Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359177/Gau-12035.inp" -scrdir="/scratch/webmo-13362/359177/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12036. 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-Apr-2019 ****************************************** --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; --------------- Methanol (CH4O) --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.42397 B2 0.97012 B3 1.08998 B4 1.09722 B5 1.09722 A1 107.38466 A2 106.28163 A3 112.3135 A4 112.3135 D1 180. D2 -61.49203 D3 61.49203 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 1.423970 3 1 0 0.925810 0.000000 1.713829 4 1 0 -1.046268 0.000000 -0.305586 5 1 0 0.484468 0.891983 -0.416585 6 1 0 0.484468 -0.891983 -0.416585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423970 0.000000 3 H 1.947905 0.970125 0.000000 4 H 1.089981 2.021396 2.822610 0.000000 5 H 1.097217 2.101900 2.351400 1.775136 0.000000 6 H 1.097217 2.101900 2.351400 1.775136 1.783966 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047138 0.664824 0.000000 2 8 0 -0.047138 -0.759146 0.000000 3 1 0 0.878672 -1.049005 0.000000 4 1 0 -1.093406 0.970410 0.000000 5 1 0 0.437330 1.081409 0.891983 6 1 0 0.437330 1.081409 -0.891983 --------------------------------------------------------------------- Rotational constants (GHZ): 127.2111086 24.7055773 23.8146046 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 **** 5 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 **** 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 28 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1849175179 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.35D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1134906. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -115.034127777 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0027 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 38 NBasis= 38 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 36 NOA= 7 NOB= 7 NVA= 29 NVB= 29 Fully in-core method, ICMem= 6665199. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1089889670D-01 E2= -0.3808519464D-01 alpha-beta T2 = 0.6903399734D-01 E2= -0.2358372472D+00 beta-beta T2 = 0.1089889670D-01 E2= -0.3808519464D-01 ANorm= 0.1044428930D+01 E2 = -0.3120076365D+00 EUMP2 = -0.11534613541356D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55987 -11.27230 -1.34798 -0.92182 -0.68368 Alpha occ. eigenvalues -- -0.61544 -0.58638 -0.49953 -0.44524 Alpha virt. eigenvalues -- 0.22268 0.27641 0.31926 0.32695 0.37959 Alpha virt. eigenvalues -- 0.76226 0.77704 0.78714 1.04783 1.12197 Alpha virt. eigenvalues -- 1.14519 1.17252 1.20530 1.25515 1.26658 Alpha virt. eigenvalues -- 1.40527 1.72357 1.77638 1.85860 2.03790 Alpha virt. eigenvalues -- 2.36717 2.44380 2.45523 2.67870 2.73344 Alpha virt. eigenvalues -- 2.78317 3.15197 4.11485 4.63685 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.55987 -11.27230 -1.34798 -0.92182 -0.68368 1 1 C 1S -0.00002 0.99577 -0.06904 -0.17751 -0.02008 2 2S 0.00025 0.02738 0.12628 0.34421 0.03373 3 2PX -0.00002 0.00006 0.00380 -0.01621 0.20582 4 2PY -0.00037 -0.00072 -0.09397 0.07097 0.19061 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00007 -0.01196 0.05064 0.33321 0.07936 7 3PX 0.00025 0.00007 0.00481 0.00495 0.09855 8 3PY 0.00015 -0.00047 -0.00115 0.03905 0.06013 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00007 -0.00177 -0.00485 0.01336 0.00047 11 4YY 0.00005 -0.00161 0.02439 -0.00394 -0.01972 12 4ZZ -0.00004 -0.00180 -0.00559 0.01153 0.02116 13 4XY -0.00002 0.00000 -0.00165 0.00278 -0.00248 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 0.99466 -0.00015 -0.20315 0.05972 0.03993 17 2S 0.02114 0.00014 0.45868 -0.13422 -0.09143 18 2PX 0.00108 0.00004 0.06602 -0.07987 0.38662 19 2PY 0.00075 0.00011 0.05279 0.17263 -0.18051 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00392 0.00125 0.43135 -0.18676 -0.15891 22 3PX -0.00050 -0.00014 0.03929 -0.04495 0.23762 23 3PY -0.00035 -0.00013 0.02999 0.08830 -0.10698 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00407 0.00000 0.02196 -0.01714 0.03766 26 4YY -0.00418 -0.00080 0.01603 0.01802 -0.01762 27 4ZZ -0.00383 0.00005 -0.00113 -0.00047 -0.00517 28 4XY 0.00005 0.00004 -0.00412 0.00894 0.00046 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 0.00039 0.00002 0.12057 -0.10027 0.21310 32 2S -0.00022 0.00032 -0.00229 -0.02514 0.10409 33 4 H 1S 0.00001 0.00008 0.02483 0.14258 -0.05726 34 2S 0.00001 0.00246 0.00639 0.04383 -0.03308 35 5 H 1S -0.00004 0.00006 0.02371 0.13574 0.10846 36 2S -0.00011 0.00243 0.00207 0.03713 0.06428 37 6 H 1S -0.00004 0.00006 0.02371 0.13574 0.10846 38 2S -0.00011 0.00243 0.00207 0.03713 0.06428 6 7 8 9 10 O O O O V Eigenvalues -- -0.61544 -0.58638 -0.49953 -0.44524 0.22268 1 1 C 1S 0.00000 -0.00117 -0.00846 0.00000 0.05297 2 2S 0.00000 0.00402 0.02138 0.00000 -0.02958 3 2PX 0.00000 0.26076 -0.30781 0.00000 -0.03131 4 2PY 0.00000 -0.27489 -0.11994 0.00000 -0.15917 5 2PZ 0.37943 0.00000 0.00000 -0.23840 0.00000 6 3S 0.00000 -0.04311 -0.00207 0.00000 -1.02023 7 3PX 0.00000 0.15119 -0.14467 0.00000 -0.03078 8 3PY 0.00000 -0.10198 -0.03427 0.00000 -0.59776 9 3PZ 0.17493 0.00000 0.00000 -0.10087 0.00000 10 4XX 0.00000 -0.03014 0.01802 0.00000 0.01491 11 4YY 0.00000 0.03038 0.00642 0.00000 -0.00144 12 4ZZ 0.00000 -0.00197 -0.02406 0.00000 0.00919 13 4XY 0.00000 0.00650 -0.02919 0.00000 0.00456 14 4XZ 0.02306 0.00000 0.00000 -0.01842 0.00000 15 4YZ 0.00872 0.00000 0.00000 -0.03747 0.00000 16 2 O 1S 0.00000 0.02566 0.04958 0.00000 0.07985 17 2S 0.00000 -0.06177 -0.10940 0.00000 -0.05862 18 2PX 0.00000 0.09574 0.35967 0.00000 -0.19429 19 2PY 0.00000 0.40404 0.20136 0.00000 0.01203 20 2PZ 0.33784 0.00000 0.00000 0.54777 0.00000 21 3S 0.00000 -0.09701 -0.23313 0.00000 -1.09673 22 3PX 0.00000 0.06533 0.27806 0.00000 -0.47024 23 3PY 0.00000 0.27995 0.16153 