Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385434/Gau-58326.inp" -scrdir="/scratch/webmo-1704971/385434/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 58327. 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 5-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; ----------------- CH2O formaldehyde ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.2002 B2 1.10752 B3 1.10752 A1 121.8645 A2 121.8645 D1 180. 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 1.200203 3 1 0 0.940615 0.000000 -0.584673 4 1 0 -0.940615 0.000000 -0.584673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.200203 0.000000 3 H 1.107519 2.017558 0.000000 4 H 1.107519 2.017558 1.881230 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.527017 2 8 0 0.000000 0.000000 0.673186 3 1 0 -0.000000 0.940615 -1.111690 4 1 0 -0.000000 -0.940615 -1.111690 --------------------------------------------------------------------- Rotational constants (GHZ): 283.3859149 39.1435150 34.3928950 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 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3750265517 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 66 RedAO= T EigKep= 1.62D-03 NBF= 31 5 13 17 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 31 5 13 17 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 (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=16747088. 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) = -114.544267478 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14990 -10.27718 -1.07630 -0.64446 -0.50750 Alpha occ. eigenvalues -- -0.46527 -0.41405 -0.28138 Alpha virt. eigenvalues -- -0.06350 0.00801 0.03934 0.04273 0.06503 Alpha virt. eigenvalues -- 0.12830 0.17912 0.18457 0.21962 0.23081 Alpha virt. eigenvalues -- 0.26750 0.31738 0.45096 0.46644 0.50732 Alpha virt. eigenvalues -- 0.56779 0.58350 0.61176 0.78442 0.78718 Alpha virt. eigenvalues -- 0.84181 0.96295 0.96884 1.06341 1.12671 Alpha virt. eigenvalues -- 1.23933 1.42331 1.44514 1.51939 1.60955 Alpha virt. eigenvalues -- 1.66079 1.90750 1.91010 2.07484 2.12551 Alpha virt. eigenvalues -- 2.26614 2.27581 2.47714 2.68694 2.71365 Alpha virt. eigenvalues -- 2.76411 3.11936 3.16631 3.21744 3.30360 Alpha virt. eigenvalues -- 3.47290 3.87490 3.98358 4.98557 5.02462 Alpha virt. eigenvalues -- 5.92105 6.74774 6.79999 6.95352 7.10977 Alpha virt. eigenvalues -- 7.15775 23.99230 49.87162 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.14990 -10.27718 -1.07630 -0.64446 -0.50750 1 1 C 1S -0.00000 0.56296 -0.06453 -0.09170 0.00000 2 2S 0.00001 0.46314 -0.09773 -0.14401 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.20435 5 2PZ 0.00026 0.00016 0.09412 -0.09951 0.00000 6 3S 0.00073 0.02087 0.25257 0.40226 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.27831 9 3PZ -0.00039 0.00415 0.10922 -0.12296 0.00000 10 4S 0.00520 0.00033 0.04394 0.29166 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.14056 13 4PZ 0.00248 0.00177 0.00546 -0.05354 0.00000 14 5S -0.00180 -0.00205 0.01569 0.00989 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.01654 17 5PZ -0.00112 0.00001 0.00808 -0.00783 0.00000 18 6D 0 -0.00046 0.00136 0.01999 -0.00397 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 -0.00103 21 6D+2 -0.00003 -0.00059 -0.00101 -0.00797 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00004 0.00155 0.01344 0.00116 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 0.00888 26 7D+2 -0.00072 -0.00140 0.00516 0.00164 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S 0.55130 -0.00010 -0.10797 0.04825 0.00000 29 2S 0.46980 -0.00014 -0.17286 0.07837 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.13636 32 2PZ -0.00123 -0.00072 -0.07898 -0.05079 0.00000 33 3S 0.01345 0.00161 0.50040 -0.23778 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.19943 