Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385501/Gau-120681.inp" -scrdir="/scratch/webmo-1704971/385501/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 120683. 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 9-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,NBO7Read) ----------------------------------------------------- 1/38=1,163=2,172=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=2,113=1,114=1,124=2103/1,12; 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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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 Running external command "gaunbo7 R" input file "/scratch/webmo-1704971/385501/Gau-120683.EIn" output file "/scratch/webmo-1704971/385501/Gau-120683.EOu" message file "/scratch/webmo-1704971/385501/Gau-120683.EMs" fchk file "/scratch/webmo-1704971/385501/Gau-120683.EFC" mat. el file "/scratch/webmo-1704971/385501/Gau-120683.EUF" Writing WrtUnf unformatted file "/scratch/webmo-1704971/385501/Gau-120683.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 22 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 22 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 22 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 40 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 40 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 40 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 66 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 4 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 6 to matrix element file. Write BOND TYPES from file 0 offset 0 length 6 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 4 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 4 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 4 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 4 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 4 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 16 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 4 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 4 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 4 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 4 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 4 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 4 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 4 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 12 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 12 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 2211 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 2211 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 2211 length 2211 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 2211 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 4356 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 6633 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 66 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 4356 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 2211 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 2211 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 2211 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 2211 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: CH2O formaldehyde NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.27708 2 C 1 s Val( 2s) 1.03909 -0.21999 3 C 1 s Ryd( 3s) 0.01130 0.58763 4 C 1 s Ryd( 5s) 0.00002 22.89388 5 C 1 s Ryd( 4s) 0.00000 1.10229 6 C 