0.00000 0.02022 24 3PZ 0.22714 0.00000 0.00000 0.45516 0.00000 25 4XX 0.00000 -0.00747 0.02804 0.00000 0.02726 26 4YY 0.00000 0.01906 0.00650 0.00000 0.03955 27 4ZZ 0.00000 -0.00717 -0.00892 0.00000 0.05092 28 4XY 0.00000 0.02580 0.00694 0.00000 -0.00255 29 4XZ 0.01394 0.00000 0.00000 0.02086 0.00000 30 4YZ 0.01453 0.00000 0.00000 0.00911 0.00000 31 3 H 1S 0.00000 -0.04765 0.13898 0.00000 0.06304 32 2S 0.00000 -0.04483 0.10038 0.00000 1.24692 33 4 H 1S 0.00000 -0.20660 0.19898 0.00000 0.00522 34 2S 0.00000 -0.14304 0.18048 0.00000 0.44644 35 5 H 1S 0.18452 0.00714 -0.12310 -0.16599 -0.00122 36 2S 0.14286 0.00278 -0.12432 -0.18017 0.62299 37 6 H 1S -0.18452 0.00714 -0.12310 0.16599 -0.00122 38 2S -0.14286 0.00278 -0.12432 0.18017 0.62299 11 12 13 14 15 V V V V V Eigenvalues -- 0.27641 0.31926 0.32695 0.37959 0.76226 1 1 C 1S -0.13982 -0.01004 0.00000 0.06141 -0.01091 2 2S 0.11927 0.00110 0.00000 -0.04512 0.12627 3 2PX -0.01039 0.33895 0.00000 0.03281 -0.67360 4 2PY 0.05782 -0.02850 0.00000 0.20312 -0.30175 5 2PZ 0.00000 0.00000 -0.36999 0.00000 0.00000 6 3S 2.43338 0.10150 0.00000 -0.91429 -0.17215 7 3PX -0.04222 1.47815 0.00000 0.33234 1.51303 8 3PY 0.18122 -0.21957 0.00000 1.58113 0.39786 9 3PZ 0.00000 0.00000 -1.48915 0.00000 0.00000 10 4XX -0.00132 0.01566 0.00000 -0.01229 0.10367 11 4YY -0.01116 -0.00719 0.00000 0.01353 -0.04142 12 4ZZ -0.00702 -0.00853 0.00000 -0.02249 -0.07410 13 4XY 0.00375 -0.00243 0.00000 0.00438 -0.03734 14 4XZ 0.00000 0.00000 0.01122 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00105 0.00000 0.00000 16 2 O 1S 0.05776 0.00784 0.00000 -0.05094 -0.00518 17 2S -0.01835 -0.00851 0.00000 0.03983 0.05203 18 2PX -0.12657 -0.03591 0.00000 -0.13509 -0.04089 19 2PY -0.05836 -0.08340 0.00000 0.29792 -0.17908 20 2PZ 0.00000 0.00000 0.08175 0.00000 0.00000 21 3S -0.88541 -0.12226 0.00000 0.84314 0.18682 22 3PX -0.29069 -0.16289 0.00000 -0.36229 -0.15507 23 3PY -0.19464 -0.17249 0.00000 0.94008 0.05217 24 3PZ 0.00000 0.00000 0.25181 0.00000 0.00000 25 4XX 0.02629 0.00146 0.00000 -0.03178 -0.00418 26 4YY 0.04015 -0.00196 0.00000 0.00935 0.08238 27 4ZZ 0.03941 0.00026 0.00000 -0.02805 0.00035 28 4XY -0.00593 0.00956 0.00000 0.00771 -0.00004 29 4XZ 0.00000 0.00000 0.01253 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00623 0.00000 0.00000 31 3 H 1S 0.04811 -0.02238 0.00000 0.02708 -0.13113 32 2S 0.76151 -0.16016 0.00000 0.91593 -0.09032 33 4 H 1S 0.00090 0.06360 0.00000 -0.04429 0.46791 34 2S -1.12259 1.91595 0.00000 0.33562 0.27372 35 5 H 1S -0.00059 -0.02452 0.03009 -0.06040 -0.26149 36 2S -1.07665 -0.87209 1.65182 -0.32422 -0.12165 37 6 H 1S -0.00059 -0.02452 -0.03009 -0.06040 -0.26149 38 2S -1.07665 -0.87209 -1.65182 -0.32422 -0.12165 16 17 18 19 20 V V V V V Eigenvalues -- 0.77704 0.78714 1.04783 1.12197 1.14519 1 1 C 1S 0.00000 -0.03760 0.00202 0.00000 -0.05334 2 2S 0.00000 0.40624 0.07674 0.00000 -0.35394 3 2PX 0.00000 0.29208 -0.51716 0.00000 -0.51368 4 2PY 