Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/45868/Gau-19157.inp" -scrdir="/scratch/webmo-13362/45868/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19158. 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 4-Dec-2016 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=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=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------ CH2O formyaldehyde ------------------ 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 1.20656 B2 1.11049 B3 1.11049 A1 122.37868 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 8 0 0.000000 0.000000 1.206558 3 1 0 0.937837 0.000000 -0.594680 4 1 0 -0.937837 0.000000 -0.594680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.206558 0.000000 3 H 1.110488 2.030763 0.000000 4 H 1.110488 2.030763 1.875674 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 8 0 0.000000 0.000000 0.677614 3 1 0 0.000000 0.937837 -1.123624 4 1 0 0.000000 -0.937837 -1.123624 --------------------------------------------------------------------- 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 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 **** 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 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 **** 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=1062558. 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 O 1S 0.99282 -0.00022 -0.19629 0.08717 0.00000 17 2S 0.02595 0.00015 0.43562 -0.19896 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.28661 20 2PZ -0.00123 0.00004 -0.16603 -0.10131 0.00000 21 3S 0.01221 -0.00141 0.37020 -0.25067 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.15072 24 3PZ -0.00118 0.00163 -0.04598 -0.05528 0.00000 25 4XX -0.00796 0.00021 -0.00312 -0.00108 0.00000 26 4YY -0.00792 0.00008 -0.00867 0.00100 0.00000 27 4ZZ -0.00741 -0.00042 0.01157 0.01359 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02280 31 3 H 1S 0.00006 -0.00039 0.02748 0.18007 0.19475 32 2S -0.00018 0.00215 -0.00844 0.06787 0.13527 33 4 H 1S 0.00006 -0.00039 0.02748 0.18007 -0.19475 34 2S -0.00018 0.00215 -0.00844 0.06787 -0.13527 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 O 1S -0.08670 0.00000 0.00000 0.00000 0.00612 17 2S 0.17123 0.00000 0.00000 0.00000 -0.01954 18 2PX 0.00000 0.50924 0.00000 -0.44182 0.00000 19 2PY 0.00000 0.00000 0.58468 0.00000 0.00000 20 2PZ 0.52293 0.00000 0.00000 0.00000 0.08236 21 3S 0.41148 0.00000 0.00000 0.00000 0.00215 22 3PX 0.00000 0.31377 0.00000 -0.46463 0.00000 23 3PY 0.00000 0.00000 0.41810 0.00000 0.00000 24 3PZ 0.25881 0.00000 0.00000 0.00000 0.08617 25 4XX -0.00148 0.00000 0.00000 0.00000 0.00500 26 4YY -0.00369 0.00000 0.00000 0.00000 -0.00753 27 4ZZ -0.03800 0.00000 0.00000 0.00000 0.00243 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.03338 0.00000 0.00074 0.00000 30 4YZ 0.00000 0.00000 -0.01838 0.00000 0.00000 31 3 H 1S 0.08067 0.00000 -0.18305 0.00000 -0.09478 32 2S 0.08039 0.00000 -0.28421 0.00000 -1.35055 33 4 H 1S 0.08067 0.00000 0.18305 0.00000 -0.09478 34 2S 0.08039 0.00000 0.28421 0.00000 -1.35055 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 O 1S 0.00000 -0.11282 0.00000 0.02823 0.00000 17 2S 0.00000 0.08714 0.00000 -0.29751 0.00000 18 2PX 0.00000 0.00000 -0.03893 0.00000 0.00000 19 2PY 0.17958 0.00000 0.00000 0.00000 -0.37019 20 2PZ 0.00000 -0.19045 