36 3PZ -0.00029 0.00194 -0.11679 -0.06827 0.00000 37 4S -0.01017 -0.01159 0.33308 -0.24058 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.14679 40 4PZ 0.00207 0.00711 -0.04484 -0.03950 0.00000 41 5S 0.00261 0.00302 -0.02100 -0.02646 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 -0.00306 44 5PZ 0.00047 -0.00231 -0.00120 0.00612 0.00000 45 6D 0 0.00028 0.00029 0.00846 0.00141 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 -0.00659 48 6D+2 -0.00000 -0.00006 0.00071 -0.00035 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00032 -0.00309 0.01268 0.00249 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 -0.02212 53 7D+2 0.00012 0.00032 0.00223 -0.00177 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 H 1S -0.00002 0.00037 0.01603 0.11269 0.11982 56 2S -0.00122 -0.00371 0.02181 0.14813 0.17696 57 3S 0.00027 0.00176 -0.00262 0.01163 0.04060 58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 4PY 0.00018 0.00151 -0.00250 -0.01987 -0.01250 60 4PZ -0.00043 -0.00103 0.00419 0.00835 0.01225 61 4 H 1S -0.00002 0.00037 0.01603 0.11269 -0.11982 62 2S -0.00122 -0.00371 0.02181 0.14813 -0.17696 63 3S 0.00027 0.00176 -0.00262 0.01163 -0.04060 64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 4PY -0.00018 -0.00151 0.00250 0.01987 -0.01250 66 4PZ -0.00043 -0.00103 0.00419 0.00835 -0.01225 6 7 8 9 10 (A1)--O (B1)--O (B2)--O (B1)--V (A1)--V Eigenvalues -- -0.46527 -0.41405 -0.28138 -0.06350 0.00801 1 1 C 1S 0.01603 0.00000 0.00000 0.00000 0.03841 2 2S 0.02551 0.00000 0.00000 0.00000 0.06365 3 2PX 0.00000 0.16504 0.00000 0.21032 0.00000 4 2PY 0.00000 0.00000 -0.06913 0.00000 0.00000 5 2PZ -0.17071 0.00000 0.00000 0.00000 0.06904 6 3S -0.08907 0.00000 0.00000 0.00000 -0.21918 7 3PX 0.00000 0.24482 0.00000 0.31599 0.00000 8 3PY 0.00000 0.00000 -0.09250 0.00000 0.00000 9 3PZ -0.23834 0.00000 0.00000 0.00000 0.11632 10 4S -0.03229 0.00000 0.00000 0.00000 -0.15717 11 4PX 0.00000 0.17003 0.00000 0.51779 0.00000 12 4PY 0.00000 0.00000 -0.06151 0.00000 0.00000 13 4PZ -0.12247 0.00000 0.00000 0.00000 0.48444 14 5S 0.00526 0.00000 0.00000 0.00000 1.81617 15 5PX 0.00000 0.01795 0.00000 0.32576 0.00000 16 5PY 0.00000 0.00000 -0.00386 0.00000 0.00000 17 5PZ -0.00245 0.00000 0.00000 0.00000 -0.34849 18 6D 0 -0.01578 0.00000 0.00000 0.00000 -0.00070 19 6D+1 0.00000 0.01826 0.00000 -0.01500 0.00000 20 6D-1 0.00000 0.00000 0.03038 0.00000 0.00000 21 6D+2 -0.00397 0.00000 0.00000 0.00000 0.00010 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.01099 0.00000 0.00000 0.00000 0.04573 24 7D+1 0.00000 0.02117 0.00000 -0.05783 0.00000 25 7D-1 0.00000 0.00000 0.05503 0.00000 0.00000 26 7D+2 -0.00388 0.00000 0.00000 0.00000 0.02274 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 O 1S -0.04420 0.00000 0.00000 0.00000 0.00387 29 2S -0.07151 0.00000 0.00000 0.00000 0.00652 30 2PX 0.00000 0.23582 0.00000 -0.19547 0.00000 31 2PY 0.00000 0.00000 0.26909 0.00000 0.00000 32 2PZ 0.24700 0.00000 0.00000 0.00000 -0.02856 33 3S 0.21200 0.00000 0.00000 0.00000 -0.02418 34 3PX 0.00000 0.34933 0.00000 -0.28748 0.00000 35 3PY 0.00000 0.00000 0.39247 0.00000 0.00000 36 3PZ 0.34798 0.00000 0.00000 0.00000 -0.03468 37 4S 0.33573 0.00000 0.00000 0.00000 -0.16013 38 4PX 0.00000 0.28507 0.00000 -0.30809 0.00000 39 4PY 0.00000 0.00000 0.35269 0.00000 0.00000 40 4PZ 0.21263 0.00000 0.00000 0.00000 0.03150 41 5S 0.09780 0.00000 0.00000 0.00000 -0.97346 42 5PX 0.00000 0.01785 0.00000 -0.30278 0.00000 43 5PY 0.00000 0.00000 0.10416 0.00000 0.00000 44 5PZ 0.01537 0.00000 0.00000 0.00000 0.35159 45 6D 0 -0.01157 0.00000 0.00000 0.00000 0.00076 46 6D+1 0.00000 -0.00798 0.00000 -0.00256 0.00000 47 6D-1 0.00000 0.00000 -0.00369 0.00000 0.00000 48 6D+2 0.00024 0.00000 0.00000 0.00000 0.00032 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.01439 0.00000 0.00000 