Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200387/Gau-31188.inp" -scrdir="/scratch/webmo-13362/200387/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31189. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Jan-2018 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=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; ------------ Formaldehyde ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 Variables: B1 1.11049 B2 1.11049 B3 1.20656 A1 115.24264 A2 122.37868 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 1 0 0.000000 0.000000 1.110488 3 1 0 1.004447 0.000000 -0.473570 4 8 0 -1.018971 0.000000 -0.646127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.110488 0.000000 3 H 1.110488 1.875674 0.000000 4 O 1.206558 2.030763 2.030763 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 -0.528944 2 1 0 0.000000 0.937837 -1.123624 3 1 0 0.000000 -0.937837 -1.123624 4 8 0 0.000000 0.000000 0.677614 --------------------------------------------------------------------- Rotational constants (GHZ): 285.0672535 38.6337137 34.0227796 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2217771929 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= 34 RedAO= T EigKep= 1.81D-02 NBF= 18 2 6 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 8 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (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=1062354. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -114.500472604 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.16977 -10.28910 -1.06082 -0.63755 -0.49531 Alpha occ. eigenvalues -- -0.44955 -0.39918 -0.26850 Alpha virt. eigenvalues -- -0.04213 0.10123 0.18201 0.21874 0.50658 Alpha virt. eigenvalues -- 0.62355 0.62679 0.69393 0.81385 0.83714 Alpha virt. eigenvalues -- 0.89051 0.96009 1.05915 1.37727 1.50578 Alpha virt. eigenvalues -- 1.51003 1.68172 1.84987 1.93137 2.12612 Alpha virt. eigenvalues -- 2.27903 2.54099 2.65680 2.91070 3.68299 Alpha virt. eigenvalues -- 4.05549 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.16977 -10.28910 -1.06082 -0.63755 -0.49531 1 1 C 1S 0.00003 0.99275 -0.11657 -0.16388 0.00000 2 2S 0.00056 0.04866 0.22610 0.34303 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.44499 5 2PZ -0.00007 0.00096 0.18866 -0.22250 0.00000 6 3S -0.00259 -0.00774 0.09263 0.32755 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.16169 9 3PZ -0.00197 0.00173 -0.01436 -0.08777 0.00000 10 4XX 0.00000 -0.00992 -0.01978 -0.01254 0.00000 11 4YY -0.00002 -0.00965 -0.01716 0.01722 0.00000 12 4ZZ -0.00085 -0.00861 0.02626 -0.01371 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00827 16 2 H 1S 0.00006 -0.00039 0.02748 0.18007 0.19475 17 2S -0.00018 0.00215 -0.00844 0.06787 0.13527 18 3 H 1S 0.00006 -0.00039 0.02748 0.18007 -0.19475 19 2S -0.00018 0.00215 -0.00844 0.06787 -0.13527 20 4 O 1S 0.99282 -0.00022 -0.19629 0.08717 0.00000 21 2S 0.02595 0.00015 0.43562 -0.19896 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.28661 24 2PZ -0.00123 0.00004 -0.16603 -0.10131 0.00000 25 3S 0.01221 -0.00141 0.37020 -0.25067 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.15072 