Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/53947/Gau-23535.inp" -scrdir="/scratch/webmo-13362/53947/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23536. 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 6-Jan-2017 ****************************************** %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; ----- CH3ON ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.36223 B2 1.01113 B3 1.00887 B4 1.21585 B5 1.10891 A1 119.12832 A2 121.84535 A3 124.96531 A4 111.92786 D1 180. D2 0. D3 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.362231 3 1 0 0.883251 0.000000 1.854414 4 1 0 -0.857012 0.000000 1.894541 5 8 0 0.996386 0.000000 -0.696778 6 1 0 -1.028686 0.000000 -0.414110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.362231 0.000000 3 H 2.054016 1.011126 0.000000 4 H 2.079364 1.008872 1.740725 0.000000 5 O 1.215847 2.287423 2.553699 3.185909 0.000000 6 H 1.108910 2.052701 2.966766 2.315025 2.044704 6 6 H 0.000000 Stoichiometry CH3NO Framework group CS[SG(CH3NO)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.420394 0.000000 2 7 0 -0.940873 -0.564711 0.000000 3 1 0 -0.642090 -1.530684 0.000000 4 1 0 -1.928284 -0.357727 0.000000 5 8 0 1.201796 0.236083 0.000000 6 1 0 -0.457880 1.430358 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3401846 11.2789492 9.7755694 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 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+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 **** 5 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 **** 6 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 39 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.0054327074 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 7.61D-03 NBF= 39 12 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 39 12 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1779582. 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) = -169.888843008 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11690 -14.36575 -10.28954 -1.03157 -0.90936 Alpha occ. eigenvalues -- -0.62727 -0.55756 -0.47938 -0.40993 -0.40083 Alpha occ. eigenvalues -- -0.27243 -0.25479 Alpha virt. eigenvalues -- 0.02974 0.07210 0.10848 0.16331 0.26883 Alpha virt. eigenvalues -- 0.34260 0.53536 0.55334 0.64888 0.67854 Alpha virt. eigenvalues -- 0.69595 0.71108 0.83960 0.86043 0.87034 Alpha virt. eigenvalues -- 0.88559 1.00652 1.07508 1.21267 1.29134 Alpha virt. eigenvalues -- 1.37540 1.47462 1.51611 1.68472 1.77737 Alpha virt. eigenvalues -- 1.85083 1.86871 2.03407 2.10009 2.27213 Alpha virt. eigenvalues -- 2.29121 2.48725 2.63073 2.66340 2.90944 Alpha virt. eigenvalues -- 3.00655 3.73566 3.86149 4.18144 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.11690 -14.36575 -10.28954 -1.03157 -0.90936 1 1 C 1S 0.00002 0.00004 0.99279 -0.13022 -0.03341 2 2S 0.00054 0.00023 0.04819 0.25723 0.06866 3 2PX -0.00005 -0.00021 0.00024 0.14374 -0.19529 4 2PY -0.00005 -0.00027 -0.00053 -0.05361 -0.07726 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00301 -0.00066 -0.00668 0.07404 0.01358 7 3PX -0.00283 0.00024 0.00267 -0.02181 -0.01110 8 3PY 0.00102 0.00017 -0.00141 0.02667 0.00693 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00087 0.00009 -0.00841 0.02015 -0.00819 11 4YY -0.00006 0.00009 -0.00927 -0.01456 0.01273 12 4ZZ -0.00001 -0.00001 -0.00983 -0.02202 -0.00314 13 4XY 0.00015 0.00007 0.00007 -0.00541 0.01798 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 N 1S -0.00001 0.99260 -0.00018 -0.06089 -0.18945 17 2S 0.00000 0.03485 -0.00009 0.12566 0.39765 18 2PX -0.00003 -0.00011 -0.00019 0.03743 0.00259 19 2PY 0.00009 -0.00006 -0.00033 0.02383 0.02067 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00020 0.00466 0.00140 0.11824 0.40284 22 3PX 0.00057 0.00006 -0.00079 0.02489 -0.00493 23 3PY -0.00058 0.00003 0.00066 0.00464 0.00552 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00014 -0.00843 -0.00037 0.00727 0.00809 26 4YY 0.00008 -0.00843 -0.00046 0.00402 0.00911 27 4ZZ -0.00001 -0.00846 -0.00002 -0.00604 -0.01706 28 4XY 0.00002 -0.00005 -0.00036 0.00444 -0.00466 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 -0.00014 0.00030 0.00015 0.02944 0.11261 32 2S -0.00026 -0.00059 0.00035 -0.00086 0.00287 33 4 H 1S 0.00018 0.00030 -0.00020 0.02661 0.12151 34 2S 0.00000 -0.00057 -0.00018 0.00145 0.00453 35 5 O 1S 0.99277 0.00000 -0.00015 -0.17976 0.08330 36 2S 0.02576 0.00003 0.00036 0.39017 -0.18683 37 2PX -0.00121 0.00002 0.00000 -0.15513 0.04638 38 2PY 0.00015 0.00001 -0.00002 0.01838 -0.02163 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.01352 -0.00007 -0.00279 0.36283 -0.16317 41 3PX -0.00152 0.00006 0.00185 -0.05395 0.00495 42 3PY 0.00013 0.00002 -0.00011 0.00058 -0.00860 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00754 -0.00006 -0.00021 0.01080 -0.00053 45 4YY -0.00807 0.00000 0.00022 -0.00941 0.00115 46 4ZZ -0.00808 0.00002 0.00033 -0.00670 0.00087 47 4XY -0.00007 -0.00004 0.00005 -0.00227 0.00283 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S -0.00002 -0.00001 -0.00027 0.03213 0.01956 51 2S -0.00062 0.00004 0.00279 -0.01682 0.00304 6 7 8 9 10 O O O O O Eigenvalues -- -0.62727 -0.55756 -0.47938 -0.40993 -0.40083 1 1 C 1S -0.13305 -0.01717 0.04771 0.03848 0.00000 2 2S 0.28819 0.04500 -0.10326 -0.10483 0.00000 3 2PX -0.20379 -0.01379 -0.10655 -0.31421 0.00000 4 2PY 0.05962 -0.23500 -0.33484 0.14865 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.37641 6 3S 0.20791 0.01307 -0.15029 -0.04693 0.00000 7 3PX -0.06895 0.01143 -0.00124 -0.04014 0.00000 8 3PY 0.04279 -0.04884 -0.09910 0.03223 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.19498 10 4XX -0.01071 -0.01597 0.01270 -0.00525 0.00000 11 4YY 0.00494 0.01076 -0.01150 0.02082 0.00000 12 4ZZ -0.01268 -0.00273 0.00179 0.00591 0.00000 13 4XY 0.00030 0.00702 0.01414 0.00283 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00783 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01247 16 2 N 1S 0.04466 0.00083 -0.01406 -0.00493 0.00000 17 2S -0.09793 -0.00038 0.03248 0.01198 0.00000 18 2PX 0.14938 0.43546 -0.00546 0.12394 0.00000 19 2PY 0.31001 -0.12501 0.34209 -0.05019 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.31104 21 3S -0.13511 0.00325 0.05415 0.01351 0.00000 22 3PX 0.07197 0.21347 0.00087 0.05122 0.00000 23 3PY 0.13931 -0.06913 0.18751 -0.00945 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.21325 25 4XX -0.00573 -0.01483 0.00936 -0.01515 0.00000 26 4YY -0.00215 0.00870 -0.01853 0.01218 0.00000 27 4ZZ 0.00365 0.00096 -0.00026 0.00027 0.00000 28 4XY 0.01359 0.00430 0.00390 -0.00285 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00763 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00772 31 3 H 1S -0.16487 0.13148 -0.19048 0.07234 0.00000 32 2S -0.05765 0.05437 -0.10626 0.07006 0.00000 33 4 H 1S -0.08329 -0.25353 0.06307 -0.09523 0.00000 34 2S -0.02829 -0.12386 0.03576 -0.07638 0.00000 35 5 O 1S 0.06129 0.02948 -0.05162 -0.08374 0.00000 36 2S -0.14201 -0.06230 0.10784 0.16896 0.00000 37 2PX -0.05075 -0.06021 0.12617 0.49511 0.00000 38 2PY 0.02534 -0.09506 -0.18562 -0.00928 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.35513 40 3S -0.15140 -0.10824 0.20889 0.37040 0.00000 41 3PX -0.03915 -0.02542 0.05408 0.26421 0.00000 42 3PY 0.01246 -0.04895 -0.09764 -0.00011 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.21004 44 4XX 0.00794 0.00878 -0.01002 -0.03727 0.00000 45 4YY -0.00052 -0.00001 -0.00711 -0.00062 0.00000 46 4ZZ -0.00127 0.00069 -0.00190 -0.00055 0.00000 47 4XY -0.00373 0.00728 0.01651 -0.00054 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02597 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00285 50 6 H 1S 0.16055 -0.08078 -0.19448 0.11664 0.00000 51 2S 0.05985 -0.05809 -0.13290 0.13043 0.00000 11 12 13 14 15 O O V V V Eigenvalues -- -0.27243 -0.25479 0.02974 0.07210 0.10848 1 1 C 1S 0.00000 0.01045 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0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00065 -0.00002 0.00036 0.00000 51 2S 0.00052 0.00662 0.00005 0.00570 0.00002 36 37 38 39 40 36 2S 0.50435 