0.00000 -0.00823 51 7D+1 0.00000 -0.03491 0.00000 -0.00676 0.00000 52 7D-1 0.00000 0.00000 -0.01569 0.00000 0.00000 53 7D+2 0.00117 0.00000 0.00000 0.00000 -0.00261 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 H 1S 0.05195 0.00000 -0.10594 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0.00000 0.00000 55 3 H 1S 0.00037 0.00000 -0.00230 -0.00056 -0.00000 56 2S 0.00148 0.00000 -0.00840 -0.00171 -0.00000 57 3S 0.00177 0.00000 -0.01004 -0.00042 -0.00000 58 4PX 0.00000 0.00003 0.00000 0.00000 -0.00000 59 4PY 0.00002 0.00000 0.00007 -0.00004 -0.00000 60 4PZ -0.00009 0.00000 -0.00012 -0.00000 0.00000 61 4 H 1S 0.00037 -0.00000 -0.00230 -0.00056 -0.00000 62 2S 0.00148 -0.00000 -0.00840 -0.00171 -0.00000 63 3S 0.00177 -0.00000 -0.01004 -0.00042 -0.00000 64 4PX 0.00000 0.00003 0.00000 0.00000 -0.00000 65 4PY 0.00002 0.00000 0.00007 -0.00004 -0.00000 66 4PZ -0.00009 0.00000 -0.00012 -0.00000 0.00000 46 47 48 49 50 46 6D+1 0.00013 47 6D-1 0.00000 0.00011 48 6D+2 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00077 51 7D+1 0.00026 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00019 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 55 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 56 2S 0.00000 0.00001 0.00000 0.00000 -0.00005 57 3S 0.00000 -0.00000 0.00000 0.00000 -0.00003 58 4PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 59 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 60 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00001 61 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 62 2S 0.00000 0.00001 0.00000 0.00000 -0.00005 63 3S -0.00000 -0.00000 0.00000 0.00000 -0.00003 64 4PX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 65 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 52 53 54 55 51 7D+1 0.00244 52 7D-1 0.00000 0.00147 53 7D+2 0.00000 0.00000 0.00002 54 7D-2 0.00000 0.00000 -0.00000 0.00000 55 3 H 1S 0.00000 0.00002 0.00000 0.00000 0.08247 56 2S 0.00000 0.00016 0.00000 0.00000 0.08539 57 3S 0.00000 -0.00016 0.00000 0.00000 0.01858 58 4PX 0.00001 0.00000 -0.00000 -0.00000 0.00000 59 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 60 4PZ 0.00000 0.00002 0.00000 -0.00000 0.00000 61 4 H 1S 0.00000 0.00002 0.00000 0.00000 -0.00001 62 2S 0.00000 0.00016 0.00000 0.00000 -0.00102 63 3S -0.00000 -0.00016 0.00000 0.00000 -0.00455 64 4PX 0.00001 -0.00000 -0.00000 -0.00000 0.00000 65 4PY -0.00000 0.00001 0.00000 0.00000 0.00001 66 4PZ 0.00000 0.00002 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 0.17854 57 3S 0.06208 0.06006 58 4PX 0.00000 0.00000 0.00021 59 4PY 0.00000 0.00000 0.00000 0.00134 60 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00057 61 4 H 1S -0.00102 -0.00455 0.00000 0.00001 0.00000 62 2S -0.00865 -0.01945 0.00000 0.00005 0.00000 63 3S -0.01945 -0.03021 0.00000 -0.00030 0.00000 64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 4PY 0.00005 -0.00030 0.00000 0.00004 -0.00000 66 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 61 62 63 64 65 61 4 H 1S 0.08247 62 2S 0.08539 0.17854 63 3S 0.01858 0.06208 0.06006 64 4PX 0.00000 0.00000 0.00000 0.00021 65 4PY 0.00000 0.00000 0.00000 0.00000 0.00134 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 4PZ 0.00057 Gross orbital populations: 1 1 1 C 1S 1.10362 2 2S 0.88492 3 2PX 0.13832 4 2PY 0.23796 5 2PZ 0.25224 6 3S 0.79759 7 3PX 0.32586 8 3PY 0.51603 9 3PZ 0.47372 10 4S 0.41074 11 4PX 0.22048 12 4PY 0.24900 13 4PZ 0.08357 14 5S 0.02362 15 5PX 0.01244 16 5PY 0.01443 17 5PZ 0.00798 18 6D 0 0.01023 19 6D+1 0.00486 20 6D-1 0.01520 21 6D+2 0.00128 22 6D-2 0.00000 23 7D 0 0.00496 24 7D+1 0.01560 25 7D-1 0.07695 26 7D+2 -0.00007 27 7D-2 0.00000 28 2 O 1S 1.08398 29 2S 0.90918 30 2PX 0.25026 31 2PY 0.39732 32 2PZ 0.31775 33 3S 1.02870 34 3PX 0.54112 35 3PY 0.79793 36 3PZ 0.66365 37 4S 0.85443 38 4PX 0.45097 