 0.00000 0.28927 38 3PY 0.00000 0.00000 0.28927 39 3PZ 0.00000 0.00000 0.00000 0.13297 40 4XX -0.00289 0.00000 0.00000 0.00000 0.00034 41 4YY -0.00289 0.00000 0.00000 0.00000 0.00011 42 4ZZ -0.01898 0.00000 0.00000 0.00000 -0.00014 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00034 42 4ZZ -0.00014 0.00391 43 4XY 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00266 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266 Gross orbital populations: 1 1 1 C 1S 1.99231 2 2S 0.73499 3 2PX 0.56027 4 2PY 0.56027 5 2PZ 0.81166 6 3S 0.12850 7 3PX 0.23114 8 3PY 0.23114 9 3PZ -0.03347 10 4XX -0.03621 11 4YY -0.03621 12 4ZZ 0.03480 13 4XY 0.00000 14 4XZ 0.05067 15 4YZ 0.05067 16 2 O 1S 1.99248 17 2S 0.92523 18 2PX 0.97495 19 2PY 0.97495 20 2PZ 0.91239 21 3S 0.97864 22 3PX 0.59228 23 3PY 0.59228 24 3PZ 0.40702 25 4XX -0.00903 26 4YY -0.00903 27 4ZZ 0.00411 28 4XY 0.00000 29 4XZ 0.01174 30 4YZ 0.01174 31 3 O 1S 1.99248 32 2S 0.92523 33 2PX 0.97495 34 2PY 0.97495 35 2PZ 0.91239 36 3S 0.97864 37 3PX 0.59228 38 3PY 0.59228 39 3PZ 0.40702 40 4XX -0.00903 41 4YY -0.00903 42 4ZZ 0.00411 43 4XY 0.00000 44 4XZ 0.01174 45 4YZ 0.01174 Condensed to atoms (all electrons): 1 2 3 1 C 4.105523 0.587502 0.587502 2 O 0.587502 7.793880 -0.021645 3 O 0.587502 -0.021645 7.793880 Mulliken charges: 1 1 C 0.719473 2 O -0.359737 3 O -0.359737 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.719473 2 O -0.359737 3 O -0.359737 Electronic spatial extent (au): = 113.6526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4508 YY= -14.4508 ZZ= -18.9144 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4879 YY= 1.4879 ZZ= -2.9757 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3564 YYYY= -10.3564 ZZZZ= -100.4943 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4521 XXZZ= -18.0712 YYZZ= -18.0712 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.793452105626D+01 E-N=-5.588910643219D+02 KE= 1.869161234637D+02 Symmetry AG KE= 1.008894279185D+02 Symmetry B1G KE= 1.112028043742D-33 Symmetry B2G KE= 4.896526762026D+00 Symmetry B3G KE= 4.896526762026D+00 Symmetry AU KE= 1.943151558215D-34 Symmetry B1U KE= 6.901035302021D+01 Symmetry B2U KE= 3.611644500491D+00 Symmetry B3U KE= 3.611644500491D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.236592 29.029978 2 (SGU)--O -19.236585 29.022744 3 (SGG)--O -10.385297 15.880553 4 (SGG)--O -1.160980 2.769203 5 (SGU)--O -1.119639 2.869124 6 (SGG)--O -0.562335 2.764980 7 (SGU)--O -0.516549 2.613308 8 (PIU)--O -0.512768 1.805822 9 (PIU)--O -0.512768 1.805822 10 (PIG)--O -0.369969 2.448263 11 (PIG)--O -0.369969 2.448263 12 (PIU)--V 0.029916 2.456121 13 (PIU)--V 0.029916 2.456121 14 (SGG)--V 0.084335 2.149018 15 (SGU)--V 0.365752 1.362811 16 (PIU)--V 0.472606 1.795168 17 (PIU)--V 0.472606 1.795168 18 (SGG)--V 0.584349 3.149624 19 (SGU)--V 0.735249 2.772954 20 (SGG)--V 0.781541 2.084582 21 (PIG)--V 0.874194 3.317725 22 (PIG)--V 0.874194 3.317725 23 (SGU)--V 1.037740 4.935090 24 (PIU)--V 1.041659 3.356109 25 (PIU)--V 1.041659 3.356109 26 (SGG)--V 1.377427 2.382971 27 (DLTG)--V 1.393881 2.547133 28 (DLTG)--V 1.393881 2.547133 29 (PIG)--V 1.406403 2.842981 30 (PIG)--V 1.406403 2.842981 31 (DLTU)--V 1.726277 2.802535 32 (DLTU)--V 1.726277 2.802535 33 (SGU)--V 1.833531 3.297919 34 (DLTG)--V 2.027612 3.181282 35 (DLTG)--V 2.027612 3.181282 36 (PIU)--V 2.121055 3.544771 37 (PIU)--V 2.121055 3.544771 38 (SGG)--V 2.720744 5.052801 39 (SGU)--V 2.915226 5.333478 40 (PIG)--V 2.954005 4.366297 41 (PIG)--V 2.954005 4.366297 42 (SGG)--V 3.049316 6.409093 43 (SGG)--V 3.741701 10.026262 44 (SGG)--V 4.388939 10.733843 45 (SGU)--V 4.450004 12.284529 Total kinetic energy from orbitals= 1.869161234637D+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: co2molecule Storage needed: 6339 in NPA, 8259 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99981 -10.27232 2 C 1 S Val( 2S) 0.67913 -0.15664 3 C 1 S Ryd( 4S) 0.00115 2.82306 4 C 1 S Ryd( 3S) 0.00003 1.43785 5 C 1 px Val( 2p) 0.76491 -0.15356 6 C 1 px Ryd( 3p) 0.00062 0.47312 7 C 1 py Val( 2p) 0.76491 -0.15356 8 C 1 py Ryd( 3p) 0.00062 0.47312 9 C 1 pz Val( 2p) 0.73449 0.14639 10 C 1 pz Ryd( 3p) 0.02564 0.51058 11 C 1 dxy Ryd( 3d) 0.00000 1.70044 12 C 1 dxz Ryd( 3d) 0.00325 2.71402 13 C 1 dyz Ryd( 3d) 0.00325 2.71402 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.70044 15 C 1 dz2 Ryd( 3d) 0.00064 3.54859 16 O 2 S Cor( 1S) 1.99980 -18.97998 17 O 2 S Val( 2S) 1.72944 -0.96300 18 O 2 S Ryd( 3S) 0.00136 1.86554 19 O 2 S Ryd( 4S) 0.00005 3.70289 20 O 2 px Val( 2p) 1.60814 -0.32722 21 O 2 px Ryd( 3p) 0.00107 0.97110 22 O 2 py Val( 2p) 1.60814 -0.32722 23 O 2 py Ryd( 3p) 0.00107 0.97110 24 O 2 pz Val( 2p) 1.54105 -0.37184 25 O 2 pz Ryd( 3p) 0.00126 1.11568 26 O 2 dxy Ryd( 3d) 0.00000 1.72366 27 O 2 dxz Ryd( 3d) 0.00640 1.84788 28 O 2 dyz Ryd( 3d) 0.00640 1.84788 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.72366 30 O 2 dz2 Ryd( 3d) 0.00659 2.53590 31 O 3 S Cor( 1S) 1.99980 -18.97998 32 O 3 S Val( 2S) 1.72944 -0.96300 33 O 3 S Ryd( 3S) 0.00136 1.86554 34 O 3 S Ryd( 4S) 0.00005 3.70289 35 O 3 px Val( 2p) 1.60814 -0.32722 36 O 3 px Ryd( 3p) 0.00107 0.97110 37 O 3 py Val( 2p) 1.60814 -0.32722 38 O 3 py Ryd( 3p) 0.00107 0.97110 39 O 3 pz Val( 2p) 1.54105 -0.37184 40 O 3 pz Ryd( 3p) 0.00126 1.11568 41 O 3 dxy Ryd( 3d) 0.00000 1.72366 42 O 3 dxz Ryd( 3d) 0.00640 1.84788 43 O 3 dyz Ryd( 3d) 0.00640 1.84788 44 O 3 dx2y2 Ryd( 3d) 0.00000 1.72366 45 O 3 dz2 Ryd( 3d) 0.00659 2.53590 WARNING: Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 1.02153 1.99981 2.94344 0.03521 4.97847 O 2 -0.51077 1.99980 6.48677 0.02420 8.51077 O 3 -0.51077 1.99980 6.48677 0.02420 8.51077 ======================================================================= * Total * 0.00000 5.99941 15.91698 0.08362 22.00000 Natural Population -------------------------------------------------------- Core 5.99941 ( 99.9901% of 6) Valence 15.91698 ( 99.4811% of 16) Natural Minimal Basis 21.91638 ( 99.6199% of 22) Natural Rydberg Basis 0.08362 ( 