37 2PX 0.00000 0.59667 38 2PY 0.00000 0.00000 0.79669 39 2PZ 0.00000 0.00000 0.00000 0.59752 40 3S 0.43598 0.00000 0.00000 0.00000 0.74902 41 3PX 0.00000 0.15403 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.26875 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.19834 0.00000 44 4XX -0.00542 0.00000 0.00000 0.00000 -0.01972 45 4YY -0.00527 0.00000 0.00000 0.00000 -0.00769 46 4ZZ -0.00340 0.00000 0.00000 0.00000 -0.00452 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S -0.00006 -0.00012 -0.00028 0.00000 -0.00006 51 2S -0.00115 -0.00323 -0.00913 0.00000 0.00740 41 42 43 44 45 41 3PX 0.16167 42 3PY 0.00000 0.36310 43 3PZ 0.00000 0.00000 0.26391 44 4XX 0.00000 0.00000 0.00000 0.00361 45 4YY 0.00000 0.00000 0.00000 0.00002 0.00049 46 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00011 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S -0.00118 -0.00610 0.00000 -0.00004 0.00000 51 2S -0.00659 -0.03431 0.00000 -0.00084 -0.00015 46 47 48 49 50 46 4ZZ 0.00025 47 4XY 0.00000 0.00168 48 4XZ 0.00000 0.00000 0.00214 49 4YZ 0.00000 0.00000 0.00000 0.00005 50 6 H 1S 0.00000 0.00003 0.00000 0.00000 0.22144 51 2S -0.00010 -0.00033 0.00000 0.00000 0.12816 51 51 2S 0.22489 Gross orbital populations: 1 1 1 C 1S 1.99173 2 2S 0.72668 3 2PX 0.73941 4 2PY 0.72869 5 2PZ 0.50453 6 3S 0.34938 7 3PX 0.06218 8 3PY 0.17234 9 3PZ 0.29326 10 4XX 0.01699 11 4YY 0.00503 12 4ZZ -0.03050 13 4XY 0.04859 14 4XZ 0.02423 15 4YZ 0.00453 16 2 N 1S 1.99153 17 2S 0.77021 18 2PX 0.79867 19 2PY 0.80196 20 2PZ 0.97762 21 3S 0.79086 22 3PX 0.39423 23 3PY 0.38902 24 3PZ 0.76210 25 4XX 0.02048 26 4YY 0.01812 27 4ZZ -0.02466 28 4XY 0.00547 29 4XZ 0.00139 30 4YZ 0.00124 31 3 H 1S 0.49821 32 2S 0.15796 33 4 H 1S 0.50329 34 2S 0.16021 35 5 O 1S 1.99261 36 2S 0.90740 37 2PX 0.91510 38 2PY 1.10528 39 2PZ 0.85576 40 3S 1.01765 41 3PX 0.42873 42 3PY 0.66278 43 3PZ 0.56493 44 4XX 0.00153 45 4YY -0.01280 46 4ZZ -0.00870 47 4XY 0.00694 48 4XZ 0.01019 49 4YZ 0.00024 50 6 H 1S 0.53523 51 2S 0.36214 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.423038 0.255184 -0.003834 -0.005366 0.605215 0.362849 2 N 0.255184 7.084869 0.282469 0.288489 -0.086965 -0.125805 3 H -0.003834 0.282469 0.381025 -0.018631 0.007352 0.007794 4 H -0.005366 0.288489 -0.018631 0.389634 0.003284 0.006088 5 O 0.605215 -0.086965 0.007352 0.003284 7.974955 -0.056215 6 H 0.362849 -0.125805 0.007794 0.006088 -0.056215 0.702663 Mulliken charges: 1 1 C 0.362913 2 N -0.698241 3 H 0.343825 4 H 0.336503 5 O -0.447626 6 H 0.102626 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.465539 2 N -0.017913 5 O -0.447626 Electronic spatial extent (au): = 146.0634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7522 Y= -0.7697 Z= 0.0000 Tot= 3.8303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6870 YY= -14.6068 ZZ= -18.4043 XY= -0.0238 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7877 YY= 2.2926 ZZ= -1.5049 XY= -0.0238 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0244 YYY= -5.1041 ZZZ= 0.0000 XYY= -1.5959 XXY= -2.2784 XXZ= 0.0000 XZZ= 1.5480 YZZ= 0.2886 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.3603 YYYY= -40.1941 ZZZZ= -15.5472 XXXY= -13.2164 XXXZ= 0.0000 YYYX= -12.2070 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -25.6023 XXZZ= -21.1377 YYZZ= -11.3738 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.4049 N-N= 7.100543270739D+01 E-N=-5.399104775205D+02 KE= 1.683585536979D+02 Symmetry A' KE= 1.613350039149D+02 Symmetry A" KE= 7.023549783065D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.116897 29.029066 2 O -14.365748 21.954931 3 O -10.289545 15.883699 4 O -1.031573 2.544430 5 O -0.909359 2.093378 6 O -0.627267 1.642037 7 O -0.557555 1.391052 8 O -0.479379 1.582816 9 O -0.409928 2.285380 10 O -0.400834 1.529146 11 O -0.272431 1.982628 12 O -0.254791 2.260714 13 V 0.029738 2.015216 14 V 0.072099 1.177709 15 V 0.108481 1.038009 16 V 0.163313 1.282644 17 V 0.268828 1.431640 18 V 0.342601 2.227673 19 V 0.535363 1.978386 20 V 0.553339 1.887433 21 V 0.648880 1.952642 22 V 0.678544 