1 px Val( 2p) 0.68414 -0.15463 7 C 1 px Ryd( 3p) 0.00090 0.74419 8 C 1 px Ryd( 5p) 0.00028 1.59497 9 C 1 px Ryd( 4p) 0.00000 0.99346 10 C 1 py Val( 2p) 1.09688 -0.09026 11 C 1 py Ryd( 3p) 0.00051 1.00024 12 C 1 py Ryd( 5p) 0.00006 2.28231 13 C 1 py Ryd( 4p) 0.00001 0.83847 14 C 1 pz Val( 2p) 0.85038 -0.02541 15 C 1 pz Ryd( 3p) 0.01032 0.89333 16 C 1 pz Ryd( 5p) 0.00011 1.87496 17 C 1 pz Ryd( 4p) 0.00002 1.27320 18 C 1 dxy Ryd( 4d) 0.00000 1.96006 19 C 1 dxy Ryd( 3d) 0.00000 1.93009 20 C 1 dxz Ryd( 4d) 0.00104 2.33438 21 C 1 dxz Ryd( 3d) 0.00000 1.97935 22 C 1 dyz Ryd( 4d) 0.00269 2.88719 23 C 1 dyz Ryd( 3d) 0.00002 2.10039 24 C 1 dx2y2 Ryd( 4d) 0.00077 2.37251 25 C 1 dx2y2 Ryd( 3d) 0.00002 2.08304 26 C 1 dz2 Ryd( 4d) 0.00136 2.81073 27 C 1 dz2 Ryd( 3d) 0.00007 2.40668 28 O 2 s Cor( 1s) 2.00000 -19.14921 29 O 2 s Val( 2s) 1.71550 -0.71442 30 O 2 s Ryd( 3s) 0.00405 0.80577 31 O 2 s Ryd( 4s) 0.00005 1.85415 32 O 2 s Ryd( 5s) 0.00000 48.61824 33 O 2 px Val( 2p) 1.30891 -0.27809 34 O 2 px Ryd( 3p) 0.00020 0.40384 35 O 2 px Ryd( 4p) 0.00001 1.53308 36 O 2 px Ryd( 5p) 0.00002 4.22832 37 O 2 py Val( 2p) 1.87419 -0.29316 38 O 2 py Ryd( 3p) 0.00504 0.45984 39 O 2 py Ryd( 4p) 0.00000 1.56064 40 O 2 py Ryd( 5p) 0.00001 4.32268 41 O 2 pz Val( 2p) 1.57642 -0.30647 42 O 2 pz Ryd( 3p) 0.00027 0.73948 43 O 2 pz Ryd( 4p) 0.00024 1.70832 44 O 2 pz Ryd( 5p) 0.00005 4.95689 45 O 2 dxy Ryd( 3d) 0.00000 1.54303 46 O 2 dxy Ryd( 4d) 0.00000 6.69557 47 O 2 dxz Ryd( 3d) 0.00435 1.74470 48 O 2 dxz Ryd( 4d) 0.00000 6.91512 49 O 2 dyz Ryd( 3d) 0.00428 1.84779 50 O 2 dyz Ryd( 4d) 0.00007 7.04366 51 O 2 dx2y2 Ryd( 3d) 0.00003 1.55425 52 O 2 dx2y2 Ryd( 4d) 0.00000 6.73747 53 O 2 dz2 Ryd( 3d) 0.00970 2.22389 54 O 2 dz2 Ryd( 4d) 0.00000 7.09761 55 H 3 s Val( 1s) 0.89475 -0.03953 56 H 3 s Ryd( 2s) 0.00268 0.37366 57 H 3 s Ryd( 3s) 0.00004 2.18362 58 H 3 px Ryd( 2p) 0.00007 1.66873 59 H 3 py Ryd( 2p) 0.00062 2.34839 60 H 3 pz Ryd( 2p) 0.00016 2.11427 61 H 4 s Val( 1s) 0.89475 -0.03953 62 H 4 s Ryd( 2s) 0.00268 0.37366 63 H 4 s Ryd( 3s) 0.00004 2.18362 64 H 4 px Ryd( 2p) 0.00007 1.66873 65 H 4 py Ryd( 2p) 0.00062 2.34839 66 H 4 pz Ryd( 2p) 0.00016 2.11427 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.30003 1.99999 3.67049 0.02949 5.69997 O 2 -0.50340 2.00000 6.47502 0.02838 8.50340 H 3 0.10168 0.00000 0.89475 0.00357 0.89832 H 4 0.10168 0.00000 0.89475 0.00357 0.89832 ==================================================================== * Total * 0.00000 3.99998 11.93501 0.06501 16.00000 Natural Population --------------------------------------------------------- Core 3.99998 ( 99.9996% of 4) Valence 11.93501 ( 99.4584% of 12) Natural Minimal Basis 15.93499 ( 99.5937% of 16) Natural Rydberg Basis 0.06501 ( 0.4063% of 16) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.04)2p( 2.63)3s( 0.01)3p( 0.01)4d( 0.01) O 2 [core]2s( 1.72)2p( 4.76)3p( 0.01)3d( 0.02) H 3 1s( 0.89) H 4 1s( 0.89) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 15.85442 0.14558 2 4 0 2 1 0 2 2 1.87 15.85442 0.14558 2 4 0 2 0 0 3 2 1.90 15.85442 0.14558 2 4 0 2 1 0 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 3.99998 (100.000% of 4) Valence Lewis 11.85444 ( 98.787% of 12) ================== ============================= Total Lewis 15.85442 ( 99.090% of 16) ----------------------------------------------------- Valence non-Lewis 0.12325 ( 0.770% of 16) Rydberg non-Lewis 0.02233 ( 0.140% of 