0.00000 -0.94312 -0.16909 0.00000 0.01655 5 2PZ -0.71853 0.00000 0.00000 -0.89044 0.00000 6 3S 0.00000 -0.39789 -0.31986 0.00000 1.23130 7 3PX 0.00000 -0.61463 0.98833 0.00000 0.94368 8 3PY 0.00000 1.18133 0.17659 0.00000 0.17659 9 3PZ 1.67268 0.00000 0.00000 1.37754 0.00000 10 4XX 0.00000 0.00525 -0.01729 0.00000 -0.12024 11 4YY 0.00000 -0.04614 -0.08575 0.00000 0.08245 12 4ZZ 0.00000 0.05611 0.07225 0.00000 -0.02395 13 4XY 0.00000 0.00031 0.14897 0.00000 0.03642 14 4XZ -0.10501 0.00000 0.00000 0.13497 0.00000 15 4YZ -0.04061 0.00000 0.00000 0.15614 0.00000 16 2 O 1S 0.00000 0.01916 0.02656 0.00000 -0.01567 17 2S 0.00000 -0.26064 -0.02333 0.00000 -0.65513 18 2PX 0.00000 -0.00716 -0.22239 0.00000 0.48875 19 2PY 0.00000 -0.22744 -0.17147 0.00000 0.25994 20 2PZ -0.19327 0.00000 0.00000 0.18892 0.00000 21 3S 0.00000 0.73529 0.01744 0.00000 1.14840 22 3PX 0.00000 0.11312 -0.29547 0.00000 -0.45036 23 3PY 0.00000 0.02128 0.38430 0.00000 -0.49836 24 3PZ -0.19535 0.00000 0.00000 -0.27486 0.00000 25 4XX 0.00000 -0.11942 0.13503 0.00000 -0.23999 26 4YY 0.00000 0.09756 0.02801 0.00000 -0.26025 27 4ZZ 0.00000 -0.11079 -0.07251 0.00000 -0.20014 28 4XY 0.00000 -0.01371 -0.13415 0.00000 -0.00704 29 4XZ -0.01783 0.00000 0.00000 -0.00988 0.00000 30 4YZ -0.00641 0.00000 0.00000 -0.10697 0.00000 31 3 H 1S 0.00000 -0.08210 0.88279 0.00000 -0.08274 32 2S 0.00000 0.24757 -0.49825 0.00000 -0.30843 33 4 H 1S 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0.00000 0.00000 0.00126 30 4YZ 0.00000 0.00000 0.00000 0.00079 0.00059 31 3 H 1S -0.00727 -0.00418 -0.00312 0.00000 0.00000 32 2S -0.00505 -0.00219 -0.00125 0.00000 0.00000 33 4 H 1S 0.00266 -0.00018 -0.00560 0.00000 0.00000 34 2S -0.00016 -0.00088 -0.00417 0.00000 0.00000 35 5 H 1S 0.00050 0.00079 0.00099 -0.00178 0.00234 36 2S -0.00237 0.00147 -0.00088 -0.00354 0.00087 37 6 H 1S 0.00050 0.00079 0.00099 0.00178 -0.00234 38 2S -0.00237 0.00147 -0.00088 0.00354 -0.00087 31 32 33 34 35 31 3 H 1S 0.18318 32 2S 0.08103 0.04712 33 4 H 1S 0.02799 0.03927 0.21300 34 2S 0.04245 0.03994 0.14753 0.11219 35 5 H 1S -0.01017 -0.00971 -0.02447 -0.04145 0.21511 36 2S -0.01437 -0.01370 -0.04730 -0.04663 0.16730 37 6 H 1S -0.01017 -0.00971 -0.02447 -0.04145 -0.03129 38 2S -0.01437 -0.01370 -0.04730 -0.04663 -0.05777 36 37 38 36 2S 0.14771 37 6 H 1S -0.05777 0.21511 38 2S -0.06377 0.16730 0.14771 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05661 2 2S -0.01902 0.27358 3 2PX 0.00000 0.00000 0.41076 4 2PY 0.00000 0.00000 0.00000 0.28029 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40160 6 3S -0.02804 0.20018 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11871 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05297 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10304 10 4XX -0.00062 0.00599 0.00000 0.00000 0.00000 11 4YY -0.00036 0.00181 0.00000 0.00000 0.00000 12 4ZZ -0.00058 0.00484 0.00000 0.00000 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 