Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10288. 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:\downloads\Intro to Molecular Modelling 2\1styearlab\chl1718_co2_optuf_po p.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; ------- co2 opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.3871 1.23656 0. O 0.8713 1.23656 0. O -1.6871 1.23656 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2584 estimate D2E/DX2 ! ! R2 R(1,3) 1.3 estimate D2E/DX2 ! ! A1 L(2,1,3,-2,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-3,-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 -0.387097 1.236559 0.000000 2 8 0 0.871303 1.236559 0.000000 3 8 0 -1.687097 1.236559 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.258400 0.000000 3 O 1.300000 2.558400 0.000000 Stoichiometry CO2 Framework group C*V[C*(OCO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.015127 2 8 0 0.000000 0.000000 -1.273527 3 8 0 0.000000 0.000000 1.284873 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.6537723 9.6537723 Standard basis: 6-31G(d,p) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 52.9613177595 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 6.33D-03 NBF= 24 3 9 9 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 24 3 9 9 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1432295. 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) = -188.541972756 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0128 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.26137 -19.25301 -10.42120 -1.11616 -1.06793 Alpha occ. eigenvalues -- -0.58174 -0.51130 -0.47938 -0.47938 -0.36528 Alpha occ. eigenvalues -- -0.36528 Alpha virt. eigenvalues -- -0.03711 -0.03711 0.01767 0.37327 0.48498 Alpha virt. eigenvalues -- 0.48498 0.52628 0.59354 0.79160 0.86502 Alpha virt. eigenvalues -- 0.86502 0.92418 1.01401 1.01401 1.32294 Alpha virt. eigenvalues -- 1.34053 1.34053 1.43653 1.43653 1.73586 Alpha virt. eigenvalues -- 1.73586 1.80999 1.94125 1.94125 1.98263 Alpha virt. eigenvalues -- 1.98263 2.36063 2.75782 2.75782 2.78281 Alpha virt. eigenvalues -- 2.95405 3.61157 4.23348 4.33694 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.26137 -19.25301 -10.42120 -1.11616 -1.06793 1 1 C 1S -0.00003 -0.00002 0.99297 -0.13085 -0.03842 2 2S 0.00059 0.00058 0.04663 0.26797 0.07941 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 -0.00014 0.00026 -0.00027 -0.09385 0.26597 6 3S -0.00267 -0.00215 -0.00292 0.06160 0.02347 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 0.00437 -0.00420 -0.00049 0.01620 -0.04733 10 4XX -0.00008 -0.00005 -0.00965 -0.02368 -0.00628 11 4YY -0.00008 -0.00005 -0.00965 -0.02368 -0.00628 12 4ZZ -0.00114 -0.00082 -0.00679 0.03254 0.01043 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 0.99278 0.00073 -0.00012 -0.17510 0.10028 17 2S 0.02534 0.00053 0.00018 0.38957 -0.22181 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 0.00120 0.00021 -0.00034 0.14168 -0.07202 21 3S 0.01465 -0.00321 -0.00195 0.36049 -0.23375 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 0.00189 -0.00041 -0.00215 0.05875 -0.02501 25 4XX -0.00815 0.00031 0.00029 -0.00799 0.00478 26 4YY -0.00815 0.00031 0.00029 -0.00799 0.00478 27 4ZZ -0.00755 0.00069 -0.00095 0.01086 -0.00358 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 -0.00048 0.99281 -0.00011 -0.08378 -0.18486 32 2S 0.00045 0.02536 0.00006 0.18788 0.41184 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 -0.00023 -0.00107 0.00032 -0.06826 -0.13273 36 3S -0.00304 0.01389 -0.00067 0.16318 0.41197 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 0.00033 -0.00165 0.00169 -0.03401 -0.05661 40 4XX 0.00029 -0.00804 0.00019 -0.00399 -0.00845 41 4YY 0.00029 -0.00804 0.00019 -0.00399 -0.00845 42 4ZZ 0.00078 -0.00762 -0.00108 0.00728 0.00921 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 O O O O O Eigenvalues -- -0.58174 -0.51130 -0.47938 -0.47938 -0.36528 1 1 C 1S 0.14526 0.01163 0.00000 0.00000 0.00000 2 2S -0.35475 -0.02715 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.38731 0.00000 4 2PY 0.00000 0.00000 0.38731 0.00000 0.02339 5 2PZ 0.01720 -0.36995 0.00000 0.00000 0.00000 6 3S -0.26248 -0.03571 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.18025 0.00000 8 3PY 0.00000 0.00000 0.18025 0.00000 0.02009 9 3PZ -0.00287 -0.01414 0.00000 0.00000 0.00000 10 4XX 0.01310 0.00014 0.00000 0.00000 0.00000 11 4YY 0.01310 0.00014 0.00000 0.00000 0.00000 12 4ZZ 0.01222 -0.00040 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 -0.00536 0.00000 15 4YZ 0.00000 0.00000 -0.00536 0.00000 0.05001 16 2 O 1S -0.10004 0.06074 0.00000 0.00000 0.00000 17 2S 0.22541 -0.13239 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.39288 0.00000 19 2PY 0.00000 0.00000 0.39288 0.00000 -0.43985 20 2PZ -0.32965 0.37411 0.00000 0.00000 0.00000 21 3S 0.36115 -0.23576 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.22821 0.00000 23 3PY 0.00000 0.00000 0.22821 0.00000 -0.31080 24 3PZ -0.16341 0.18708 0.00000 0.00000 0.00000 25 4XX 0.00087 -0.00139 0.00000 0.00000 0.00000 26 4YY 0.00087 -0.00139 0.00000 0.00000 0.00000 27 4ZZ -0.02897 0.02157 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 0.02815 0.00000 30 4YZ 0.00000 0.00000 0.02815 0.00000 -0.01922 31 3 O 1S -0.08937 -0.07366 0.00000 0.00000 0.00000 32 2S 0.20117 0.16086 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.31666 0.00000 34 2PY 0.00000 0.00000 0.31666 0.00000 0.50196 35 2PZ 0.27197 0.40279 0.00000 0.00000 0.00000 36 3S 0.32068 0.28155 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.18171 0.00000 38 3PY 0.00000 0.00000 0.18171 0.00000 0.34809 39 3PZ 0.13611 0.20356 0.00000 0.00000 0.00000 40 4XX 0.00018 0.00046 0.00000 0.00000 0.00000 41 4YY 0.00018 0.00046 0.00000 0.00000 0.00000 42 4ZZ -0.02569 -0.02372 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 -0.02348 0.00000 45 4YZ 0.00000 0.00000 -0.02348 0.00000 -0.02291 11 12 13 14 15 O V V V V Eigenvalues -- -0.36528 -0.03711 -0.03711 0.01767 0.37327 1 1 C 1S 0.00000 0.00000 0.00000 -0.13458 -0.00987 2 2S 0.00000 0.00000 0.00000 0.17166 0.05561 3 2PX 0.02339 0.60291 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.60291 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.02625 0.12141 6 3S 0.00000 0.00000 0.00000 1.61011 -0.24113 7 3PX 0.02009 0.50291 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.50291 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.01985 3.82710 10 4XX 0.00000 0.00000 0.00000 0.02110 0.00521 11 4YY 0.00000 0.00000 0.00000 0.02110 0.00521 12 4ZZ 0.00000 0.00000 0.00000 -0.07440 -0.01089 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.05001 0.00105 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00105 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.06344 -0.10511 17 2S 0.00000 0.00000 0.00000 -0.16329 0.08819 18 2PX -0.43985 -0.36821 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.36821 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.35062 -0.05422 21 3S 0.00000 0.00000 0.00000 -0.57415 2.66717 22 3PX -0.31080 -0.34233 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.34233 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.46158 1.00923 25 4XX 0.00000 0.00000 0.00000 0.00843 -0.07080 26 4YY 0.00000 0.00000 0.00000 0.00843 -0.07080 27 4ZZ 0.00000 0.00000 0.00000 -0.01189 0.01978 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.01922 0.01225 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01225 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 0.00000 0.06352 0.10228 32 2S 0.00000 0.00000 0.00000 -0.16983 -0.09020 33 2PX 0.50196 -0.35703 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.35703 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.38709 -0.00969 36 3S 0.00000 0.00000 0.00000 -0.52688 -2.45766 37 3PX 0.34809 -0.32517 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.32517 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.48372 0.96709 40 4XX 0.00000 0.00000 0.00000 0.00581 0.06428 41 4YY 0.00000 0.00000 0.00000 0.00581 0.06428 42 4ZZ 0.00000 0.00000 0.00000 -0.01407 -0.00201 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.02291 -0.01224 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.01224 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.48498 0.48498 0.52628 0.59354 0.79160 1 1 C 1S 0.00000 0.00000 0.07445 0.02164 -0.03866 2 2S 0.00000 0.00000 -1.32650 -0.34804 -0.68853 3 2PX 0.00000 -0.95397 0.00000 0.00000 0.00000 4 2PY -0.95397 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.27637 1.12057 0.00849 6 3S 0.00000 0.00000 2.02022 0.39193 0.07596 7 3PX 0.00000 1.28754 0.00000 0.00000 0.00000 8 3PY 1.28754 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.33461 -0.45189 -0.02643 10 4XX 0.00000 0.00000 -0.10400 -0.03130 0.02199 11 4YY 0.00000 0.00000 -0.10400 -0.03130 0.02199 12 4ZZ 0.00000 0.00000 0.13630 0.04452 -0.34462 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00110 0.00000 0.00000 0.00000 15 4YZ 0.00110 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00312 -0.04838 -0.00787 17 2S 0.00000 0.00000 -0.08895 0.22025 0.42384 18 2PX 0.00000 -0.13122 0.00000 0.00000 0.00000 19 2PY -0.13122 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.19648 0.35061 -0.44663 21 3S 0.00000 0.00000 -0.20822 -0.12240 -0.53585 22 3PX 0.00000 -0.12739 