16) ================== ============================= Total non-Lewis 0.14558 ( 0.910% of 16) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) 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 2. (2.00000) CR ( 1) O 2 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 3. (1.98966) LP ( 1) O 2 s( 59.55%)p 0.68( 40.37%)d 0.00( 0.09%) 0.0000 0.7713 0.0234 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6353 -0.0013 0.0004 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 0.0003 -0.0292 -0.0003 4. (1.87902) LP ( 2) O 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0173 -0.0008 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0014 0.0000 0.0000 0.0000 0.0000 5. (1.99986) BD ( 1) C 1- O 2 ( 34.32%) 0.5858* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0362 0.0203 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0388 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 65.68%) 0.8104* O 2 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0124 0.0032 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0576 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99974) BD ( 2) C 1- O 2 ( 34.20%) 0.5848* C 1 s( 34.24%)p 1.92( 65.58%)d 0.01( 0.18%) 0.0000 0.5773 0.0953 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8049 -0.0888 -0.0041 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 -0.0032 0.0409 0.0088 ( 65.80%) 0.8112* O 2 s( 40.60%)p 1.45( 58.79%)d 0.01( 0.61%) 0.0000 0.6357 -0.0428 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7666 0.0143 0.0032 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 0.0001 0.0779 0.0002 7. (1.99308) BD ( 1) C 1- H 3 ( 56.84%) 0.7539* C 1 s( 33.21%)p 2.01( 66.68%)d 0.00( 0.10%) 0.0000 0.5756 -0.0274 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.7065 0.0150 -0.0051 0.0011 -0.4092 -0.0016 0.0032 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0251 0.0029 -0.0176 0.0017 -0.0095 0.0013 ( 43.16%) 0.6570* H 3 s( 99.94%)p 0.00( 0.06%) 0.9996 -0.0113 -0.0001 0.0000 -0.0222 0.0115 8. (1.99308) BD ( 1) C 1- H 4 ( 56.84%) 0.7539* C 1 s( 33.21%)p 2.01( 66.68%)d 0.00( 0.10%) 0.0000 0.5756 -0.0274 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7065 -0.0150 0.0051 -0.0011 -0.4092 -0.0016 0.0032 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0251 -0.0029 -0.0176 0.0017 -0.0095 0.0013 ( 43.16%) 0.6570* H 4 s( 99.94%)p 0.00( 0.06%) 0.9996 -0.0113 -0.0001 0.0000 0.0222 0.0115 ---------------- non-Lewis ---------------------------------------------------- 9. (0.00000) BD*( 1) C 1- O 2 ( 65.68%) 0.8104* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) ( 34.32%) -0.5858* O 2 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 10. (0.00000) BD*( 2) C 1- O 2 ( 65.80%) 0.8112* C 1 s( 34.24%)p 1.92( 65.58%)d 0.01( 0.18%) ( 34.20%) -0.5848* O 2 s( 40.60%)p 1.45( 58.79%)d 0.01( 0.61%) 11. (0.06162) BD*( 1) C 1- H 3 ( 43.16%) 0.6570* C 1 s( 33.21%)p 2.01( 66.68%)d 0.00( 0.10%) 0.0000 -0.5756 0.0274 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7065 -0.0150 0.0051 -0.0011 0.4092 0.0016 -0.0032 0.0014 0.0000 0.0000 0.0000 0.0000 0.0251 -0.0029 0.0176 -0.0017 0.0095 -0.0013 ( 56.84%) -0.7539* H 3 s( 99.94%)p 0.00( 0.06%) -0.9996 0.0113 0.0001 0.0000 0.0222 -0.0115 12. (0.06162) BD*( 1) C 1- H 4 ( 43.16%) 0.6570* C 1 s( 33.21%)p 2.01( 66.68%)d 0.00( 0.10%) 0.0000 -0.5756 0.0274 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.7065 0.0150 -0.0051 0.0011 0.4092 0.0016 -0.0032 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0251 0.0029 0.0176 -0.0017 0.0095 -0.0013 ( 56.84%) -0.7539* H 4 s( 99.94%)p 0.00( 0.06%) -0.9996 0.0113 0.0001 0.0000 -0.0222 -0.0115 13. (0.00855) RY ( 1) C 1 s( 39.97%)p 1.50( 59.92%)d 0.00( 0.11%) 0.0000 -0.0563 0.6287 -0.0356 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1174 -0.7591 0.0910 0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0098 -0.0001 0.0316 14. (0.00221) RY ( 2) C 1 s( 0.00%)p 1.00( 6.67%)d13.98( 93.