Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385404/Gau-2419.inp" -scrdir="/scratch/webmo-1704971/385404/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2420. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -- CO -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 Variables: B1 1.12565 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.125649 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.643228 2 8 0 0.000000 0.000000 0.482421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 58.1737680 58.1737680 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** There are 30 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.5652100470 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 54 RedAO= T EigKep= 1.28D-03 NBF= 26 4 12 12 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=15203041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -113.352011655 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.23773 -10.29408 -1.17789 -0.58670 -0.48677 Alpha occ. eigenvalues -- -0.48677 -0.38779 Alpha virt. eigenvalues -- -0.04117 -0.04117 0.02707 0.05801 0.06944 Alpha virt. eigenvalues -- 0.06944 0.17432 0.20531 0.20531 0.25615 Alpha virt. eigenvalues -- 0.37783 0.52064 0.52064 0.62177 0.62177 Alpha virt. eigenvalues -- 0.62419 0.83737 0.84195 0.84195 0.93268 Alpha virt. eigenvalues -- 1.01578 1.01578 1.34048 1.40010 1.50905 Alpha virt. eigenvalues -- 1.50905 1.91529 1.91529 2.43092 2.69000 Alpha virt. eigenvalues -- 2.69000 3.07772 3.17739 3.17739 3.34864 Alpha virt. eigenvalues -- 3.34864 3.71376 4.93710 4.93710 5.88131 Alpha virt. eigenvalues -- 6.64402 6.64402 6.89908 6.89908 7.10813 Alpha virt. eigenvalues -- 23.91314 49.81156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.23773 -10.29408 -1.17789 -0.58670 -0.48677 1 1 C 1S -0.00005 0.56276 -0.06476 0.07397 0.00000 2 2S 0.00022 0.46356 -0.09678 0.11703 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.14999 5 2PZ 0.00010 0.00181 0.11161 -0.06077 0.00000 6 3S -0.00009 0.02182 0.24540 -0.34497 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.20981 9 3PZ -0.00072 0.00815 0.12246 -0.08773 0.00000 10 4S 0.00318 -0.00097 0.04045 -0.26116 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.10950 13 4PZ 0.00259 0.00303 0.00520 -0.03603 0.00000 14 5S -0.00155 -0.00126 0.01326 -0.00317 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.01060 17 5PZ -0.00126 -0.00074 0.00924 0.00644 0.00000 18 6D 0 -0.00077 0.00217 0.02382 -0.01206 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.02510 21 6D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00011 0.00233 0.01578 -0.01171 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.02681 26 7D+2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.55124 -0.00020 -0.11070 -0.06301 0.00000 29 2S 0.46980 -0.00011 -0.17722 -0.10256 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.26049 32 2PZ -0.00099 -0.00104 -0.08862 0.23598 0.00000 33 3S 0.01346 0.00092 0.51438 0.31265 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.38574 36 3PZ -0.00074 0.00353 -0.12334 0.32471 0.00000 37 4S -0.00929 -0.01605 0.30562 0.43721 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.30233 40 4PZ 0.00134 0.00876 -0.03283 0.17892 0.00000 41 5S 0.00304 0.00498 -0.02579 0.07863 