0.00000 0.00000 0.00000 23 3PY -0.12739 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.32425 0.35395 0.92681 25 4XX 0.00000 0.00000 0.00278 0.07462 0.14863 26 4YY 0.00000 0.00000 0.00278 0.07462 0.14863 27 4ZZ 0.00000 0.00000 -0.15151 -0.12391 0.21211 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.05371 0.00000 0.00000 0.00000 30 4YZ -0.05371 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 -0.00540 0.04047 -0.01108 32 2S 0.00000 0.00000 -0.03134 -0.23518 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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 1.99192 2 2S 0.75536 3 2PX 0.51030 4 2PY 0.51030 5 2PZ 0.74709 6 3S 0.25845 7 3PX 0.26177 8 3PY 0.26177 9 3PZ -0.08759 10 4XX -0.03181 11 4YY -0.03181 12 4ZZ 0.04104 13 4XY 0.00000 14 4XZ 0.03565 15 4YZ 0.03565 16 2 O 1S 1.99270 17 2S 0.94293 18 2PX 0.96945 19 2PY 0.96945 20 2PZ 0.84148 21 3S 1.02435 22 3PX 0.60490 23 3PY 0.60490 24 3PZ 0.40612 25 4XX -0.01066 26 4YY -0.01066 27 4ZZ 0.00501 28 4XY 0.00000 29 4XZ 0.00946 30 4YZ 0.00946 31 3 O 1S 1.99278 32 2S 0.94672 33 2PX 0.97953 34 2PY 0.97953 35 2PZ 0.79689 36 3S 1.03821 37 3PX 0.62062 38 3PY 0.62062 39 3PZ 0.40788 40 4XX -0.01145 41 4YY -0.01145 42 4ZZ 0.00647 43 4XY 0.00000 44 4XZ 0.00833 45 4YZ 0.00833 Condensed to atoms (all electrons): 1 2 3 1 C 4.305202 0.490052 0.462830 2 O 0.490052 7.893112 -0.024274 3 O 0.462830 -0.024274 7.944472 Mulliken charges: 1 1 C 0.741917 2 O -0.358889 3 O -0.383028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.741917 2 O -0.358889 3 O -0.383028 Electronic spatial extent (au): = 129.9652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1848 Tot= 0.1848 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9336 YY= -14.9336 ZZ= -19.1756 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4140 YY= 1.4140 ZZ= -2.8280 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.2034 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1228 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1228 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.0837 YYYY= -11.0837 ZZZZ= -116.8209 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.6946 XXZZ= -21.2245 YYZZ= -21.2245 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.296131775946D+01 E-N=-5.483702087495D+02 KE= 1.861529997778D+02 Symmetry A1 KE= 1.692535052656D+02 Symmetry A2 KE= 1.788592822513D-50 Symmetry B1 KE= 8.449747256088D+00 Symmetry B2 KE= 8.449747256088D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.261367 29.031803 2 O -19.253014 29.033586 3 O -10.421200 15.892202 4 O -1.116158 2.668839 5 O -1.067930 2.779817 6 O -0.581740 2.686979 7 O -0.511301 2.533527 8 O -0.479385 1.801577 9 O -0.479385 1.801577 10 O -0.365277 2.423297 11 O -0.365277 2.423297 12 V -0.037112 2.369127 13 V -0.037112 2.369127 14 V 0.017674 2.614008 15 V 0.373265 1.492102 16 V 0.484975 1.873791 17 V 0.484975 1.873791 18 V 0.526281 2.464567 19 V 0.593536 3.654658 20 V 0.791596 2.327916 21 V 0.865021 3.455697 22 V 0.865021 3.455697 23 V 0.924184 3.565204 24 V 1.014013 3.324320 25 V 1.014013 3.324320 26 V 1.322935 2.368140 27 V 1.340527 2.606720 28 V 1.340527 2.606720 29 V 1.436527 2.587859 30 V 1.436527 2.587859 31 V 1.735856 2.800814 32 V 1.735856 2.800814 33 V 1.809990 3.131012 34 V 1.941252 3.082814 35 V 1.941252 3.082814 36 V 1.982626 3.308238 37 V 1.982626 3.308238 38 V 2.360631 4.659198 39 V 2.757822 4.097515 40 V 2.757822 4.097515 41 V 2.782814 5.156289 42 V 2.954046 5.575806 43 V 3.611568 9.917582 44 V 4.233475 9.953813 45 V 4.336939 11.917324 Total kinetic energy from orbitals= 1.861529997778D+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: co2 opt 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) 1.99986 -10.34111 2 C 1 S Val( 2S) 0.79654 -0.30900 3 C 1 S Ryd( 4S) 0.00131 2.17838 4 C 1 S Ryd( 3S) 0.00011 2.04490 5 C 1 px Val( 2p) 0.73787 -0.18588 6 C 1 px Ryd( 3p) 0.00099 0.48806 7 C 1 py Val( 2p) 0.73787 -0.18588 8 C 1 py Ryd( 3p) 0.00099 0.48806 9 C 1 pz Val( 2p) 0.69047 0.04151 10 C 1 pz Ryd( 3p) 0.02502 0.55762 11 C 1 dxy Ryd( 3d) 0.00000 1.61022 12 C 1 dxz Ryd( 3d) 0.00575 2.07030 13 C 1 dyz Ryd( 3d) 0.00575 2.07030 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.61022 15 C 1 dz2 Ryd( 3d) 0.00173 2.85743 16 O 2 S Cor( 1S) 1.99982 -19.03784 17 O 2 S Val( 2S) 1.77535 -0.99657 18 O 2 S Ryd( 3S) 0.00123 1.87800 19 O 2 S Ryd( 4S) 0.00005 3.35852 20 O 2 px Val( 2p) 1.61113 -0.33923 21 O 2 px Ryd( 3p) 0.00084 0.93684 22 O 2 py Val( 2p) 1.61113 -0.33923 23 O 2 py Ryd( 3p) 0.00084 0.93684 24 O 2 pz Val( 2p) 1.47982 -0.37829 25 O 2 pz Ryd( 3p) 0.00058 1.05211 26 O 2 dxy Ryd( 3d) 0.00000 1.74637 27 O 2 dxz Ryd( 3d) 0.00307 2.00069 28 O 2 dyz Ryd( 3d) 0.00307 2.00069 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.74637 30 O 2 dz2 Ryd( 3d) 0.00125 2.79868 31 O 3 S Cor( 1S) 1.99984 -19.04508 32 O 3 S Val( 2S) 1.79631 -0.98871 33 O 3 S Ryd( 3S) 0.00086 1.83585 34 O 3 S Ryd( 4S) 0.00004 3.48202 35 O 3 px Val( 2p) 1.63684 -0.32988 36 O 3 px Ryd( 3p) 0.00071 0.94186 37 O 3 py Val( 2p) 1.63684 -0.32988 38 O 3 py Ryd( 3p) 0.00071 0.94186 39 O 3 pz Val( 2p) 1.42821 -0.35722 40 O 3 pz Ryd( 3p) 0.00039 1.03939 41 O 3 dxy Ryd( 3d) 0.00000 1.75705 42 O 3 dxz Ryd( 3d) 0.00279 1.98046 43 O 3 dyz Ryd( 3d) 0.00279 1.98046 44 O 3 dx2y2 Ryd( 3d) 0.00000 1.75705 45 O 3 dz2 Ryd( 3d) 0.00122 2.75564 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 0.99573 1.99986 2.96276 0.04164 5.00427 O 2 -0.48818 1.99982 6.47743 0.01093 8.48818 O 3 -0.50755 1.99984 6.49820 0.00952 8.50755 ======================================================================= * Total * 0.00000 5.99952 15.93839 0.06210 22.00000 Natural Population -------------------------------------------------------- Core 5.99952 ( 99.9920% of 6) Valence 15.93839 ( 99.6149% of 16) Natural Minimal Basis 21.93790 ( 99.7177% of 22) Natural Rydberg Basis 0.06210 ( 0.2823% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.80)2p( 2.17)3p( 0.03)3d( 0.01) O 2 [core]2S( 1.78)2p( 4.70)3d( 0.01) O 3 [core]2S( 1.80)2p( 4.70)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 21.21096 0.78904 3 4 0 4 2 2 0.87 2(2) 1.90 21.15986 0.84014 3 4 0 4 2 2 0.92 3(3) 1.90 21.21096 0.78904 3 4 0 4 2 2 0.87 4(1) 1.80 21.21096 0.78904 3 4 0 4 2 2 0.87 5(2) 1.80 21.15986 0.84014 3 4 0 4 2 2 0.92 6(3) 1.80 21.21096 0.78904 3 4 0 4 2 2 0.87 7(1) 1.70 21.21096 0.78904 3 4 0 4 2 2 0.87 8(2) 1.70 21.15986 0.84014 3 4 0 4 2 2 0.92 9(3) 1.70 21.21096 0.78904 3 4 0 4 2 2 0.87 10(1) 1.60 20.44080 1.55920 3 2 0 6 0 2 0.92 11(2) 1.60 20.44080 1.55920 3 2 0 6 0 2 0.92 12(1) 1.50 20.44080 1.55920 3 2 0 6 0 2 0.92 13(2) 1.50 20.44080 1.55920 3 2 0 6 0 2 0.92 14(1) 1.90 21.21096 0.78904 3 4 0 4 2 2 0.87 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99951 ( 99.992% of 6) Valence Lewis 15.21144 ( 95.072% of 16) ================== ============================ Total Lewis 21.21096 ( 96.413% of 22) ----------------------------------------------------- Valence non-Lewis 0.74364 ( 3.380% of 22) Rydberg non-Lewis 0.04540 ( 0.206% of 22) ================== ============================ Total non-Lewis 0.78904 ( 3.587% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99833) BD ( 1) C 1 - O 2 ( 35.88%) 0.5990* C 1 s( 49.13%)p 1.03( 50.76%)d 0.00( 0.10%) 0.0000 0.7009 -0.0067 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.7085 -0.0754 0.0000 0.0000 0.0000 0.0000 0.0320 ( 64.12%) 0.8007* O 2 s( 28.44%)p 2.51( 71.47%)d 0.00( 0.09%) 0.0000 0.5327 -0.0256 -0.0018 0.0000 0.0000 0.0000 0.0000 0.8454 0.0106 0.0000 0.0000 0.0000 0.0000 0.0296 2. (1.99929) BD ( 2) C 1 - O 2 ( 23.36%) 0.4833* C 1 s( 0.00%)p 1.00( 99.48%)d 0.01( 0.52%) 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0304 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0718 0.0000 0.0000 0.0000 ( 76.64%) 0.8755* O 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.9990 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0437 0.0000 0.0000 0.0000 3. (1.99929) BD ( 3) C 1 - O 2 ( 23.36%) 0.4833* C 1 s( 0.00%)p 1.00( 99.48%)d 0.01( 0.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0304 0.0000 0.0000 0.0000 0.0000 -0.0718 0.0000 0.0000 ( 76.64%) 0.8755* O 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0031 0.0000 0.0000 0.0000 0.0000 0.0437 0.0000 0.0000 4. (1.99818) BD ( 1) C 1 - O 3 ( 37.43%) 0.6118* C 1 s( 50.69%)p 0.97( 49.23%)d 0.00( 0.09%) 0.0000 -0.7119 0.0003 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.6978 -0.0726 0.0000 0.0000 0.0000 0.0000 -0.0296 ( 62.57%) 0.7910* O 3 s( 24.24%)p 3.12( 75.67%)d 0.00( 0.09%) 0.0000 -0.4918 0.0230 0.0011 0.0000 0.0000 0.0000 0.0000 0.8698 0.0071 0.0000 0.0000 0.0000 0.0000 -0.0298 5. (1.99986) 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. (1.99982) 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. (1.99983) 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. (1.96857) LP ( 1) O 2 s( 71.62%)p 0.40( 28.38%)d 0.00( 0.00%) -0.0005 0.8462 0.0109 0.0006 0.0000 0.0000 0.0000 0.0000 -0.5327 0.0057 0.0000 0.0000 0.0000 0.0000 -0.0067 9. (1.96851) LP ( 1) O 3 s( 75.80%)p 0.32( 24.20%)d 0.00( 0.00%) -0.0004 0.8706 0.0085 0.0003 0.0000 0.0000 0.0000 0.0000 0.4919 -0.0052 0.0000 0.0000 0.0000 0.0000 -0.0047 10. (1.63964) 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 -0.0413 0.0000 0.0000 0.0000 11. (1.63964) 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 -0.0413 0.0000 0.0000 12. (0.02129) RY*( 1) C 1 s( 0.21%)p99.99( 99.79%)d 0.01( 0.00%) 0.0000 0.0014 0.0091 0.0443 0.0000 0.0000 0.0000 0.0000 -0.1050 0.9934 0.0000 0.0000 0.0000 0.0000 -0.0043 13. (0.00913) RY*( 2) C 1 s( 0.00%)p 1.00( 1.18%)d83.51( 98.82%) 0.0000 0.0000 0.0000 0.0000 0.0690 -0.0841 0.0000 0.0000 0.0000 0.0000 0.0000 0.9941 0.0000 0.0000 0.0000 14. (0.00913) RY*( 3) C 1 s( 0.00%)p 1.00( 1.18%)d83.51( 98.