0.00000 0.17463 0.00000 21 3S 0.00000 2.20032 0.00000 0.40599 0.00000 22 3PX 0.00000 0.00000 -0.12215 0.00000 0.00000 23 3PY 0.37888 0.00000 0.00000 0.00000 -0.20510 24 3PZ 0.00000 -0.89855 0.00000 0.20859 0.00000 25 4XX 0.00000 -0.07599 0.00000 -0.06039 0.00000 26 4YY 0.00000 -0.07849 0.00000 -0.09995 0.00000 27 4ZZ 0.00000 -0.00483 0.00000 0.01000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.07318 0.00000 0.00000 30 4YZ 0.01035 0.00000 0.00000 0.00000 0.03021 31 3 H 1S 0.01878 0.01281 0.00000 -0.55334 -0.31389 32 2S 1.55954 -0.21281 0.00000 -0.25369 -0.93352 33 4 H 1S -0.01878 0.01281 0.00000 -0.55334 0.31389 34 2S -1.55954 -0.21281 0.00000 -0.25369 0.93352 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 O 1S -0.04152 0.00000 0.00320 0.00438 0.00000 17 2S 0.03643 0.00000 -0.45789 0.33716 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.94869 19 2PY 0.00000 -0.19066 0.00000 0.00000 0.00000 20 2PZ -0.40281 0.00000 -0.64983 0.25091 0.00000 21 3S -0.02523 0.00000 0.41796 -0.81080 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 1.25497 23 3PY 0.00000 0.16574 0.00000 0.00000 0.00000 24 3PZ -0.18869 0.00000 1.17291 -0.36707 0.00000 25 4XX 0.04950 0.00000 -0.15346 0.15670 0.00000 26 4YY 0.02336 0.00000 -0.16057 0.12063 0.00000 27 4ZZ -0.21787 0.00000 -0.25471 0.10978 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03162 30 4YZ 0.00000 -0.11590 0.00000 0.00000 0.00000 31 3 H 1S -0.33258 -0.74199 0.31678 0.45512 0.00000 32 2S 0.06263 1.37028 -0.69976 -1.26040 0.00000 33 4 H 1S -0.33258 0.74199 0.31678 0.45512 0.00000 34 2S 0.06263 -1.37028 -0.69976 -1.26040 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 O 1S 0.00000 -0.09625 0.00000 0.00000 0.00820 17 2S 0.00000 -1.71693 0.00000 0.00000 0.21119 18 2PX 0.00000 0.00000 0.00000 -0.13377 0.00000 19 2PY 0.83783 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.30628 0.00000 0.00000 -0.01886 21 3S 0.00000 5.19598 0.00000 0.00000 -0.63814 22 3PX 0.00000 0.00000 0.00000 -0.12292 0.00000 23 3PY -1.51606 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -1.81336 0.00000 0.00000 0.23887 25 4XX 0.00000 -0.40205 0.00000 0.00000 -0.68717 26 4YY 0.00000 -0.31564 0.00000 0.00000 0.71644 27 4ZZ 0.00000 -0.59016 0.00000 0.00000 0.08062 28 4XY 0.00000 0.00000 0.49787 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.54238 0.00000 30 4YZ -0.11238 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.16563 0.08893 0.00000 0.00000 -0.28519 32 2S -0.66621 -0.04874 0.00000 0.00000 -0.16770 33 4 H 1S 0.16563 0.08893 0.00000 0.00000 -0.28519 34 2S 0.66621 -0.04874 0.00000 0.00000 -0.16770 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 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0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.00028 0.00000 0.00000 -0.00226 17 2S -0.00022 0.00538 0.00000 0.00000 0.03576 18 2PX 0.00000 0.00000 0.03357 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00732 0.00000 20 2PZ -0.00208 0.04858 0.00000 0.00000 0.11062 21 3S 0.00118 -0.02876 0.00000 0.00000 -0.01565 22 3PX 0.00000 0.00000 0.06438 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00254 0.00000 24 3PZ -0.00716 0.06007 0.00000 0.00000 0.04861 25 4XX 0.00000 -0.00026 0.00000 0.00000 0.00007 26 4YY 0.00000 -0.00036 0.00000 0.00000 -0.00020 27 4ZZ -0.00103 0.00885 0.00000 0.00000 0.01183 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00621 