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.01360 44 5PZ 0.00035 -0.00320 -0.00322 -0.00173 0.00000 45 6D 0 0.00032 0.00017 0.00962 -0.01048 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00917 48 6D+2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00009 -0.00373 0.01020 -0.01000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 -0.03518 53 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.48677 -0.38779 -0.04117 -0.04117 0.02707 1 1 C 1S 0.00000 -0.07804 0.00000 0.00000 0.02200 2 2S 0.00000 -0.12607 0.00000 0.00000 0.03685 3 2PX 0.14999 0.00000 0.23162 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.23162 0.00000 5 2PZ 0.00000 -0.21225 0.00000 0.00000 0.05299 6 3S 0.00000 0.35978 0.00000 0.00000 -0.15628 7 3PX 0.20981 0.00000 0.35863 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.35863 0.00000 9 3PZ 0.00000 -0.27819 0.00000 0.00000 0.10089 10 4S 0.00000 0.53443 0.00000 0.00000 0.66400 11 4PX 0.10950 0.00000 0.55052 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.55052 0.00000 13 4PZ 0.00000 -0.14238 0.00000 0.00000 0.63661 14 5S 0.00000 0.06913 0.00000 0.00000 2.33172 15 5PX 0.01060 0.00000 0.34863 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.34863 0.00000 17 5PZ 0.00000 -0.00339 0.00000 0.00000 0.71754 18 6D 0 0.00000 -0.02010 0.00000 0.00000 -0.00499 19 6D+1 0.02510 0.00000 -0.01102 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 -0.01102 0.00000 21 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 -0.02057 0.00000 0.00000 0.05629 24 7D+1 0.02681 0.00000 -0.01387 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.01387 0.00000 26 7D+2 0.00000 -0.00000 0.00000 0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.00000 0.00838 0.00000 0.00000 0.01993 29 2S 0.00000 0.01421 0.00000 0.00000 0.03358 30 2PX 0.26049 0.00000 -0.18134 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 -0.18134 0.00000 32 2PZ 0.00000 0.13003 0.00000 0.00000 -0.03225 33 3S 0.00000 -0.05201 0.00000 0.00000 -0.12156 34 3PX 0.38574 0.00000 -0.27083 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 -0.27083 0.00000 36 3PZ 0.00000 0.18316 0.00000 0.00000 -0.04011 37 4S 0.00000 -0.00956 0.00000 0.00000 -0.42611 38 4PX 0.30233 0.00000 -0.32203 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 -0.32203 0.00000 40 4PZ 0.00000 0.12449 0.00000 0.00000 0.12165 41 5S 0.00000 -0.01983 0.00000 0.00000 -2.09102 42 5PX 0.01360 0.00000 -0.28770 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 -0.28770 0.00000 44 5PZ 0.00000 0.03189 0.00000 0.00000 0.53685 45 6D 0 0.00000 -0.00671 0.00000 0.00000 0.00122 46 6D+1 -0.00917 0.00000 -0.00560 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 -0.00560 0.00000 48 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 -0.00577 0.00000 0.00000 -0.01447 51 7D+1 -0.03518 0.00000 -0.01219 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 -0.01219 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.05801 0.06944 0.06944 0.17432 0.20531 1 1 C 1S -0.02611 0.00000 0.00000 -0.02174 0.00000 2 2S -0.04246 0.00000 0.00000 -0.03071 0.00000 3 2PX 0.00000 0.00000 -0.14394 0.00000 0.01318 4 2PY 0.00000 -0.14394 0.00000 0.00000 0.00000 5 2PZ -0.03707 0.00000 0.00000 0.00325 0.00000 6 3S 0.13265 0.00000 0.00000 -0.01619 0.00000 7 3PX 0.00000 0.00000 -0.18739 0.00000 0.09091 8 3PY 0.00000 -0.18739 0.00000 0.00000 0.00000 9 3PZ -0.04206 0.00000 0.00000 0.00292 0.00000 10 4S 0.05060 0.00000 0.00000 1.92607 0.00000 11 4PX 0.00000 0.00000 -0.48965 0.00000 -0.19401 12 4PY 0.00000 -0.48965 0.00000 0.00000 0.00000 13 4PZ -0.36838 0.00000 0.00000 0.13213 0.00000 14 5S -0.44886 0.00000 0.00000 0.24169 0.00000 15 5PX 0.00000 0.00000 1.16898 0.00000 -1.14682 16 5PY 0.00000 1.16898 0.00000 0.00000 0.00000 17 5PZ 1.22698 0.00000 0.00000 -0.57777 0.00000 18 6D 0 -0.00552 0.00000 0.00000 0.01321 0.00000 19 6D+1 0.00000 0.00000 -0.00321 0.00000 -0.00497 20 6D-1 0.00000 -0.00321 0.00000 0.00000 0.00000 21 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.07090 0.00000 0.00000 0.05039 0.00000 24 7D+1 0.00000 0.00000 -0.02370 0.00000 0.01174 25 7D-1 0.00000 -0.02370 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.01543 0.00000 0.00000 0.00528 0.00000 29 2S 0.02646 0.00000 0.00000 0.00846 0.00000 30 2PX 0.00000 0.00000 0.01893 0.00000 -0.12710 31 2PY 0.00000 0.01893 0.00000 0.00000 0.00000 32 2PZ 0.00659 0.00000 0.00000 -0.06075 0.00000 33 3S -0.10616 0.00000 0.00000 -0.02156 0.00000 34 3PX 0.00000 0.00000 0.01602 0.00000 -0.13933 35 3PY 0.00000 0.01602 0.00000 0.00000 0.00000 36 3PZ 0.00786 0.00000 0.00000 -0.05695 0.00000 37 4S 0.12433 0.00000 0.00000 -0.22828 0.00000 38 4PX 0.00000 0.00000 0.12700 0.00000 -0.50991 39 4PY 0.00000 0.12700 0.00000 0.00000 0.00000 40 4PZ -0.06727 0.00000 0.00000 -0.16323 0.00000 41 5S -0.03294 0.00000 0.00000 -1.18886 0.00000 42 5PX 0.00000 0.00000 -0.00707 0.00000 1.98954 43 5PY 0.00000 -0.00707 0.00000 0.00000 0.00000 44 5PZ -0.21444 0.00000 0.00000 2.20624 0.00000 45 6D 0 -0.00045 0.00000 0.00000 0.00578 0.00000 46 6D+1 0.00000 0.00000 0.00593 0.00000 0.00239 47 6D-1 0.00000 0.00593 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00340 0.00000 0.00000 0.02968 0.00000 51 7D+1 0.00000 0.00000 0.01387 0.00000 0.02385 52 7D-1 0.00000 0.01387 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.20531 0.25615 0.37783 0.52064 0.52064 1 1 C 1S 0.00000 0.01508 -0.04839 0.00000 0.00000 2 2S 0.00000 0.02465 -0.08945 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0.00000 0.00000 0.00000 -0.00000 Gross orbital populations: 1 1 1 C 1S 1.10483 2 2S 0.88326 3 2PX 0.11563 4 2PY 0.11563 5 2PZ 0.30858 6 3S 0.94992 7 3PX 0.25988 8 3PY 0.25988 9 3PZ 0.51187 10 4S 0.89101 11 4PX 0.12814 12 4PY 0.12814 13 4PZ 0.09282 14 5S 0.08529 15 5PX 0.00634 16 5PY 0.00634 17 5PZ 0.00854 18 6D 0 0.01560 19 6D+1 0.00891 20 6D-1 0.00891 21 6D+2 0.00000 22 6D-2 0.00000 23 7D 0 0.00546 24 7D+1 0.02299 25 7D-1 0.02299 26 7D+2 -0.00000 27 7D-2 -0.00000 28 2 O 1S 1.08399 29 2S 0.90913 30 2PX 0.30286 31 2PY 0.30286 32 2PZ 0.36170 33 3S 1.05112 34 3PX 0.64304 35 3PY 0.64304 36 3PZ 0.71405 37 4S 0.79642 38 4PX 0.48379 39 4PY 0.48379 40 4PZ 0.26262 41 5S -0.01643 42 5PX 0.01358 43 5PY 0.01358 44 5PZ -0.02576 45 6D 0 0.00253 46 6D+1 0.00098 47 6D-1 0.00098 48 6D+2 -0.00000 49 6D-2 0.00000 50 7D 0 0.00346 51 7D+1 0.01385 52 7D-1 0.01385 53 7D+2 -0.00000 54 7D-2 -0.00000 Condensed to atoms (all electrons): 1 2 1 C 5.578355 0.362611 2 O 0.362611 7.696424 Mulliken charges: 1 1 C 0.059035 2 O -0.059035 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059035 2 O -0.059035 Electronic spatial extent (au): = 40.0578 