28 3PZ -0.00118 0.00163 -0.04598 -0.05528 0.00000 29 4XX -0.00796 0.00021 -0.00312 -0.00108 0.00000 30 4YY -0.00792 0.00008 -0.00867 0.00100 0.00000 31 4ZZ -0.00741 -0.00042 0.01157 0.01359 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02280 6 7 8 9 10 (A1)--O (B1)--O (B2)--O (B1)--V (A1)--V Eigenvalues -- -0.44955 -0.39918 -0.26850 -0.04213 0.10123 1 1 C 1S 0.02968 0.00000 0.00000 0.00000 -0.13215 2 2S -0.08705 0.00000 0.00000 0.00000 0.22253 3 2PX 0.00000 0.35987 0.00000 0.49670 0.00000 4 2PY 0.00000 0.00000 -0.14976 0.00000 0.00000 5 2PZ -0.36159 0.00000 0.00000 0.00000 -0.24804 6 3S -0.02571 0.00000 0.00000 0.00000 1.84924 7 3PX 0.00000 0.20867 0.00000 0.58362 0.00000 8 3PY 0.00000 0.00000 0.03211 0.00000 0.00000 9 3PZ -0.08299 0.00000 0.00000 0.00000 -0.62028 10 4XX 0.00655 0.00000 0.00000 0.00000 0.00039 11 4YY 0.01916 0.00000 0.00000 0.00000 -0.01440 12 4ZZ -0.00561 0.00000 0.00000 0.00000 -0.01076 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.02779 0.00000 -0.03197 0.00000 15 4YZ 0.00000 0.00000 0.05351 0.00000 0.00000 16 2 H 1S 0.08067 0.00000 -0.18305 0.00000 -0.09478 17 2S 0.08039 0.00000 -0.28421 0.00000 -1.35055 18 3 H 1S 0.08067 0.00000 0.18305 0.00000 -0.09478 19 2S 0.08039 0.00000 0.28421 0.00000 -1.35055 20 4 O 1S -0.08670 0.00000 0.00000 0.00000 0.00612 21 2S 0.17123 0.00000 0.00000 0.00000 -0.01954 22 2PX 0.00000 0.50924 0.00000 -0.44182 0.00000 23 2PY 0.00000 0.00000 0.58468 0.00000 0.00000 24 2PZ 0.52293 0.00000 0.00000 0.00000 0.08236 25 3S 0.41148 0.00000 0.00000 0.00000 0.00215 26 3PX 0.00000 0.31377 0.00000 -0.46463 0.00000 27 3PY 0.00000 0.00000 0.41810 0.00000 0.00000 28 3PZ 0.25881 0.00000 0.00000 0.00000 0.08617 29 4XX -0.00148 0.00000 0.00000 0.00000 0.00500 30 4YY -0.00369 0.00000 0.00000 0.00000 -0.00753 31 4ZZ -0.03800 0.00000 0.00000 0.00000 0.00243 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 -0.03338 0.00000 0.00074 0.00000 34 4YZ 0.00000 0.00000 -0.01838 0.00000 0.00000 11 12 13 14 15 (B2)--V (A1)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 0.18201 0.21874 0.50658 0.62355 0.62679 1 1 C 1S 0.00000 0.04835 0.00000 -0.08020 0.00000 2 2S 0.00000 -0.00764 0.00000 -0.43365 0.00000 3 2PX 0.00000 0.00000 -1.02715 0.00000 0.00000 4 2PY -0.54231 0.00000 0.00000 0.00000 -0.75210 5 2PZ 0.00000 -0.12484 0.00000 0.63323 0.00000 6 3S 0.00000 -1.59321 0.00000 1.51297 0.00000 7 3PX 0.00000 0.00000 1.16771 0.00000 0.00000 8 3PY -1.33689 0.00000 0.00000 0.00000 2.27509 9 3PZ 0.00000 -1.99331 0.00000 -1.07759 0.00000 10 4XX 0.00000 -0.01055 0.00000 0.09517 0.00000 11 4YY 0.00000 -0.02177 0.00000 -0.15988 0.00000 12 4ZZ 0.00000 0.01679 0.00000 -0.12737 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01898 0.00000 0.00000 15 4YZ 0.00428 0.00000 0.00000 0.00000 0.05751 16 2 H 1S 0.01878 0.01281 0.00000 -0.55334 -0.31389 17 2S 1.55954 -0.21281 0.00000 -0.25369 -0.93352 18 3 H 1S -0.01878 0.01281 0.00000 -0.55334 0.31389 19 2S -1.55954 -0.21281 0.00000 -0.25369 0.93352 20 4 O 1S 0.00000 -0.11282 0.00000 0.02823 0.00000 21 2S 0.00000 0.08714 0.00000 -0.29751 0.00000 22 2PX 0.00000 