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00382 0.00000 31 3 H 1S -0.00184 0.03181 0.00000 0.06867 0.02445 32 2S -0.00101 0.01352 0.00000 0.04604 0.01300 33 4 H 1S -0.00184 0.03181 0.00000 0.06867 0.02445 34 2S -0.00101 0.01352 0.00000 0.04604 0.01300 6 7 8 9 10 6 3S 0.23319 7 3PX 0.00000 0.08708 8 3PY 0.00000 0.00000 0.05435 9 3PZ 0.00000 0.00000 0.00000 0.02961 10 4XX -0.00760 0.00000 0.00000 0.00000 0.00138 11 4YY 0.00458 0.00000 0.00000 0.00000 0.00023 12 4ZZ -0.00232 0.00000 0.00000 0.00000 -0.00020 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00102 0.00000 0.00000 0.00008 0.00000 17 2S -0.01701 0.00000 0.00000 -0.00282 -0.00055 18 2PX 0.00000 0.03337 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.02045 0.00000 0.00000 20 2PZ 0.01824 0.00000 0.00000 0.00527 -0.00120 21 3S -0.06535 0.00000 0.00000 -0.02256 -0.00072 22 3PX 0.00000 0.07127 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04114 0.00000 0.00000 24 3PZ 0.02959 0.00000 0.00000 0.00138 -0.00285 25 4XX -0.00036 0.00000 0.00000 0.00026 0.00002 26 4YY -0.00022 0.00000 0.00000 0.00034 0.00001 27 4ZZ 0.00520 0.00000 0.00000 0.00151 -0.00028 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00240 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00148 0.00000 0.00000 31 3 H 1S 0.04386 0.00000 0.02220 0.01259 -0.00050 32 2S 0.02693 0.00000 0.01261 0.00784 -0.00012 33 4 H 1S 0.04386 0.00000 0.02220 0.01259 -0.00050 34 2S 0.02693 0.00000 0.01261 0.00784 -0.00012 11 12 13 14 15 11 4YY 0.00210 12 4ZZ -0.00047 0.00197 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00154 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00586 16 2 O 1S 0.00001 -0.00084 0.00000 0.00000 0.00000 17 2S -0.00084 0.00941 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00509 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01039 20 2PZ -0.00167 0.00444 0.00000 0.00000 0.00000 21 3S -0.00136 0.00907 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00442 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.01071 24 3PZ -0.00415 0.00172 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 26 4YY 0.00002 -0.00009 0.00000 0.00000 0.00000 27 4ZZ -0.00030 0.00034 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00073 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 31 3 H 1S 0.00289 -0.00090 0.00000 0.00000 0.00588 32 2S 0.00228 -0.00119 0.00000 0.00000 0.00210 33 4 H 1S 0.00289 -0.00090 0.00000 0.00000 0.00588 34 2S 0.00228 -0.00119 0.00000 0.00000 0.00210 16 17 18 19 20 16 2 O 1S 2.07868 17 2S -0.04297 0.51869 18 2PX 0.00000 0.00000 0.51865 19 2PY 0.00000 0.00000 0.00000 0.84799 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.62258 21 3S -0.03950 0.43056 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.16027 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.28852 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14903 25 4XX -0.00049 -0.00176 0.00000 0.00000 0.00000 26 4YY -0.00039 -0.00527 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00477 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 -0.00005 0.00000 -0.00026 -0.00019 32 2S 0.00001 -0.00054 0.00000 -0.00736 -0.00406 33 4 H 1S 0.00000 -0.00005 0.00000 -0.00026 -0.00019 34 2S 0.00001 -0.00054 0.00000 -0.00736 -0.00406 21 22 23 24 25 21 3S 0.73869 22 3PX 0.00000 0.19691 23 3PY 0.00000 0.00000 0.39504 24 