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0975 Tot= 0.0975 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.3316 YY= -10.3316 ZZ= -12.3493 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6725 YY= 0.6725 ZZ= -1.3451 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.3401 XYY= 0.0000 XXY= 0.0000 XXZ= 1.2671 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2671 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6595 YYYY= -9.6595 ZZZZ= -37.5775 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2198 XXZZ= -7.3389 YYZZ= -7.3389 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.256521004697D+01 E-N=-3.114423262846D+02 KE= 1.130081146416D+02 Symmetry A1 KE= 1.047570031062D+02 Symmetry A2 KE= 6.754187512245D-51 Symmetry B1 KE= 4.125555767666D+00 Symmetry B2 KE= 4.125555767666D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.237729 29.126495 2 O -10.294077 15.955090 3 O -1.177886 2.953955 4 O -0.586703 2.716287 5 O -0.486771 2.062778 6 O -0.486771 2.062778 7 O -0.387794 1.626674 8 V -0.041174 1.626368 9 V -0.041174 1.626368 10 V 0.027071 0.283319 11 V 0.058014 0.248748 12 V 0.069438 0.377308 13 V 0.069438 0.377308 14 V 0.174324 0.401198 15 V 0.205315 0.609105 16 V 0.205315 0.609105 17 V 0.256147 0.764898 18 V 0.377833 1.195602 19 V 0.520640 1.468383 20 V 0.520640 1.468383 21 V 0.621767 1.113026 22 V 0.621767 1.113026 23 V 0.624186 2.241855 24 V 0.837370 2.846481 25 V 0.841946 1.407077 26 V 0.841946 1.407077 27 V 0.932681 2.118373 28 V 1.015780 2.632942 29 V 1.015780 2.632942 30 V 1.340483 3.174292 31 V 1.400100 4.241872 32 V 1.509055 2.387946 33 V 1.509055 2.387946 34 V 1.915292 3.104594 35 V 1.915292 3.104594 36 V 2.430915 4.042460 37 V 2.690004 6.153312 38 V 2.690004 6.153312 39 V 3.077718 6.540743 40 V 3.177394 4.900811 41 V 3.177394 4.900811 42 V 3.348642 5.282476 43 V 3.348642 5.282476 44 V 3.713757 6.746601 45 V 4.937099 11.711972 46 V 4.937099 11.711972 47 V 5.881312 12.598631 48 V 6.644020 10.164846 49 V 6.644020 10.164846 50 V 6.899079 10.428995 51 V 6.899079 10.428995 52 V 7.108127 10.724811 53 V 23.913140 60.430871 54 V 49.811558 123.701959 Total kinetic energy from orbitals= 1.130081146416D+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 /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: CO Storage needed: 9084 in NPA, 11857 in NBO (********** available) GSVD: LWork= 746 too small for GESVD, short by 3315 words or 3315 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99980 -10.15683 2 C 1 S Val( 2S) 1.63884 -0.44618 3 C 1 S Ryd( 3S) 0.02847 0.60955 4 C 1 S Ryd( 4S) 0.00005 4.97910 5 C 1 S Ryd( 5S) 0.00000 18.44586 6 C 1 px Val( 2p) 0.45764 -0.10399 7 C 1 px Ryd( 4p) 0.00003 1.02346 8 C 1 px Ryd( 5p) 0.00000 2.04592 9 C 1 px Ryd( 3p) 0.00003 0.18864 10 C 1 py Val( 2p) 0.45764 -0.10399 11 C 1 py Ryd( 4p) 0.00003 1.02346 12 C 1 py Ryd( 5p) 0.00000 2.04592 13 C 1 py Ryd( 3p) 0.00003 0.18864 14 C 1 pz Val( 2p) 0.91186 0.03765 15 C 1 pz Ryd( 4p) 0.01063 1.19309 16 C 1 pz Ryd( 5p) 0.00031 1.75465 17 C 1 pz Ryd( 3p) 0.00007 0.28075 18 C 1 dxy Ryd( 4d) 0.00000 2.27930 19 C 1 dxy Ryd( 3d) 0.00000 1.68290 20 C 1 dxz Ryd( 4d) 0.00160 2.71631 21 C 1 dxz Ryd( 3d) 0.00000 2.04753 22 C 1 dyz Ryd( 4d) 0.00160 2.71631 23 C 1 dyz Ryd( 3d) 0.00000 2.04753 24 C 1 dx2y2 Ryd( 4d) 0.00000 2.27930 25 C 1 dx2y2 Ryd( 3d) 