39 4PY 0.57638 40 4PZ 0.31260 41 5S 0.03754 42 5PX 0.01911 43 5PY 0.03769 44 5PZ -0.00192 45 6D 0 0.00214 46 6D+1 0.00080 47 6D-1 0.00063 48 6D+2 0.00000 49 6D-2 0.00000 50 7D 0 0.00632 51 7D+1 0.01428 52 7D-1 0.00828 53 7D+2 0.00004 54 7D-2 0.00000 55 3 H 1S 0.27761 56 2S 0.51090 57 3S 0.09296 58 4PX 0.00295 59 4PY 0.01399 60 4PZ 0.00623 61 4 H 1S 0.27761 62 2S 0.51090 63 3S 0.09296 64 4PX 0.00295 65 4PY 0.01399 66 4PZ 0.00623 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.682160 0.395072 0.402156 0.402156 2 O 0.395072 8.040968 -0.063440 -0.063440 3 H 0.402156 -0.063440 0.655290 -0.089359 4 H 0.402156 -0.063440 -0.089359 0.655290 Mulliken charges: 1 1 C 0.118455 2 O -0.309160 3 H 0.095353 4 H 0.095353 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.309160 2 O -0.309160 Electronic spatial extent (au): = 60.6745 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.4336 Tot= 2.4336 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7751 YY= -11.7064 ZZ= -12.3382 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1648 YY= 0.2335 ZZ= -0.3983 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.4302 XYY= 0.0000 XXY= -0.0000 XXZ= 0.6587 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.5677 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7518 YYYY= -18.9509 ZZZZ= -46.6353 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -5.2762 XXZZ= -9.5510 YYZZ= -10.6761 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.137502655174D+01 E-N=-3.317920621809D+02 KE= 1.141430919678D+02 Symmetry A1 KE= 1.036735650176D+02 Symmetry A2 KE= 2.186853644029D-35 Symmetry B1 KE= 3.692824418671D+00 Symmetry B2 KE= 6.776702531494D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.149900 29.130156 2 (A1)--O -10.277177 15.956141 3 (A1)--O -1.076304 2.767014 4 (A1)--O -0.644465 1.622201 5 (B2)--O -0.507498 1.276404 6 (A1)--O -0.465269 2.361270 7 (B1)--O -0.414045 1.846412 8 (B2)--O -0.281379 2.111947 9 (B1)--V -0.063504 1.662367 10 (A1)--V 0.008012 0.341575 11 (A1)--V 0.039340 0.263956 12 (B2)--V 0.042726 0.248719 13 (B1)--V 0.065028 0.365841 14 (A1)--V 0.128302 0.702733 15 (B2)--V 0.179122 0.872791 16 (A1)--V 0.184574 0.415054 17 (B1)--V 0.219622 0.636524 18 (B2)--V 0.230807 0.576934 19 (A1)--V 0.267497 0.913993 20 (A1)--V 0.317385 1.049458 21 (A1)--V 0.450960 1.354348 22 (B2)--V 0.466439 1.183123 23 (B1)--V 0.507324 1.497649 24 (A2)--V 0.567792 1.108089 25 (A1)--V 0.583499 2.176871 26 (B2)--V 0.611760 1.685572 27 (A1)--V 0.784422 2.595327 28 (B1)--V 0.787176 1.423667 29 (A1)--V 0.841813 1.563633 30 (B2)--V 0.962951 1.628514 31 (A1)--V 0.968841 1.841207 32 (B1)--V 1.063407 2.648256 33 (B2)--V 1.126710 2.579251 34 (A1)--V 1.239328 3.114369 35 (A2)--V 1.423315 2.192661 36 (A1)--V 1.445145 4.142348 37 (B2)--V 1.519392 2.375671 38 (A1)--V 1.609554 2.422191 39 (B1)--V 1.660790 2.397448 40 (A2)--V 1.907496 2.595688 41 (B1)--V 1.910104 2.994993 42 (A1)--V 2.074844 3.446466 43 (B2)--V 2.125513 3.989470 44 (B2)--V 2.266137 3.162567 45 (A1)--V 2.275815 3.429307 46 (A1)--V 2.477144 3.841433 47 (B2)--V 2.686938 3.916944 48 (B1)--V 2.713646 6.190141 49 (A1)--V 2.764111 4.412585 50 (B2)--V 3.119361 6.074304 51 (A2)--V 3.166312 4.904136 52 (A1)--V 3.217444 6.165768 53 (B1)--V 3.303595 5.159526 54 (A1)--V 3.472900 5.746519 55 (A1)--V 3.874897 6.848545 56 (B2)--V 3.983583 6.100962 57 (B1)--V 4.985573 11.756050 58 (B2)--V 5.024617 11.754123 59 (A1)--V 5.921051 12.291024 60 (A2)--V 6.747741 10.177339 61 (A1)--V 6.799992 10.237588 62 (B1)--V 6.953521 10.402288 63 (B2)--V 7.109770 10.516173 64 (A1)--V 7.157749 10.636809 65 (A1)--V 23.992295 60.430362 66 (A1)--V 49.871624 123.711674 Total kinetic energy from orbitals= 1.141430919678D+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: CH2O formaldehyde Storage needed: 13452 in NPA, 17665 in NBO (********** available) GSVD: LWork= 1002 too small for GESVD, short by 5355 words or 5355 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99966 -10.16158 2 C 1 S Val( 2S) 1.03454 -0.28185 3 C 1 S Ryd( 3S) 0.01167 0.56446 4 C 1 S Ryd( 5S) 0.00002 21.45467 5 C 1 S Ryd( 4S) 0.00000 2.06877 6 C 1 px Val( 2p) 0.68455 -0.15448 7 C 1 px Ryd( 3p) 0.00088 0.79149 8 C 1 px Ryd( 5p) 0.00014 1.36946 9 C 1 px Ryd( 4p) 0.00001 1.09264 10 C 1 py Val( 2p) 1.09751 -0.09045 11 C 1 py Ryd( 4p) 0.00066 1.12711 12 C 1 py Ryd( 5p) 0.00035 1.62576 13 C 1 py Ryd( 3p) 0.00002 0.98812 14 C 1 pz Val( 2p) 0.85317 -0.05221 15 C 1 pz Ryd( 3p) 0.01086 0.92325 16 C 1 pz Ryd( 5p) 0.00025 1.43847 17 C 1 pz Ryd( 4p) 0.00002 1.12744 18 C 1 dxy Ryd( 4d) 0.00000 2.71128 19 C 1 dxy Ryd( 3d) 0.00000 1.35528 20 C 1 dxz Ryd( 4d) 0.00089 2.95795 21 C 1 dxz Ryd( 3d) 0.00004 1.70798 22 C 1 dyz Ryd( 4d) 0.00214 3.32077 23 C 1 dyz Ryd( 3d) 0.00002 2.12996 24 C 1 dx2y2 Ryd( 4d) 0.00036 2.93118 25 C 1 dx2y2 Ryd( 3d) 0.00000 1.83134 26 C 1 dz2 Ryd( 4d) 0.00109 3.52475 27 C 1 dz2 Ryd( 3d) 0.00002 2.22876 28 O 2 S Cor( 1S) 1.99976 -18.89440 29 O 2 S Val( 2S) 1.71234 -0.92923 30 O 2 S Ryd( 3S) 0.00433 0.62028 31 O 2 S Ryd( 4S) 0.00004 2.51956 32 O 2 S Ryd( 5S) 0.00000 48.63213 33 O 2 px Val( 2p) 1.30830 -0.27760 34 O 2 px Ryd( 3p) 0.00011 0.54120 35 O 2 px Ryd( 4p) 0.00000 0.84385 36 O 2 px Ryd( 5p) 0.00002 4.83880 37 O 2 py Val( 2p) 1.87361 -0.29296 38 O 2 py Ryd( 3p) 0.00433 0.62119 39 O 2 py Ryd( 4p) 0.00003 0.84874 40 O 2 py Ryd( 5p) 0.00000 4.89851 41 O 2 pz Val( 2p) 1.57804 -0.33195 42 O 2 pz Ryd( 3p) 0.00038 0.75019 43 O 2 pz Ryd( 4p) 0.00009 0.76773 44 O 2 pz Ryd( 5p) 0.00009 5.56686 45 O 2 dxy Ryd( 3d) 0.00000 1.47527 46 O 2 dxy Ryd( 4d) 0.00000 6.67749 47 O 2 dxz Ryd( 3d) 0.00491 1.52988 48 O 2 dxz Ryd( 4d) 0.00000 6.80394 49 O 2 dyz Ryd( 3d) 0.00491 1.69962 50 O 2 dyz Ryd( 4d) 0.00013 6.89376 51 O 2 dx2y2 Ryd( 3d) 0.00004 1.48415 52 O 2 dx2y2 Ryd( 4d) 0.00000 6.69123 53 O 2 dz2 Ryd( 3d) 0.00998 2.14791 54 O 2 dz2 Ryd( 4d) 0.00001 7.05406 55 H 3 S Val( 1S) 0.89630 -0.05433 56 H 3 S Ryd( 2S) 0.00239 0.47686 57 H 3 S Ryd( 3S) 0.00011 2.20495 58 H 3 px Ryd( 2p) 0.00007 1.62023 59 H 3 py Ryd( 2p) 0.00076 2.37850 60 H 3 pz Ryd( 2p) 0.00018 2.18216 61 H 4 S Val( 1S) 0.89630 -0.05433 62 H 4 S Ryd( 2S) 0.00239 0.47686 63 H 4 S Ryd( 3S) 0.00011 2.20495 64 H 4 px Ryd( 2p) 0.00007 1.62023 65 H 4 py Ryd( 2p) 0.00076 2.37850 66 H 4 pz Ryd( 2p) 0.00018 2.18216 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 0.30113 1.99966 3.66977 0.02945 5.69887 O 2 -0.50148 1.99976 6.47230 0.02942 8.50148 H 3 0.10018 0.00000 0.89630 0.00352 0.89982 H 4 0.10018 0.00000 0.89630 0.00352 0.89982 ======================================================================= * Total * 0.00000 3.99942 11.93467 0.06591 16.00000 Natural Population -------------------------------------------------------- Core 3.99942 ( 99.9855% of 4) Valence 11.93467 ( 99.4556% of 12) Natural Minimal Basis 15.93409 ( 99.5881% of 16) Natural Rydberg Basis 0.06591 ( 0.4119% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.03)2p( 2.64)3S( 0.01)3p( 0.01) O 2 [core]2S( 1.71)2p( 4.76)3d( 0.02) H 3 1S( 0.90) H 4 1S( 0.90) 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 15.35315 0.64685 2 5 0 1 2 1 0.06 2(2) 1.90 15.35315 0.64685 2 5 0 1 2 1 0.06 3(1) 1.80 15.85456 0.14544 2 4 0 2 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99942 ( 99.985% of 4) Valence Lewis 11.85514 ( 98.793% of 12) ================== ============================ Total Lewis 15.85456 ( 99.091% of 16) ----------------------------------------------------- Valence non-Lewis 0.12282 ( 0.768% of 16) Rydberg non-Lewis 0.02263 ( 0.141% of 16) ================== ============================ Total non-Lewis 0.14544 ( 0.909% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99995) BD ( 1) C 