3PZ 0.00000 0.00000 0.00000 0.14432 25 4XX -0.00222 0.00000 0.00000 0.00000 0.00015 26 4YY -0.00709 0.00000 0.00000 0.00000 0.00006 27 4ZZ -0.02076 0.00000 0.00000 0.00000 0.00004 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00016 0.00000 -0.00573 -0.00225 0.00000 32 2S 0.00557 0.00000 -0.02918 -0.00993 -0.00003 33 4 H 1S -0.00016 0.00000 -0.00573 -0.00225 0.00000 34 2S 0.00557 0.00000 -0.02918 -0.00993 -0.00003 26 27 28 29 30 26 4YY 0.00030 27 4ZZ 0.00007 0.00364 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00223 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00172 31 3 H 1S -0.00001 -0.00001 0.00000 0.00000 0.00004 32 2S -0.00003 -0.00062 0.00000 0.00000 -0.00021 33 4 H 1S -0.00001 -0.00001 0.00000 0.00000 0.00004 34 2S -0.00003 -0.00062 0.00000 0.00000 -0.00021 31 32 33 34 31 3 H 1S 0.22224 32 2S 0.12750 0.22043 33 4 H 1S -0.00078 -0.01517 0.22224 34 2S -0.01517 -0.06385 0.12750 0.22043 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 O 1S 1.99274 17 2S 0.92240 18 2PX 0.75095 19 2PY 1.15944 20 2PZ 0.94531 21 3S 0.98632 22 3PX 0.49725 23 3PY 0.66813 24 3PZ 0.39620 25 4XX -0.00456 26 4YY -0.01288 27 4ZZ 0.00271 28 4XY 0.00000 29 4XZ 0.01158 30 4YZ 0.00730 31 3 H 1S 0.53426 32 2S 0.34451 33 4 H 1S 0.53426 34 2S 0.34451 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.700032 0.557347 0.331089 0.331089 2 O 0.557347 7.875571 -0.055010 -0.055010 3 H 0.331089 -0.055010 0.697668 -0.094974 4 H 0.331089 -0.055010 -0.094974 0.697668 Mulliken charges: 1 1 C 0.080443 2 O -0.322897 3 H 0.121227 4 H 0.121227 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322897 2 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= 6.120983524363D-35 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 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/45868/Gau-19158.EIn" output file "/scratch/webmo-13362/45868/Gau-19158.EOu" message file "/scratch/webmo-13362/45868/Gau-19158.EMs" fchk file "/scratch/webmo-13362/45868/Gau-19158.EFC" mat. el file "/scratch/webmo-13362/45868/Gau-19158.EUF" Writing Wrt12E file "/scratch/webmo-13362/45868/Gau-19158.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 595 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /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 formyaldehyde NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.28908 2 C 1 s Val( 2s) 1.05421 -0.22252 3 C 1 s Ryd( 3s) 0.00650 0.99696 4 C 1 s Ryd( 4s) 0.00007 3.74845 5 C 1 px Val( 2p) 0.70634 -0.14693 6 C 1 px Ryd( 3p) 0.00148 0.49784 7 C 1 py Val( 2p) 1.14613 -0.08002 8 C 1 py Ryd( 3p) 0.00016 0.65653 9 C 1 pz Val( 2p) 0.84222 0.01230 10 C 1 pz Ryd( 3p) 0.01172 0.53489 11 C 1 dxy Ryd( 3d) 0.00000 1.64258 12 C 1 dxz Ryd( 3d) 0.00157 2.05432 13 C 1 dyz Ryd( 3d) 0.00448 2.30666 14 C 1 dx2y2 Ryd( 3d) 0.00089 1.95767 15 C 1 dz2 Ryd( 3d) 0.00123 2.29773 16 O 2 s Cor( 1s) 2.00000 -19.16961 17 O 2 s Val( 2s) 1.71889 -0.70508 18 O 2 s Ryd( 3s) 0.00202 1.51929 19 O 2 s Ryd( 4s) 0.00000 3.43856 20 O 2 px Val( 2p) 1.28654 -0.26133 21 O 2 px Ryd( 3p) 0.00014 0.95798 22 O 2 py Val( 2p) 1.88094 -0.27865 23 O 2 py Ryd( 3p) 0.00347 1.08018 24 O 2 pz Val( 2p) 1.58771 -0.29598 25 O 2 pz Ryd( 3p) 0.00037 1.10544 26 O 2 dxy Ryd( 3d) 0.00000 1.79457 27 O 2 dxz Ryd( 3d) 0.00393 1.97451 28 O 2 dyz Ryd( 3d) 0.00348 2.06111 29 O 2 dx2y2 Ryd( 3d) 0.00003 1.80012 30 O 2 dz2 Ryd( 3d) 0.00694 2.55249 