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0690 -0.0841 0.0000 0.0000 0.0000 0.0000 0.9941 0.0000 0.0000 15. (0.00170) RY*( 4) C 1 s( 77.55%)p 0.00( 0.01%)d 0.29( 22.44%) 0.0000 0.0249 0.8801 -0.0172 0.0000 0.0000 0.0000 0.0000 -0.0038 -0.0098 0.0000 0.0000 0.0000 0.0000 -0.4737 16. (0.00003) RY*( 5) C 1 s( 78.26%)p 0.00( 0.15%)d 0.28( 21.59%) 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( 99.33%)d 0.01( 0.67%) 19. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 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( 44.16%)p 0.00( 0.06%)d 1.26( 55.78%) 22. (0.00087) RY*( 1) O 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0037 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0137 0.0000 0.0000 0.0000 23. (0.00087) RY*( 2) O 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 0.9999 0.0000 0.0000 0.0000 0.0000 0.0137 0.0000 0.0000 24. (0.00046) RY*( 3) O 2 s( 22.92%)p 3.19( 73.02%)d 0.18( 4.06%) 0.0000 0.0088 0.4374 -0.1944 0.0000 0.0000 0.0000 0.0000 0.0110 -0.8544 0.0000 0.0000 0.0000 0.0000 0.2014 25. (0.00006) RY*( 4) O 2 s( 53.85%)p 0.09( 5.00%)d 0.76( 41.15%) 26. (0.00003) RY*( 5) O 2 s( 28.95%)p 0.58( 16.67%)d 1.88( 54.38%) 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( 0.21%)d99.99( 99.79%) 29. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 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( 94.22%)p 0.06( 5.45%)d 0.00( 0.32%) 32. (0.00071) RY*( 1) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0046 0.0000 0.0000 0.0000 33. (0.00071) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0046 0.0000 0.0000 34. (0.00031) RY*( 3) O 3 s( 6.78%)p12.21( 82.84%)d 1.53( 10.37%) 0.0000 0.0048 0.2342 -0.1138 0.0000 0.0000 0.0000 0.0000 0.0002 0.9102 0.0000 0.0000 0.0000 0.0000 0.3221 35. (0.00008) RY*( 4) O 3 s( 48.08%)p 0.01( 0.60%)d 1.07( 51.32%) 36. (0.00002) RY*( 5) O 3 s( 51.73%)p 0.24( 12.36%)d 0.69( 35.91%) 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( 0.17%)d99.99( 99.83%) 39. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 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( 93.37%)p 0.05( 4.33%)d 0.02( 2.31%) 42. (0.02203) BD*( 1) C 1 - O 2 ( 64.12%) 0.8007* C 1 s( 49.13%)p 1.03( 50.76%)d 0.00( 0.10%) 0.0000 0.7009 -0.0067 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.7085 -0.0754 0.0000 0.0000 0.0000 0.0000 0.0320 ( 35.88%) -0.5990* O 2 s( 28.44%)p 2.51( 71.47%)d 0.00( 0.09%) 0.0000 0.5327 -0.0256 -0.0018 0.0000 0.0000 0.0000 0.0000 0.8454 0.0106 0.0000 0.0000 0.0000 0.0000 0.0296 43. (0.35036) BD*( 2) C 1 - O 2 ( 76.64%) 0.8755* C 1 s( 0.00%)p 1.00( 99.48%)d 0.01( 0.52%) 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0304 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0718 0.0000 0.0000 0.0000 ( 23.36%) -0.4833* O 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.9990 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0437 0.0000 0.0000 0.0000 44. (0.35036) BD*( 3) C 1 - O 2 ( 76.64%) 0.8755* C 1 s( 0.00%)p 1.00( 99.48%)d 0.01( 0.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9970 -0.0304 0.0000 0.0000 0.0000 0.0000 -0.0718 0.0000 0.0000 ( 23.36%) -0.4833* O 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0031 0.0000 0.0000 0.0000 0.0000 0.0437 0.0000 0.0000 45. (0.02089) BD*( 1) C 1 - O 3 ( 62.57%) 0.7910* C 1 s( 50.69%)p 0.97( 49.23%)d 0.00( 0.09%) 0.0000 -0.7119 0.0003 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.6978 -0.0726 0.0000 0.0000 0.0000 0.0000 -0.0296 ( 37.43%) -0.6118* O 3 s( 24.24%)p 3.12( 75.67%)d 0.00( 0.09%) 0.0000 -0.4918 0.0230 0.0011 0.0000 0.0000 0.0000 0.0000 0.8698 0.0071 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 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - O 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 8. LP ( 1) O 2 -- -- 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 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 44. BD*( 3) C 1 - O 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 12. RY*( 1) C 1 1.02 1.60 0.036 2. BD ( 2) C 1 - O 2 / 32. RY*( 1) O 3 0.62 1.39 0.026 2. BD ( 2) C 1 - O 2 / 43. BD*( 2) C 1 - O 2 1.27 0.37 0.021 3. BD ( 3) C 1 - O 2 / 33. RY*( 2) O 3 0.62 1.39 0.026 3. BD ( 3) C 1 - O 2 / 44. BD*( 3) C 1 - O 2 1.27 0.37 0.021 4. BD ( 1) C 1 - O 3 / 12. RY*( 1) C 1 0.97 1.53 0.035 6. CR ( 1) O 2 / 12. RY*( 1) C 1 4.59 19.59 0.269 6. CR ( 1) O 2 / 45. BD*( 1) C 1 - O 3 2.82 19.40 0.210 7. CR ( 1) O 3 / 12. RY*( 1) C 1 3.88 19.60 0.247 7. CR ( 1) O 3 / 42. BD*( 1) C 1 - O 2 3.08 19.47 0.220 8. LP ( 1) O 2 / 12. RY*( 1) C 1 11.54 1.39 0.113 8. LP ( 1) O 2 / 15. RY*( 4) C 1 1.02 3.59 0.054 8. LP ( 1) O 2 / 16. RY*( 5) C 1 0.72 3.19 0.043 8. LP ( 1) O 2 / 42. BD*( 1) C 1 - O 2 0.57 1.27 0.024 8. LP ( 1) O 2 / 45. BD*( 1) C 1 - O 3 13.36 1.20 0.113 9. LP ( 1) O 3 / 12. RY*( 1) C 1 9.46 1.41 0.103 9. LP ( 1) O 3 / 15. RY*( 4) C 1 0.81 3.60 0.048 9. LP ( 1) O 3 / 16. RY*( 5) C 1 0.64 3.21 0.041 9. LP ( 1) O 3 / 24. RY*( 3) O 2 0.52 2.84 0.035 9. LP ( 1) O 3 / 42. BD*( 1) C 1 - O 2 14.93 1.28 0.124 9. LP ( 1) O 3 / 45. BD*( 1) C 1 - O 3 0.69 1.21 0.026 10. LP ( 2) O 3 / 13. RY*( 2) C 1 4.16 2.38 0.098 10. LP ( 2) O 3 / 19. RY*( 8) C 1 1.02 0.83 0.029 10. LP ( 2) O 3 / 38. RY*( 7) O 3 0.85 2.31 0.044 10. LP ( 2) O 3 / 43. BD*( 2) C 1 - O 2 89.60 0.26 0.136 11. LP ( 3) O 3 / 14. RY*( 3) C 1 4.16 2.38 0.098 11. LP ( 3) O 3 / 18. RY*( 7) C 1 1.02 0.83 0.029 11. LP ( 3) O 3 / 39. RY*( 8) O 3 0.85 2.31 0.044 11. LP ( 3) O 3 / 44. BD*( 3) C 1 - O 2 89.60 0.26 0.136 43. BD*( 2) C 1 - O 2 / 13. RY*( 2) C 1 3.66 2.12 0.186 43. BD*( 2) C 1 - O 2 / 19. RY*( 8) C 1 0.69 0.58 0.043 43. BD*( 2) C 1 - O 2 / 22. RY*( 1) O 2 0.89 1.01 0.064 43. BD*( 2) C 1 - O 2 / 28. RY*( 7) O 2 0.98 2.08 0.096 44. BD*( 3) C 1 - O 2 / 14. RY*( 3) C 1 3.66 2.12 0.186 44. BD*( 3) C 1 - O 2 / 18. RY*( 7) C 1 0.69 0.58 0.043 44. BD*( 3) C 1 - O 2 / 23. RY*( 2) O 2 0.89 1.01 0.064 44. BD*( 3) C 1 - O 2 / 29. RY*( 8) O 2 0.98 2.08 0.096 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO2) 1. BD ( 1) C 1 - O 2 1.99833 -1.05317 12(g) 2. BD ( 2) C 1 - O 2 1.99929 -0.44380 43(g),32(v) 3. BD ( 3) C 1 - O 2 1.99929 -0.44380 44(g),33(v) 4. BD ( 1) C 1 - O 3 1.99818 -0.98407 12(g) 5. CR ( 1) C 1 1.99986 -10.34116 6. CR ( 1) O 2 1.99982 -19.03936 12(v),45(v) 7. CR ( 1) O 3 1.99983 -19.04650 12(v),42(v) 8. LP ( 1) O 2 1.96857 -0.84255 45(v),12(v),15(v),16(v) 42(g) 9. LP ( 1) O 3 1.96851 -0.85556 42(v),12(v),15(v),45(g) 16(v),24(r) 10. LP ( 2) O 3 1.63964 -0.33026 43(v),13(v),19(v),38(g) 11. LP ( 3) O 3 1.63964 -0.33026 44(v),14(v),18(v),39(g) 12. RY*( 1) C 1 0.02129 0.54982 13. RY*( 2) C 1 0.00913 2.04763 14. RY*( 3) C 1 0.00913 2.04763 15. RY*( 4) C 1 0.00170 2.74333 16. RY*( 5) C 1 0.00003 2.35219 17. RY*( 6) C 1 0.00000 1.61022 18. RY*( 7) C 1 0.00000 0.50304 19. RY*( 8) C 1 0.00000 0.50304 20. RY*( 9) C 1 0.00000 1.61022 21. RY*( 10) C 1 0.00000 1.96569 22. RY*( 1) O 2 0.00087 0.93552 23. RY*( 2) O 2 0.00087 0.93552 24. RY*( 3) O 2 0.00046 1.98623 25. RY*( 4) O 2 0.00006 2.22822 26. RY*( 5) O 2 0.00003 2.62703 27. RY*( 6) O 2 0.00000 1.74637 28. RY*( 7) O 2 0.00000 2.00211 29. RY*( 8) O 2 0.00000 2.00211 30. RY*( 9) O 2 0.00000 1.74637 31. RY*( 10) O 2 0.00000 2.24158 32. RY*( 1) O 3 0.00071 0.94147 33. RY*( 2) O 3 0.00071 0.94147 34. RY*( 3) O 3 0.00031 1.68955 35. RY*( 4) O 3 0.00008 2.42976 36. RY*( 5) O 3 0.00002 2.89043 37. RY*( 6) O 3 0.00000 1.75705 38. RY*( 7) O 3 0.00000 1.98123 39. RY*( 8) O 3 0.00000 1.98123 40. RY*( 9) O 3 0.00000 1.75705 41. RY*( 10) O 3 0.00000 2.09900 42. BD*( 1) C 1 - O 2 0.02203 0.42650 43. BD*( 2) C 1 - O 2 0.35036 -0.07374 13(g),28(g),22(g),19(g) 44. BD*( 3) C 1 - O 2 0.35036 -0.07374 14(g),29(g),23(g),18(g) 45. BD*( 1) C 1 - O 3 0.02089 0.35925 ------------------------------- Total Lewis 21.21096 ( 96.4134%) Valence non-Lewis 0.74364 ( 3.3802%) Rydberg non-Lewis 0.04540 ( 0.2064%) ------------------------------- 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 -0.030095021 0.000000000 0.000000000 2 8 -0.145552523 0.000000000 0.000000000 3 8 0.175647544 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.175647544 RMS 0.076698042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.175647544 RMS 0.114058753 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 0.80209 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 0.80209 RFO step: Lambda=-6.61969884D-02 EMin= 3.01458860D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13014544 RMS(Int)= 0.01898171 Iteration 2 RMS(Cart)= 0.01549850 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37803 -0.14555 0.00000 -0.16763 -0.16763 2.21040 R2 2.45664 -0.17565 0.00000 -0.23796 -0.23796 2.21868 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 0.175648 0.000450 NO RMS Force 0.114059 0.000300 NO Maximum Displacement 0.214520 0.001800 NO RMS Displacement 0.144117 0.001200 NO Predicted change in Energy=-3.590283D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399503 1.236559 0.000000 2 8 0 0.770190 1.236559 0.000000 3 8 0 -1.573578 1.236559 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.169693 0.000000 3 O 1.174075 2.343768 0.000000 Stoichiometry CO2 Framework group C*V[C*(OCO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.001594 2 8 0 0.000000 0.000000 -1.171286 3 8 0 0.000000 0.000000 1.172482 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5036485 11.5036485 Standard basis: 6-31G(d,p) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.7999697325 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 5.66D-03 NBF= 24 3 9 9 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 24 3 9 9 Initial guess from the checkpoint file: "H:\downloads\Intro to Molecular Modelling 2\1styearlab\chl1718_co2_optuf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1432295. 