0.00000 -0.03893 0.00000 0.00000 23 2PY 0.17958 0.00000 0.00000 0.00000 -0.37019 24 2PZ 0.00000 -0.19045 0.00000 0.17463 0.00000 25 3S 0.00000 2.20032 0.00000 0.40599 0.00000 26 3PX 0.00000 0.00000 -0.12215 0.00000 0.00000 27 3PY 0.37888 0.00000 0.00000 0.00000 -0.20510 28 3PZ 0.00000 -0.89855 0.00000 0.20859 0.00000 29 4XX 0.00000 -0.07599 0.00000 -0.06039 0.00000 30 4YY 0.00000 -0.07849 0.00000 -0.09995 0.00000 31 4ZZ 0.00000 -0.00483 0.00000 0.01000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.07318 0.00000 0.00000 34 4YZ 0.01035 0.00000 0.00000 0.00000 0.03021 16 17 18 19 20 (A1)--V (B2)--V (A1)--V (A1)--V (B1)--V Eigenvalues -- 0.69393 0.81385 0.83714 0.89051 0.96009 1 1 C 1S 0.02741 0.00000 0.06248 0.00367 0.00000 2 2S -0.89529 0.00000 -0.32435 -1.46685 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.06440 4 2PY 0.00000 0.72134 0.00000 0.00000 0.00000 5 2PZ -0.78488 0.00000 0.42473 0.33260 0.00000 6 3S 0.97144 0.00000 1.52197 2.90047 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.48260 8 3PY 0.00000 -1.16007 0.00000 0.00000 0.00000 9 3PZ 0.39358 0.00000 -0.32716 -0.56945 0.00000 10 4XX -0.03337 0.00000 -0.12469 -0.08607 0.00000 11 4YY -0.19354 0.00000 -0.02269 0.03222 0.00000 12 4ZZ 0.12359 0.00000 0.21126 -0.18018 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02894 15 4YZ 0.00000 0.19013 0.00000 0.00000 0.00000 16 2 H 1S -0.33258 -0.74199 0.31678 0.45512 0.00000 17 2S 0.06263 1.37028 -0.69976 -1.26040 0.00000 18 3 H 1S -0.33258 0.74199 0.31678 0.45512 0.00000 19 2S 0.06263 -1.37028 -0.69976 -1.26040 0.00000 20 4 O 1S -0.04152 0.00000 0.00320 0.00438 0.00000 21 2S 0.03643 0.00000 -0.45789 0.33716 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.94869 23 2PY 0.00000 -0.19066 0.00000 0.00000 0.00000 24 2PZ -0.40281 0.00000 -0.64983 0.25091 0.00000 25 3S -0.02523 0.00000 0.41796 -0.81080 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 1.25497 27 3PY 0.00000 0.16574 0.00000 0.00000 0.00000 28 3PZ -0.18869 0.00000 1.17291 -0.36707 0.00000 29 4XX 0.04950 0.00000 -0.15346 0.15670 0.00000 30 4YY 0.02336 0.00000 -0.16057 0.12063 0.00000 31 4ZZ -0.21787 0.00000 -0.25471 0.10978 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.03162 34 4YZ 0.00000 -0.11590 0.00000 0.00000 0.00000 21 22 23 24 25 (B2)--V (A1)--V (A2)--V (B1)--V (A1)--V Eigenvalues -- 1.05915 1.37727 1.50578 1.51003 1.68172 1 1 C 1S 0.00000 -0.02893 0.00000 0.00000 -0.02511 2 2S 0.00000 -0.03906 0.00000 0.00000 -0.20321 3 2PX 0.00000 0.00000 0.00000 -0.21350 0.00000 4 2PY -0.27021 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.16727 0.00000 0.00000 0.02281 6 3S 0.00000 -2.72527 0.00000 0.00000 1.02374 7 3PX 0.00000 0.00000 0.00000 0.13852 0.00000 8 3PY 1.64073 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -1.73671 0.00000 0.00000 -0.03123 10 4XX 0.00000 -0.03697 0.00000 0.00000 -0.47698 11 4YY 0.00000 0.23145 0.00000 0.00000 0.39532 12 4ZZ 0.00000 -0.19121 0.00000 0.00000 0.04643 13 4XY 0.00000 0.00000 0.80725 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.67089 0.00000 15 4YZ 0.17417 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.16563 