1 - O 2 ( 34.26%) 0.5853* C 1 s( 34.18%)p 1.92( 65.69%)d 0.00( 0.13%) 0.0000 0.5767 0.0962 -0.0028 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8054 -0.0901 -0.0069 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0022 0.0010 0.0362 -0.0043 ( 65.74%) 0.8108* O 2 s( 40.97%)p 1.43( 58.40%)d 0.02( 0.63%) -0.0000 0.6386 -0.0432 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7641 0.0143 -0.0010 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 -0.0002 0.0791 0.0023 2. (1.99986) BD ( 2) C 1 - O 2 ( 34.33%) 0.5859* C 1 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0359 0.0144 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0361 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 65.67%) 0.8104* O 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0093 0.0002 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0612 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99342) BD ( 1) C 1 - H 3 ( 56.75%) 0.7533* C 1 s( 33.26%)p 2.00( 66.68%)d 0.00( 0.06%) -0.0000 0.5761 -0.0276 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.7067 0.0166 0.0015 0.0025 -0.4089 -0.0011 0.0036 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0031 -0.0121 0.0010 -0.0084 -0.0014 ( 43.25%) 0.6576* H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0108 -0.0004 0.0000 -0.0238 0.0138 4. (1.99342) BD ( 1) C 1 - H 4 ( 56.75%) 0.7533* C 1 s( 33.26%)p 2.00( 66.68%)d 0.00( 0.06%) -0.0000 0.5761 -0.0276 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7067 -0.0166 -0.0015 -0.0025 -0.4089 -0.0011 0.0036 0.0014 0.0000 0.0000 0.0000 0.0000 0.0187 -0.0031 -0.0121 0.0010 -0.0084 -0.0014 ( 43.25%) 0.6576* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0108 -0.0004 0.0000 0.0238 0.0138 5. (1.99966) 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 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. (1.99976) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 7. (1.98950) LP ( 1) O 2 s( 59.17%)p 0.69( 40.74%)d 0.00( 0.08%) -0.0003 0.7689 0.0237 0.0011 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6383 -0.0029 0.0048 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 0.0004 -0.0289 -0.0011 8. (1.87899) LP ( 2) O 2 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 0.0000 0.0000 0.0000 0.9986 0.0162 -0.0040 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0508 0.0029 0.0000 0.0000 0.0000 0.0000 9. (0.00921) RY*( 1) C 1 s( 39.10%)p 1.55( 60.75%)d 0.00( 0.15%) -0.0000 -0.0563 0.6214 0.0407 0.0022 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.1187 -0.7570 0.1420 -0.0153 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0015 -0.0103 0.0361 0.0101 10. (0.00250) RY*( 2) C 1 s( 0.00%)p 1.00( 23.71%)d 3.22( 76.29%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0311 -0.2931 -0.3818 -0.0664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8735 0.0037 -0.0000 -0.0000 0.0000 0.0000 11. (0.00003) RY*( 3) C 1 s( 40.06%)p 1.12( 45.03%)d 0.37( 14.90%) 12. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 89.86%)d 0.11( 10.14%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 86.85%)d 0.15( 13.15%) 17. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 18. (0.00000) RY*(10) C 1 s( 99.45%)p 0.01( 0.54%)d 0.00( 0.01%) 19. (0.00000) RY*(11) C 1 s( 2.83%)p34.34( 97.17%)d 0.00( 0.00%) 20. (0.00000) RY*(12) C 1 s( 14.26%)p 6.01( 85.72%)d 0.00( 0.02%) 21. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 24. (0.00000) RY*(16) C 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 25. (0.00000) RY*(17) C 1 s( 97.16%)p 0.03( 2.79%)d 0.00( 0.04%) 26. (0.00000) RY*(18) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(19) C 1 s( 0.02%)p 0.74( 0.02%)d99.99( 99.96%) 28. (0.00000) RY*(20) C 1 s( 1.69%)p 0.96( 1.61%)d57.38( 96.70%) 29. (0.00000) RY*(21) C 1 s( 3.01%)p 1.87( 5.64%)d30.36( 91.35%) 30. (0.00000) RY*(22) C 1 s( 1.72%)p 0.94( 1.60%)d56.36( 96.68%) 31. (0.00403) RY*( 1) O 2 s( 0.00%)p 1.00( 95.42%)d 0.05( 4.