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0393 -0.2425 -0.0335 -0.0727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9660 -0.0062 0.0000 0.0000 0.0000 0.0000 15. (0.00000) RY ( 3) C 1 s( 13.73%)p 1.35( 18.60%)d 4.93( 67.67%) 16. (0.00000) RY ( 4) C 1 s( 30.20%)p 1.22( 36.84%)d 1.09( 32.96%) 17. (0.00000) RY ( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 94.05%)d 0.06( 5.95%) 21. (0.00000) RY ( 9) C 1 s( 13.60%)p 5.40( 73.48%)d 0.95( 12.92%) 22. (0.00000) RY (10) C 1 s( 8.43%)p 9.86( 83.13%)d 1.00( 8.44%) 23. (0.00000) RY (11) C 1 s( 49.56%)p 0.55( 27.11%)d 0.47( 23.34%) 24. (0.00000) RY (12) C 1 s( 10.38%)p 3.82( 39.68%)d 4.81( 49.94%) 25. (0.00000) RY (13) C 1 s( 10.90%)p 3.92( 42.77%)d 4.25( 46.32%) 26. (0.00000) RY (14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY (15) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY (16) C 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 29. (0.00000) RY (17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY (18) C 1 s( 89.28%)p 0.12( 10.51%)d 0.00( 0.21%) 31. (0.00000) RY (19) C 1 s( 3.12%)p 6.44( 20.09%)d24.60( 76.79%) 32. (0.00000) RY (20) C 1 s( 22.34%)p 1.98( 44.12%)d 1.50( 33.54%) 33. (0.00000) RY (21) C 1 s( 4.04%)p 4.89( 19.73%)d18.88( 76.23%) 34. (0.00000) RY (22) C 1 s( 3.78%)p 6.44( 24.35%)d19.00( 71.87%) 35. (0.00457) RY ( 1) O 2 s( 0.00%)p 1.00( 98.16%)d 0.02( 1.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0204 0.9905 0.0055 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0652 0.1191 0.0000 0.0000 0.0000 0.0000 36. (0.00083) RY ( 2) O 2 s( 69.63%)p 0.40( 27.76%)d 0.04( 2.61%) 0.0000 0.0129 0.8065 -0.2137 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0514 0.0143 -0.5230 -0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0208 -0.0057 -0.1533 -0.0458 37. (0.00000) RY ( 3) O 2 s( 35.00%)p 1.43( 50.12%)d 0.43( 14.88%) 38. (0.00000) RY ( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 39. (0.00000) RY ( 5) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY ( 6) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 41. (0.00000) RY ( 7) O 2 s( 66.27%)p 0.48( 31.61%)d 0.03( 2.12%) 42. (0.00000) RY ( 8) O 2 s( 99.66%)p 0.00( 0.19%)d 0.00( 0.15%) 43. (0.00000) RY ( 9) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 44. (0.00000) RY (10) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00000) RY (11) O 2 s( 11.47%)p 1.96( 22.51%)d 5.75( 66.02%) 46. (0.00000) RY (12) O 2 s( 9.33%)p 9.50( 88.60%)d 0.22( 2.07%) 47. (0.00000) RY (13) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY (14) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY (15) O 2 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 50. (0.00000) RY (16) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY (17) O 2 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 52. (0.00000) RY (18) O 2 s( 0.00%)p 1.00( 1.41%)d69.82( 98.59%) 53. (0.00000) RY (19) O 2 s( 0.03%)p 1.34( 0.04%)d99.99( 99.92%) 54. (0.00000) RY (20) O 2 