2.358500 23 V 0.695953 3.186295 24 V 0.711076 2.713321 25 V 0.839595 2.392439 26 V 0.860430 2.744358 27 V 0.870341 3.023692 28 V 0.885592 3.171408 29 V 1.006518 3.511543 30 V 1.075079 2.995726 31 V 1.212672 2.466441 32 V 1.291339 2.726403 33 V 1.375398 2.587833 34 V 1.474618 2.645948 35 V 1.516108 2.547098 36 V 1.684720 2.880742 37 V 1.777371 2.890340 38 V 1.850828 2.909589 39 V 1.868710 3.402052 40 V 2.034067 3.304878 41 V 2.100092 3.923982 42 V 2.272131 3.753355 43 V 2.291214 3.531611 44 V 2.487250 4.203416 45 V 2.630726 3.866623 46 V 2.663396 4.485913 47 V 2.909443 4.707795 48 V 3.006547 4.926306 49 V 3.735659 9.918734 50 V 3.861493 10.464475 51 V 4.181435 10.070028 Total kinetic energy from orbitals= 1.683585536979D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/53947/Gau-23536.EIn" output file "/scratch/webmo-13362/53947/Gau-23536.EOu" message file "/scratch/webmo-13362/53947/Gau-23536.EMs" fchk file "/scratch/webmo-13362/53947/Gau-23536.EFC" mat. el file "/scratch/webmo-13362/53947/Gau-23536.EUF" Writing Wrt12E file "/scratch/webmo-13362/53947/Gau-23536.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 1326 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: CH3ON NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.28952 2 C 1 s Val( 2s) 0.87535 -0.12439 3 C 1 s Ryd( 3s) 0.00735 1.06884 4 C 1 s Ryd( 4s) 0.00023 3.58717 5 C 1 px Val( 2p) 0.78311 0.06227 6 C 1 px Ryd( 3p) 0.01598 0.62439 7 C 1 py Val( 2p) 1.01235 -0.03327 8 C 1 py Ryd( 3p) 0.00426 0.71132 9 C 1 pz Val( 2p) 0.78474 -0.11556 10 C 1 pz Ryd( 3p) 0.00154 0.53649 11 C 1 dxy Ryd( 3d) 0.00429 2.44775 12 C 1 dxz Ryd( 3d) 0.00282 2.11953 13 C 1 dyz Ryd( 3d) 0.00057 1.82065 14 C 1 dx2y2 Ryd( 3d) 0.00165 2.38316 15 C 1 dz2 Ryd( 3d) 0.00060 2.21634 16 N 2 s Cor( 1s) 2.00000 -14.36570 17 N 2 s Val( 2s) 1.35610 -0.48052 18 N 2 s Ryd( 3s) 0.00070 1.24120 19 N 2 s Ryd( 4s) 0.00003 3.72219 20 N 2 px Val( 2p) 1.37802 -0.22688 21 N 2 px Ryd( 3p) 0.00167 1.01618 22 N 2 py Val( 2p) 1.37987 -0.22770 23 N 2 py Ryd( 3p) 0.00164 0.93380 24 N 2 pz Val( 2p) 1.74469 -0.26484 25 N 2 pz Ryd( 3p) 0.00297 0.70400 26 N 2 dxy Ryd( 3d) 0.00114 2.29115 27 N 2 dxz Ryd( 3d) 0.00016 1.72685 28 N 2 dyz Ryd( 3d) 0.00022 1.74101 29 N 2 dx2y2 Ryd( 3d) 0.00119 2.28283 30 N 2 dz2 Ryd( 3d) 0.00152 2.10560 31 H 3 s Val( 1s) 0.58066 0.13796 32 H 3 s Ryd( 2s) 0.00304 0.56946 33 H 4 s Val( 1s) 0.58622 0.12888 34 H 4 s Ryd( 2s) 0.00158 0.54718 35 O 5 s Cor( 1s) 2.00000 -19.11674 36 O 5 s Val( 2s) 1.71045 -0.65271 37 O 5 s Ryd( 3s) 0.00115 1.72989 38 O 5 s Ryd( 4s) 0.00003 3.52074 39 O 5 px Val( 2p) 1.57498 -0.25279 40 O 5 px Ryd( 3p) 0.00044 1.21157 41 O 5 py Val( 2p) 1.84127 -0.23515 42 O 5 py Ryd( 3p) 0.00197 1.13242 43 O 5 pz Val( 2p) 1.45771 -0.22406 44 O 5 pz Ryd( 3p) 0.00065 1.00979 45 O 5 dxy Ryd( 3d) 0.00367 2.14845 46 O 5 dxz Ryd( 3d) 0.00383 2.02014 47 O 5 dyz Ryd( 3d) 0.00010 1.84295 48 O 5 dx2y2 Ryd( 3d) 0.00421 2.41337 49 O 5 dz2 Ryd( 3d) 0.00127 2.05634 50 H 6 s Val( 1s) 0.85806 0.02641 51 H 6 s Ryd( 2s) 0.00398 0.62727 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.50516 2.00000 3.45555 0.03929 5.49484 N 2 -0.86991 2.00000 5.85868 0.01123 7.86991 H 3 0.41630 0.00000 0.58066 0.00304 0.58370 H 4 0.41221 0.00000 0.58622 0.00158 0.58779 O 5 -0.60172 2.00000 6.58441 0.01731 8.60172 H 6 0.13796 0.00000 0.85806 0.00398 0.86204 ==================================================================== * Total * 0.00000 6.00000 17.92358 0.07642 24.00000 Natural Population --------------------------------------------------------- Core 6.00000 ( 99.9999% of 6) Valence 17.92358 ( 99.5755% of 18) Natural Minimal Basis 23.92358 ( 99.6816% of 24) Natural Rydberg Basis 0.07642 ( 0.3184% of 24) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.88)2p( 2.58)3s( 0.01)3p( 0.02)3d( 0.01) N 2 [core]2s( 1.36)2p( 4.50)3p( 0.01) H 3 1s( 0.58) H 4 1s( 0.59) O 5 [core]2s( 1.71)2p( 4.87)3d( 0.01) H 6 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 21.45216 2.54784 3 4 0 5 4 4 2 2 1.85 23.25854 0.74146 3 6 0 3 1 1 3 2 1.74 23.54296 0.45704 