0.08893 0.00000 0.00000 -0.28519 17 2S -0.66621 -0.04874 0.00000 0.00000 -0.16770 18 3 H 1S 0.16563 0.08893 0.00000 0.00000 -0.28519 19 2S 0.66621 -0.04874 0.00000 0.00000 -0.16770 20 4 O 1S 0.00000 -0.09625 0.00000 0.00000 0.00820 21 2S 0.00000 -1.71693 0.00000 0.00000 0.21119 22 2PX 0.00000 0.00000 0.00000 -0.13377 0.00000 23 2PY 0.83783 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.30628 0.00000 0.00000 -0.01886 25 3S 0.00000 5.19598 0.00000 0.00000 -0.63814 26 3PX 0.00000 0.00000 0.00000 -0.12292 0.00000 27 3PY -1.51606 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 -1.81336 0.00000 0.00000 0.23887 29 4XX 0.00000 -0.40205 0.00000 0.00000 -0.68717 30 4YY 0.00000 -0.31564 0.00000 0.00000 0.71644 31 4ZZ 0.00000 -0.59016 0.00000 0.00000 0.08062 32 4XY 0.00000 0.00000 0.49787 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 -0.54238 0.00000 34 4YZ -0.11238 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (B2)--V (A2)--V (A1)--V (A1)--V (B1)--V Eigenvalues -- 1.84987 1.93137 2.12612 2.27903 2.54099 1 1 C 1S 0.00000 0.00000 0.05944 -0.06001 0.00000 2 2S 0.00000 0.00000 0.10454 0.03040 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.27129 4 2PY 0.28098 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01046 0.15694 0.00000 6 3S 0.00000 0.00000 -0.85567 0.09244 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.28562 8 3PY 0.83105 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.00658 0.41416 0.00000 10 4XX 0.00000 0.00000 0.98780 -0.34453 0.00000 11 4YY 0.00000 0.00000 -0.54594 -0.88280 0.00000 12 4ZZ 0.00000 0.00000 -0.25001 0.99653 0.00000 13 4XY 0.00000 -0.60351 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 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0.00000 -0.00003 -0.00049 30 4YY -0.00001 -0.00003 -0.00001 -0.00003 -0.00039 31 4ZZ -0.00001 -0.00062 -0.00001 -0.00062 -0.00035 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00004 -0.00021 0.00004 -0.00021 0.00000 21 22 23 24 25 21 2S 0.51869 22 2PX 0.00000 0.51865 23 2PY 0.00000 0.00000 0.84799 24 2PZ 0.00000 0.00000 0.00000 0.62258 25 3S 0.43056 0.00000 0.00000 0.00000 0.73869 26 3PX 0.00000 0.16027 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.28852 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.14903 0.00000 29 4XX -0.00176 0.00000 0.00000 0.00000 -0.00222 30 4YY -0.00527 0.00000 0.00000 0.00000 -0.00709 31 4ZZ -0.00477 0.00000 0.00000 0.00000 -0.02076 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.19691 27 3PY 0.00000 0.39504 28 3PZ 0.00000 0.00000 0.14432 29 4XX 0.00000 0.00000 0.00000 0.00015 30 4YY 0.00000 0.00000 0.00000 0.00006 0.00030 31 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00007 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 4ZZ 0.00364 32 4XY 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00223 34 4YZ 0.00000 0.00000 0.00000 0.00172 Gross orbital populations: 1 1 1 C 1S 1.99183 2 2S 0.73252 3 2PX 0.44875 4 2PY 0.76050 5 2PZ 0.74872 6 3S 0.53324 7 3PX 0.27970 8 3PY 0.26356 9 3PZ 0.10729 10 4XX -0.02779 11 4YY 0.00677 12 4ZZ 0.01915 13 4XY 0.00000 14 4XZ 0.01178 15 4YZ 0.04354 