0.3801% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.68)2p( 2.26)3p( 0.03)3d( 0.01) O 2 [core]2S( 1.73)2p( 4.76)3d( 0.02) O 3 [core]2S( 1.73)2p( 4.76)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 21.16696 0.83304 3 4 0 4 2 2 0.89 2(2) 1.90 21.16696 0.83304 3 4 0 4 2 2 0.89 3(1) 1.80 21.16696 0.83304 3 4 0 4 2 2 0.89 4(2) 1.80 21.16696 0.83304 3 4 0 4 2 2 0.89 5(1) 1.70 21.16696 0.83304 3 4 0 4 2 2 0.89 6(2) 1.70 21.16696 0.83304 3 4 0 4 2 2 0.89 7(1) 1.60 20.39817 1.60183 3 2 0 6 0 2 0.89 8(2) 1.60 20.39817 1.60183 3 2 0 6 0 2 0.89 9(1) 1.50 20.39817 1.60183 3 2 0 6 0 2 0.89 10(2) 1.50 20.39817 1.60183 3 2 0 6 0 2 0.89 11(1) 1.90 21.16696 0.83304 3 4 0 4 2 2 0.89 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99940 ( 99.990% of 6) Valence Lewis 15.16755 ( 94.797% of 16) ================== ============================ Total Lewis 21.16696 ( 96.213% of 22) ----------------------------------------------------- Valence non-Lewis 0.79051 ( 3.593% of 22) Rydberg non-Lewis 0.04253 ( 0.193% of 22) ================== ============================ Total non-Lewis 0.83304 ( 3.787% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99862) BD ( 1) C 1 - O 2 ( 34.90%) 0.5908* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.7047 0.0580 0.0000 0.0000 0.0000 0.0000 0.0158 ( 65.10%) 0.8068* O 2 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%) 0.0000 0.6016 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.7956 0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 2. (1.99891) BD ( 2) C 1 - O 2 ( 23.73%) 0.4872* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 0.0000 ( 76.27%) 0.8733* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0616 0.0000 0.0000 0.0000 3. (1.99891) BD ( 3) C 1 - O 2 ( 23.73%) 0.4872* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 ( 76.27%) 0.8733* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0616 0.0000 0.0000 4. (1.99862) BD ( 1) C 1 - O 3 ( 34.90%) 0.5908* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 -0.0580 0.0000 0.0000 0.0000 0.0000 0.0158 ( 65.10%) 0.8068* O 3 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%) 0.0000 0.6016 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 0.7956 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 5. (1.99981) 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 6. (1.99980) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99980) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.97174) LP ( 1) O 2 s( 63.74%)p 0.57( 36.22%)d 0.00( 0.04%) -0.0005 0.7983 0.0110 0.0009 0.0000 0.0000 0.0000 0.0000 0.6018 0.0076 0.0000 0.0000 0.0000 0.0000 -0.0203 9. (1.97174) LP ( 1) O 3 s( 63.74%)p 0.57( 36.22%)d 0.00( 0.04%) -0.0005 0.7983 0.0110 0.0009 0.0000 0.0000 0.0000 0.0000 -0.6018 -0.0076 0.0000 0.0000 0.0000 0.0000 -0.0203 10. (1.61451) LP ( 2) O 3 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0628 0.0000 0.0000 0.0000 11. (1.61451) LP ( 3) O 3 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0032 0.0000 0.0000 0.0000 0.0000 0.0628 0.0000 0.0000 12. (0.02328) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0821 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.00525) RY*( 2) C 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0000 0.0000 0.0000 -0.0511 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0000 0.0000 0.0000 14. (0.00525) RY*( 3) C 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0511 0.0015 0.0000 0.0000 0.0000 0.0000 0.9987 0.0000 0.0000 15. (0.00154) RY*( 4) C 1 s( 75.84%)p 0.00( 0.00%)d 0.32( 24.16%) 0.0000 -0.0156 0.8707 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4915 16. (0.00004) RY*( 5) C 1 s( 72.01%)p 0.00( 0.00%)d 0.39( 27.99%) 17. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(10) C 1 s( 52.20%)p 0.00( 0.00%)d 0.92( 47.80%) 22. (0.00121) RY*( 1) O 2 s( 41.18%)p 1.38( 57.03%)d 0.04( 1.79%) 0.0000 0.0124 0.6351 -0.0913 0.0000 0.0000 0.0000 0.0000 -0.0139 -0.7550 0.0000 0.0000 0.0000 0.0000 0.1337 23. (0.00116) RY*( 2) O 2 s( 0.00%)p 1.00( 96.54%)d 0.04( 3.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 0.9825 0.0000 0.0000 0.0000 0.0000 -0.1859 0.0000 0.0000 24. (0.00116) RY*( 3) O 2 s( 0.00%)p 1.00( 96.54%)d 0.04( 3.46%) 0.0000 0.0000 0.0000 0.0000 -0.0085 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1859 0.0000 0.0000 0.0000 25. (0.00009) RY*( 4) O 2 s( 7.07%)p 1.38( 9.73%)d11.77( 83.20%) 26. (0.00003) RY*( 5) O 2 s( 93.35%)p 0.07( 6.22%)d 0.00( 0.44%) 27. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%) 29. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%) 30. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) O 2 s( 58.43%)p 0.47( 27.48%)d 0.24( 14.10%) 32. (0.00121) RY*( 1) O 3 s( 41.18%)p 1.38( 57.03%)d 0.04( 1.79%) 0.0000 0.0124 0.6351 -0.0913 0.0000 0.0000 0.0000 0.0000 0.0139 0.7550 0.0000 0.0000 0.0000 0.0000 0.1337 33. (0.00109) RY*( 2) O 3 s( 0.00%)p 1.00( 96.56%)d 0.04( 3.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9825 0.0000 0.0000 0.0000 0.0000 0.1855 0.0000 0.0000 34. (0.00109) RY*( 3) O 3 s( 0.00%)p 1.00( 96.56%)d 0.04( 3.44%) 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.1855 0.0000 0.0000 0.0000 35. (0.00009) RY*( 4) O 3 s( 7.07%)p 1.38( 9.73%)d11.77( 83.20%) 36. (0.00003) RY*( 5) O 3 s( 93.35%)p 0.07( 6.22%)d 0.00( 0.44%) 37. (0.00000) RY*( 6) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%) 39. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%) 40. (0.00000) RY*( 9) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(10) O 3 s( 58.43%)p 0.47( 27.48%)d 0.24( 14.10%) 42. (0.01618) BD*( 1) C 1 - O 2 ( 65.10%) 0.8068* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.7047 0.0580 0.0000 0.0000 0.0000 0.0000 0.0158 ( 34.90%) -0.5908* O 2 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%) 0.0000 0.6016 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.7956 0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 43. (0.37908) BD*( 2) C 1 - O 2 ( 76.27%) 0.8733* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 0.0000 ( 23.73%) -0.4872* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0616 0.0000 0.0000 0.0000 44. (0.37908) BD*( 3) C 1 - O 2 ( 76.27%) 0.8733* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 ( 23.73%) -0.4872* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0616 0.0000 0.0000 45. (0.01618) BD*( 1) C 1 - O 3 ( 65.10%) 0.8068* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 -0.0580 0.0000 0.0000 0.0000 0.0000 0.0158 ( 34.90%) -0.5908* O 3 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%) 0.0000 0.6016 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 0.7956 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 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 8. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 1) O 3 -- -- 180.0 0.0 -- -- -- -- 10. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 3) O 3 -- -- 90.0 90.0 -- -- -- -- 43. BD*( 2) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 44. BD*( 3) 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 1. BD ( 1) C 1 - O 2 / 12. RY*( 1) C 1 0.95 1.67 0.036 1. BD ( 1) C 1 - O 2 / 32. RY*( 1) O 3 1.70 3.23 0.066 1. BD ( 1) C 1 - O 2 / 45. BD*( 1) C 1 - O 3 2.86 1.82 0.065 2. BD ( 2) C 1 - O 2 / 34. RY*( 3) O 3 1.03 1.50 0.035 2. BD ( 2) C 1 - O 2 / 43. BD*( 2) C 1 - O 2 2.00 0.44 0.029 3. BD ( 3) C 1 - O 2 / 33. RY*( 2) O 3 1.03 1.50 0.035 3. BD ( 3) C 1 - O 2 / 44. BD*( 3) C 1 - O 2 2.00 0.44 0.029 4. BD ( 1) C 1 - O 3 / 12. RY*( 1) C 1 0.95 1.67 0.036 4. BD ( 1) C 1 - O 3 / 22. RY*( 1) O 2 1.70 3.23 0.066 4. BD ( 1) C 1 - O 3 / 42. BD*( 1) C 1 - O 2 2.86 1.82 0.065 6. CR ( 1) O 2 / 12. RY*( 1) C 1 4.79 19.48 0.274 6. CR ( 1) O 2 / 45. BD*( 1) C 1 - O 3 3.99 19.62 0.251 7. CR ( 1) O 3 / 12. RY*( 1) C 1 4.79 19.48 0.274 7. CR ( 1) O 3 / 42. BD*( 1) C 1 - O 2 3.99 19.62 0.251 8. LP ( 1) O 2 / 12. RY*( 1) C 1 10.67 1.28 0.105 8. LP ( 1) O 2 / 15. RY*( 4) C 1 1.31 4.21 0.067 8. LP ( 1) O 2 / 16. RY*( 5) C 1 0.71 2.95 0.041 8. LP ( 1) O 2 / 32. RY*( 1) O 3 0.89 2.85 0.045 8. LP ( 1) O 2 / 45. BD*( 1) C 1 - O 3 15.41 1.43 0.133 9. LP ( 1) O 3 / 12. RY*( 1) C 1 10.67 1.28 0.105 9. LP ( 1) O 3 / 15. RY*( 4) C 1 1.31 4.21 0.067 9. LP ( 1) O 3 / 16. RY*( 5) C 1 0.71 2.95 0.041 9. LP ( 1) O 3 / 22. RY*( 1) O 2 0.89 2.85 0.045 9. LP ( 1) O 3 / 42. BD*( 1) C 1 - O 2 15.41 1.43 0.133 10. LP ( 2) O 3 / 13. RY*( 2) C 1 3.22 3.04 0.098 10. LP ( 2) O 3 / 19. RY*( 8) C 1 1.72 0.81 0.037 10. LP ( 2) O 3 / 28. RY*( 7) O 2 0.64 2.11 0.037 10. LP ( 2) O 3 / 38. RY*( 7) O 3 1.51 2.11 0.056 10. LP ( 2) O 3 / 43. BD*( 2) C 1 - O 2 137.70 0.31 0.184 11. LP ( 3) O 3 / 14. RY*( 3) C 1 3.22 3.04 0.098 11. LP ( 3) O 3 / 18. RY*( 7) C 1 1.72 0.81 0.037 11. LP ( 3) O 3 / 29. RY*( 8) O 2 0.64 2.11 0.037 11. LP ( 3) O 3 / 39. RY*( 8) O 3 1.51 2.11 0.056 11. LP ( 3) O 3 / 44. BD*( 3) C 1 - O 2 137.70 0.31 0.184 43. BD*( 2) C 1 - O 2 / 13. RY*( 2) C 1 2.44 2.73 0.166 43. BD*( 2) C 1 - O 2 / 19. RY*( 8) C 1 2.82 0.50 0.077 43. BD*( 2) C 1 - O 2 / 24. RY*( 3) O 2 0.75 1.06 0.058 43. BD*( 2) C 1 - O 2 / 28. RY*( 7) O 2 1.52 1.80 0.107 43. BD*( 2) C 1 - O 2 / 38. RY*( 7) O 3 0.52 1.80 0.063 44. BD*( 3) C 1 - O 2 / 14. RY*( 3) C 1 2.44 2.73 0.166 44. BD*( 3) C 1 - O 2 / 18. RY*( 7) C 1 2.82 0.50 0.077 44. BD*( 3) C 1 - O 2 / 23. RY*( 2) O 2 0.75 1.06 0.058 44. BD*( 3) C 1 - O 2 / 29. RY*( 8) O 2 1.52 1.80 0.107 44. BD*( 3) C 1 - O 2 / 39. RY*( 8) O 3 0.52 1.80 0.063 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO2) 1. BD ( 1) C 1 - O 2 1.99862 -1.17476 45(g),32(v),12(g) 2. BD ( 2) C 1 - O 2 1.99891 -0.45741 43(g),34(v) 3. BD ( 3) C 1 - O 2 1.99891 -0.45741 44(g),33(v) 4. BD ( 1) C 1 - O 3 1.99862 -1.17476 42(g),22(v),12(g) 5. CR ( 1) C 1 1.99981 -10.27243 6. CR ( 1) O 2 1.99980 -18.98155 12(v),45(v) 7. CR ( 1) O 3 1.99980 -18.98155 12(v),42(v) 8. LP ( 1) O 2 1.97174 -0.78805 45(v),12(v),15(v),32(r) 16(v) 9. LP ( 1) O 3 1.97174 -0.78805 42(v),12(v),15(v),22(r) 16(v) 10. LP ( 2) O 3 1.61451 -0.32948 43(v),13(v),19(v),38(g) 28(r) 11. LP ( 3) O 3 1.61451 -0.32948 44(v),14(v),18(v),39(g) 29(r) 12. RY*( 1) C 1 0.02328 0.49480 13. RY*( 2) C 1 0.00525 2.70650 14. RY*( 3) C 1 0.00525 2.70650 15. RY*( 4) C 1 0.00154 3.42248 16. RY*( 5) C 1 0.00004 2.16116 17. RY*( 6) C 1 0.00000 1.70044 18. RY*( 7) C 1 0.00000 0.47748 19. RY*( 8) C 1 0.00000 0.47748 20. RY*( 9) C 1 0.00000 1.70044 21. RY*( 10) C 1 0.00000 2.21265 22. RY*( 1) O 2 0.00121 2.05974 23. RY*( 2) O 2 0.00116 1.04137 24. RY*( 3) O 2 0.00116 1.04137 25. RY*( 4) O 2 0.00009 2.33972 26. RY*( 5) O 2 0.00003 3.29613 27. RY*( 6) O 2 0.00000 1.72366 28. RY*( 7) O 2 0.00000 1.77962 29. RY*( 8) O 2 0.00000 1.77962 30. RY*( 9) O 2 0.00000 1.72366 31. RY*( 10) O 2 0.00000 1.52072 32. RY*( 1) O 3 0.00121 2.05974 33. RY*( 2) O 3 0.00109 1.04162 34. RY*( 3) O 3 0.00109 1.04162 35. RY*( 4) O 3 0.00009 2.33972 36. RY*( 5) O 3 0.00003 3.29613 37. RY*( 6) O 3 0.00000 1.72366 38. RY*( 7) O 3 0.00000 1.77962 39. RY*( 8) O 3 0.00000 1.77962 40. RY*( 9) O 3 0.00000 1.72366 41. RY*( 10) O 3 0.00000 1.52072 42. BD*( 1) C 1 - O 2 0.01618 0.64267 43. BD*( 2) C 1 - O 2 0.37908 -0.02222 19(g),13(g),28(g),24(g) 38(v) 44. BD*( 3) C 1 - O 2 0.37908 -0.02222 18(g),14(g),29(g),23(g) 39(v) 45. BD*( 1) C 1 - O 3 0.01618 0.64267 ------------------------------- Total Lewis 21.16696 ( 96.2134%) Valence non-Lewis 0.79051 ( 3.5932%) Rydberg non-Lewis 0.04253 ( 0.1933%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-232A-015|FOpt|RB3LYP|6-31G(d,p)|C1O2|AMV301 8|06-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine pop=(full,nbo)||co2molecule||0,1|C,0.,0.,0.|O,0.,0.,1 .1691592761|O,0.,0.,-1.1691592761||Version=EM64W-G09RevD.01|State=1-SG G|HF=-188.5809395|RMSD=2.320e-009|RMSF=1.464e-007|Dipole=0.,0.,0.|Quad rupole=1.1061816,1.1061816,-2.2123632,0.,0.,0.