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) = -188.580892968 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0090 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 -0.007951516 0.000000000 0.000000000 2 8 -0.001802790 0.000000000 0.000000000 3 8 0.009754306 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009754306 RMS 0.004237703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009754306 RMS 0.004959752 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= -3.89D-02 DEPred=-3.59D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 5.0454D-01 8.7324D-01 Trust test= 1.08D+00 RLast= 2.91D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.82875 R2 0.02028 0.68285 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 0.68009 0.83151 RFO step: Lambda=-3.00672815D-05 EMin= 3.01458860D-02 Quartic linear search produced a step of 0.02805. Iteration 1 RMS(Cart)= 0.00440336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21040 -0.00180 -0.00470 0.00480 0.00009 2.21049 R2 2.21868 -0.00975 -0.00668 -0.00416 -0.01083 2.20785 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 0.009754 0.000450 NO RMS Force 0.004960 0.000300 NO Maximum Displacement 0.007190 0.001800 NO RMS Displacement 0.004403 0.001200 NO Predicted change in Energy=-6.544711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401430 1.236559 0.000000 2 8 0 0.768313 1.236559 0.000000 3 8 0 -1.569773 1.236559 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.169743 0.000000 3 O 1.168343 2.338085 0.000000 Stoichiometry CO2 Framework group C*V[C*(OCO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000509 2 8 0 0.000000 0.000000 -1.169234 3 8 0 0.000000 0.000000 1.168852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5596437 11.5596437 Standard basis: 6-31G(d,p) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.9403115139 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 5.64D-03 NBF= 24 3 9 9 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 24 3 9 9 Initial guess from the checkpoint file: "H:\downloads\Intro to Molecular Modelling 2\1styearlab\chl1718_co2_optuf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=1432295. 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) = -188.580937679 A.U. after 9 cycles NFock= 9 Conv=0.14D-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 0.002595591 0.000000000 0.000000000 2 8 -0.001043665 0.000000000 0.000000000 3 8 -0.001551925 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002595591 RMS 0.001066396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001551925 RMS 0.000935108 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= -4.47D-05 DEPred=-6.54D-05 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 8.4853D-01 3.2500D-02 Trust test= 6.83D-01 RLast= 1.08D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.83079 R2 0.07732 1.04436 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 0.80573 1.06942 RFO step: Lambda=-1.59113042D-06 EMin= 3.01458860D-02 Quartic linear search produced a step of -0.13574. Iteration 1 RMS(Cart)= 0.00060799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21049 -0.00104 -0.00001 -0.00139 -0.00140 2.20909 R2 2.20785 0.00155 0.00147 0.00009 0.00156 2.20941 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 0.001552 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.000988 0.001800 YES RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-1.966165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400907 1.236559 0.000000 2 8 0 0.768094 1.236559 0.000000 3 8 0 -1.570077 1.236559 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.169001 0.000000 3 O 1.169170 2.338171 0.000000 Stoichiometry CO2 Framework group C*V[C*(OCO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.000061 2 8 0 0.000000 0.000000 -1.169063 3 8 0 0.000000 0.000000 1.169109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5587958 11.5587958 Standard basis: 6-31G(d,p) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.9381683447 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 5.64D-03 NBF= 24 3 9 9 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 24 3 9 9 Initial guess from the checkpoint file: "H:\downloads\Intro to Molecular Modelling 2\1styearlab\chl1718_co2_optuf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=1432295. 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) = -188.580939404 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 -0.000313013 0.000000000 0.000000000 2 8 0.000314762 0.000000000 0.000000000 3 8 -0.000001748 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314762 RMS 0.000147970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000314762 RMS 0.000157383 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 3 4 DE= -1.73D-06 DEPred=-1.97D-06 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-03 DXNew= 8.4853D-01 6.2996D-03 Trust test= 8.77D-01 RLast= 2.10D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.01224 R2 0.03851 1.02583 A1 0.00000 0.00000 0.03015 A2 0.00000 0.00000 0.00000 0.03015 ITU= 1 1 1 0 Eigenvalues --- 0.03015 0.03015 0.97993 1.05814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.85092657D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89870 0.10130 Iteration 1 RMS(Cart)= 0.00012511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20909 0.00031 0.00014 0.00017 0.00031 2.20940 R2 2.20941 0.00000 -0.00016 0.00015 -0.00001 2.20940 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 0.000315 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.000204 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-4.898934D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.169 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.1692 -DE/DX = 0.0 ! ! A1 L(2,1,3,-2,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400907 1.236559 0.000000 2 8 0 0.768094 1.236559 0.000000 3 8 0 -1.570077 1.236559 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.169001 0.000000 3 O 1.169170 2.338171 0.000000 Stoichiometry CO2 Framework group C*V[C*(OCO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.000061 2 8 0 0.000000 0.000000 -1.169063 3 8 0 0.000000 0.000000 1.169109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5587958 11.5587958 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. 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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 0.73497 3 2PX 0.56030 4 2PY 0.56030 5 2PZ 0.81171 6 3S 0.12842 7 3PX 0.23111 8 3PY 0.23111 9 3PZ -0.03343 10 4XX -0.03621 11 4YY -0.03621 12 4ZZ 0.03479 13 4XY 0.00000 14 4XZ 0.05068 15 4YZ 0.05068 16 2 O 1S 1.99248 17 2S 0.92521 18 2PX 0.97494 19 2PY 0.97494 20 2PZ 0.91254 21 3S 0.97855 22 3PX 0.59222 23 3PY 0.59222 24 3PZ 0.40701 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 0.92522 33 2PX 0.97497 34 2PY 0.97497 35 2PZ 0.91236 36 3S 0.97865 37 3PX 0.59230 38 3PY 0.59230 39 3PZ 0.40704 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 4.105395 0.587638 0.587513 2 O 0.587638 7.793649 -0.021640 3 O 0.587513 -0.021640 7.793932 Mulliken charges: 1 1 C 0.719453 2 O -0.359648 3 O -0.359806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.719453 2 O -0.359648 3 O -0.359806 Electronic spatial extent (au): = 113.6420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0009 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4505 YY= -14.4505 ZZ= -18.9141 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4879 YY= 1.4879 ZZ= -2.9758 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0013 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0006 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0006 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3559 YYYY= -10.3559 ZZZZ= -100.4835 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4520 XXZZ= -18.0692 YYZZ= -18.0692 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.793816834469D+01 E-N=-5.588988344931D+02 KE= 1.869167859240D+02 Symmetry A1 KE= 1.699003063320D+02 Symmetry A2 KE= 1.375496796863D-51 Symmetry B1 KE= 8.508239795988D+00 Symmetry B2 KE= 8.508239795988D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.236592 29.027006 2 O -19.236552 29.025706 3 O -10.385270 15.880542 4 O -1.161014 2.769323 5 O -1.119673 2.869198 6 O -0.562322 2.765027 7 O -0.516551 2.613351 8 O -0.512794 1.805836 9 O -0.512794 1.805836 10 O -0.369971 2.448284 11 O -0.369971 