0.00000 16 2 O 1S 0.00000 -0.00004 0.00000 -0.00065 0.00000 17 2S -0.00002 0.00106 0.00000 0.01237 0.00000 18 2PX 0.00000 0.00000 -0.00039 0.00000 0.00000 19 2PY -0.00029 0.01568 0.00000 0.06062 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 21 3S 0.00079 -0.01080 0.00000 0.01602 0.00000 22 3PX 0.00000 0.00000 -0.00730 0.00000 0.00000 23 3PY -0.00369 0.03373 0.00000 0.07508 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00869 25 4XX 0.00000 -0.00019 0.00000 -0.00060 0.00000 26 4YY -0.00034 0.00449 0.00000 0.00723 0.00000 27 4ZZ 0.00000 -0.00010 0.00000 -0.00050 0.00000 28 4XY 0.00000 0.00000 0.00134 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 0.00099 31 3 H 1S 0.00000 -0.00032 -0.00031 -0.00114 0.00000 32 2S 0.00009 -0.00105 -0.00288 -0.00476 0.00000 33 4 H 1S -0.00178 0.02940 0.09156 0.00617 0.00000 34 2S -0.00119 0.01726 0.05120 0.00207 0.00000 35 5 H 1S -0.00170 0.02733 0.01932 0.01132 0.06499 36 2S -0.00083 0.01194 0.01211 0.00582 0.04196 37 6 H 1S -0.00170 0.02733 0.01932 0.01132 0.06499 38 2S -0.00083 0.01194 0.01211 0.00582 0.04196 6 7 8 9 10 6 3S 0.24380 7 3PX 0.00000 0.10710 8 3PY 0.00000 0.00000 0.03343 9 3PZ 0.00000 0.00000 0.00000 0.08155 10 4XX 0.00696 0.00000 0.00000 0.00000 0.00288 11 4YY -0.00371 0.00000 0.00000 0.00000 -0.00065 12 4ZZ 0.00680 0.00000 0.00000 0.00000 -0.00012 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 0.00084 0.00000 -0.00013 0.00000 0.00000 17 2S -0.01121 0.00000 0.00099 0.00000 -0.00019 18 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 19 2PY 0.00722 0.00000 0.01363 0.00000 -0.00046 20 2PZ 0.00000 0.00000 0.00000 0.00090 0.00000 21 3S -0.04375 0.00000 -0.00066 0.00000 -0.00193 22 3PX 0.00000 -0.00613 0.00000 0.00000 0.00000 23 3PY 0.00978 0.00000 0.01646 0.00000 -0.00308 24 3PZ 0.00000 0.00000 0.00000 -0.00544 0.00000 25 4XX -0.00062 0.00000 -0.00115 0.00000 0.00005 26 4YY 0.00301 0.00000 0.00214 0.00000 -0.00008 27 4ZZ -0.00014 0.00000 -0.00059 0.00000 0.00000 28 4XY 0.00000 0.00091 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 0.00050 0.00000 31 3 H 1S -0.00184 -0.00153 -0.00403 0.00000 0.00005 32 2S 0.00097 -0.00514 -0.00545 0.00000 0.00068 33 4 H 1S 0.03975 0.06411 0.00472 0.00000 0.00994 34 2S 0.02546 0.05677 0.00265 0.00000 0.00689 35 5 H 1S 0.04115 0.01379 0.00597 0.04100 -0.00025 36 2S 0.02481 0.01285 0.00412 0.04097 -0.00132 37 6 H 1S 0.04115 0.01379 0.00597 0.04100 -0.00025 38 2S 0.02481 0.01285 0.00412 0.04097 -0.00132 11 12 13 14 15 11 4YY 0.00393 12 4ZZ -0.00054 0.00240 13 4XY 0.00000 0.00000 0.00182 14 4XZ 0.00000 0.00000 0.00000 0.00174 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00296 16 2 O 1S -0.00019 0.00000 0.00000 0.00000 0.00000 17 2S 0.00430 -0.00015 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00183 0.00000 0.00000 19 2PY 0.00913 -0.00055 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00287 21 3S 0.00640 -0.00069 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00336 