|PG=D*H [O(C1),C*(O1.O1) ]||@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 06 09:43:57 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1st year lab comp\01543506co2molecule.chk" ----------- co2molecule ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0. O,0,0.,0.,1.1691592761 O,0,0.,0.,-1.1691592761 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1692 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1692 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.169159 3 8 0 0.000000 0.000000 -1.169159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.169159 0.000000 3 O 1.169159 2.338319 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.169159 3 8 0 0.000000 0.000000 -1.169159 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5573407 11.5573407 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.9345210563 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 4.47D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 Initial guess from the checkpoint file: "H:\1st year lab comp\01543506co2molecule.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 (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1434024. 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) = -188.580939451 A.U. after 1 cycles NFock= 1 Conv=0.38D-09 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 11 NOB= 11 NVA= 34 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 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=1407035. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 4.16D-15 1.11D-08 XBig12= 2.64D+01 3.45D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.16D-15 1.11D-08 XBig12= 9.63D+00 1.31D+00. 9 vectors produced by pass 2 Test12= 4.16D-15 1.11D-08 XBig12= 3.76D-02 6.59D-02. 9 vectors produced by pass 3 Test12= 4.16D-15 1.11D-08 XBig12= 1.47D-04 5.31D-03. 9 vectors produced by pass 4 Test12= 4.16D-15 1.11D-08 XBig12= 4.55D-07 2.49D-04. 7 vectors produced by pass 5 Test12= 4.16D-15 1.11D-08 XBig12= 5.01D-09 3.71D-05. 2 vectors produced by pass 6 Test12= 4.16D-15 1.11D-08 XBig12= 2.51D-11 1.65D-06. 1 vectors produced by pass 7 Test12= 4.16D-15 1.11D-08 XBig12= 1.73D-14 5.11D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 12.48 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 (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.23659 -19.23658 -10.38530 -1.16098 -1.11964 Alpha occ. eigenvalues -- -0.56234 -0.51655 -0.51277 -0.51277 -0.36997 Alpha occ. eigenvalues -- -0.36997 Alpha virt. eigenvalues -- 0.02992 0.02992 0.08434 0.36575 0.47261 Alpha virt. eigenvalues -- 0.47261 0.58435 0.73525 0.78154 0.87419 Alpha virt. eigenvalues -- 0.87419 1.03774 1.04166 1.04166 1.37743 Alpha virt. eigenvalues -- 1.39388 1.39388 1.40640 1.40640 1.72628 Alpha virt. eigenvalues -- 1.72628 1.83353 2.02761 2.02761 2.12106 Alpha virt. eigenvalues -- 2.12106 2.72074 2.91523 2.95401 2.95401 Alpha virt. eigenvalues -- 3.04932 3.74170 4.38894 4.45000 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGG)--O (SGU)--O Eigenvalues -- -19.23659 -19.23658 -10.38530 -1.16098 -1.11964 1 1 C 1S -0.00014 0.00000 0.99281 -0.15673 0.00000 2 2S 0.00016 0.00000 0.04954 0.30205 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 -0.00015 0.00000 0.00000 0.33640 6 3S -0.00536 0.00000 -0.00075 0.03944 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 -0.00730 0.00000 0.00000 -0.01924 10 4XX -0.00005 0.00000 -0.01043 -0.02961 0.00000 11 4YY -0.00005 0.00000 -0.01043 -0.02961 0.00000 12 4ZZ -0.00321 0.00000 -0.00633 0.03058 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 0.70204 0.70182 -0.00027 -0.13476 -0.14689 17 2S 0.01855 0.01745 0.00010 0.29112 0.32541 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 -0.00165 -0.00082 0.00046 -0.12569 -0.13006 21 3S 0.00965 0.01429 -0.00324 0.26538 0.26983 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 -0.00194 -0.00178 0.00294 -0.05385 -0.02205 25 4XX -0.00578 -0.00618 0.00034 -0.00769 -0.00533 26 4YY -0.00578 -0.00618 0.00034 -0.00769 -0.00533 27 4ZZ -0.00432 -0.00593 -0.00093 0.01189 0.00721 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 31 3 O 1S 0.70204 -0.70182 -0.00027 -0.13476 0.14689 32 2S 0.01855 -0.01745 0.00010 0.29112 -0.32541 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00165 -0.00082 -0.00046 0.12569 -0.13006 36 3S 0.00965 -0.01429 -0.00324 0.26538 -0.26983 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00194 -0.00178 -0.00294 0.05385 -0.02205 40 4XX -0.00578 0.00618 0.00034 -0.00769 0.00533 41 4YY -0.00578 0.00618 0.00034 -0.00769 0.00533 42 4ZZ -0.00432 0.00593 -0.00093 0.01189 -0.00721 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (SGU)--O (PIU)--O (PIU)--O (PIG)--O Eigenvalues -- -0.56234 -0.51655 -0.51277 -0.51277 -0.36997 1 1 C 1S 0.13528 0.00000 0.00000 0.00000 0.00000 2 2S -0.31499 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.40158 0.00000 4 2PY 0.00000 0.00000 0.40158 0.00000 0.00000 5 2PZ 0.00000 -0.35122 0.00000 0.00000 0.00000 6 3S -0.18995 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.15837 0.00000 8 3PY 0.00000 0.00000 0.15837 0.00000 0.00000 9 3PZ 0.00000 -0.00020 0.00000 0.00000 0.00000 10 4XX 0.01209 0.00000 0.00000 0.00000 0.00000 11 4YY 0.01209 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.02326 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 0.05771 16 2 O 1S -0.09488 -0.07148 0.00000 0.00000 0.00000 17 2S 0.21186 0.15655 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.35185 0.00000 19 2PY 0.00000 0.00000 0.35185 0.00000 0.47252 20 2PZ 0.33047 0.39347 0.00000 0.00000 0.00000 21 3S 0.34266 0.29211 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.19266 0.00000 23 3PY 0.00000 0.00000 0.19266 0.00000 0.32790 24 3PZ 0.17281 0.18227 0.00000 0.00000 0.00000 25 4XX 0.00267 0.00221 0.00000 0.00000 0.00000 26 4YY 0.00267 0.00221 0.00000 0.00000 0.00000 27 4ZZ -0.03347 -0.02426 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 -0.02883 0.00000 30 4YZ 0.00000 0.00000 -0.02883 0.00000 -0.02235 31 3 O 1S -0.09488 0.07148 0.00000 0.00000 0.00000 32 2S 0.21186 -0.15655 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.35185 0.00000 34 2PY 0.00000 0.00000 0.35185 0.00000 -0.47252 35 2PZ -0.33047 0.39347 0.00000 0.00000 0.00000 36 3S 0.34266 -0.29211 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.19266 