2.448284 12 V 0.029967 2.456171 13 V 0.029967 2.456171 14 V 0.084373 2.148661 15 V 0.365749 1.362786 16 V 0.472596 1.795115 17 V 0.472596 1.795115 18 V 0.584401 3.150139 19 V 0.735312 2.772196 20 V 0.781543 2.084443 21 V 0.874197 3.317601 22 V 0.874197 3.317601 23 V 1.037882 4.936065 24 V 1.041680 3.356144 25 V 1.041680 3.356144 26 V 1.377467 2.383015 27 V 1.393852 2.547109 28 V 1.393852 2.547109 29 V 1.406462 2.843166 30 V 1.406462 2.843166 31 V 1.726271 2.802537 32 V 1.726271 2.802537 33 V 1.833540 3.298054 34 V 2.027678 3.181354 35 V 2.027678 3.181354 36 V 2.121167 3.544950 37 V 2.121167 3.544950 38 V 2.720990 5.053007 39 V 2.915314 5.333658 40 V 2.954134 4.366504 41 V 2.954134 4.366504 42 V 3.049445 6.410033 43 V 3.741805 10.026354 44 V 4.389103 10.734330 45 V 4.450087 12.284746 Total kinetic energy from orbitals= 1.869167859240D+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: co2 opt 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 -10.27227 2 C 1 S Val( 2S) 0.67907 -0.15652 3 C 1 S Ryd( 4S) 0.00115 2.82359 4 C 1 S Ryd( 3S) 0.00003 1.43740 5 C 1 px Val( 2p) 0.76493 -0.15353 6 C 1 px Ryd( 3p) 0.00062 0.47310 7 C 1 py Val( 2p) 0.76493 -0.15353 8 C 1 py Ryd( 3p) 0.00062 0.47310 9 C 1 pz Val( 2p) 0.73453 0.14646 10 C 1 pz Ryd( 3p) 0.02564 0.51052 11 C 1 dxy Ryd( 3d) 0.00000 1.70049 12 C 1 dxz Ryd( 3d) 0.00325 2.71420 13 C 1 dyz Ryd( 3d) 0.00325 2.71420 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.70049 15 C 1 dz2 Ryd( 3d) 0.00064 3.54889 16 O 2 S Cor( 1S) 1.99980 -18.97990 17 O 2 S Val( 2S) 1.72935 -0.96300 18 O 2 S Ryd( 3S) 0.00136 1.86553 19 O 2 S Ryd( 4S) 0.00005 3.70298 20 O 2 px Val( 2p) 1.60807 -0.32724 21 O 2 px Ryd( 3p) 0.00107 0.97111 22 O 2 py Val( 2p) 1.60807 -0.32724 23 O 2 py Ryd( 3p) 0.00107 0.97111 24 O 2 pz Val( 2p) 1.54120 -0.37189 25 O 2 pz Ryd( 3p) 0.00126 1.11574 26 O 2 dxy Ryd( 3d) 0.00000 1.72362 27 O 2 dxz Ryd( 3d) 0.00640 1.84792 28 O 2 dyz Ryd( 3d) 0.00640 1.84792 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.72362 30 O 2 dz2 Ryd( 3d) 0.00660 2.53601 31 O 3 S Cor( 1S) 1.99980 -18.97996 32 O 3 S Val( 2S) 1.72945 -0.96296 33 O 3 S Ryd( 3S) 0.00136 1.86534 34 O 3 S Ryd( 4S) 0.00005 3.70330 35 O 3 px Val( 2p) 1.60818 -0.32719 36 O 3 px Ryd( 3p) 0.00107 0.97113 37 O 3 py Val( 2p) 1.60818 -0.32719 38 O 3 py Ryd( 3p) 0.00107 0.97113 39 O 3 pz Val( 2p) 1.54102 -0.37179 40 O 3 pz Ryd( 3p) 0.00126 1.11561 41 O 3 dxy Ryd( 3d) 0.00000 1.72369 42 O 3 dxz Ryd( 3d) 0.00640 1.84794 43 O 3 dyz Ryd( 3d) 0.00640 1.84794 44 O 3 dx2y2 Ryd( 3d) 0.00000 1.72369 45 O 3 dz2 Ryd( 3d) 0.00659 2.53594 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 2.94345 0.03521 4.97847 O 2 -0.51070 1.99980 6.48669 0.02422 8.51070 O 3 -0.51083 1.99980 6.48683 0.02420 8.51083 ======================================================================= * Total * 0.00000 5.99940 15.91697 0.08363 22.00000 Natural Population -------------------------------------------------------- Core 5.99940 ( 99.9901% of 6) Valence 15.91697 ( 99.4811% of 16) Natural Minimal Basis 21.91637 ( 99.6199% of 22) Natural Rydberg Basis 0.08363 ( 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 21.16705 0.83295 3 4 0 4 2 2 0.89 2(2) 1.90 21.16683 0.83317 3 4 0 4 2 2 0.89 3(3) 1.90 21.16705 0.83295 3 4 0 4 2 2 0.89 4(1) 1.80 21.16705 0.83295 3 4 0 4 2 2 0.89 5(2) 1.80 21.16683 0.83317 3 4 0 4 2 2 0.89 6(3) 1.80 21.16705 0.83295 3 4 0 4 2 2 0.89 7(1) 1.70 21.16705 0.83295 3 4 0 4 2 2 0.89 8(2) 1.70 21.16683 0.83317 3 4 0 4 2 2 0.89 9(3) 1.70 21.16705 0.83295 3 4 0 4 2 2 0.89 10(1) 1.60 20.39814 1.60186 3 2 0 6 0 2 0.89 11(2) 1.60 20.39814 1.60186 3 2 0 6 0 2 0.89 12(1) 1.50 20.39814 1.60186 3 2 0 6 0 2 0.89 13(2) 1.50 20.39814 1.60186 3 2 0 6 0 2 0.89 14(1) 1.90 21.16705 0.83295 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 15.16765 ( 94.798% of 16) ================== ============================ Total Lewis 21.16705 ( 96.214% of 22) ----------------------------------------------------- Valence non-Lewis 0.79042 ( 3.593% of 22) Rydberg non-Lewis 0.04253 ( 0.193% of 22) ================== ============================ Total non-Lewis 0.83295 ( 3.786% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99862) BD ( 1) C 1 - O 2 ( 34.90%) 0.5908* C 1 s( 49.97%)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( 36.25%)p 1.75( 63.31%)d 0.01( 0.43%) 0.0000 0.6017 -0.0218 -0.0022 0.0000 0.0000 0.0000 0.0000 0.7955 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0659 2. (1.99891) BD ( 2) C 1 - O 2 ( 23.74%) 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 -0.0284 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0512 0.0000 0.0000 0.0000 ( 76.26%) 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 ( 23.74%) 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 -0.0284 0.0000 0.0000 0.0000 0.0000 -0.0512 0.0000 0.0000 ( 76.26%) 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( 63.72%)p 0.57( 36.24%)d 0.00( 0.04%) -0.0005 0.7982 0.0110 0.0009 0.0000 0.0000 0.0000 0.0000 -0.6019 -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. (1.61456) 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. (1.61456) 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 0.0002 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 -0.0020 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 -0.0020 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( 72.00%)p 0.00( 0.00%)d 0.39( 28.00%) 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%)d 0.00( 0.00%) 19. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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( 52.22%)p 0.00( 0.00%)d 0.92( 47.78%) 22. (0.00121) RY*( 1) O 2 s( 41.21%)p 1.38( 57.01%)d 0.04( 1.78%) 0.0000 0.0125 0.6353 -0.0913 0.0000 0.0000 0.0000 0.0000 0.0139 0.7549 0.0000 0.0000 0.0000 0.0000 0.1334 23. (0.00116) RY*( 2) O 2 s( 0.00%)p 1.00( 96.55%)d 0.04( 3.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 0.9825 0.0000 0.0000 0.0000 0.0000 0.1858 0.0000 0.0000 24. (0.00116) RY*( 3) O 2 s( 0.00%)p 1.00( 96.55%)d 0.04( 3.45%) 0.0000 0.0000 0.0000 0.0000 -0.0085 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.1858 0.0000 0.0000 0.0000 25. (0.00009) RY*( 4) O 2 s( 7.06%)p 1.38( 9.73%)d11.79( 83.21%) 26. (0.00003) RY*( 5) O 2 s( 93.36%)p 0.07( 6.21%)d 0.00( 0.43%) 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( 3.83%)d25.09( 96.17%) 29. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 3.83%)d25.09( 96.17%) 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( 58.39%)p 0.47( 27.50%)d 0.24( 14.11%) 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 -0.0912 0.0000 0.0000 0.0000 0.0000 -0.0139 -0.7550 0.0000 0.0000 0.0000 0.0000 0.1339 33. (0.00109) RY*( 2) O 3 s( 0.00%)p 1.00( 96.55%)d 0.04( 3.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9825 0.0000 0.0000 0.0000 0.0000 -0.1856 0.0000 0.0000 34. (0.00109) RY*( 3) O 3 s( 0.00%)p 1.00( 96.55%)d 0.04( 3.45%) 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1856 0.0000 0.0000 0.0000 35. (0.00009) RY*( 4) O 3 s( 7.07%)p 1.38( 9.75%)d11.77( 83.18%) 36. (0.00003) RY*( 5) O 3 s( 93.37%)p 0.07( 6.19%)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%)d25.05( 96.16%) 39. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 3.84%)d25.05( 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( 58.41%)p 0.47( 27.48%)d 0.24( 14.11%) 42. (0.01618) BD*( 1) C 1 - O 2 ( 65.10%) 0.8068* C 1 s( 49.97%)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( 36.25%)p 1.75( 63.31%)d 0.01( 0.43%) 0.0000 0.6017 -0.0218 -0.0022 0.0000 0.0000 0.0000 0.0000 0.7955 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0659 43. (0.37903) BD*( 2) C 1 - O 2 ( 76.26%) 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 -0.0284 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0512 0.0000 0.0000 0.0000 ( 23.74%) -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. (0.37903) BD*( 3) C 1 - O 2 ( 76.26%) 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 -0.0284 0.0000 0.0000 0.0000 0.0000 -0.0512 0.0000 0.0000 ( 23.74%) -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. (0.01617) 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 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - O 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 8. LP ( 1) O 2 -- -- 180.0 0.0 -- -- -- -- 9. LP ( 1) O 3 -- -- 0.0 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 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 44. BD*( 3) C 1 - O 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 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 2.87 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 2.87 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 4.78 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 10.68 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 15.40 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 2 137.68 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 2 137.68 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 2.81 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 2.81 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 -1.17505 45(g),32(v),12(g) 2. BD ( 2) C 1 - O 2 1.99891 -0.45748 43(g),34(v) 3. BD ( 3) C 1 - O 2 1.99891 -0.45748 44(g),33(v) 4. BD ( 1) C 1 - O 3 1.99862 -1.17471 42(g),22(v),12(g) 5. CR ( 