3 6 0 3 0 1 4 2 1.47 23.54296 0.45704 3 6 0 3 0 1 5 2 1.46 23.00592 0.99408 3 5 0 4 0 1 6 2 1.43 23.00592 0.99408 3 5 0 4 0 1 7 2 1.42 22.43898 1.56102 3 4 0 5 0 2 8 2 1.41 21.86249 2.13751 3 3 0 6 0 3 9 2 1.74 23.54296 0.45704 3 6 0 3 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 6.00000 (100.000% of 6) Valence Lewis 17.54297 ( 97.461% of 18) ================== ============================= Total Lewis 23.54296 ( 98.096% of 24) ----------------------------------------------------- Valence non-Lewis 0.41429 ( 1.726% of 24) Rydberg non-Lewis 0.04275 ( 0.178% of 24) ================== ============================= Total non-Lewis 0.45704 ( 1.904% of 24) ------------------------------------------------------- (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) N 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. (2.00000) CR ( 1) O 5 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 4. (1.74673) LP ( 1) N 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0320 0.0000 0.0063 0.0103 0.0000 0.0000 5. (1.98313) LP ( 1) O 5 s( 60.03%)p 0.67( 39.92%)d 0.00( 0.05%) 0.0000 0.7747 0.0121 -0.0006 0.6235 0.0007 -0.1022 -0.0003 0.0000 0.0000 0.0048 0.0000 0.0000 -0.0175 0.0118 6. (1.85126) LP ( 2) O 5 s( 0.01%)p 1.00( 99.80%)d 0.00( 0.19%) 0.0000 0.0060 -0.0058 -0.0014 0.1544 0.0021 0.9869 0.0103 0.0000 0.0000 -0.0427 0.0000 0.0000 -0.0111 0.0001 7. (1.99752) BD ( 1) C 1- N 2 ( 37.28%) 0.6106* C 1 s( 32.17%)p 2.10( 67.69%)d 0.00( 0.14%) 0.0000 0.5664 -0.0299 0.0061 -0.5248 -0.0311 -0.6319 -0.0352 0.0000 0.0000 0.0328 0.0000 0.0000 -0.0026 -0.0167 ( 62.72%) 0.7919* N 2 s( 39.05%)p 1.56( 60.86%)d 0.00( 0.09%) 0.0000 0.6249 -0.0033 0.0033 0.5336 0.0112 0.5687 0.0164 0.0000 0.0000 0.0223 0.0000 0.0000 -0.0010 -0.0194 8. (1.99869) BD ( 1) C 1- O 5 ( 30.69%) 0.5540* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0496 0.0000 0.0502 -0.0090 0.0000 0.0000 ( 69.31%) 0.8325* O 5 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0092 0.0000 -0.0518 0.0074 0.0000 0.0000 9. (1.99687) BD ( 2) C 1- O 5 ( 34.87%) 0.5905* C 1 s( 34.03%)p 1.93( 65.81%)d 0.00( 0.16%) 0.0000 0.5814 -0.0483 0.0022 0.7960 0.0674 -0.1413 -0.0017 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0333 -0.0155 ( 65.13%) 0.8071* O 5 s( 39.98%)p 1.49( 59.67%)d 0.01( 0.35%) 0.0000 0.6319 -0.0226 0.0012 -0.7637 0.0139 0.1155 -0.0037 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0507 -0.0275 10. (1.98463) BD ( 1) C 1- H 6 ( 58.78%) 0.7667* C 1 s( 33.99%)p 1.94( 65.90%)d 0.00( 0.11%) 0.0000 0.5811 0.0471 -0.0043 -0.2897 0.0306 0.7576 -0.0144 0.0000 0.0000 -0.0253 0.0000 0.0000 -0.0153 -0.0136 ( 41.22%) 0.6421* H 6 s(100.00%) 0.9999 0.0139 11. (1.99177) BD ( 1) N 2- H 3 ( 71.36%) 0.8447* N 2 s( 30.08%)p 2.32( 69.84%)d 0.00( 0.08%) 0.0000 0.5485 0.0006 -0.0015 0.2178 -0.0114 -0.8065 -0.0180 0.0000 0.0000 -0.0134 0.0000 0.0000 -0.0175 -0.0190 ( 28.64%) 0.5352* H 3 s(100.00%) 1.0000 -0.0083 12. (1.99236) BD ( 1) N 2- H 4 ( 70.94%) 0.8423* N 2 s( 30.74%)p 2.25( 69.17%)d 0.00( 0.09%) 0.0000 0.5544 -0.0022 -0.0019 -0.8163 -0.0183 0.1573 -0.0138 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0202 -0.0196 ( 29.06%) 0.5391* H 4 s(100.00%) 1.0000 -0.0049 ---------------- non-Lewis ---------------------------------------------------- 13. (0.06689) BD*( 1) C 1- N 2 ( 62.72%) 0.7919* C 1 s( 32.17%)p 2.10( 67.69%)d 0.00( 0.14%) 0.0000 0.5664 -0.0299 0.0061 -0.5248 -0.0311 -0.6319 -0.0352 0.0000 0.0000 0.0328 0.0000 0.0000 -0.0026 -0.0167 ( 37.28%) -0.6106* N 2 s( 39.05%)p 1.56( 60.86%)d 0.00( 0.09%) 0.0000 0.6249 -0.0033 0.0033 0.5336 0.0112 0.5687 0.0164 0.0000 0.0000 0.0223 0.0000 0.0000 -0.0010 -0.0194 14. (0.24881) BD*( 1) C 1- O 5 ( 69.31%) 0.8325* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0496 0.0000 0.0502 -0.0090 0.0000 0.0000 ( 30.69%) -0.5540* O 5 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0092 0.0000 -0.0518 0.0074 0.0000 0.0000 15. (0.00650) BD*( 2) C 1- O 5 ( 65.13%) 0.8071* C 1 s( 34.03%)p 1.93( 65.81%)d 0.00( 0.16%) 0.0000 0.5814 -0.0483 0.0022 0.7960 0.0674 -0.1413 -0.0017 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0333 -0.0155 ( 34.87%) -0.5905* O 5 s( 39.98%)p 1.49( 59.67%)d 0.01( 0.35%) 0.0000 0.6319 -0.0226 0.0012 -0.7637 0.0139 0.1155 -0.0037 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0507 -0.0275 16. (0.06766) BD*( 1) C 1- H 6 ( 41.22%) 0.6421* C 1 s( 33.99%)p 1.94( 65.90%)d 0.00( 0.11%) 0.0000 -0.5811 -0.0471 0.0043 0.2897 -0.0306 -0.7576 0.0144 0.0000 0.0000 0.0253 0.0000 0.0000 0.0153 0.0136 ( 58.78%) -0.7667* H 6 s(100.00%) -0.9999 -0.0139 17. (0.01420) BD*( 1) N 2- H 3 ( 28.64%) 0.5352* N 2 s( 30.08%)p 2.32( 69.84%)d 0.00( 0.08%) 0.0000 -0.5485 -0.0006 0.0015 -0.2178 0.0114 0.8065 0.0180 0.0000 0.0000 0.0134 0.0000 0.0000 0.0175 0.0190 ( 71.36%) -0.8447* H 3 s(100.00%) -1.0000 0.0083 18. (0.01023) BD*( 1) N 2- H 4 ( 29.06%) 0.5391* N 2 s( 30.74%)p 2.25( 69.17%)d 0.00( 0.09%) 0.0000 -0.5544 0.0022 0.0019 0.8163 0.0183 -0.1573 0.0138 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0202 0.0196 ( 70.94%) -0.8423* H 4 s(100.00%) -1.0000 0.0049 19. (0.01342) RY ( 1) C 1 s( 4.70%)p18.71( 87.98%)d 1.55( 7.31%) 0.0000 0.0394 0.1898 0.0973 0.0664 -0.9351 0.0315 -0.0081 0.0000 0.0000 0.2434 0.0000 0.0000 0.1150 -0.0252 20. (0.00757) RY ( 2) C 1 s( 31.03%)p 0.90( 27.84%)d 1.33( 41.12%) 0.0000 0.0259 0.5564 0.0078 0.0040 -0.0702 -0.0638 0.5190 0.0000 0.0000 -0.6296 0.0000 0.0000 -0.1215 -0.0071 21. (0.00378) RY ( 3) C 1 s( 0.00%)p 1.00( 5.94%)d15.84( 94.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0552 -0.2373 0.0000 0.9190 0.3099 0.0000 0.0000 22. (0.00240) RY ( 4) C 1 s( 24.35%)p 2.29( 55.82%)d 0.81( 19.83%) 0.0000 -0.0109 0.4925 -0.0279 0.0444 0.0273 -0.0328 -0.7446 0.0000 0.0000 -0.0946 0.0000 0.0000 -0.4350 -0.0131 23. (0.00021) RY ( 5) C 1 s( 55.04%)p 0.24( 13.14%)d 0.58( 31.82%) 0.0000 0.0074 0.4453 0.5934 0.0061 0.2893 -0.0148 0.2179 0.0000 0.0000 0.5508 0.0000 0.0000 -0.0106 0.1211 24. (0.00000) RY ( 6) C 1 s( 42.76%)p 0.23( 9.82%)d 1.11( 47.42%) 25. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 93.65%)d 0.07( 6.35%) 26. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 27. (0.00000) RY ( 9) C 1 s( 35.61%)p 0.05( 1.73%)d 1.76( 62.66%) 28. (0.00000) RY (10) C 1 s( 6.30%)p 0.68( 4.26%)d14.20( 89.44%) 29. (0.00160) RY ( 1) N 2 s( 18.01%)p 4.19( 75.43%)d 0.36( 6.56%) 0.0000 0.0041 0.4244 0.0003 -0.0023 0.6548 -0.0018 -0.5705 0.0000 0.0000 0.1770 0.0000 0.0000 0.1824 0.0320 30. (0.00131) RY ( 2) N 2 s( 0.00%)p 1.00( 90.49%)d 0.11( 9.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0272 0.9509 0.0000 0.2684 0.1518 0.0000 0.0000 31. (0.00071) RY ( 3) N 2 s( 57.09%)p 0.36( 20.39%)d 0.39( 22.53%) 0.0000 -0.0001 0.7553 -0.0199 -0.0025 -0.4475 0.0141 -0.0583 0.0000 0.0000 0.1168 0.0000 0.0000 -0.4565 0.0572 32. (0.00011) RY ( 4) N 2 s( 18.29%)p 4.17( 76.26%)d 0.30( 5.44%) 0.0000 0.0156 0.3568 0.2353 -0.0191 0.3816 -0.0260 0.7849 0.0000 0.0000 0.0811 0.0000 0.0000 0.1463 0.1627 33. (0.00000) RY ( 5) N 2 s( 24.72%)p 0.05( 1.32%)d 2.99( 73.96%) 34. (0.00000) RY ( 6) N 2 s( 73.80%)p 0.06( 4.42%)d 0.30( 21.78%) 35. (0.00000) RY ( 7) N 2 s( 0.00%)p 1.00( 7.38%)d12.55( 92.62%) 36. (0.00000) RY ( 8) N 2 s( 0.00%)p 1.00( 2.15%)d45.61( 97.85%) 37. (0.00000) RY ( 9) N 2 s( 4.63%)p 4.38( 20.27%)d16.21( 75.10%) 38. (0.00000) RY (10) N 2 s( 3.58%)p 0.57( 2.05%)d26.37( 94.37%) 39. (0.00308) RY ( 1) H 3 s(100.00%) 0.0083 1.0000 40. (0.00159) RY ( 1) H 4 s(100.00%) 0.0049 1.0000 41. (0.00186) RY ( 1) O 5 s( 2.36%)p41.10( 96.94%)d 0.30( 0.70%) 0.0000 0.0017 0.1381 0.0671 -0.0058 -0.1844 0.0122 -0.9671 0.0000 0.0000 0.0172 0.0000 0.0000 -0.0751 0.0322 42. (0.00068) RY ( 2) O 5 s( 0.00%)p 1.00( 96.46%)d 0.04( 3.