31 H 3 s Val( 1s) 0.86093 0.01341 32 H 3 s Ryd( 2s) 0.00334 0.62103 33 H 4 s Val( 1s) 0.86093 0.01341 34 H 4 s Ryd( 2s) 0.00334 0.62103 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.22300 2.00000 3.74891 0.02809 5.77700 O 2 -0.49446 2.00000 6.47408 0.02038 8.49446 H 3 0.13573 0.00000 0.86093 0.00334 0.86427 H 4 0.13573 0.00000 0.86093 0.00334 0.86427 ==================================================================== * Total * 0.00000 4.00000 11.94484 0.05516 16.00000 Natural Population --------------------------------------------------------- Core 4.00000 ( 99.9999% of 4) Valence 11.94484 ( 99.5403% of 12) Natural Minimal Basis 15.94484 ( 99.6552% of 16) Natural Rydberg Basis 0.05516 ( 0.3448% of 16) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.05)2p( 2.69)3s( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.72)2p( 4.76)3d( 0.01) H 3 1s( 0.86) H 4 1s( 0.86) 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 13.73187 2.26813 2 2 0 3 3 3 2 2 1.88 15.86368 0.13632 2 4 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 4.00000 (100.000% of 4) Valence Lewis 11.86369 ( 98.864% of 12) ================== ============================= Total Lewis 15.86368 ( 99.148% of 16) ----------------------------------------------------- Valence non-Lewis 0.11355 ( 0.710% of 16) Rydberg non-Lewis 0.02277 ( 0.142% of 16) ================== ============================= Total non-Lewis 0.13632 ( 0.852% of 16) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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 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 3. (1.98804) LP ( 1) O 2 s( 59.41%)p 0.68( 40.53%)d 0.00( 0.06%) 0.0000 0.7706 0.0176 -0.0001 0.0000 0.0000 0.0000 0.0000 0.6366 0.0012 0.0000 0.0000 0.0000 0.0027 -0.0240 4. (1.88478) LP ( 2) O 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0139 0.0000 0.0000 0.0000 0.0000 -0.0430 0.0000 0.0000 5. (2.00000) BD ( 1) C 1- O 2 ( 35.47%) 0.5956* C 1 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0456 0.0000 0.0000 0.0000 0.0000 0.0000 0.0470 0.0000 0.0000 0.0000 ( 64.53%) 0.8033* O 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0552 0.0000 0.0000 0.0000 6. (1.99983) BD ( 2) C 1- O 2 ( 33.61%) 0.5797* C 1 s( 32.10%)p 2.11( 67.72%)d 0.01( 0.18%) 0.0000 0.5622 -0.0700 0.0056 0.0000 0.0000 0.0000 0.0000 0.8179 0.0909 0.0000 0.0000 0.0000 0.0048 0.0422 ( 66.39%) 0.8148* O 2 s( 40.65%)p 1.45( 58.92%)d 0.01( 0.43%) 0.0000 0.6368 -0.0320 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7675 0.0140 0.0000 0.0000 0.0000 0.0033 0.0657 7. (1.99552) BD ( 1) C 1- H 3 ( 58.53%) 0.7650* C 1 s( 34.03%)p 1.93( 65.85%)d 0.00( 0.11%) 0.0000 0.5831 0.0192 -0.0014 0.0000 0.0000 0.7065 -0.0086 -0.3991 0.0023 0.0000 0.0000 -0.0277 -0.0188 -0.0037 ( 41.47%) 0.6440* H 3 s(100.00%) 0.9999 0.0128 8. (1.99552) BD ( 1) C 1- H 4 ( 58.53%) 0.7650* C 1 s( 34.03%)p 1.93( 65.85%)d 0.00( 0.11%) 0.0000 0.5831 0.0192 -0.0014 0.0000 0.0000 -0.7065 0.0086 -0.3991 0.0023 0.0000 0.0000 0.0277 -0.0188 -0.0037 ( 41.47%) 0.6440* H 4 s(100.00%) 0.9999 0.0128 ---------------- non-Lewis ---------------------------------------------------- 9. (0.00000) BD*( 1) C 1- O 2 ( 64.53%) 0.8033* C 1 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) ( 35.47%) -0.5956* O 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 10. (0.00000) BD*( 2) C 1- O 2 ( 66.39%) 