0.00000 1.68290 26 C 1 dz2 Ryd( 4d) 0.00151 3.45317 27 C 1 dz2 Ryd( 3d) 0.00003 2.55663 28 O 2 S Cor( 1S) 1.99973 -18.96370 29 O 2 S Val( 2S) 1.72587 -1.02997 30 O 2 S Ryd( 3S) 0.00451 0.77858 31 O 2 S Ryd( 4S) 0.00014 1.62624 32 O 2 S Ryd( 5S) 0.00000 49.35417 33 O 2 px Val( 2p) 1.53288 -0.36747 34 O 2 px Ryd( 3p) 0.00001 0.92117 35 O 2 px Ryd( 5p) 0.00001 3.43950 36 O 2 px Ryd( 4p) 0.00000 1.75162 37 O 2 py Val( 2p) 1.53288 -0.36747 38 O 2 py Ryd( 3p) 0.00001 0.92117 39 O 2 py Ryd( 5p) 0.00001 3.43950 40 O 2 py Ryd( 4p) 0.00000 1.75162 41 O 2 pz Val( 2p) 1.66071 -0.43103 42 O 2 pz Ryd( 3p) 0.00100 1.08719 43 O 2 pz Ryd( 5p) 0.00007 4.52440 44 O 2 pz Ryd( 4p) 0.00002 1.55869 45 O 2 dxy Ryd( 3d) 0.00000 1.40307 46 O 2 dxy Ryd( 4d) 0.00000 6.58696 47 O 2 dxz Ryd( 3d) 0.00779 1.50277 48 O 2 dxz Ryd( 4d) 0.00000 6.74984 49 O 2 dyz Ryd( 3d) 0.00779 1.50277 50 O 2 dyz Ryd( 4d) 0.00000 6.74984 51 O 2 dx2y2 Ryd( 3d) 0.00000 1.40307 52 O 2 dx2y2 Ryd( 4d) 0.00000 6.58696 53 O 2 dz2 Ryd( 3d) 0.01637 2.07956 54 O 2 dz2 Ryd( 4d) 0.00001 6.98898 WARNING: Population inversion found on atom C 1 Population inversion found on atom O 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.48982 1.99980 3.46598 0.04440 5.51018 O 2 -0.48982 1.99973 6.45233 0.03776 8.48982 ======================================================================= * Total * -0.00000 3.99953 9.91832 0.08215 14.00000 Natural Population -------------------------------------------------------- Core 3.99953 ( 99.9882% of 4) Valence 9.91832 ( 99.1832% of 10) Natural Minimal Basis 13.91785 ( 99.4132% of 14) Natural Rydberg Basis 0.08215 ( 0.5868% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.64)2p( 1.83)3S( 0.03)4p( 0.01) O 2 [core]2S( 1.73)2p( 4.73)3d( 0.03) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98950 0.01050 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99953 ( 99.988% of 4) Valence Lewis 9.98998 ( 99.900% of 10) ================== ============================ Total Lewis 13.98950 ( 99.925% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01050 ( 0.075% of 14) ================== ============================ Total non-Lewis 0.01050 ( 0.075% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - O 2 ( 29.22%) 0.5405* C 1 s( 27.90%)p 2.58( 71.91%)d 0.01( 0.19%) -0.0000 0.4901 0.1969 0.0030 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8438 -0.0828 -0.0118 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0434 0.0066 ( 70.78%) 0.8413* O 2 s( 45.74%)p 1.17( 53.34%)d 0.02( 0.92%) 0.0000 0.6749 -0.0426 -0.0023 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7302 0.0150 0.0009 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0959 0.0019 2. (2.00000) BD ( 2) C 1 - O 2 ( 22.97%) 0.4792* C 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0081 0.0018 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0590 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 77.03%) 0.8777* O 2 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 0.0028 -0.0021 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0711 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) C 1 - O 2 ( 22.97%) 0.4792* C 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0081 0.0018 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0590 -0.0032 0.0000 0.0000 0.0000 0.0000 ( 77.03%) 0.8777* O 2 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 0.0028 -0.0021 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0711 0.0016 0.0000 0.0000 0.0000 0.0000 4. (1.99980) 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 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 5. (1.99973) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 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. (1.99856) LP ( 1) C 1 s( 75.08%)p 0.33( 24.90%)d 0.00( 0.02%) -0.0001 0.8659 -0.0323 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4979 -0.0326 -0.0045 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0135 -0.0006 7. (1.99142) LP ( 1) O 2 s( 54.36%)p 0.84( 45.49%)d 0.00( 0.15%) -0.0003 0.7368 0.0277 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6745 0.0051 0.0055 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0383 -0.0008 8. (0.00879) RY*( 1) C 1 s( 43.70%)p 1.28( 55.89%)d 0.01( 0.41%) 0.0000 -0.0968 0.6506 -0.0656 0.0039 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.1666 -0.7148 0.1419 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0617 -0.0180 9. (0.00006) RY*( 2) C 1 s( 35.90%)p 1.64( 58.82%)d 0.15( 5.28%) 10. (0.00000) RY*( 3) C 1 s( 99.40%)p 0.01( 0.60%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY*(10) C 1 s( 92.15%)p 0.09( 7.85%)d 0.00( 0.00%) 18. (0.00000) RY*(11) C 1 s( 22.33%)p 3.16( 70.66%)d 0.31( 7.01%) 19. (0.00000) RY*(12) C 1 s( 3.08%)p31.35( 96.71%)d 0.07( 0.21%) 20. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 23. (0.00000) RY*(16) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 25. (0.00000) RY*(18) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(19) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(20) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00001) RY*(21) C 1 s( 0.43%)p 6.81( 2.90%)d99.99( 96.68%) 29. (0.00000) RY*(22) C 1 s( 0.03%)p99.99( 9.78%)d99.99( 90.20%) 30. (0.00157) RY*( 1) O 2 s( 32.52%)p 1.27( 41.22%)d 0.81( 26.25%) 0.0000 0.0317 0.5052 -0.2627 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0795 -0.6336 0.0579 0.0341 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.5112 -0.0350 31. (0.00006) RY*( 2) O 2 s( 39.02%)p 0.72( 27.95%)d 0.85( 33.03%) 32. (0.00001) RY*( 3) O 2 s( 2.52%)p31.96( 80.62%)d 6.68( 16.86%) 33. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY*( 9) O 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*(10) O 2 s( 28.36%)p 2.16( 61.29%)d 0.36( 10.35%) 40. (0.00000) RY*(11) O 2 s( 3.03%)p28.97( 87.67%)d 3.07( 9.30%) 41. (0.00000) RY*(12) O 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 42. (0.00000) RY*(13) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(14) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 45. (0.00000) RY*(16) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 47. (0.00000) RY*(18) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(19) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(20) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(21) O 2 s( 94.08%)p 0.02( 2.20%)d 0.04( 3.72%) 51. (0.00000) RY*(22) O 2 s( 0.37%)p 0.54( 0.20%)d99.99( 99.43%) 52. (0.00000) BD*( 1) C 1 - O 2 ( 70.78%) 0.8413* C 1 s( 27.90%)p 2.58( 71.91%)d 0.01( 0.19%) ( 29.22%) -0.5405* O 2 s( 45.74%)p 1.17( 53.34%)d 0.02( 0.92%) 53. (0.00000) BD*( 2) C 1 - O 