16 2 H 1S 0.53426 17 2S 0.34451 18 3 H 1S 0.53426 19 2S 0.34451 20 4 O 1S 1.99274 21 2S 0.92240 22 2PX 0.75095 23 2PY 1.15944 24 2PZ 0.94531 25 3S 0.98632 26 3PX 0.49725 27 3PY 0.66813 28 3PZ 0.39620 29 4XX -0.00456 30 4YY -0.01288 31 4ZZ 0.00271 32 4XY 0.00000 33 4XZ 0.01158 34 4YZ 0.00730 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.700032 0.331089 0.331089 0.557347 2 H 0.331089 0.697668 -0.094974 -0.055010 3 H 0.331089 -0.094974 0.697668 -0.055010 4 O 0.557347 -0.055010 -0.055010 7.875571 Mulliken charges: 1 1 C 0.080443 2 H 0.121227 3 H 0.121227 4 O -0.322897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322897 4 O -0.322897 Electronic spatial extent (au): = 60.3146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1867 Tot= 2.1867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4050 YY= -11.5084 ZZ= -11.9276 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2086 YY= 0.1053 ZZ= -0.3140 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2466 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9141 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0673 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.1919 YYYY= -17.9934 ZZZZ= -44.4035 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7347 XXZZ= -8.9028 YYZZ= -10.1693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.122177719295D+01 E-N=-3.308452096650D+02 KE= 1.134843416789D+02 Symmetry A1 KE= 1.031336409850D+02 Symmetry A2 KE= 4.689179943174D-34 Symmetry B1 KE= 3.635284533540D+00 Symmetry B2 KE= 6.715416160432D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.169768 29.030699 2 (A1)--O -10.289096 15.881751 3 (A1)--O -1.060821 2.713004 4 (A1)--O -0.637546 1.591649 5 (B2)--O -0.495307 1.241105 6 (A1)--O -0.449546 2.349717 7 (B1)--O -0.399179 1.817642 8 (B2)--O -0.268498 2.116603 9 (B1)--V -0.042131 1.867293 10 (A1)--V 0.101232 1.047951 11 (B2)--V 0.182013 1.207961 12 (A1)--V 0.218738 1.298050 13 (B1)--V 0.506580 2.003015 14 (A1)--V 0.623554 2.030539 15 (B2)--V 0.626786 1.914534 16 (A1)--V 0.693927 3.034240 17 (B2)--V 0.813845 2.557330 18 (A1)--V 0.837138 2.778776 19 (A1)--V 0.890508 2.373415 20 (B1)--V 0.960092 3.499213 21 (B2)--V 1.059151 3.105193 22 (A1)--V 1.377268 2.559372 23 (A2)--V 1.505782 2.632854 24 (B1)--V 1.510031 2.785101 25 (A1)--V 1.681715 2.761694 26 (B2)--V 1.849869 3.356731 27 (A2)--V 1.931371 3.019954 28 (A1)--V 2.126123 3.406466 29 (A1)--V 2.279034 4.500045 30 (B1)--V 2.540990 3.783836 31 (B2)--V 2.656801 3.974465 32 (A1)--V 2.910697 4.984556 33 (A1)--V 3.682995 10.193401 34 (A1)--V 4.055494 10.014039 Total kinetic energy from orbitals= 1.134843416789D+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: Formaldehyde Storage needed: 3688 in NPA, 4757 in NBO ( 33554320 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99972 -10.18125 2 C 1 S Val( 2S) 1.05107 -0.28334 3 C 1 S Ryd( 3S) 0.00676 1.02078 4 C 1 S Ryd( 4S) 0.00005 3.68905 5 C 1 px Val( 2p) 0.70660 -0.14739 6 C 1 px Ryd( 3p) 0.00130 0.49794 7 C 1 py Val( 2p) 1.14497 -0.07642 8 C 1 py Ryd( 3p) 0.00022 0.66020 9 C 1 pz Val( 2p) 0.84362 -0.01655 10 C 1 pz Ryd( 3p) 0.01198 0.53184 11 