0.8148* C 1 s( 32.10%)p 2.11( 67.72%)d 0.01( 0.18%) ( 33.61%) -0.5797* O 2 s( 40.65%)p 1.45( 58.92%)d 0.01( 0.43%) 11. (0.05677) BD*( 1) C 1- H 3 ( 41.47%) 0.6440* C 1 s( 34.03%)p 1.93( 65.85%)d 0.00( 0.11%) 0.0000 -0.5831 -0.0192 0.0014 0.0000 0.0000 -0.7065 0.0086 0.3991 -0.0023 0.0000 0.0000 0.0277 0.0188 0.0037 ( 58.53%) -0.7650* H 3 s(100.00%) -0.9999 -0.0128 12. (0.05677) BD*( 1) C 1- H 4 ( 41.47%) 0.6440* C 1 s( 34.03%)p 1.93( 65.85%)d 0.00( 0.11%) 0.0000 -0.5831 -0.0192 0.0014 0.0000 0.0000 0.7065 -0.0086 0.3991 -0.0023 0.0000 0.0000 -0.0277 0.0188 0.0037 ( 58.53%) -0.7650* H 4 s(100.00%) -0.9999 -0.0128 13. (0.00868) RY ( 1) C 1 s( 28.33%)p 2.53( 71.66%)d 0.00( 0.01%) 0.0000 0.0547 0.5245 0.0725 0.0000 0.0000 0.0000 0.0000 0.1003 -0.8406 0.0000 0.0000 0.0000 -0.0084 0.0003 14. (0.00380) RY ( 2) C 1 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0398 0.0602 0.0000 0.0000 0.0000 0.0000 0.9974 0.0000 0.0000 15. (0.00000) RY ( 3) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY ( 4) C 1 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 17. (0.00000) RY ( 5) C 1 s( 44.90%)p 0.33( 14.85%)d 0.90( 40.25%) 18. (0.00000) RY ( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 20. (0.00000) RY ( 8) C 1 s( 96.85%)p 0.01( 1.40%)d 0.02( 1.75%) 21. (0.00000) RY ( 9) C 1 s( 28.13%)p 0.42( 11.92%)d 2.13( 59.95%) 22. (0.00000) RY (10) C 1 s( 1.62%)p 0.36( 0.58%)d60.27( 97.79%) 23. (0.00311) RY ( 1) O 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 0.9991 0.0000 0.0000 0.0000 0.0000 0.0394 0.0000 0.0000 24. (0.00021) RY ( 2) O 2 s( 21.96%)p 2.29( 50.31%)d 1.26( 27.72%) 0.0000 0.0227 0.4585 0.0942 0.0000 0.0000 0.0000 0.0000 -0.0577 -0.7070 0.0000 0.0000 0.0000 -0.1149 -0.5138 25. (0.00000) RY ( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00000) RY ( 4) O 2 s( 29.94%)p 1.55( 46.48%)d 0.79( 23.58%) 27. (0.00000) RY ( 5) O 2 s( 75.50%)p 0.02( 1.59%)d 0.30( 22.92%) 28. (0.00000) RY ( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY ( 7) O 2 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 30. (0.00000) RY ( 8) O 2 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 31. (0.00000) RY ( 9) O 2 s( 12.94%)p 0.00( 0.01%)d 6.73( 87.05%) 32. (0.00000) RY (10) O 2 s( 59.60%)p 0.04( 2.17%)d 0.64( 38.23%) 33. (0.00348) RY ( 1) H 3 s(100.00%) -0.0128 0.9999 34. (0.00348) RY ( 1) H 4 s(100.00%) -0.0128 0.9999 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 -- -- 90.5 270.0 -- -- -- -- 5. BD ( 1) C 1- O 2 0.0 0.0 88.2 180.0 88.2 90.7 180.0 89.3 7. BD ( 1) C 1- H 3 122.4 90.0 119.9 90.0 2.5 -- -- -- 8. BD ( 1) C 1- H 4 122.4 270.0 119.9 270.0 2.5 -- -- -- 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 11. BD*( 1) C 1- H 3 0.60 0.98 0.022 3. LP ( 1) O 2 12. BD*( 1) C 1- H 4 0.60 0.98 0.022 3. LP ( 1) O 2 13. RY ( 1) C 1 6.65 1.24 0.081 4. LP ( 2) O 2 11. BD*( 1) C 1- H 3 20.83 0.67 0.106 4. LP ( 2) O 2 12. BD*( 1) C 1- H 4 20.83 0.67 0.106 4. LP ( 2) O 2 14. RY ( 2) C 1 3.70 2.59 0.087 4. LP ( 2) O 2 30. RY ( 8) O 2 0.73 2.35 0.037 7. BD ( 1) C 1- H 3 23. RY ( 1) O 2 1.48 1.61 0.043 8. BD ( 1) C 1- H 4 23. RY ( 1) O 2 1.48 1.61 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH2O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.28908 2. CR ( 1) O 2 2.00000 -19.16961 3. LP ( 1) O 2 1.98804 -0.58236 13(v),11(v),12(v) 4. LP ( 2) O 2 1.88478 -0.28041 11(v),12(v),14(v),30(g) 