0.00000 38 3PY 0.00000 0.00000 0.19266 0.00000 -0.32790 39 3PZ -0.17281 0.18227 0.00000 0.00000 0.00000 40 4XX 0.00267 -0.00221 0.00000 0.00000 0.00000 41 4YY 0.00267 -0.00221 0.00000 0.00000 0.00000 42 4ZZ -0.03347 0.02426 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.02883 0.00000 45 4YZ 0.00000 0.00000 0.02883 0.00000 -0.02235 11 12 13 14 15 (PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.36997 0.02992 0.02992 0.08434 0.36575 1 1 C 1S 0.00000 0.00000 0.00000 -0.09955 0.00000 2 2S 0.00000 0.00000 0.00000 0.06384 0.00000 3 2PX 0.00000 0.00000 0.60012 0.00000 0.00000 4 2PY 0.00000 0.60012 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.06573 6 3S 0.00000 0.00000 0.00000 2.23064 0.00000 7 3PX 0.00000 0.00000 0.59538 0.00000 0.00000 8 3PY 0.00000 0.59538 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 4.14239 10 4XX 0.00000 0.00000 0.00000 0.02106 0.00000 11 4YY 0.00000 0.00000 0.00000 0.02106 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.04075 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.05771 0.00000 0.00000 0.00000 0.00000 15 4YZ 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0.00000 -0.00057 -0.00003 40 4XX -0.00001 0.00000 0.00000 -0.00003 0.00000 41 4YY -0.00001 0.00000 0.00000 -0.00003 0.00000 42 4ZZ -0.00031 0.00000 0.00000 0.00051 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00010 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00010 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00034 27 4ZZ -0.00014 0.00391 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00266 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 36 3S -0.00001 -0.00031 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00010 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00010 39 3PZ -0.00003 0.00051 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 O 1S 2.07852 32 2S -0.04349 0.52137 33 2PX 0.00000 0.00000 0.69415 34 2PY 0.00000 0.00000 0.00000 0.69415 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.59350 36 3S -0.03746 0.43346 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.22340 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.22340 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13889 40 4XX -0.00047 -0.00358 0.00000 0.00000 0.00000 41 4YY -0.00047 -0.00358 0.00000 0.00000 0.00000 42 4ZZ -0.00033 -0.00576 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.69257 37 3PX 0.00000 0.28927 38 3PY 0.00000 0.00000 0.28927 39 3PZ 0.00000 0.00000 0.00000 0.13297 40 4XX -0.00289 0.00000 0.00000 0.00000 0.00034 41 4YY -0.00289 0.00000 0.00000 0.00000 0.00011 42 4ZZ -0.01898 0.00000 0.00000 0.00000 -0.00014 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00034 42 4ZZ -0.00014 0.00391 43 4XY 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00266 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266 Gross orbital populations: 1 1 1 C 1S 1.99231 2 2S 0.73499 3 2PX 0.56027 4 2PY 0.56027 5 2PZ 0.81166 6 3S 0.12850 7 3PX 0.23114 8 3PY 0.23114 9 3PZ -0.03347 10 4XX -0.03621 11 4YY -0.03621 12 4ZZ 0.03480 13 4XY 0.00000 14 4XZ 0.05067 15 4YZ 0.05067 16 2 O 1S 1.99248 17 2S 0.92523 18 2PX 0.97495 19 2PY 0.97495 20 2PZ 0.91239 21 3S 0.97864 22 3PX 0.59228 23 3PY 0.59228 24 3PZ 0.40702 25 4XX -0.00903 26 4YY -0.00903 27 4ZZ 0.00411 28 4XY 0.00000 29 4XZ 0.01174 30 4YZ 0.01174 31 3 O 1S 1.99248 32 2S 0.92523 33 2PX 0.97495 34 2PY 0.97495 35 2PZ 0.91239 36 3S 0.97864 37 3PX 0.59228 38 3PY 0.59228 39 3PZ 0.40702 40 4XX -0.00903 41 4YY -0.00903 42 4ZZ 0.00411 43 4XY 0.00000 44 4XZ 0.01174 45 4YZ 0.01174 Condensed to atoms (all electrons): 1 2 3 1 C 4.105523 0.587502 0.587502 2 O 0.587502 7.793880 -0.021645 3 O 0.587502 -0.021645 7.793880 Mulliken charges: 1 1 C 0.719473 2 O -0.359737 3 O -0.359737 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.719473 2 O -0.359737 3 O -0.359737 APT charges: 1 1 C 1.086375 2 O -0.543188 3 O -0.543188 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.086375 2 O -0.543188 3 O -0.543188 Electronic spatial extent (au): = 113.6526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4508 YY= -14.4508 ZZ= -18.9144 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4879 YY= 1.4879 ZZ= -2.9757 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3564 YYYY= -10.3564 ZZZZ= -100.4943 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4521 XXZZ= -18.0712 YYZZ= -18.0712 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.793452105626D+01 E-N=-5.588910641178D+02 KE= 1.869161233414D+02 Symmetry AG KE= 1.008894278901D+02 Symmetry B1G KE= 1.112028052450D-33 Symmetry B2G KE= 4.896526748133D+00 Symmetry B3G KE= 4.896526748133D+00 Symmetry AU KE= 1.943151602552D-34 Symmetry B1U KE= 6.901035298770D+01 Symmetry B2U KE= 3.611644483682D+00 Symmetry B3U KE= 3.611644483682D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.236592 29.029978 2 (SGU)--O -19.236585 29.022744 3 (SGG)--O -10.385297 15.880553 4 (SGG)--O -1.160980 2.769203 5 (SGU)--O -1.119639 2.869124 6 (SGG)--O -0.562335 2.764980 7 (SGU)--O -0.516549 2.613308 8 (PIU)--O -0.512768 1.805822 9 (PIU)--O -0.512768 1.805822 10 (PIG)--O -0.369969 2.448263 11 (PIG)--O -0.369969 2.448263 12 (PIU)--V 0.029916 2.456121 13 (PIU)--V 0.029916 2.456121 14 (SGG)--V 0.084335 2.149018 15 (SGU)--V 0.365752 1.362811 16 (PIU)--V 0.472606 1.795168 17 (PIU)--V 0.472606 1.795168 18 (SGG)--V 0.584349 3.149624 19 (SGU)--V 0.735249 2.772954 20 (SGG)--V 0.781541 2.084582 21 (PIG)--V 0.874194 3.317725 22 (PIG)--V 0.874194 3.317725 23 (SGU)--V 1.037740 4.935090 24 (PIU)--V 1.041659 3.356109 25 (PIU)--V 1.041659 3.356109 26 (SGG)--V 1.377427 2.382971 27 (DLTG)--V 1.393881 2.547133 28 (DLTG)--V 1.393881 2.547133 29 (PIG)--V 1.406403 2.842981 30 (PIG)--V 1.406403 2.842981 31 (DLTU)--V 1.726277 2.802535 32 (DLTU)--V 1.726277 2.802535 33 (SGU)--V 1.833531 3.297919 34 (DLTG)--V 2.027612 3.181282 35 (DLTG)--V 2.027612 3.181282 36 (PIU)--V 2.121055 3.544771 37 (PIU)--V 2.121055 3.544771 38 (SGG)--V 2.720744 5.052801 39 (SGU)--V 2.915226 5.333478 40 (PIG)--V 