1) C 1 1.99981 -10.27238 6. CR ( 1) O 2 1.99980 -18.98147 12(v),45(v) 7. CR ( 1) O 3 1.99980 -18.98153 12(v),42(v) 8. LP ( 1) O 2 1.97174 -0.78799 45(v),12(v),15(v),32(r) 16(v) 9. LP ( 1) O 3 1.97174 -0.78803 42(v),12(v),15(v),22(r) 16(v) 10. LP ( 2) O 3 1.61456 -0.32946 43(v),13(v),19(v),38(g) 28(r) 11. LP ( 3) O 3 1.61456 -0.32946 44(v),14(v),18(v),39(g) 29(r) 12. RY*( 1) C 1 0.02328 0.49474 13. RY*( 2) C 1 0.00525 2.70667 14. RY*( 3) C 1 0.00525 2.70667 15. RY*( 4) C 1 0.00154 3.42307 16. RY*( 5) C 1 0.00004 2.16120 17. RY*( 6) C 1 0.00000 1.70049 18. RY*( 7) C 1 0.00000 0.47747 19. RY*( 8) C 1 0.00000 0.47747 20. RY*( 9) C 1 0.00000 1.70049 21. RY*( 10) C 1 0.00000 2.21240 22. RY*( 1) O 2 0.00121 2.05968 23. RY*( 2) O 2 0.00116 1.04136 24. RY*( 3) O 2 0.00116 1.04136 25. RY*( 4) O 2 0.00009 2.33959 26. RY*( 5) O 2 0.00003 3.29670 27. RY*( 6) O 2 0.00000 1.72362 28. RY*( 7) O 2 0.00000 1.77968 29. RY*( 8) O 2 0.00000 1.77968 30. RY*( 9) O 2 0.00000 1.72362 31. RY*( 10) O 2 0.00000 1.52058 32. RY*( 1) O 3 0.00121 2.05951 33. RY*( 2) O 3 0.00109 1.04171 34. RY*( 3) O 3 0.00109 1.04171 35. RY*( 4) O 3 0.00009 2.33918 36. RY*( 5) O 3 0.00003 3.29801 37. RY*( 6) O 3 0.00000 1.72369 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 1.72369 41. RY*( 10) O 3 0.00000 1.51979 42. BD*( 1) C 1 - O 2 0.01618 0.64305 43. BD*( 2) C 1 - O 2 0.37903 -0.02214 19(g),13(g),28(g),24(g) 38(v) 44. BD*( 3) C 1 - O 2 0.37903 -0.02214 18(g),14(g),29(g),23(g) 39(v) 45. BD*( 1) C 1 - O 3 0.01617 0.64269 ------------------------------- Total Lewis 21.16705 ( 96.2139%) Valence non-Lewis 0.79042 ( 3.5928%) 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-009|FOpt|RB3LYP|6-31G(d,p)|C1O2|CHL171 8|06-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine pop=(full,nbo)||co2 opt||0,1|C,-0.4009071242,1.236559 12,0.|O,0.7680941026,1.23655912,0.|O,-1.5700772584,1.23655912,0.||Vers ion=EM64W-G09RevD.01|State=1-SG|HF=-188.5809394|RMSD=4.054e-009|RMSF=1 .480e-004|Dipole=0.0003527,0.,0.|Quadrupole=-2.2124146,1.1062073,1.106 2073,0.,0.,0.|PG=C*V [C*(O1C1O1)]||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 06 16:01:05 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:\downloads\Intro to Molecular Modelling 2\1styearlab\chl1718_co2_optuf_pop.chk" ------- co2 opt ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4009071242,1.23655912,0. O,0,0.7680941026,1.23655912,0. O,0,-1.5700772584,1.23655912,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.169 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1692 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-2,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-3,-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 -0.400907 1.236559 0.000000 2 8 0 0.768094 1.236559 0.000000 3 8 0 -1.570077 1.236559 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.169001 0.000000 3 O 1.169170 2.338171 0.000000 Stoichiometry CO2 Framework group C*V[C*(OCO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.000061 2 8 0 0.000000 0.000000 -1.169063 3 8 0 0.000000 0.000000 1.169109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5587958 11.5587958 Standard basis: 6-31G(d,p) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.9381683447 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 5.64D-03 NBF= 24 3 9 9 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 24 3 9 9 Initial guess from the checkpoint file: "H:\downloads\Intro to Molecular Modelling 2\1styearlab\chl1718_co2_optuf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=1432295. 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) = -188.580939404 A.U. after 1 cycles NFock= 1 Conv=0.65D-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=1405175. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 3.12D-15 8.33D-09 XBig12= 2.64D+01 3.45D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.12D-15 8.33D-09 XBig12= 9.63D+00 1.31D+00. 9 vectors produced by pass 2 Test12= 3.12D-15 8.33D-09 XBig12= 3.76D-02 6.59D-02. 9 vectors produced by pass 3 Test12= 3.12D-15 8.33D-09 XBig12= 1.47D-04 5.30D-03. 9 vectors produced by pass 4 Test12= 3.12D-15 8.33D-09 XBig12= 4.54D-07 2.49D-04. 7 vectors produced by pass 5 Test12= 3.12D-15 8.33D-09 XBig12= 4.90D-09 3.63D-05. 2 vectors produced by pass 6 Test12= 3.12D-15 8.33D-09 XBig12= 2.41D-11 1.62D-06. 1 vectors produced by pass 7 Test12= 3.12D-15 8.33D-09 XBig12= 1.67D-14 5.01D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.23659 -19.23655 -10.38527 -1.16101 -1.11967 Alpha occ. eigenvalues -- -0.56232 -0.51655 -0.51279 -0.51279 -0.36997 Alpha occ. eigenvalues -- -0.36997 Alpha virt. eigenvalues -- 0.02997 0.02997 0.08437 0.36575 0.47260 Alpha virt. eigenvalues -- 0.47260 0.58440 0.73531 0.78154 0.87420 Alpha virt. eigenvalues -- 0.87420 1.03788 1.04168 1.04168 1.37747 Alpha virt. eigenvalues -- 1.39385 1.39385 1.40646 1.40646 1.72627 Alpha virt. eigenvalues -- 1.72627 1.83354 2.02768 2.02768 2.12117 Alpha virt. eigenvalues -- 2.12117 2.72099 2.91531 2.95413 2.95413 Alpha virt. eigenvalues -- 3.04945 3.74181 4.38910 4.45009 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.23659 -19.23655 -10.38527 -1.16101 -1.11967 1 1 C 1S -0.00011 -0.00009 0.99281 -0.15675 -0.00024 2 2S 0.00012 0.00010 0.04955 0.30206 0.00046 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 0.00010 -0.00012 0.00000 -0.00057 0.33643 6 3S -0.00412 -0.00343 -0.00075 0.03942 0.00007 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 0.00467 -0.00561 0.00000 0.00003 -0.01922 10 4XX -0.00004 -0.00003 -0.01043 -0.02961 -0.00004 11 4YY -0.00004 -0.00003 -0.01043 -0.02961 -0.00004 12 4ZZ -0.00247 -0.00206 -0.00633 0.03058 0.00006 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.98857 -0.09021 -0.00027 -0.13500 0.14667 17 2S 0.02542 -0.00154 0.00010 0.29164 -0.32493 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 0.00179 0.00042 -0.00046 0.12593 -0.12989 21 3S 0.01656 -0.00481 -0.00325 0.26578 -0.26932 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 0.00263 -0.00013 -0.00294 0.05388 -0.02194 25 4XX -0.00840 0.00106 0.00034 -0.00770 0.00532 26 4YY -0.00840 0.00106 0.00034 -0.00770 0.00532 27 4ZZ -0.00711 0.00179 -0.00093 0.01190 -0.00719 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 0.09052 0.98854 -0.00027 -0.13452 -0.14710 32 2S 0.00310 0.02528 0.00010 0.29059 0.32588 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 -0.00074 -0.00169 0.00046 -0.12548 -0.13027 36 3S -0.00173 0.01716 -0.00324 0.26497 0.27023 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 -0.00035 -0.00261 0.00294 -0.05382 -0.02213 40 4XX -0.00048 -0.00845 0.00034 -0.00768 -0.00534 41 4YY -0.00048 -0.00845 0.00034 -0.00768 -0.00534 42 4ZZ 0.00047 -0.00732 -0.00093 0.01188 0.00723 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 O O O O O Eigenvalues -- -0.56232 -0.51655 -0.51279 -0.51279 -0.36997 1 1 C 1S 0.13527 0.00007 0.00000 0.00000 0.00000 2 2S -0.31495 -0.00017 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.40159 0.00000 4 2PY 0.00000 0.00000 0.40159 0.00000 0.00009 5 2PZ 0.00014 -0.35121 0.00000 0.00000 0.00000 6 3S -0.18990 -0.00016 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.15835 0.00000 8 3PY 0.00000 0.00000 0.15835 0.00000 0.00008 9 3PZ -0.00001 -0.00019 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 0.02327 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 -0.00002 0.00000 15 4YZ 0.00000 0.00000 -0.00002 0.00000 0.05771 16 2 O 1S -0.09491 0.07143 0.00000 0.00000 0.00000 17 2S 0.21193 -0.15644 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.35200 0.00000 19 2PY 0.00000 0.00000 0.35200 0.00000 -0.47240 20 2PZ -0.33070 0.39334 0.00000 0.00000 0.00000 21 3S 0.34281 -0.29195 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.19274 0.00000 23 3PY 0.00000 0.00000 0.19274 0.00000 -0.32783 24 3PZ -0.17292 0.18218 0.00000 0.00000 0.00000 25 4XX 0.00267 -0.00222 0.00000 0.00000 0.00000 26 4YY 0.00267 -0.00222 0.00000 0.00000 0.00000 27 4ZZ -0.03349 0.02425 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 0.02884 0.00000 30 4YZ 0.00000 0.00000 0.02884 0.00000 -0.02234 31 3 O 1S -0.09484 -0.07153 0.00000 0.00000 0.00000 32 2S 0.21177 0.15666 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.35170 0.00000 34 2PY 0.00000 0.00000 0.35170 0.00000 0.47264 35 2PZ 0.33029 0.39361 0.00000 0.00000 0.00000 36 3S 0.34251 0.29230 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.19256 0.00000 38 3PY 0.00000 0.00000 0.19256 0.00000 0.32797 39 3PZ 0.17274 0.18234 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 -0.02427 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 -0.02882 0.00000 45 4YZ 0.00000 0.00000 -0.02882 0.00000 -0.02236 11 12 13 14 15 O V V V V Eigenvalues -- -0.36997 0.02997 0.02997 0.08437 0.36575 1 1 C 1S 0.00000 0.00000 0.00000 -0.09952 -0.00004 2 2S 0.00000 0.00000 0.00000 0.06378 0.00002 3 2PX 0.00009 0.60012 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.60012 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00008 0.06573 6 3S 0.00000 0.00000 0.00000 2.23110 -0.00058 7 3PX 0.00008 0.59546 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.59546 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.00018 4.14253 10 4XX 0.00000 0.00000 0.00000 0.02106 0.00001 11 4YY 0.00000 0.00000 0.00000 0.02106 