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.9820 0.0000 0.1438 0.1214 0.0000 0.0000 43. (0.00025) RY ( 3) O 5 s( 39.08%)p 1.37( 53.50%)d 0.19( 7.42%) 0.0000 0.0157 0.6241 0.0322 -0.0388 -0.6877 0.0062 0.2460 0.0000 0.0000 0.0101 0.0000 0.0000 -0.2514 0.1046 44. (0.00004) RY ( 4) O 5 s( 53.07%)p 0.49( 25.79%)d 0.40( 21.14%) 45. (0.00000) RY ( 5) O 5 s( 14.04%)p 0.86( 12.05%)d 5.27( 73.92%) 46. (0.00000) RY ( 6) O 5 s( 42.94%)p 0.19( 8.19%)d 1.14( 48.87%) 47. (0.00000) RY ( 7) O 5 s( 0.00%)p 1.00( 2.36%)d41.28( 97.64%) 48. (0.00000) RY ( 8) O 5 s( 0.00%)p 1.00( 1.45%)d67.99( 98.55%) 49. (0.00000) RY ( 9) O 5 s( 44.35%)p 0.08( 3.46%)d 1.18( 52.19%) 50. (0.00000) RY (10) O 5 s( 4.15%)p 0.16( 0.68%)d22.94( 95.18%) 51. (0.00415) RY ( 1) H 6 s(100.00%) -0.0139 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 =============================================================================== 4. LP ( 1) N 2 -- -- 0.2 64.9 -- -- -- -- 5. LP ( 1) O 5 -- -- 90.0 350.6 -- -- -- -- 6. LP ( 2) O 5 -- -- 90.0 260.7 -- -- -- -- 7. BD ( 1) C 1- N 2 90.0 226.3 90.0 229.4 3.1 -- -- -- 8. BD ( 1) C 1- O 5 90.0 351.3 2.0 355.0 88.0 0.6 172.0 89.4 9. BD ( 2) C 1- O 5 90.0 351.3 90.0 349.4 1.9 -- -- -- 10. BD ( 1) C 1- H 6 90.0 114.4 90.0 111.8 2.6 -- -- -- 11. BD ( 1) N 2- H 3 90.0 287.2 90.0 285.7 1.5 -- -- -- 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 4. LP ( 1) N 2 14. BD*( 1) C 1- O 5 61.74 0.29 0.118 4. LP ( 1) N 2 21. RY ( 3) C 1 2.34 2.28 0.065 4. LP ( 1) N 2 25. RY ( 7) C 1 0.59 0.91 0.021 4. LP ( 1) N 2 30. RY ( 2) N 2 0.68 1.04 0.024 5. LP ( 1) O 5 13. BD*( 1) C 1- N 2 1.04 1.01 0.029 5. LP ( 1) O 5 16. BD*( 1) C 1- H 6 1.30 0.94 0.031 5. LP ( 1) O 5 19. RY ( 1) C 1 6.67 1.32 0.084 5. LP ( 1) O 5 20. RY ( 2) C 1 1.35 2.02 0.047 6. LP ( 2) O 5 13. BD*( 1) C 1- N 2 26.45 0.71 0.122 6. LP ( 2) O 5 16. BD*( 1) C 1- H 6 22.05 0.64 0.106 6. LP ( 2) O 5 19. RY ( 1) C 1 0.99 1.02 0.028 6. LP ( 2) O 5 20. RY ( 2) C 1 3.08 1.72 0.065 6. LP ( 2) O 5 23. RY ( 5) C 1 0.53 3.13 0.036 6. LP ( 2) O 5 45. RY ( 5) O 5 0.53 2.32 0.031 6. LP ( 2) O 5 51. RY ( 1) H 6 0.51 0.86 0.019 8. BD ( 1) C 1- O 5 14. BD*( 1) C 1- O 5 1.32 0.38 0.020 8. BD ( 1) C 1- O 5 30. RY ( 2) N 2 0.93 1.14 0.029 9. BD ( 2) C 1- O 5 18. BD*( 1) N 2- H 4 1.15 1.34 0.035 10. BD ( 1) C 1- H 6 17. BD*( 1) N 2- H 3 4.18 0.97 0.057 10. BD ( 1) C 1- H 6 29. RY ( 1) N 2 0.80 1.84 0.034 10. BD ( 1) C 1- H 6 41. RY ( 1) O 5 1.29 1.70 0.042 11. BD ( 1) N 2- H 3 15. BD*( 2) C 1- O 5 0.79 1.25 0.028 11. BD ( 1) N 2- H 3 16. BD*( 1) C 1- H 6 2.23 1.04 0.043 11. BD ( 1) N 2- H 3 19. RY ( 1) C 1 1.28 1.42 0.038 11. BD ( 1) N 2- H 3 22. RY ( 4) C 1 0.54 1.82 0.028 12. BD ( 1) N 2- H 4 15. BD*( 2) C 1- O 5 3.46 1.26 0.059 12. BD ( 1) N 2- H 4 22. RY ( 4) C 1 1.02 1.83 0.038 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH3NO) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.28952 2. CR ( 1) N 2 2.00000 -14.36570 3. CR ( 1) O 5 2.00000 -19.11674 4. LP ( 1) N 2 1.74673 -0.26632 14(v),21(v),30(g),25(v) 5. LP ( 1) O 5 1.98313 -0.53851 19(v),20(v),16(v),13(v) 6. LP ( 2) O 5 1.85126 -0.23637 13(v),16(v),20(v),19(v) 23(v),45(g),51(r) 7. BD ( 1) C 1- N 2 1.99752 -0.73755 8. BD ( 1) C 1- O 5 1.99869 -0.35861 14(g),30(v) 9. BD ( 2) C 1- O 5 1.99687 -0.88601 18(v) 10. BD ( 1) C 1- H 6 1.98463 -0.51961 17(v),41(v),29(v) 11. BD ( 1) N 2- H 3 1.99177 -0.63325 16(v),19(v),15(v),22(v) 12. BD ( 1) N 2- H 4 1.99236 -0.64316 15(v),22(v) ------ non-Lewis ---------------------------------- 13. BD*( 1) C 1- N 2 0.06689 0.47382 14. BD*( 1) C 1- O 5 0.24881 0.01883 15. BD*( 2) C 1- O 5 0.00650 0.62023 16. BD*( 1) C 1- H 6 0.06766 0.40301 17. BD*( 1) N 2- H 3 0.01420 0.45500 18. BD*( 1) N 2- H 4 0.01023 0.45084 19. RY ( 1) C 1 0.01342 0.78587 20. RY ( 2) C 1 0.00757 1.48075 21. RY ( 3) C 1 0.00378 2.00957 22. RY ( 4) C 1 0.00240 1.18500 23. RY ( 5) C 1 0.00021 2.89532 24. RY ( 6) C 1 0.00000 2.35191 25. RY ( 7) C 1 0.00000 0.64290 26. RY ( 8) C 1 0.00000 1.82401 27. RY ( 9) C 1 0.00000 1.95563 28. RY (10) C 1 0.00000 2.33125 29. RY ( 1) N 2 0.00160 1.32155 30. RY ( 2) N 2 0.00131 0.77747 31. RY ( 3) N 2 0.00071 1.51808 32. RY ( 4) N 2 0.00011 0.90635 33. RY ( 5) N 2 0.00000 2.48067 34. RY ( 6) N 2 0.00000 3.33966 35. RY ( 7) N 2 0.00000 1.67301 36. RY ( 8) N 2 0.00000 1.72285 37. RY ( 9) N 2 0.00000 1.82665 38. RY (10) N 2 0.00000 2.18749 39. RY ( 1) H 3 0.00308 0.56409 40. RY ( 1) H 4 0.00159 0.54404 41. RY ( 1) O 5 0.00186 