2.954005 4.366297 41 (PIG)--V 2.954005 4.366297 42 (SGG)--V 3.049316 6.409093 43 (SGG)--V 3.741701 10.026262 44 (SGG)--V 4.388939 10.733843 45 (SGU)--V 4.450004 12.284529 Total kinetic energy from orbitals= 1.869161233414D+02 Exact polarizability: 7.689 0.000 7.689 0.000 0.000 22.075 Approx polarizability: 9.915 0.000 9.915 0.000 0.000 46.780 ******************************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: co2molecule Storage needed: 6339 in NPA, 8259 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99981 -10.27232 2 C 1 S Val( 2S) 0.67913 -0.15664 3 C 1 S Ryd( 4S) 0.00115 2.82306 4 C 1 S Ryd( 3S) 0.00003 1.43785 5 C 1 px Val( 2p) 0.76491 -0.15356 6 C 1 px Ryd( 3p) 0.00062 0.47312 7 C 1 py Val( 2p) 0.76491 -0.15356 8 C 1 py Ryd( 3p) 0.00062 0.47312 9 C 1 pz Val( 2p) 0.73449 0.14639 10 C 1 pz Ryd( 3p) 0.02564 0.51058 11 C 1 dxy Ryd( 3d) 0.00000 1.70044 12 C 1 dxz Ryd( 3d) 0.00325 2.71402 13 C 1 dyz Ryd( 3d) 0.00325 2.71402 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.70044 15 C 1 dz2 Ryd( 3d) 0.00064 3.54859 16 O 2 S Cor( 1S) 1.99980 -18.97998 17 O 2 S Val( 2S) 1.72944 -0.96300 18 O 2 S Ryd( 3S) 0.00136 1.86554 19 O 2 S Ryd( 4S) 0.00005 3.70289 20 O 2 px Val( 2p) 1.60814 -0.32722 21 O 2 px Ryd( 3p) 0.00107 0.97110 22 O 2 py Val( 2p) 1.60814 -0.32722 23 O 2 py Ryd( 3p) 0.00107 0.97110 24 O 2 pz Val( 2p) 1.54105 -0.37184 25 O 2 pz Ryd( 3p) 0.00126 1.11568 26 O 2 dxy Ryd( 3d) 0.00000 1.72366 27 O 2 dxz Ryd( 3d) 0.00640 1.84788 28 O 2 dyz Ryd( 3d) 0.00640 1.84788 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.72366 30 O 2 dz2 Ryd( 3d) 0.00659 2.53590 31 O 3 S Cor( 1S) 1.99980 -18.97998 32 O 3 S Val( 2S) 1.72944 -0.96300 33 O 3 S Ryd( 3S) 0.00136 1.86554 34 O 3 S Ryd( 4S) 0.00005 3.70289 35 O 3 px Val( 2p) 1.60814 -0.32722 36 O 3 px Ryd( 3p) 0.00107 0.97110 37 O 3 py Val( 2p) 1.60814 -0.32722 38 O 3 py Ryd( 3p) 0.00107 0.97110 39 O 3 pz Val( 2p) 1.54105 -0.37184 40 O 3 pz Ryd( 3p) 0.00126 1.11568 41 O 3 dxy Ryd( 3d) 0.00000 1.72366 42 O 3 dxz Ryd( 3d) 0.00640 1.84788 43 O 3 dyz Ryd( 3d) 0.00640 1.84788 44 O 3 dx2y2 Ryd( 3d) 0.00000 1.72366 45 O 3 dz2 Ryd( 3d) 0.00659 2.53590 WARNING: Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 1.02153 1.99981 2.94344 0.03521 4.97847 O 2 -0.51077 1.99980 6.48677 0.02420 8.51077 O 3 -0.51077 1.99980 6.48677 0.02420 8.51077 ======================================================================= * Total * 0.00000 5.99941 15.91698 0.08362 22.00000 Natural Population -------------------------------------------------------- Core 5.99941 ( 99.9901% of 6) Valence 15.91698 ( 99.4811% of 16) Natural Minimal Basis 21.91638 ( 99.6199% of 22) Natural Rydberg Basis 0.08362 ( 0.3801% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.68)2p( 2.26)3p( 0.03)3d( 0.01) O 2 [core]2S( 1.73)2p( 4.76)3d( 0.02) O 3 [core]2S( 1.73)2p( 4.76)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 21.16696 0.83304 3 4 0 4 2 2 0.89 2(2) 1.90 21.16696 0.83304 3 4 0 4 2 2 0.89 3(1) 1.80 21.16696 0.83304 3 4 0 4 2 2 0.89 4(2) 1.80 21.16696 0.83304 3 4 0 4 2 2 0.89 5(1) 1.70 21.16696 0.83304 3 4 0 4 2 2 0.89 6(2) 1.70 21.16696 0.83304 3 4 0 4 2 2 0.89 7(1) 1.60 20.39817 1.60183 3 2 0 6 0 2 0.89 8(2) 1.60 20.39817 1.60183 3 2 0 6 0 2 0.89 9(1) 1.50 20.39817 1.60183 3 2 0 6 0 2 0.89 10(2) 1.50 20.39817 1.60183 3 2 0 6 0 2 0.89 11(1) 1.90 21.16696 0.83304 3 4 0 4 2 2 0.89 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99940 ( 99.990% of 6) Valence Lewis 15.16755 ( 94.797% of 16) ================== ============================ Total Lewis 21.16696 ( 96.213% of 22) ----------------------------------------------------- Valence non-Lewis 0.79051 ( 3.593% of 22) Rydberg non-Lewis 0.04253 ( 0.193% of 22) ================== ============================ Total non-Lewis 0.83304 ( 3.787% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99862) BD ( 1) C 1 - O 2 ( 34.90%) 0.5908* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.7047 0.0580 0.0000 0.0000 0.0000 0.0000 0.0158 ( 65.10%) 0.8068* O 2 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%) 0.0000 0.6016 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.7956 0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 2. (1.99891) BD ( 2) C 1 - O 2 ( 23.73%) 0.4872* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 0.0000 ( 76.27%) 0.8733* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0616 0.0000 0.0000 0.0000 3. (1.99891) BD ( 3) C 1 - O 2 ( 23.73%) 0.4872* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 ( 76.27%) 0.8733* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0616 0.0000 0.0000 4. (1.99862) BD ( 1) C 1 - O 3 ( 34.90%) 0.5908* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 -0.0580 0.0000 0.0000 0.0000 0.0000 0.0158 ( 65.10%) 0.8068* O 3 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%) 0.0000 0.6016 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 0.7956 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 5. (1.99981) 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 6. (1.99980) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99980) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.97174) LP ( 1) O 2 s( 63.74%)p 0.57( 36.22%)d 0.00( 0.04%) -0.0005 0.7983 0.0110 0.0009 0.0000 0.0000 0.0000 0.0000 0.6018 0.0076 0.0000 0.0000 0.0000 0.0000 -0.0203 9. (1.97174) LP ( 1) O 3 s( 63.74%)p 0.57( 36.22%)d 0.00( 0.04%) -0.0005 0.7983 0.0110 0.0009 0.0000 0.0000 0.0000 0.0000 -0.6018 -0.0076 0.0000 0.0000 0.0000 0.0000 -0.0203 10. (1.61451) LP ( 2) O 3 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0628 0.0000 0.0000 0.0000 11. (1.61451) LP ( 3) O 3 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0032 0.0000 0.0000 0.0000 0.0000 0.0628 0.0000 0.0000 12. (0.02328) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0821 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.00525) RY*( 2) C 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0000 0.0000 0.0000 -0.0511 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0000 0.0000 0.0000 14. (0.00525) RY*( 3) C 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0511 0.0015 0.0000 0.0000 0.0000 0.0000 0.9987 0.0000 0.0000 15. (0.00154) RY*( 4) C 1 s( 75.84%)p 0.00( 0.00%)d 0.32( 24.16%) 0.0000 -0.0156 0.8707 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4915 16. (0.00004) RY*( 5) C 1 s( 72.01%)p 0.00( 0.00%)d 0.39( 27.99%) 17. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(10) C 1 s( 52.20%)p 0.00( 0.00%)d 0.92( 47.80%) 22. (0.00121) RY*( 1) O 2 s( 41.18%)p 1.38( 57.03%)d 0.04( 1.79%) 0.0000 0.0124 0.6351 -0.0913 0.0000 0.0000 0.0000 0.0000 -0.0139 -0.7550 0.0000 0.0000 0.0000 0.0000 0.1337 23. (0.00116) RY*( 2) O 2 s( 0.00%)p 1.00( 96.54%)d 0.04( 3.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 0.9825 0.0000 0.0000 0.0000 0.0000 -0.1859 0.0000 0.0000 24. (0.00116) RY*( 3) O 2 s( 0.00%)p 1.00( 96.54%)d 0.04( 3.46%) 0.0000 0.0000 0.0000 0.0000 -0.0085 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1859 0.0000 0.0000 0.0000 25. (0.00009) RY*( 4) O 2 s( 7.07%)p 1.38( 9.73%)d11.77( 83.20%) 26. (0.00003) RY*( 5) O 2 s( 93.35%)p 0.07( 6.22%)d 0.00( 0.44%) 27. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%) 29. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%) 30. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) O 2 s( 58.43%)p 0.47( 27.48%)d 0.24( 14.10%) 32. (0.00121) RY*( 1) O 3 s( 41.18%)p 1.38( 57.03%)d 0.04( 1.79%) 0.0000 0.0124 0.6351 -0.0913 0.0000 0.0000 0.0000 0.0000 0.0139 0.7550 0.0000 0.0000 0.0000 0.0000 0.1337 33. (0.00109) RY*( 2) O 3 s( 0.00%)p 1.00( 96.56%)d 0.04( 3.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9825 0.0000 0.0000 0.0000 0.0000 0.1855 0.0000 0.0000 34. (0.00109) RY*( 3) O 3 s( 0.00%)p 1.00( 96.56%)d 0.04( 3.44%) 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.1855 0.0000 0.0000 0.0000 35. (0.00009) RY*( 4) O 3 s( 7.07%)p 1.38( 9.73%)d11.77( 83.20%) 36. (0.00003) RY*( 5) O 3 s( 93.35%)p 0.07( 6.22%)d 0.00( 0.44%) 37. (0.00000) RY*( 6) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%) 39. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%) 40. (0.00000) RY*( 9) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(10) O 3 s( 58.43%)p 0.47( 27.48%)d 0.24( 14.10%) 42. (0.01618) BD*( 1) C 1 - O 2 ( 65.10%) 0.8068* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.7047 0.0580 0.0000 0.0000 0.0000 0.0000 0.0158 ( 34.90%) -0.5908* O 2 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%) 0.0000 0.6016 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.7956 0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 43. (0.37908) BD*( 2) C 1 - O 2 ( 76.27%) 0.8733* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 0.0000 ( 23.73%) -0.4872* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0616 0.0000 0.0000 0.0000 44. (0.37908) BD*( 3) C 1 - O 2 ( 76.27%) 0.8733* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 ( 23.73%) -0.4872* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0616 0.0000 0.0000 45. (0.01618) BD*( 1) C 1 - O 3 ( 65.10%) 0.8068* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 -0.0580 0.0000 0.0000 0.0000 0.0000 0.0158 ( 34.90%) -0.5908* O 3 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%) 0.0000 0.6016 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 0.7956 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 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 8. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 1) O 3 -- -- 180.0 0.0 -- -- -- -- 10. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 3) O 3 -- -- 90.0 90.0 -- -- -- -- 43. BD*( 2) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 44. BD*( 3) 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 1. BD ( 1) C 1 - O 2 / 12. RY*( 1) C 1 0.95 1.67 0.036 1. BD ( 1) C 1 - O 2 / 32. RY*( 1) O 3 1.70 3.23 0.066 1. BD ( 1) C 1 - O 2 / 45. BD*( 1) C 1 - O 3 2.86 1.82 0.065 2. BD ( 2) C 1 - O 2 / 34. RY*( 3) O 3 1.03 1.50 0.035 2. BD ( 2) C 1 - O 2 / 43. BD*( 2) C 1 - O 2 2.00 0.44 0.029 3. BD ( 3) C 1 - O 2 / 33. RY*( 2) O 3 1.03 1.50 0.035 3. BD ( 3) C 1 - O 2 / 44. BD*( 3) C 1 - O 2 2.00 0.44 0.029 4. BD ( 1) C 1 - O 3 / 12. RY*( 1) C 1 0.95 1.67 0.036 4. BD ( 1) C 1 - O 3 / 22. RY*( 1) O 2 1.70 3.23 0.066 4. BD ( 1) C 1 - O 3 / 42. BD*( 1) C 1 - O 2 2.86 1.82 0.065 6. CR ( 1) O 2 / 12. RY*( 1) C 1 4.79 19.48 0.274 6. CR ( 1) O 2 / 45. BD*( 1) C 1 - O 3 3.99 19.62 0.251 7. CR ( 1) O 3 / 12. RY*( 1) C 1 4.79 19.48 0.274 7. CR ( 1) O 3 / 42. BD*( 1) C 1 - O 2 3.99 19.62 0.251 8. LP ( 1) O 2 / 12. RY*( 1) C 1 10.67 1.28 0.105 8. LP ( 1) O 2 / 15. RY*( 4) C 1 1.31 4.21 0.067 8. LP ( 1) O 2 / 16. RY*( 5) C 1 0.71 2.95 0.041 8. LP ( 1) O 2 / 32. RY*( 1) O 3 0.89 2.85 0.045 8. LP ( 1) O 2 / 45. BD*( 1) C 1 - O 3 15.41 1.43 0.133 9. LP ( 1) O 3 / 12. RY*( 1) C 1 10.67 1.28 0.105 9. LP ( 1) O 3 / 15. RY*( 4) C 1 1.31 4.21 0.067 9. LP ( 1) O 3 / 16. RY*( 5) C 1 0.71 2.95 0.041 9. LP ( 1) O 3 / 22. RY*( 1) O 2 0.89 2.85 0.045 9. LP ( 1) O 3 / 42. BD*( 1) C 1 - O 2 15.41 1.43 0.133 10. LP ( 2) O 3 / 13. RY*( 2) C 1 3.22 3.04 0.098 10. LP ( 2) O 3 / 19. RY*( 8) C 1 1.72 0.81 0.037 10. LP ( 2) O 3 / 28. RY*( 7) O 2 0.64 2.11 0.037 10. LP ( 2) O 3 / 38. RY*( 7) O 3 1.51 2.11 0.056 10. LP ( 2) O 3 / 43. BD*( 2) C 1 - O 2 137.70 0.31 0.184 11. LP ( 3) O 3 / 14. RY*( 3) C 1 3.22 3.04 0.098 11. LP ( 3) O 3 / 18. RY*( 7) C 1 1.72 0.81 0.037 11. LP ( 3) O 3 / 29. RY*( 8) O 2 0.64 2.11 0.037 11. LP ( 3) O 3 / 39. RY*( 8) O 3 1.51 2.11 0.056 11. LP ( 3) O 3 / 44. BD*( 3) C 1 - O 2 137.70 0.31 0.184 43. BD*( 2) C 1 - O 2 / 13. RY*( 2) C 1 2.44 2.73 0.166 43. BD*( 2) C 1 - O 2 / 19. RY*( 8) C 1 2.82 0.50 0.077 43. BD*( 2) C 1 - O 2 / 24. RY*( 3) O 2 0.75 1.06 0.058 43. BD*( 2) C 1 - O 2 / 28. RY*( 7) O 2 1.52 1.80 0.107 43. BD*( 2) C 1 - O 2 / 38. RY*( 7) O 3 0.52 1.80 0.063 44. BD*( 3) C 1 - O 2 / 14. RY*( 3) C 1 2.44 2.73 0.166 44. BD*( 3) C 1 - O 2 / 18. RY*( 7) C 1 2.82 0.50 0.077 44. BD*( 3) C 1 - O 2 / 23. RY*( 2) O 2 0.75 1.06 0.058 44. BD*( 3) C 1 - O 2 / 29. RY*( 8) O 2 1.52 1.80 0.107 