0.00001 12 4ZZ 0.00000 0.00000 0.00000 -0.04073 -0.00001 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 0.07600 -0.10254 17 2S 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0.00000 0.00000 0.00000 0.13298 25 4XX -0.00288 0.00000 0.00000 0.00000 0.00034 26 4YY -0.00288 0.00000 0.00000 0.00000 0.00011 27 4ZZ -0.01899 0.00000 0.00000 0.00000 -0.00014 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 -0.00002 0.00000 0.00000 0.00000 0.00000 32 2S 0.00041 0.00000 0.00000 0.00004 0.00000 33 2PX 0.00000 -0.00127 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.00127 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00115 0.00000 36 3S 0.00425 0.00000 0.00000 0.00078 -0.00001 37 3PX 0.00000 -0.01009 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.01009 0.00000 0.00000 39 3PZ 0.00078 0.00000 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 0.00052 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 0.00392 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 0.52136 33 2PX 0.00000 0.00000 0.69416 34 2PY 0.00000 0.00000 0.00000 0.69416 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.59348 36 3S -0.03746 0.43346 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.22341 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.22341 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 0.69258 37 3PX 0.00000 0.28929 38 3PY 0.00000 0.00000 0.28929 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 -0.01899 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 0.73497 3 2PX 0.56030 4 2PY 0.56030 5 2PZ 0.81171 6 3S 0.12842 7 3PX 0.23111 8 3PY 0.23111 9 3PZ -0.03343 10 4XX -0.03621 11 4YY -0.03621 12 4ZZ 0.03479 13 4XY 0.00000 14 4XZ 0.05068 15 4YZ 0.05068 16 2 O 1S 1.99248 17 2S 0.92521 18 2PX 0.97494 19 2PY 0.97494 20 2PZ 0.91254 21 3S 0.97855 22 3PX 0.59222 23 3PY 0.59222 24 3PZ 0.40701 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 0.92522 33 2PX 0.97497 34 2PY 0.97497 35 2PZ 0.91236 36 3S 0.97865 37 3PX 0.59230 38 3PY 0.59230 39 3PZ 0.40704 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 4.105395 0.587638 0.587513 2 O 0.587638 7.793649 -0.021640 3 O 0.587513 -0.021640 7.793933 Mulliken charges: 1 1 C 0.719453 2 O -0.359648 3 O -0.359806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.719453 2 O -0.359648 3 O -0.359806 APT charges: 1 1 C 1.086494 2 O -0.543254 3 O -0.543240 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.086494 2 O -0.543254 3 O -0.543240 Electronic spatial extent (au): = 113.6420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0009 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4505 YY= -14.4505 ZZ= -18.9141 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4879 YY= 1.4879 ZZ= -2.9758 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0013 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0006 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0006 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3559 YYYY= -10.3559 ZZZZ= -100.4835 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4520 XXZZ= -18.0692 YYZZ= -18.0692 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.793816834469D+01 E-N=-5.588988344210D+02 KE= 1.869167858919D+02 Symmetry A1 KE= 1.699003063138D+02 Symmetry A2 KE= 1.169236819808D-50 Symmetry B1 KE= 8.508239789012D+00 Symmetry B2 KE= 8.508239789012D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.236592 29.027007 2 O -19.236552 29.025705 3 O -10.385270 15.880542 4 O -1.161014 2.769323 5 O -1.119673 2.869198 6 O -0.562322 2.765027 7 O -0.516551 2.613351 8 O -0.512794 1.805836 9 O -0.512794 1.805836 10 O -0.369971 2.448284 11 O -0.369971 2.448284 12 V 0.029967 2.456171 13 V 0.029967 2.456171 14 V 0.084373 2.148661 15 V 0.365749 1.362786 16 V 0.472596 1.795115 17 V 0.472596 1.795115 18 V 0.584401 3.150139 19 V 0.735312 2.772196 20 V 0.781543 2.084443 21 V 0.874197 3.317601 22 V 0.874197 3.317601 23 V 1.037882 4.936065 24 V 1.041680 3.356144 25 V 1.041680 3.356144 26 V 1.377467 2.383015 27 V 1.393852 2.547109 28 V 1.393852 2.547109 29 V 1.406462 2.843166 30 V 1.406462 2.843166 31 V 1.726271 2.802537 32 V 1.726271 2.802537 33 V 1.833540 3.298054 34 V 2.027678 3.181354 35 V 2.027678 3.181354 36 V 2.121167 3.544950 37 V 2.121167 3.544950 38 V 2.720990 5.053007 39 V 2.915314 5.333658 40 V 2.954134 4.366504 41 V 2.954134 4.366504 42 V 3.049445 6.410033 43 V 3.741805 10.026354 44 V 4.389103 10.734330 45 V 4.450087 12.284746 Total kinetic energy from orbitals= 1.869167858919D+02 Exact polarizability: 7.688 0.000 7.688 0.000 0.000 22.072 Approx polarizability: 9.914 0.000 9.914 0.000 0.000 46.768 ******************************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: co2 opt 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 -10.27227 2 C 1 S Val( 2S) 0.67907 -0.15652 3 C 1 S Ryd( 4S) 0.00115 2.82359 4 C 1 S Ryd( 3S) 0.00003 1.43740 5 C 1 px Val( 2p) 0.76493 -0.15353 6 C 1 px Ryd( 3p) 0.00062 0.47310 7 C 1 py Val( 2p) 0.76493 -0.15353 8 C 1 py Ryd( 3p) 0.00062 0.47310 9 C 1 pz Val( 2p) 0.73453 0.14646 10 C 1 pz Ryd( 3p) 0.02564 0.51052 11 C 1 dxy Ryd( 3d) 0.00000 1.70049 12 C 1 dxz Ryd( 3d) 0.00325 2.71420 13 C 1 dyz Ryd( 3d) 0.00325 2.71420 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.70049 15 C 1 dz2 Ryd( 3d) 0.00064 3.54889 16 O 2 S Cor( 1S) 1.99980 -18.97990 17 O 2 S Val( 2S) 1.72935 -0.96300 18 O 2 S Ryd( 3S) 0.00136 1.86553 19 O 2 S Ryd( 4S) 0.00005 3.70298 20 O 2 px Val( 2p) 1.60807 -0.32724 21 O 2 px Ryd( 3p) 0.00107 0.97111 22 O 2 py Val( 2p) 1.60807 -0.32724 23 O 2 py Ryd( 3p) 0.00107 0.97111 24 O 2 pz Val( 2p) 1.54120 -0.37189 25 O 2 pz Ryd( 3p) 0.00126 1.11574 26 O 2 dxy Ryd( 3d) 0.00000 1.72362 27 O 2 dxz Ryd( 3d) 0.00640 1.84792 28 O 2 dyz Ryd( 3d) 0.00640 1.84792 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.72362 30 O 2 dz2 Ryd( 3d) 0.00660 2.53601 31 O 3 S Cor( 1S) 1.99980 -18.97996 32 O 3 S Val( 2S) 1.72945 -0.96296 33 O 3 S Ryd( 3S) 0.00136 1.86534 34 O 3 S Ryd( 4S) 0.00005 3.70330 35 O 3 px Val( 2p) 1.60818 -0.32719 36 O 3 px Ryd( 3p) 0.00107 0.97113 37 O 3 py Val( 2p) 1.60818 -0.32719 38 O 3 py Ryd( 3p) 0.00107 0.97113 39 O 3 pz Val( 2p) 1.54102 -0.37179 40 O 3 pz Ryd( 3p) 0.00126 1.11561 41 O 3 dxy Ryd( 3d) 0.00000 1.72369 42 O 3 dxz Ryd( 3d) 0.00640 1.84794 43 O 3 dyz Ryd( 3d) 0.00640 1.84794 44 O 3 dx2y2 Ryd( 3d) 0.00000 1.72369 45 O 3 dz2 Ryd( 3d) 0.00659 2.53594 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 2.94345 0.03521 4.97847 O 2 -0.51070 1.99980 6.48669 0.02422 8.51070 O 3 -0.51083 1.99980 6.48683 0.02420 8.51083 ======================================================================= * Total * 0.00000 5.99940 15.91697 0.08363 22.00000 Natural Population -------------------------------------------------------- Core 5.99940 ( 99.9901% of 6) Valence 15.91697 ( 99.4811% of 16) Natural Minimal Basis 21.91637 ( 99.6199% of 22) Natural Rydberg Basis 0.08363 ( 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 21.16705 0.83295 3 4 0 4 2 2 0.89 2(2) 1.90 21.16683 0.83317 3 4 0 4 2 2 0.89 3(3) 1.90 21.16705 0.83295 3 4 0 4 2 2 0.89 4(1) 1.80 21.16705 0.83295 3 4 0 4 2 2 0.89 5(2) 1.80 21.16683 0.83317 3 4 0 4 2 2 0.89 6(3) 1.80 21.16705 0.83295 3 4 0 4 2 2 0.89 7(1) 1.70 21.16705 0.83295 3 4 0 4 2 2 0.89 8(2) 1.70 21.16683 0.83317 3 4 0 4 2 2 0.89 9(3) 1.70 21.16705 0.83295 3 4 0 4 2 2 0.89 10(1) 1.60 20.39814 1.60186 3 2 0 6 0 2 0.89 11(2) 1.60 20.39814 1.60186 3 2 0 6 0 2 0.89 12(1) 1.50 20.39814 1.60186 3 2 0 6 0 2 0.89 13(2) 1.50 20.39814 1.60186 3 2 0 6 0 2 0.89 14(1) 1.90 21.16705 0.83295 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 15.16765 ( 94.798% of 16) ================== ============================ Total Lewis 21.16705 ( 96.214% of 22) ----------------------------------------------------- Valence non-Lewis 0.79042 ( 3.593% of 22) Rydberg non-Lewis 0.04253 ( 0.193% of 22) ================== ============================ Total non-Lewis 0.83295 ( 3.786% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99862) BD ( 1) C 1 - O 2 ( 34.90%) 0.5908* C 1 s( 49.97%)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( 36.25%)p 1.75( 63.31%)d 0.01( 0.43%) 0.0000 0.6017 -0.0218 -0.0022 0.0000 0.0000 0.0000 0.0000 0.7955 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0659 2. (1.99891) BD ( 2) C 1 - O 2 ( 23.74%) 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 -0.0284 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0512 0.0000 0.0000 0.0000 ( 76.26%) 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 ( 23.74%) 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 -0.0284 0.0000 0.0000 0.0000 0.0000 -0.0512 0.0000 0.0000 ( 76.26%) 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( 63.72%)p 0.57( 36.24%)d 0.00( 0.04%) -0.0005 0.7982 0.0110 0.0009 0.0000 0.0000 0.0000 0.0000 -0.6019 -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. (1.61456) 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. (1.61456) 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 0.0002 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 -0.0020 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 -0.0020 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( 72.00%)p 0.00( 0.00%)d 0.39( 28.00%) 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%)d 0.00( 0.00%) 19. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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( 52.22%)p 0.00( 0.00%)d 0.92( 47.78%) 22. (0.00121) RY*( 1) O 2 s( 41.21%)p 1.38( 57.01%)d 0.04( 1.78%) 0.0000 0.0125 0.6353 -0.0913 0.0000 0.0000 0.0000 0.0000 0.0139 0.7549 0.0000 0.0000 0.0000 0.0000 0.1334 23. (0.00116) RY*( 2) O 2 s( 0.00%)p 1.00( 96.55%)d 0.04( 3.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 0.9825 0.0000 0.0000 0.0000 0.0000 0.1858 0.0000 0.0000 24. (0.00116) RY*( 3) O 2 s( 0.00%)p 1.00( 96.55%)d 0.04( 3.45%) 0.0000 0.0000 0.0000 0.0000 -0.0085 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.1858 0.0000 0.0000 0.0000 25. (0.00009) RY*( 4) O 2 s( 7.06%)p 1.38( 9.73%)d11.79( 83.21%) 26. (0.00003) RY*( 5) O 2 s( 93.36%)p 0.07( 6.21%)d 0.00( 0.43%) 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( 3.83%)d25.09( 96.17%) 29. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 3.83%)d25.09( 96.17%) 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( 58.39%)p 0.47( 27.50%)d 0.24( 14.11%) 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 -0.0912 0.0000 0.0000 0.0000 0.0000 -0.0139 -0.7550 0.0000 0.0000 0.0000 0.0000 0.1339 33. (0.00109) RY*( 2) O 3 s( 0.00%)p 1.00( 96.55%)d 0.04( 3.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9825 0.0000 0.0000 0.0000 0.0000 -0.1856 0.0000 0.0000 34. (0.00109) RY*( 3) O 3 s( 0.00%)p 1.00( 96.55%)d 0.04( 3.45%) 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1856 0.0000 0.0000 0.0000 35. (0.00009) RY*( 4) O 3 s( 7.07%)p 1.38( 9.75%)d11.77( 83.18%) 36. (0.00003) RY*( 5) O 3 s( 93.37%)p 0.07( 6.19%)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%)d25.05( 96.16%) 39. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 3.84%)d25.05( 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( 58.41%)p 0.47( 27.48%)d 0.24( 14.11%) 42. (0.01618) BD*( 1) C 1 - O 2 ( 65.10%) 0.8068* C 1 s( 49.97%)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( 36.25%)p 1.75( 63.31%)d 0.01( 0.43%) 0.0000 0.6017 -0.0218 -0.0022 0.0000 0.0000 0.0000 0.0000 0.7955 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0659 43. (0.37903) BD*( 2) C 1 - O 2 ( 76.26%) 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 -0.0284 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0512 0.0000 0.0000 0.0000 ( 23.74%) -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. (0.37903) BD*( 3) C 1 - O 2 ( 76.26%) 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 -0.0284 0.0000 0.0000 0.0000 0.0000 -0.0512 0.0000 0.0000 ( 23.74%) -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. (0.01617) 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 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - O 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 8. LP ( 1) O 2 -- -- 180.0 0.0 -- -- -- -- 9. LP ( 1) O 3 -- -- 0.0 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 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 44. BD*( 3) C 1 - O 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 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 2.87 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 2.87 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 4.78 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 10.68 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 15.40 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 2 137.68 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 2 137.68 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 2.81 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 2.81 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 -1.17505 45(g),32(v),12(g) 2. BD ( 2) C 1 - O 2 1.99891 -0.45748 43(g),34(v) 3. BD ( 3) C 1 - O 2 1.99891 -0.45748 44(g),33(v) 4. BD ( 1) C 1 - O 3 1.99862 -1.17471 42(g),22(v),12(g) 5. CR ( 1) C 1 1.99981 -10.27238 6. CR ( 1) O 2 1.99980 -18.98147 12(v),45(v) 7. CR ( 1) O 3 1.99980 -18.98153 12(v),42(v) 8. LP ( 1) O 2 1.97174 -0.78799 45(v),12(v),15(v),32(r) 16(v) 9. LP ( 1) O 3 1.97174 -0.78803 42(v),12(v),15(v),22(r) 16(v) 10. LP ( 2) O 3 1.61456 -0.32946 43(v),13(v),19(v),38(g) 28(r) 11. LP ( 3) O 3 1.61456 -0.32946 44(v),14(v),18(v),39(g) 29(r) 12. RY*( 1) C 1 0.02328 0.49474 13. RY*( 2) C 1 0.00525 2.70667 14. RY*( 3) C 1 0.00525 2.70667 15. RY*( 4) C 1 0.00154 3.42307 16. RY*( 5) C 1 0.00004 2.16120 17. RY*( 6) C 1 0.00000 1.70049 18. RY*( 7) C 1 0.00000 0.47747 19. RY*( 8) C 1 0.00000 0.47747 20. RY*( 9) C 1 0.00000 1.70049 21. RY*( 10) C 1 0.00000 2.21240 22. RY*( 1) O 2 0.00121 2.05968 23. RY*( 2) O 2 0.00116 1.04136 24. RY*( 3) O 2 0.00116 1.04136 25. RY*( 4) O 2 0.00009 2.33959 26. RY*( 5) O 2 0.00003 3.29670 27. RY*( 6) O 2 0.00000 1.72362 28. RY*( 7) O 2 0.00000 1.77968 29. RY*( 8) O 2 0.00000 1.77968 30. RY*( 9) O 2 0.00000 1.72362 31. RY*( 10) O 2 0.00000 1.52058 32. RY*( 1) O 3 0.00121 2.05951 33. RY*( 2) O 3 0.00109 1.04171 34. RY*( 3) O 3 0.00109 1.04171 35. RY*( 4) O 3 0.00009 2.33918 36. RY*( 5) O 3 0.00003 3.29801 37. RY*( 6) O 3 0.00000 1.72369 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 1.72369 41. RY*( 10) O 3 0.00000 1.51979 42. BD*( 1) C 1 - O 2 0.01618 0.64305 43. BD*( 2) C 1 - O 2 0.37903 -0.02214 19(g),13(g),28(g),24(g) 38(v) 44. BD*( 3) C 1 - O 2 0.37903 -0.02214 18(g),14(g),29(g),23(g) 39(v) 45. BD*( 1) C 1 - O 3 0.01617 0.64269 ------------------------------- Total Lewis 21.16705 ( 96.2139%) Valence non-Lewis 0.79042 ( 3.5928%) 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 --- -10.9546 -10.9546 -0.0014 -0.0014 -0.0005 639.8054 Low frequencies --- 639.8054 1372.3753 2436.9428 Diagonal vibrational polarizability: 2.0198320 2.0198320 2.4739212 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 PI PI SG Frequencies -- 639.8053 639.8053 1372.3753 Red. masses -- 12.8774 12.8774 15.9949 Frc consts -- 3.1058 3.1058 17.7492 IR Inten -- 30.7240 30.7240 0.0001 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 SG Frequencies -- 2436.9428 Red. masses -- 12.8774 Frc consts -- 45.0576 IR Inten -- 545.9378 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 156.13575 156.13575 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 0.55473 Rotational constant (GHZ): 11.558796 Zero-point vibrational energy 30438.6 (Joules/Mol) 7.27499 (Kcal/Mol) Vibrational temperatures: 920.54 920.54 1974.54 3506.21 (Kelvin) Zero-point correction= 0.011593 (Hartree/Particle) Thermal correction to Energy= 0.014241 Thermal correction to Enthalpy= 0.015185 Thermal correction to Gibbs Free Energy= -0.009780 Sum of electronic and zero-point Energies= -188.569346 Sum of electronic and thermal Energies= -188.566698 Sum of electronic and thermal Enthalpies= -188.565754 Sum of electronic and thermal Free Energies= -188.590719 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.936 6.984 52.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.270 Rotational 0.592 1.987 14.481 Vibrational 7.455 2.016 0.792 Q Log10(Q) Ln(Q) Total Bot 0.315044D+05 4.498371 10.357883 Total V=0 0.677593D+10 9.830969 22.636642 Vib (Bot) 0.511138D-05 -5.291462 -12.184042 Vib (V=0) 0.109935D+01 0.041135 0.094717 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114679D+08 7.059484 16.255062 Rotational 0.537465D+03 2.730350 6.286863 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312977 0.000000000 0.000000000 2 8 0.000314740 0.000000000 0.000000000 3 8 -0.000001763 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314740 RMS 0.000147956 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000314740 RMS 0.000157373 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 1.06094 R2 0.07972 1.05970 A1 0.00000 0.00000 0.16513 A2 0.00000 0.00000 0.00000 0.16513 ITU= 0 Eigenvalues --- 0.16513 0.16513 0.98060 1.14004 Angle between quadratic step and forces= 4.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20909 0.00031 0.00000 0.00030 0.00030 2.20939 R2 2.20941 0.00000 0.00000 -0.00002 -0.00002 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 0.000315 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.000192 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-4.691282D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.169 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.1692 -DE/DX = 0.0 ! ! A1 L(2,1,3,-2,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-009|Freq|RB3LYP|6-31G(d,p)|C1O2|CHL171 8|06-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-31G(d,p) Freq||co2 opt||0,1|C,-0.4009071242,1.23655912,0.|O,0.7680 941026,1.23655912,0.|O,-1.5700772584,1.23655912,0.||Version=EM64W-G09R evD.01|State=1-SG|HF=-188.5809394|RMSD=6.505e-010|RMSF=1.480e-004|Zero Point=0.0115934|Thermal=0.014241|Dipole=0.0003529,0.,0.|DipoleDeriv=2. 2106319,0.,0.,0.,0.5244254,0.,0.,0.,0.5244254,-1.1054586,0.,0.,0.,-0.2 621518,0.,0.,0.,-0.2621518,-1.1051733,0.,0.,0.,-0.2622737,0.,0.,0.,-0. 2622737|Polar=22.0724049,0.,7.6881423,0.,0.,7.6881423|PG=C*V [C*(O1C1O 1)]|NImag=0||1.96120474,0.,0.13518485,0.,0.,0.13518485,-0.98122547,0., 0.,1.06094338,0.,-0.06752646,0.,0.,0.03369396,0.,0.,-0.06752646,0.,0., 0.03369396,-0.97997927,0.,0.,-0.07971791,0.,0.,1.05969718,0.,-0.067658 39,0.,0.,0.03383250,0.,0.,0.03382589,0.,0.,-0.06765839,0.,0.,0.0338325 0,0.,0.,0.03382589||0.00031298,0.,0.,-0.00031474,0.,0.,0.00000176,0.,0 .|||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 06 16:01:33 2019.