5. BD ( 1) C 1- O 2 2.00000 -0.39918 6. BD ( 2) C 1- O 2 1.99983 -0.92724 7. BD ( 1) C 1- H 3 1.99552 -0.53662 23(v) 8. BD ( 1) C 1- H 4 1.99552 -0.53662 23(v) ------ non-Lewis ---------------------------------- 9. BD*( 1) C 1- O 2 0.00000 -0.01041 10. BD*( 2) C 1- O 2 0.00000 0.60750 11. BD*( 1) C 1- H 3 0.05677 0.39426 12. BD*( 1) C 1- H 4 0.05677 0.39426 13. RY ( 1) C 1 0.00868 0.65329 14. RY ( 2) C 1 0.00380 2.30725 15. RY ( 3) C 1 0.00000 0.50536 16. RY ( 4) C 1 0.00000 0.65078 17. RY ( 5) C 1 0.00000 1.08166 18. RY ( 6) C 1 0.00000 1.64258 19. RY ( 7) C 1 0.00000 2.04817 20. RY ( 8) C 1 0.00000 3.76716 21. RY ( 9) C 1 0.00000 1.73740 22. RY (10) C 1 0.00000 2.24436 23. RY ( 1) O 2 0.00311 1.06918 24. RY ( 2) O 2 0.00021 1.35741 25. RY ( 3) O 2 0.00000 0.95709 26. RY ( 4) O 2 0.00000 1.32308 27. RY ( 5) O 2 0.00000 2.59512 28. RY ( 6) O 2 0.00000 1.79457 29. RY ( 7) O 2 0.00000 1.97536 30. RY ( 8) O 2 0.00000 2.07387 31. RY ( 9) O 2 0.00000 1.80245 32. RY (10) O 2 0.00000 3.33031 33. RY ( 1) H 3 0.00348 0.61444 34. RY ( 1) H 4 0.00348 0.61444 ------------------------------- Total Lewis 15.86368 ( 99.1480%) Valence non-Lewis 0.11355 ( 0.7097%) Rydberg non-Lewis 0.02277 ( 0.1423%) ------------------------------- 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: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 723821 words of 99984442 available 2 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 3 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.13632, f(w)=0.87712 converged after 3 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.13632 0.02427 0.87712 0.90526 0.90526 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* 94.21 2 2.89 C 1- O 2, ( C 1- H 3), ( O 2), H 3 3 2.89 C 1- O 2, ( C 1- H 4), ( O 2), H 4 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. C t 0.0000 2.0579 0.9711 0.9711 c --- 1.3829 0.8054 0.8054 i --- 0.6750 0.1656 0.1656 2. O t 2.0579 1.9421 0.0000 0.0000 c 1.3829 --- 0.0000 0.0000 i 0.6750 --- 0.0000 0.0000 3. H t 0.9711 0.0000 0.0289 0.0000 c 0.8054 0.0000 --- 0.0000 i 0.1656 0.0000 --- 0.0000 4. H t 0.9711 0.0000 0.0000 0.0289 c 0.8054 0.0000 0.0000 --- i 0.1656 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 4.0000 2.9937 1.0063 2. O 2.0579 1.3829 0.6750 3. H 0.9711 0.8054 0.1656 4. H 0.9711 0.8054 0.1656 $NRTSTR STR ! Wgt = 94.21% LONE 2 2 END BOND D 1 2 S 1 3 S 1 4 END END $END Maximum scratch memory used by NBO was 870070 words Maximum scratch memory used by G09NBO was 14186 words Read Unf file /scratch/webmo-13362/45868/Gau-19158.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CH2O formyaldehyde NAtoms= 4 NBasis= 34 NBsUse= 34 ICharg= 0 Multip= 1 NE= 16 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 4 LenBuf= 4000 N= 4 0 0 0 0 Recovered energy= -114.500472604 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-14\SP\RB3LYP\6-31G(d)\C1H2O1\BESSELMAN\04-Dec-2016\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \CH2O formyaldehyde\\0,1\C\O,1,1.206558\H,1,1.110487524,2,122.3786776\ H,1,1.110487524,2,122.3786776,3,180.,0\\Version=EM64L-G09RevD.01\State =1-A1\HF=-114.5004726\RMSD=1.435e-09\Dipole=0.,0.,-0.8602998\Quadrupol e=0.0782937,0.1551224,-0.2334161,0.,0.,0.\PG=C02V [C2(C1O1),SGV(H2)]\\ @ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 18.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 4 11:28:00 2016.