44. BD*( 3) C 1 - O 2 / 39. RY*( 8) O 3 0.52 1.80 0.063 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO2) 1. BD ( 1) C 1 - O 2 1.99862 -1.17476 45(g),32(v),12(g) 2. BD ( 2) C 1 - O 2 1.99891 -0.45741 43(g),34(v) 3. BD ( 3) C 1 - O 2 1.99891 -0.45741 44(g),33(v) 4. BD ( 1) C 1 - O 3 1.99862 -1.17476 42(g),22(v),12(g) 5. CR ( 1) C 1 1.99981 -10.27243 6. CR ( 1) O 2 1.99980 -18.98155 12(v),45(v) 7. CR ( 1) O 3 1.99980 -18.98155 12(v),42(v) 8. LP ( 1) O 2 1.97174 -0.78805 45(v),12(v),15(v),32(r) 16(v) 9. LP ( 1) O 3 1.97174 -0.78805 42(v),12(v),15(v),22(r) 16(v) 10. LP ( 2) O 3 1.61451 -0.32948 43(v),13(v),19(v),38(g) 28(r) 11. LP ( 3) O 3 1.61451 -0.32948 44(v),14(v),18(v),39(g) 29(r) 12. RY*( 1) C 1 0.02328 0.49480 13. RY*( 2) C 1 0.00525 2.70650 14. RY*( 3) C 1 0.00525 2.70650 15. RY*( 4) C 1 0.00154 3.42248 16. RY*( 5) C 1 0.00004 2.16116 17. RY*( 6) C 1 0.00000 1.70044 18. RY*( 7) C 1 0.00000 0.47748 19. RY*( 8) C 1 0.00000 0.47748 20. RY*( 9) C 1 0.00000 1.70044 21. RY*( 10) C 1 0.00000 2.21265 22. RY*( 1) O 2 0.00121 2.05974 23. RY*( 2) O 2 0.00116 1.04137 24. RY*( 3) O 2 0.00116 1.04137 25. RY*( 4) O 2 0.00009 2.33972 26. RY*( 5) O 2 0.00003 3.29613 27. RY*( 6) O 2 0.00000 1.72366 28. RY*( 7) O 2 0.00000 1.77962 29. RY*( 8) O 2 0.00000 1.77962 30. RY*( 9) O 2 0.00000 1.72366 31. RY*( 10) O 2 0.00000 1.52072 32. RY*( 1) O 3 0.00121 2.05974 33. RY*( 2) O 3 0.00109 1.04162 34. RY*( 3) O 3 0.00109 1.04162 35. RY*( 4) O 3 0.00009 2.33972 36. RY*( 5) O 3 0.00003 3.29613 37. RY*( 6) O 3 0.00000 1.72366 38. RY*( 7) O 3 0.00000 1.77962 39. RY*( 8) O 3 0.00000 1.77962 40. RY*( 9) O 3 0.00000 1.72366 41. RY*( 10) O 3 0.00000 1.52072 42. BD*( 1) C 1 - O 2 0.01618 0.64267 43. BD*( 2) C 1 - O 2 0.37908 -0.02222 19(g),13(g),28(g),24(g) 38(v) 44. BD*( 3) C 1 - O 2 0.37908 -0.02222 18(g),14(g),29(g),23(g) 39(v) 45. BD*( 1) C 1 - O 3 0.01618 0.64267 ------------------------------- Total Lewis 21.16696 ( 96.2134%) Valence non-Lewis 0.79051 ( 3.5932%) Rydberg non-Lewis 0.04253 ( 0.1933%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.1490 -1.1490 -0.0007 0.0015 0.0016 640.0252 Low frequencies --- 640.0252 1372.0210 2436.2677 Diagonal vibrational polarizability: 2.0180260 2.0180260 2.4747346 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 2 3 PIU PIU SGG Frequencies -- 640.0252 640.0252 1372.0210 Red. masses -- 12.8774 12.8774 15.9949 Frc consts -- 3.1079 3.1079 17.7400 IR Inten -- 30.7176 30.7176 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.88 0.00 0.88 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.33 0.00 -0.33 0.00 0.00 0.00 0.00 0.71 3 8 0.00 -0.33 0.00 -0.33 0.00 0.00 0.00 0.00 -0.71 4 SGU Frequencies -- 2436.2677 Red. masses -- 12.8774 Frc consts -- 45.0326 IR Inten -- 545.8151 Atom AN X Y Z 1 6 0.00 0.00 0.88 2 8 0.00 0.00 -0.33 3 8 0.00 0.00 -0.33 ------------------- - 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 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 43.98983 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 156.15540 156.15540 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.55466 Rotational constant (GHZ): 11.557341 Zero-point vibrational energy 30435.0 (Joules/Mol) 7.27415 (Kcal/Mol) Vibrational temperatures: 920.85 920.85 1974.03 3505.24 (Kelvin) Zero-point correction= 0.011592 (Hartree/Particle) Thermal correction to Energy= 0.014239 Thermal correction to Enthalpy= 0.015184 Thermal correction to Gibbs Free Energy= -0.009127 Sum of electronic and zero-point Energies= -188.569347 Sum of electronic and thermal Energies= -188.566700 Sum of electronic and thermal Enthalpies= -188.565756 Sum of electronic and thermal Free Energies= -188.590066 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.935 6.983 51.165 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.270 Rotational 0.592 1.987 13.103 Vibrational 7.454 2.015 0.792 Q Log10(Q) Ln(Q) Total Bot 0.157751D+05 4.197971 9.666185 Total V=0 0.338806D+10 9.529950 21.943522 Vib (Bot) 0.511814D-05 -5.290887 -12.182719 Vib (V=0) 0.109924D+01 0.041092 0.094618 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114679D+08 7.059484 16.255062 Rotational 0.268766D+03 2.429375 5.593842 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.000000304 3 8 0.000000000 0.000000000 0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000304 RMS 0.000000143 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000304 RMS 0.000000215 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 R2 A1 A2 R1 1.05975 R2 0.07969 1.05975 A1 0.00000 0.00000 0.16509 A2 0.00000 0.00000 0.00000 0.16509 ITU= 0 Eigenvalues --- 0.16509 0.16509 0.98006 1.13945 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.80D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 R2 2.20939 0.00000 0.00000 0.00000 0.00000 2.20939 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-8.124270D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1692 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1692 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-015|Freq|RB3LYP|6-31G(d,p)|C1O2|AMV301 8|06-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-31G(d,p) Freq||co2molecule||0,1|C,0.,0.,0.|O,0.,0.,1.1691592761|O, 0.,0.,-1.1691592761||Version=EM64W-G09RevD.01|State=1-SGG|HF=-188.5809 395|RMSD=3.812e-010|RMSF=1.434e-007|ZeroPoint=0.0115921|Thermal=0.0142 394|Dipole=0.,0.,0.|DipoleDeriv=0.524371,0.,0.,0.,0.524371,0.,0.,0.,2. 2103833,-0.2621855,0.,0.,0.,-0.2621855,0.,0.,0.,-1.1051916,-0.2621855, 0.,0.,0.,-0.2621855,0.,0.,0.,-1.1051916|Polar=7.6885265,0.,7.6885265,0 .,0.,22.0753493|PG=D*H [O(C1),C*(O1.O1)]|NImag=0||0.13527779,0.,0.1352 7779,0.,0.,1.96011866,-0.06763889,0.,0.,0.03381905,0.,-0.06763889,0.,0 .,0.03381905,0.,0.,-0.98005933,0.,0.,1.05975416,-0.06763889,0.,0.,0.03 381985,0.,0.,0.03381905,0.,-0.06763889,0.,0.,0.03381985,0.,0.,0.033819 05,0.,0.,-0.98005933,0.,0.,-0.07969483,0.,0.,1.05975416||0.,0.,0.,0.,0 .,0.00000030,0.,0.,-0.00000030|||@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 06 09:44:35 2019.