2 ( 77.03%) 0.8777* C 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) ( 22.97%) -0.4792* O 2 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 54. (0.00000) BD*( 3) C 1 - O 2 ( 77.03%) 0.8777* C 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) ( 22.97%) -0.4792* O 2 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 8. RY*( 1) C 1 0.77 2.47 0.039 4. CR ( 1) C 1 / 30. RY*( 1) O 2 1.36 11.18 0.110 5. CR ( 1) O 2 / 8. RY*( 1) C 1 5.54 20.17 0.299 5. CR ( 1) O 2 / 9. RY*( 2) C 1 0.52 19.86 0.091 6. LP ( 1) C 1 / 30. RY*( 1) O 2 1.85 1.52 0.047 7. LP ( 1) O 2 / 8. RY*( 1) C 1 13.61 2.00 0.147 7. LP ( 1) O 2 / 18. RY*( 11) C 1 0.89 2.40 0.041 7. LP ( 1) O 2 / 29. RY*( 22) C 1 0.67 3.39 0.043 7. LP ( 1) O 2 / 30. RY*( 1) O 2 0.62 1.82 0.030 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO) 1. BD ( 1) C 1 - O 2 2.00000 -1.25673 8(g) 2. BD ( 2) C 1 - O 2 2.00000 -0.48677 3. BD ( 3) C 1 - O 2 2.00000 -0.48677 4. CR ( 1) C 1 1.99980 -10.15701 30(v) 5. CR ( 1) O 2 1.99973 -18.96470 8(v),9(v) 6. LP ( 1) C 1 1.99856 -0.49582 30(v) 7. LP ( 1) O 2 1.99142 -0.79404 8(v),18(v),29(v),30(g) 8. RY*( 1) C 1 0.00879 1.21009 9. RY*( 2) C 1 0.00006 0.89741 10. RY*( 3) C 1 0.00000 19.07874 11. RY*( 4) C 1 0.00000 1.02577 12. RY*( 5) C 1 0.00000 2.04589 13. RY*( 6) C 1 0.00000 0.18859 14. RY*( 7) C 1 0.00000 1.02577 15. RY*( 8) C 1 0.00000 2.04589 16. RY*( 9) C 1 0.00000 0.18859 17. RY*( 10) C 1 0.00000 4.37138 18. RY*( 11) C 1 0.00000 1.60538 19. RY*( 12) C 1 0.00000 0.23321 20. RY*( 13) C 1 0.00000 2.27930 21. RY*( 14) C 1 0.00000 1.68290 22. RY*( 15) C 1 0.00000 2.70904 23. RY*( 16) C 1 0.00000 2.04741 24. RY*( 17) C 1 0.00000 2.70904 25. RY*( 18) C 1 0.00000 2.04741 26. RY*( 19) C 1 0.00000 2.27930 27. RY*( 20) C 1 0.00000 1.68290 28. RY*( 21) C 1 0.00001 3.17966 29. RY*( 22) C 1 0.00000 2.59381 30. RY*( 1) O 2 0.00157 1.02145 31. RY*( 2) O 2 0.00006 1.21123 32. RY*( 3) O 2 0.00001 1.64404 33. RY*( 4) O 2 0.00000 0.92134 34. RY*( 5) O 2 0.00000 3.43952 35. RY*( 6) O 2 0.00000 1.75161 36. RY*( 7) O 2 0.00000 0.92134 37. RY*( 8) O 2 0.00000 3.43952 38. RY*( 9) O 2 0.00000 1.75161 39. RY*( 10) O 2 0.00000 1.11607 40. RY*( 11) O 2 0.00000 4.69562 41. RY*( 12) O 2 0.00000 49.36457 42. RY*( 13) O 2 0.00000 1.40307 43. RY*( 14) O 2 0.00000 6.58696 44. RY*( 15) O 2 0.00000 1.50625 45. RY*( 16) O 2 0.00000 6.74981 46. RY*( 17) O 2 0.00000 1.50625 47. RY*( 18) O 2 0.00000 6.74981 48. RY*( 19) O 2 0.00000 1.40307 49. RY*( 20) O 2 0.00000 6.58696 50. RY*( 21) O 2 0.00000 1.98387 51. RY*( 22) O 2 0.00000 6.95633 52. BD*( 1) C 1 - O 2 0.00000 0.78598 53. BD*( 2) C 1 - O 2 0.00000 0.01683 54. BD*( 3) C 1 - O 2 0.00000 0.01683 ------------------------------- Total Lewis 13.98950 ( 99.9250%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01050 ( 0.0750%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C1O1\ESSELMAN\04-Jun-2026 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\CO\\0,1\C\O, 1,1.125649\\Version=ES64L-G16RevC.01\State=1-SG\HF=-113.3520117\RMSD=7 .500e-09\Dipole=0.,0.,0.038346\Quadrupole=0.5000244,0.5000244,-1.00004 89,0.,0.,0.\PG=C*V [C*(C1O1)]\\@ The archive entry for this job was punched. TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 1 minutes 6.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 4 15:28:58 2026.