C 1 dxy Ryd( 3d) 0.00000 1.65837 12 C 1 dxz Ryd( 3d) 0.00110 2.20630 13 C 1 dyz Ryd( 3d) 0.00359 2.43321 14 C 1 dx2y2 Ryd( 3d) 0.00057 1.99120 15 C 1 dz2 Ryd( 3d) 0.00097 2.39470 16 H 2 S Val( 1S) 0.86268 0.00252 17 H 2 S Ryd( 2S) 0.00331 0.60676 18 H 3 S Val( 1S) 0.86268 0.00252 19 H 3 S Ryd( 2S) 0.00331 0.60676 20 O 4 S Cor( 1S) 1.99983 -18.91790 21 O 4 S Val( 2S) 1.71657 -0.91952 22 O 4 S Ryd( 3S) 0.00185 1.45881 23 O 4 S Ryd( 4S) 0.00000 3.47843 24 O 4 px Val( 2p) 1.28629 -0.26093 25 O 4 px Ryd( 3p) 0.00012 0.95629 26 O 4 py Val( 2p) 1.88112 -0.27877 27 O 4 py Ryd( 3p) 0.00412 1.07547 28 O 4 pz Val( 2p) 1.58888 -0.32220 29 O 4 pz Ryd( 3p) 0.00043 1.11512 30 O 4 dxy Ryd( 3d) 0.00000 1.77878 31 O 4 dxz Ryd( 3d) 0.00459 1.82417 32 O 4 dyz Ryd( 3d) 0.00428 1.94924 33 O 4 dx2y2 Ryd( 3d) 0.00004 1.78418 34 O 4 dz2 Ryd( 3d) 0.00739 2.49149 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.22747 1.99972 3.74628 0.02654 5.77253 H 2 0.13401 0.00000 0.86268 0.00331 0.86599 H 3 0.13401 0.00000 0.86268 0.00331 0.86599 O 4 -0.49548 1.99983 6.47286 0.02280 8.49548 ======================================================================= * Total * 0.00000 3.99954 11.94450 0.05596 16.00000 Natural Population -------------------------------------------------------- Core 3.99954 ( 99.9886% of 4) Valence 11.94450 ( 99.5375% of 12) Natural Minimal Basis 15.94404 ( 99.6503% of 16) Natural Rydberg Basis 0.05596 ( 0.3497% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 2.70)3S( 0.01)3p( 0.01)3d( 0.01) H 2 1S( 0.86) H 3 1S( 0.86) O 4 [core]2S( 1.72)2p( 4.76)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.35728 0.64272 2 5 0 1 2 1 0.06 2(2) 1.90 15.35728 0.64272 2 5 0 1 2 1 0.06 3(1) 1.80 15.86370 0.13630 2 4 0 2 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99954 ( 99.989% of 4) Valence Lewis 11.86416 ( 98.868% of 12) ================== ============================ Total Lewis 15.86370 ( 99.148% of 16) ----------------------------------------------------- Valence non-Lewis 0.11307 ( 0.707% of 16) Rydberg non-Lewis 0.02323 ( 0.145% of 16) ================== ============================ Total non-Lewis 0.13630 ( 0.852% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99537) BD ( 1) C 1 - H 2 ( 58.43%) 0.7644* C 1 s( 34.05%)p 1.93( 65.87%)d 0.00( 0.08%) 0.0000 0.5832 0.0195 0.0011 0.0000 0.0000 0.7066 -0.0099 -0.3991 0.0016 0.0000 0.0000 -0.0244 -0.0151 -0.0043 ( 41.57%) 0.6448* H 2 s(100.00%) 0.9999 0.0125 2. (1.99537) BD ( 1) C 1 - H 3 ( 58.43%) 0.7644* C 1 s( 34.05%)p 1.93( 65.87%)d 0.00( 0.08%) 0.0000 0.5832 0.0195 0.0011 0.0000 0.0000 -0.7066 0.0099 -0.3991 0.0016 0.0000 0.0000 0.0244 -0.0151 -0.0043 ( 41.57%) 0.6448* H 3 s(100.00%) 0.9999 0.0125 3. (2.00000) BD ( 1) C 1 - O 4 ( 35.45%) 0.5954* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0393 0.0000 0.0000 0.0000 ( 64.55%) 0.8034* O 4 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0596 0.0000 0.0000 0.0000 4. (1.99989) BD ( 2) C 1 - O 4 ( 33.65%) 0.5801* C 1 s( 32.13%)p 2.11( 67.74%)d 0.00( 0.13%) 0.0001 0.5623 -0.0710 -0.0044 0.0000 0.0000 0.0000 0.0000 0.8180 0.0908 0.0000 0.0000 0.0000 