s( 0.04%)p 1.70( 0.06%)d99.99( 99.90%) 55. (0.00000) RY (21) O 2 s( 3.39%)p20.29( 68.69%)d 8.25( 27.92%) 56. (0.00000) RY (22) O 2 s( 5.04%)p 2.23( 11.25%)d16.60( 83.71%) 57. (0.00286) RY ( 1) H 3 s( 97.67%)p 0.02( 2.33%) 0.0095 0.9882 0.0017 0.0000 -0.1203 -0.0941 58. (0.00011) RY ( 2) H 3 s( 26.33%)p 2.80( 73.67%) -0.0216 -0.0869 0.5053 0.0000 -0.8413 0.1701 59. (0.00007) RY ( 3) H 3 s( 0.00%)p 1.00(100.00%) 60. (0.00003) RY ( 4) H 3 s( 4.92%)p19.31( 95.08%) 61. (0.00001) RY ( 5) H 3 s( 71.14%)p 0.41( 28.86%) 62. (0.00286) RY ( 1) H 4 s( 97.67%)p 0.02( 2.33%) 0.0095 0.9882 0.0017 0.0000 0.1203 -0.0941 63. (0.00011) RY ( 2) H 4 s( 26.33%)p 2.80( 73.67%) -0.0216 -0.0869 0.5053 0.0000 0.8413 0.1701 64. (0.00007) RY ( 3) H 4 s( 0.00%)p 1.00(100.00%) 65. (0.00003) RY ( 4) H 4 s( 4.92%)p19.31( 95.08%) 66. (0.00001) RY ( 5) H 4 s( 71.14%)p 0.41( 28.86%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 3. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 4. LP ( 2) O 2 -- -- 90.8 90.0 -- -- -- -- 5. BD ( 1) C 1- O 2 0.0 0.0 87.5 180.0 87.5 91.3 180.0 88.7 7. BD ( 1) C 1- H 3 121.9 90.0 119.7 90.0 2.1 -- -- -- 8. BD ( 1) C 1- H 4 121.9 270.0 119.7 270.0 2.1 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 3. LP ( 1) O 2 13. RY ( 1) C 1 8.66 1.57 0.104 3. LP ( 1) O 2 16. RY ( 4) C 1 1.24 2.67 0.051 4. LP ( 2) O 2 11. BD*( 1) C 1- H 3 22.92 0.63 0.107 4. LP ( 2) O 2 12. BD*( 1) C 1- H 4 22.92 0.63 0.107 4. LP ( 2) O 2 14. RY ( 2) C 1 2.50 2.99 0.077 7. BD ( 1) C 1- H 3 12. BD*( 1) C 1- H 4 0.87 0.87 0.025 7. BD ( 1) C 1- H 3 35. RY ( 1) O 2 1.50 1.12 0.037 8. BD ( 1) C 1- H 4 11. BD*( 1) C 1- H 3 0.87 0.87 0.025 8. BD ( 1) C 1- H 4 35. RY ( 1) O 2 1.50 1.12 0.037 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH2O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.27708 2. CR ( 1) O 2 2.00000 -19.14921 3. LP ( 1) O 2 1.98966 -0.59744 13(v),16(v) 4. LP ( 2) O 2 1.87902 -0.29644 11(v),12(v),14(v) 5. BD ( 1) C 1- O 2 1.99986 -0.41390 6. BD ( 2) C 1- O 2 1.99974 -0.94841 7. BD ( 1) C 1- H 3 1.99308 -0.54050 35(v),12(g) 8. BD ( 1) C 1- H 4 1.99308 -0.54050 35(v),11(g) ------ non-Lewis ---------------------------------- 9. BD*( 1) C 1- O 2 0.00000 -0.02306 10. BD*( 2) C 1- O 2 0.00000 0.59949 11. BD*( 1) C 1- H 3 0.06162 0.32909 12. BD*( 1) C 1- H 4 0.06162 0.32909 13. RY ( 1) C 1 0.00855 0.97242 14. RY ( 2) C 1 0.00221 2.69729 15. RY ( 3) C 1 0.00000 2.54474 16. RY ( 4) C 1 0.00000 2.07131 17. RY ( 5) C 1 0.00000 0.75001 18. RY ( 6) C 1 0.00000 1.59592 19. RY ( 7) C 1 0.00000 0.99346 20. RY ( 8) C 1 0.00000 1.08580 21. RY ( 9) C 1 0.00000 2.03845 22. RY (10) C 1 0.00000 1.63018 23. RY (11) C 1 0.00000 1.59218 24. RY (12) C 1 0.00000 1.81405 25. RY (13) C 1 0.00000 2.96442 26. RY (14) C 1 0.00000 1.96006 27. RY (15) C 1 0.00000 1.93009 28. RY (16) C 1 0.00000 2.32989 29. RY (17) C 1 0.00000 1.97935 30. RY (18) C 1 0.00000 20.69873 31. RY (19) C 1 0.00000 1.89188 32. RY (20) C 1 0.00000 0.95987 33. RY (21) C 1 0.00000 2.54870 34. RY (22) C 1 0.00000 1.84547 35. RY ( 1) O 2 0.00457 0.58036 36. RY ( 2) O 2 0.00083 0.65894 37. RY ( 3) O 2 0.00000 3.36826 38. RY ( 4) O 2 0.00000 0.40303 39. RY ( 5) O 2 0.00000 1.53323 40. RY ( 6) O 2 0.00000 4.22838 41. RY ( 7) O 2 0.00000 2.15854 42. RY ( 8) O 2 0.00000 48.38042 43. RY ( 9) O 2 0.00000 1.55597 44. RY (10) O 2 0.00000 4.32113 45. RY (11) O 2 0.00000 2.71059 46. RY (12) O 2 0.00000 3.19120 47. RY (13) O 2 0.00000 1.54303 