1.17893 42. RY ( 2) O 5 0.00068 1.02161 43. RY ( 3) O 5 0.00025 1.52084 44. RY ( 4) O 5 0.00004 1.91987 45. RY ( 5) O 5 0.00000 2.07997 46. RY ( 6) O 5 0.00000 2.29311 47. RY ( 7) O 5 0.00000 2.02419 48. RY ( 8) O 5 0.00000 1.82742 49. RY ( 9) O 5 0.00000 3.09359 50. RY (10) O 5 0.00000 2.12142 51. RY ( 1) H 6 0.00415 0.62025 ------------------------------- Total Lewis 23.54296 ( 98.0957%) Valence non-Lewis 0.41429 ( 1.7262%) Rydberg non-Lewis 0.04275 ( 0.1781%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 1 5 2 END BOND S 1 2 D 1 5 S 1 6 S 2 3 S 2 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 966214 words of 99980070 available 5 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 7 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.83 kcal/mol for reference 2 Reference 1: rho*=0.45704, f(w)=0.93310 converged after 28 iterations Reference 2: rho*=0.74146, f(w)=0.95596 converged after 16 iterations Multi-ref( 2): D(W)=0.07628, F(W)=0.11931 converged after 229 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.66668 0.45704 0.05575 0.93310 0.94884 0.94884 2 0.33332 0.74146 0.10878 0.95596 0.96260 0.96260 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. C 0 1 0 0 2 1 2. N 1 1 1 1 0 0 3. H 0 1 0 0 0 0 4. H 0 1 0 0 0 0 5. O 2 0 0 0 2 0 6. H 1 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 62.96 2* 29.43 C 1- N 2, ( C 1- O 5), ( N 2), O 5 3 (2) 2.53 ( C 1- N 2), C 1- O 5, N 2, ( O 5) 4 (2) 2.52 C 1- O 5, ( C 1- H 6), ( O 5), H 6 5 1.18 C 1- N 2, ( C 1- H 6), ( N 2), H 6 6 0.49 C 1- N 2, ( C 1- H 6), ( N 2- H 3), H 3 7 0.24 C 1- N 2, C 1- N 2, ( C 1- O 5), ( C 1- H 6), ( N 2- H 3), ( N 2), H 3, O 5 8 0.24 C 1- N 2, ( C 1- O 5), ( N 2- H 4), O 5 9 0.21 C 1- N 2, ( C 1- O 5), ( N 2- H 4), H 4 10 0.12 C 1- N 2, C 1- N 2, ( C 1- O 5), ( C 1- O 5), ( N 2- H 4), ( N 2), O 5, O 5 11-12 0.07 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.0000 1.2988 0.0000 0.0000 1.7463 0.9550 c --- 0.8092 0.0000 0.0000 1.0725 0.7873 i --- 0.4896 0.0000 0.0000 0.6738 0.1676 2. N t 1.2988 0.7150 0.9920 0.9942 0.0000 0.0000 c 0.8092 --- 0.5683 0.5778 0.0000 0.0000 i 0.4896 --- 0.4237 0.4164 0.0000 0.0000 3. H t 0.0000 0.9920 0.0073 0.0000 0.0000 0.0000 c 0.0000 0.5683 --- 0.0000 0.0000 0.0000 i 0.0000 0.4237 --- 0.0000 0.0000 0.0000 4. H t 0.0000 0.9942 0.0000 0.0021 0.0000 0.0000 c 0.0000 0.5778 0.0000 --- 0.0000 0.0000 i 0.0000 0.4164 0.0000 --- 0.0000 0.0000 5. O t 1.7463 0.0000 0.0000 0.0000 2.2516 0.0000 c 1.0725 0.0000 0.0000 0.0000 --- 0.0000 i 0.6738 0.0000 0.0000 0.0000 --- 0.0000 6. H t 0.9550 0.0000 0.0000 0.0000 0.0000 0.0378 c 0.7873 0.0000 0.0000 0.0000 0.0000 --- i 0.1676 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 4.0000 2.6690 1.3310 2. N 3.2850 1.9553 1.3297 3. H 0.9920 0.5683 0.4237 4. H 0.9942 0.5778 0.4164 5. O 1.7463 1.0725 0.6738 6. H 0.9550 0.7873 0.1676 $NRTSTR STR ! Wgt = 62.96% LONE 2 1 5 2 END BOND S 1 2 D 1 5 S 1 6 S 2 3 S 2 4 END END STR ! Wgt = 29.43% LONE 5 3 END BOND D 1 2 S 1 5 S 1 6 S 2 3 S 2 4 END END $END Maximum scratch memory used by NBO was 1112831 words Maximum scratch memory used by G09NBO was 21614 words Read Unf file /scratch/webmo-13362/53947/Gau-23536.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CH3ON NAtoms= 6 NBasis= 51 NBsUse= 51 ICharg= 0 Multip= 1 NE= 24 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= 6 LenBuf= 4000 N= 6 0 0 0 0 Recovered energy= -169.888843008 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-31G(d)\C1H3N1O1\BESSELMAN\06-Jan-201 7\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\CH3ON\\0,1\C\N,1,1.362231208\H,2,1.011125964,1,119.1283221\H,2,1.00 8871868,1,121.845346,3,180.,0\O,1,1.215846948,2,124.9653075,3,0.,0\H,1 ,1.108909994,2,111.9278567,3,180.,0\\Version=EM64L-G09RevD.01\State=1- A'\HF=-169.888843\RMSD=9.165e-09\Dipole=-0.8583827,0.,1.2385755\Quadru pole=0.5245712,-1.1188889,0.5943177,0.,1.144654,0.\PG=CS [SG(C1H3N1O1) ]\\@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 17.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 6 14:42:10 2017.