0.0038 0.0362 ( 66.35%) 0.8146* O 4 s( 40.90%)p 1.43( 58.63%)d 0.01( 0.47%) 0.0000 0.6388 -0.0303 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7656 0.0139 0.0000 0.0000 0.0000 0.0035 0.0682 5. (1.99972) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99983) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98780) LP ( 1) O 4 s( 59.14%)p 0.69( 40.81%)d 0.00( 0.06%) -0.0003 0.7688 0.0168 0.0001 0.0000 0.0000 0.0000 0.0000 0.6388 0.0010 0.0000 0.0000 0.0000 0.0026 -0.0236 8. (1.88573) LP ( 2) O 4 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 0.9988 0.0134 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0000 0.0000 9. (0.00909) RY*( 1) C 1 s( 28.28%)p 2.53( 71.51%)d 0.01( 0.21%) 0.0000 0.0534 0.5262 -0.0551 0.0000 0.0000 0.0000 0.0000 0.0999 -0.8397 0.0000 0.0000 0.0000 -0.0037 0.0457 10. (0.00307) RY*( 2) C 1 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0346 0.0081 0.0000 0.0000 0.0000 0.0000 0.9994 0.0000 0.0000 11. (0.00001) RY*( 3) C 1 s( 71.58%)p 0.40( 28.42%)d 0.00( 0.00%) 12. (0.00002) RY*( 4) C 1 s( 5.63%)p 0.06( 0.35%)d16.69( 94.02%) 13. (0.00000) RY*( 5) C 1 s( 94.26%)p 0.00( 0.09%)d 0.06( 5.65%) 14. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY*( 9) C 1 s( 0.03%)p 0.80( 0.03%)d99.99( 99.94%) 18. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 19. (0.00344) RY*( 1) H 2 s(100.00%) -0.0125 0.9999 20. (0.00344) RY*( 1) H 3 s(100.00%) -0.0125 0.9999 21. (0.00379) RY*( 1) O 4 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0160 0.9983 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0000 0.0000 22. (0.00035) RY*( 2) O 4 s( 19.47%)p 2.47( 48.00%)d 1.67( 32.54%) 0.0000 0.0243 0.4373 -0.0531 0.0000 0.0000 0.0000 0.0000 -0.0596 -0.6902 0.0000 0.0000 0.0000 -0.1281 -0.5558 23. (0.00000) RY*( 3) O 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY*( 4) O 4 s( 71.27%)p 0.40( 28.73%)d 0.00( 0.00%) 25. (0.00000) RY*( 5) O 4 s( 99.77%)p 0.00( 0.14%)d 0.00( 0.09%) 26. (0.00000) RY*( 6) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*( 7) O 4 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 28. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 29. (0.00000) RY*( 9) O 4 s( 0.68%)p 2.49( 1.69%)d99.99( 97.63%) 30. (0.00001) RY*(10) O 4 s( 8.77%)p 2.51( 22.01%)d 7.89( 69.22%) 31. (0.05653) BD*( 1) C 1 - H 2 ( 41.57%) 0.6448* C 1 s( 34.05%)p 1.93( 65.87%)d 0.00( 0.08%) 0.0000 -0.5832 -0.0195 -0.0011 0.0000 0.0000 -0.7066 0.0099 0.3991 -0.0016 0.0000 0.0000 0.0244 0.0151 0.0043 ( 58.43%) -0.7644* H 2 s(100.00%) -0.9999 -0.0125 32. (0.05653) BD*( 1) C 1 - H 3 ( 41.57%) 0.6448* C 1 s( 34.05%)p 1.93( 65.87%)d 0.00( 0.08%) 0.0000 -0.5832 -0.0195 -0.0011 0.0000 0.0000 0.7066 -0.0099 0.3991 -0.0016 0.0000 0.0000 -0.0244 0.0151 0.0043 ( 58.43%) -0.7644* H 3 s(100.00%) -0.9999 -0.0125 33. (0.00000) BD*( 1) C 1 - O 4 ( 64.55%) 0.8034* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) ( 35.45%) -0.5954* O 4 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 34. (0.00000) BD*( 2) C 1 - O 4 ( 66.35%) 0.8146* C 1 s( 32.13%)p 2.11( 67.74%)d 0.00( 0.13%) ( 33.65%) -0.5801* O 4 s( 40.90%)p 1.43( 58.63%)d 0.01( 