48. RY (14) O 2 0.00000 6.69557 49. RY (15) O 2 0.00000 1.74733 50. RY (16) O 2 0.00000 6.91504 51. RY (17) O 2 0.00000 1.82757 52. RY (18) O 2 0.00000 6.95288 53. RY (19) O 2 0.00000 1.55502 54. RY (20) O 2 0.00000 6.73163 55. RY (21) O 2 0.00000 1.66831 56. RY (22) O 2 0.00000 5.86886 57. RY ( 1) H 3 0.00286 0.40375 58. RY ( 2) H 3 0.00011 2.53863 59. RY ( 3) H 3 0.00007 1.66873 60. RY ( 4) H 3 0.00003 1.99198 61. RY ( 5) H 3 0.00001 2.08019 62. RY ( 1) H 4 0.00286 0.40375 63. RY ( 2) H 4 0.00011 2.53863 64. RY ( 3) H 4 0.00007 1.66873 65. RY ( 4) H 4 0.00003 1.99198 66. RY ( 5) H 4 0.00001 2.08019 ------------------------------- Total Lewis 15.85442 ( 99.0901%) Valence non-Lewis 0.12325 ( 0.7703%) Rydberg non-Lewis 0.02233 ( 0.1395%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 END BOND D 1 2 S 1 3 S 1 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 0.99999999999999 kcal/mol Maximum search cycles: 3 C2v symmetry, 4 symmetry operator(s), 2 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.04712610 1 1 0 2 0 2.000 1.414 2 3/3 0.04319736 3 4 0 0 0 0.168 0.119 QPNRT(3/3): D(0)=0.04712610; D(w)=0.04319736; dbmax=0.168; dbrms=0.119 Timing(sec): search=0.02; Gram matrix=0.00; minimize=0.00; other=0.12 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. C 0 2 1 1 2. O 2 2 0 0 3. H 1 0 0 0 4. H 1 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 83.21 2 8.40 C 1- O 2, ( C 1- H 3), ( O 2), H 3 3 8.40 C 1- O 2, ( C 1- H 4), ( O 2), H 4 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. C t 0.0000 2.1679 0.9160 0.9160 c --- 1.4065 0.7877 0.7877 i --- 0.7614 0.1283 0.1283 2. O t 2.1679 1.8321 0.0000 0.0000 c 1.4065 --- 0.0000 0.0000 i 0.7614 --- 0.0000 0.0000 3. H t 0.9160 0.0000 0.0840 0.0000 c 0.7877 0.0000 --- 0.0000 i 0.1283 0.0000 --- 0.0000 4. H t 0.9160 0.0000 0.0000 0.0840 c 0.7877 0.0000 0.0000 --- i 0.1283 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 4.0000 2.9820 1.0180 8.0000 2. O 2.1679 1.4065 0.7614 8.0000 3. H 0.9160 0.7877 0.1283 2.0000 4. H 0.9160 0.7877 0.1283 2.0000 $NRTSTR STR ! Wgt=83.21%; rhoNL=0.14558; D(0)=0.04713 LONE 2 2 END BOND D 1 2 S 1 3 S 1 4 END END STR ! Wgt=8.40%; rhoNL=1.18796; D(0)=0.13422 LONE 2 1 3 1 END BOND T 1 2 S 1 4 END END STR ! Wgt=8.40%; rhoNL=1.18796; D(0)=0.13422 LONE 2 1 4 1 END BOND T 1 2 S 1 3 END END $END NBO analysis completed in 0.23 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 50945208 words (388.68 MB) Maximum scratch memory used by G16NBO was 15081 words (0.12 MB) Opening RunExU unformatted file "/scratch/webmo-1704971/385501/Gau-120683.EUF" Read unf file /scratch/webmo-1704971/385501/Gau-120683.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title CH2O formaldehyde NAtoms= 4 NBasis= 66 NBsUse= 66 ICharg= 0 Multip= 1 NE= 16 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 4 LenBuf= 4000 NRI=1 N= 4 Recovered energy= -114.544267478 dipole= -0.000000000000 -0.000000000000 -0.957448536212 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C1H2O1\ESSELMAN\09-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO7Read)\\CH2O form aldehyde\\0,1\C\O,1,1.200203\H,1,1.107519343,2,121.8645005\H,1,1.10751 9343,2,121.8645005,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-1 14.5442675\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. WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 0 minutes 39.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 9 07:18:25 2026.