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0229 0.9761 0.0307 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1330 0.1677 0.0000 0.0000 0.0000 0.0000 32. (0.00096) RY*( 2) O 2 s( 83.82%)p 0.15( 12.87%)d 0.04( 3.31%) -0.0000 0.0146 0.8956 -0.1897 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0580 -0.2447 -0.2034 0.1552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0705 0.0130 -0.1506 -0.0724 33. (0.00010) RY*( 3) O 2 s( 6.83%)p 5.22( 35.63%)d 8.42( 57.54%) 34. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*( 7) O 2 s( 99.69%)p 0.00( 0.12%)d 0.00( 0.18%) 38. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 39. (0.00000) RY*( 9) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00001) RY*(10) O 2 s( 1.24%)p48.95( 60.83%)d30.52( 37.92%) 41. (0.00000) RY*(11) O 2 s( 3.63%)p26.54( 96.25%)d 0.04( 0.13%) 42. (0.00000) RY*(12) O 2 s( 3.60%)p26.39( 95.01%)d 0.39( 1.39%) 43. (0.00000) RY*(13) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(14) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 46. (0.00000) RY*(16) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 2.08%)d47.13( 97.92%) 48. (0.00000) RY*(18) O 2 s( 0.00%)p 1.00( 2.76%)d35.22( 97.24%) 49. (0.00000) RY*(19) O 2 s( 0.44%)p 0.16( 0.07%)d99.99( 99.49%) 50. (0.00000) RY*(20) O 2 s( 0.02%)p 0.09( 0.00%)d99.99( 99.98%) 51. (0.00000) RY*(21) O 2 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 52. (0.00000) RY*(22) O 2 s( 0.59%)p 0.11( 0.06%)d99.99( 99.35%) 53. (0.00262) RY*( 1) H 3 s( 95.18%)p 0.05( 4.82%) -0.0076 0.9756 -0.0008 0.0000 0.1883 0.1129 54. (0.00012) RY*( 2) H 3 s( 95.86%)p 0.04( 4.14%) -0.0033 -0.0129 0.9790 0.0000 -0.0479 0.1979 55. (0.00007) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 56. (0.00007) RY*( 4) H 3 s( 3.73%)p25.84( 96.27%) 57. (0.00000) RY*( 5) H 3 s( 5.31%)p17.81( 94.69%) 58. (0.00262) RY*( 1) H 4 s( 95.18%)p 0.05( 4.82%) -0.0076 0.9756 -0.0008 0.0000 -0.1883 0.1129 59. (0.00012) RY*( 2) H 4 s( 95.86%)p 0.04( 4.14%) -0.0033 -0.0129 0.9790 0.0000 0.0479 0.1979 60. (0.00007) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 61. (0.00007) RY*( 4) H 4 s( 3.73%)p25.84( 96.27%) 62. (0.00000) RY*( 5) H 4 s( 5.31%)p17.81( 94.69%) 63. (0.00001) BD*( 1) C 1 - O 2 ( 65.74%) 0.8108* C 1 s( 34.18%)p 1.92( 65.69%)d 0.00( 0.13%) ( 34.26%) -0.5853* O 2 s( 40.97%)p 1.43( 58.40%)d 0.02( 0.63%) 64. (0.00000) BD*( 2) C 1 - O 2 ( 65.67%) 0.8104* C 1 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) ( 34.33%) -0.5859* O 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 65. (0.06141) BD*( 1) C 1 - H 3 ( 43.25%) 0.6576* C 1 s( 33.26%)p 2.00( 66.68%)d 0.00( 0.06%) 0.0000 -0.5761 0.0276 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7067 -0.0166 -0.0015 -0.0025 0.4089 0.0011 -0.0036 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 0.0187 -0.0031 0.0121 -0.0010 0.0084 0.0014 ( 56.75%) -0.7533* H 3 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0108 0.0004 -0.0000 0.0238 -0.0138 66. (0.06141) BD*( 1) C 1 - H 4 ( 43.25%) 0.6576* C 1 s( 33.26%)p 2.00( 66.68%)d 0.00( 0.06%) 0.0000 -0.5761 0.0276 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7067 0.0166 0.0015 0.0025 0.4089 0.0011 -0.0036 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0187 0.0031 0.0121 -0.0010 0.0084 0.0014 ( 56.75%) -0.7533* H 4 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0108 0.0004 -0.0000 -0.0238 -0.0138 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 ( 1) C 1 - H 3 121.9 90.0 119.1 90.0 2.8 -- -- -- 4. BD ( 1) C 1 - H 4 121.9 270.0 119.1 270.0 2.8 -- -- -- 7. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 2) O 2 -- -- 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 / 9. RY*( 1) C 1 0.88 2.12 0.039 3. BD ( 1) C 1 - H 3 / 31. RY*( 1) O 2 1.67 1.45 0.044 3. BD ( 1) C 1 - H 3 / 32. RY*( 2) O 2 0.54 1.28 0.024 3. BD ( 1) C 1 - H 3 / 66. BD*( 1) C 1 - H 4 0.82 0.90 0.025 4. BD ( 1) C 1 - H 4 / 31. RY*( 1) O 2 1.67 1.45 0.044 4. BD ( 1) C 1 - H 4 / 32. RY*( 2) O 2 0.54 1.28 0.024 4. BD ( 1) C 1 - H 4 / 65. BD*( 1) C 1 - H 3 0.82 0.90 0.025 5. CR ( 1) C 1 / 33. RY*( 3) O 2 0.64 11.61 0.077 6. CR ( 1) O 2 / 9. RY*( 1) C 1 5.50 19.90 0.296 7. LP ( 1) O 2 / 9. RY*( 1) C 1 12.59 1.74 0.132 7. LP ( 1) O 2 / 19. RY*( 11) C 1 1.09 2.10 0.043 8. LP ( 2) O 2 / 10. RY*( 2) C 1 2.54 2.75 0.077 8. LP ( 2) O 2 / 65. BD*( 1) C 1 - H 3 22.34 0.62 0.107 8. LP ( 2) O 2 / 66. BD*( 1) C 1 - H 4 22.34 0.62 0.107 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O) 1. BD ( 1) C 1 - O 2 1.99995 -1.11327 9(g) 2. BD ( 2) C 1 - O 2 1.99986 -0.41390 3. BD ( 1) C 1 - H 3 1.99342 -0.57210 31(v),66(g),32(v) 4. BD ( 1) C 1 - H 4 1.99342 -0.57210 31(v),65(g),32(v) 5. CR ( 1) C 1 1.99966 -10.16156 33(v) 6. CR ( 1) O 2 1.99976 -18.89545 9(v) 7. LP ( 1) O 2 1.98950 -0.73116 9(v),19(v) 8. LP ( 2) O 2 1.87899 -0.29637 65(v),66(v),10(v) 9. RY*( 1) C 1 0.00921 1.00800 10. RY*( 2) C 1 0.00250 2.45045 11. RY*( 3) C 1 0.00003 2.11096 12. RY*( 4) C 1 0.00000 0.79840 13. RY*( 5) C 1 0.00000 1.36923 14. RY*( 6) C 1 0.00000 1.09277 15. RY*( 7) C 1 0.00000 1.33715 16. RY*( 8) C 1 0.00000 2.25849 17. RY*( 9) C 1 0.00000 1.01197 18. RY*( 10) C 1 0.00000 20.64111 19. RY*( 11) C 1 0.00000 1.36545 20. RY*( 12) C 1 0.00000 1.21895 21. RY*( 13) C 1 0.00000 2.71128 22. RY*( 14) C 1 0.00000 1.35528 23. RY*( 15) C 1 0.00000 2.95421 24. RY*( 16) C 1 0.00000 1.70765 25. RY*( 17) C 1 0.00000 1.56733 26. RY*( 18) C 1 0.00000 2.13381 27. RY*( 19) C 1 0.00000 2.92497 28. RY*( 20) C 1 0.00000 1.87194 29. RY*( 21) C 1 0.00000 3.02587 30. RY*( 22) C 1 0.00000 2.30532 31. RY*( 1) O 2 0.00403 0.88064 32. RY*( 2) O 2 0.00096 0.71030 33. RY*( 3) O 2 0.00010 1.44840 34. RY*( 4) O 2 0.00000 0.54050 35. RY*( 5) O 2 0.00000 0.84385 36. RY*( 6) O 2 0.00000 4.83888 37. RY*( 7) O 2 0.00000 2.68971 38. RY*( 8) O 2 0.00000 0.82311 39. RY*( 9) O 2 0.00000 4.89693 40. RY*( 10) O 2 0.00001 1.43754 41. RY*( 11) O 2 0.00000 0.67026 42. RY*( 12) O 2 0.00000 5.49585 43. RY*( 13) O 2 0.00000 1.47527 44. RY*( 14) O 2 0.00000 6.67749 45. RY*( 15) O 2 0.00000 1.53317 46. RY*( 16) O 2 0.00000 6.80394 47. RY*( 17) O 2 0.00000 1.63786 48. RY*( 18) O 2 0.00000 6.72669 49. RY*( 19) O 2 0.00000 1.47890 50. RY*( 20) O 2 0.00000 6.69035 51. RY*( 21) O 2 0.00000 48.61829 52. RY*( 22) O 2 0.00000 6.98938 53. RY*( 1) H 3 0.00262 0.54177 54. RY*( 2) H 3 0.00012 2.11591 55. RY*( 3) H 3 0.00007 1.62023 56. RY*( 4) H 3 0.00007 2.38552 57. RY*( 5) H 3 0.00000 2.19351 58. RY*( 1) H 4 0.00262 0.54177 59. RY*( 2) H 4 0.00012 2.11591 60. RY*( 3) H 4 0.00007 1.62023 61. RY*( 4) H 4 0.00007 2.38552 62. RY*( 5) H 4 0.00000 2.19351 63. BD*( 1) C 1 - O 2 0.00001 0.60976 64. BD*( 2) C 1 - O 2 0.00000 -0.02359 65. BD*( 1) C 1 - H 3 0.06141 0.32761 66. BD*( 1) C 1 - H 4 0.06141 0.32761 ------------------------------- Total Lewis 15.85456 ( 99.0910%) Valence non-Lewis 0.12282 ( 0.7676%) Rydberg non-Lewis 0.02263 ( 0.1414%) ------------------------------- Total unit 1 16.00000 (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)\C1H2O1\ESSELMAN\05-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\CH2O forma ldehyde\\0,1\C\O,1,1.200203\H,1,1.107519343,2,121.8645005\H,1,1.107519 343,2,121.8645005,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-11 4.5442675\RMSD=5.109e-09\Dipole=0.,0.,-0.9574485\Quadrupole=0.1736372, 0.1225076,-0.2961448,0.,0.,0.\PG=C02V [C2(C1O1),SGV(H2)]\\@ The archive entry for this job was punched. The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 1 minutes 8.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 13:29:58 2026.