0.47%) 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 ======================================================================================== 1. BD ( 1) C 1 - H 2 122.4 90.0 119.7 90.0 2.7 -- -- -- 2. BD ( 1) C 1 - H 3 122.4 270.0 119.7 270.0 2.7 -- -- -- 3. BD ( 1) C 1 - O 4 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 7. LP ( 1) O 4 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 2) O 4 -- -- 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 - H 2 / 21. RY*( 1) O 4 1.77 1.66 0.048 2. BD ( 1) C 1 - H 3 / 21. RY*( 1) O 4 1.77 1.66 0.048 4. BD ( 2) C 1 - O 4 / 9. RY*( 1) C 1 1.01 1.73 0.037 5. CR ( 1) C 1 / 22. RY*( 2) O 4 0.69 11.56 0.080 6. CR ( 1) O 4 / 9. RY*( 1) C 1 4.52 19.56 0.266 7. LP ( 1) O 4 / 9. RY*( 1) C 1 9.83 1.36 0.103 7. LP ( 1) O 4 / 31. BD*( 1) C 1 - H 2 0.81 1.11 0.027 7. LP ( 1) O 4 / 32. BD*( 1) C 1 - H 3 0.81 1.11 0.027 8. LP ( 2) O 4 / 10. RY*( 2) C 1 2.74 2.71 0.079 8. LP ( 2) O 4 / 19. RY*( 1) H 2 0.51 0.88 0.020 8. LP ( 2) O 4 / 20. RY*( 1) H 3 0.51 0.88 0.020 8. LP ( 2) O 4 / 28. RY*( 8) O 4 0.71 2.21 0.036 8. LP ( 2) O 4 / 31. BD*( 1) C 1 - H 2 20.63 0.68 0.107 8. LP ( 2) O 4 / 32. BD*( 1) C 1 - H 3 20.63 0.68 0.107 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O) 1. BD ( 1) C 1 - H 2 1.99537 -0.56626 21(v) 2. BD ( 1) C 1 - H 3 1.99537 -0.56626 21(v) 3. BD ( 1) C 1 - O 4 2.00000 -0.39918 4. BD ( 2) C 1 - O 4 1.99989 -1.08709 9(g) 5. CR ( 1) C 1 1.99972 -10.18117 22(v) 6. CR ( 1) O 4 1.99983 -18.91885 9(v) 7. LP ( 1) O 4 1.98780 -0.71547 9(v),31(v),32(v) 8. LP ( 2) O 4 1.88573 -0.28098 31(v),32(v),10(v),28(g) 19(r),20(r) 9. RY*( 1) C 1 0.00909 0.64030 10. RY*( 2) C 1 0.00307 2.42989 11. RY*( 3) C 1 0.00001 0.95116 12. RY*( 4) C 1 0.00002 2.54290 13. RY*( 5) C 1 0.00000 3.45306 14. RY*( 6) C 1 0.00000 1.65837 15. RY*( 7) C 1 0.00000 2.20093 16. RY*( 8) C 1 0.00000 0.50504 17. RY*( 9) C 1 0.00000 1.98802 18. RY*( 10) C 1 0.00000 0.65941 19. RY*( 1) H 2 0.00344 0.60034 20. RY*( 1) H 3 0.00344 0.60034 21. RY*( 1) O 4 0.00379 1.09722 22. RY*( 2) O 4 0.00035 1.38125 23. RY*( 3) O 4 0.00000 0.95543 24. RY*( 4) O 4 0.00000 1.12252 25. RY*( 5) O 4 0.00000 3.43882 26. RY*( 6) O 4 0.00000 1.77878 27. RY*( 7) O 4 0.00000 1.82595 28. RY*( 8) O 4 0.00000 1.92970 29. RY*( 9) O 4 0.00000 1.77662 30. RY*( 10) O 4 0.00001 2.60230 31. BD*( 1) C 1 - H 2 0.05653 0.39645 32. BD*( 1) C 1 - H 3 0.05653 0.39645 33. BD*( 1) C 1 - O 4 0.00000 -0.01178 34. BD*( 2) C 1 - O 4 0.00000 0.60563 ------------------------------- Total Lewis 15.86370 ( 99.1481%) Valence non-Lewis 0.11307 ( 0.7067%) Rydberg non-Lewis 0.02323 ( 0.1452%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C1H2O1\SBLOCK\10-Jan-2018\0\\# N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\Form aldehyde\\0,1\C\H,1,1.110487524\H,1,1.110487524,2,115.2426448\O,1,1.20 6558,2,122.3786776,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-1 14.5004726\RMSD=1.435e-09\Dipole=0.7265466,0.,0.4607013\Quadrupole=-0. 1440259,0.1551224,-0.0110965,0.,-0.1409723,0.\PG=C02V [C2(C1O1),SGV(H2 )]\\@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 10 14:03:20 2018.