0.00000 0.00000 23 3PY 0.01070 -0.00396 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00597 25 4XX -0.00005 -0.00001 0.00000 0.00000 0.00000 26 4YY 0.00119 -0.00011 0.00000 0.00000 0.00000 27 4ZZ -0.00005 0.00001 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 -0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 31 3 H 1S -0.00008 0.00000 0.00026 0.00000 0.00000 32 2S -0.00086 -0.00008 0.00038 0.00000 0.00000 33 4 H 1S -0.00110 -0.00096 0.00210 0.00000 0.00000 34 2S -0.00183 -0.00302 0.00045 0.00000 0.00000 35 5 H 1S -0.00087 0.00450 0.00072 0.00305 0.00281 36 2S -0.00150 0.00383 0.00017 0.00067 0.00069 37 6 H 1S -0.00087 0.00450 0.00072 0.00305 0.00281 38 2S -0.00150 0.00383 0.00017 0.00067 0.00069 16 17 18 19 20 16 2 O 1S 2.07780 17 2S -0.04245 0.50598 18 2PX 0.00000 0.00000 0.59749 19 2PY 0.00000 0.00000 0.00000 0.53793 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.82837 21 3S -0.03857 0.41087 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.20494 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.18233 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.32705 25 4XX -0.00046 0.00683 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00500 0.00000 0.00000 0.00000 27 4ZZ -0.00030 0.00148 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 -0.00106 0.01779 0.07691 0.00681 0.00000 32 2S 0.00092 -0.01158 0.02087 0.00187 0.00000 33 4 H 1S 0.00000 -0.00007 -0.00012 -0.00007 0.00000 34 2S 0.00012 -0.00173 -0.00232 -0.00082 0.00000 35 5 H 1S 0.00000 -0.00002 -0.00002 -0.00011 -0.00009 36 2S -0.00004 0.00048 -0.00058 -0.00284 -0.00239 37 6 H 1S 0.00000 -0.00002 -0.00002 -0.00011 -0.00009 38 2S -0.00004 0.00048 -0.00058 -0.00284 -0.00239 21 22 23 24 25 21 3S 0.61994 22 3PX 0.00000 0.28323 23 3PY 0.00000 0.00000 0.24921 24 3PZ 0.00000 0.00000 0.00000 0.51752 25 4XX 0.00121 0.00000 0.00000 0.00000 0.00611 26 4YY 0.00415 0.00000 0.00000 0.00000 -0.00038 27 4ZZ 0.00445 0.00000 0.00000 0.00000 -0.00026 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 0.00764 0.10590 0.00658 0.00000 0.01707 32 2S -0.04324 0.04680 0.00282 0.00000 0.00687 33 4 H 1S -0.00314 -0.00317 -0.00143 0.00000 0.00006 34 2S -0.01238 -0.01048 -0.00182 0.00000 0.00091 35 5 H 1S -0.00033 -0.00067 -0.00327 -0.00317 -0.00001 36 2S 0.00482 -0.00285 -0.01195 -0.01257 -0.00026 37 6 H 1S -0.00033 -0.00067 -0.00327 -0.00317 -0.00001 38 2S 0.00482 -0.00285 -0.01195 -0.01257 -0.00026 26 27 28 29 30 26 4YY 0.00263 27 4ZZ -0.00008 0.00035 28 4XY 0.00000 0.00000 0.00162 29 4XZ 0.00000 0.00000 0.00000 0.00126 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 31 3 H 1S -0.00143 -0.00068 0.00059 0.00000 0.00000 32 2S -0.00203 -0.00087 0.00004 0.00000 0.00000 33 4 H 1S 0.00006 0.00000 0.00010 0.00000 0.00000 34 2S -0.00002 -0.00008 0.00022 0.00000 0.00000 35 5 H 1S 0.00001 0.00000 0.00001 -0.00001 0.00003 36 2S -0.00029 0.00013 -0.00002 -0.00004 0.00004 37 6 H 1S 0.00001 0.00000 0.00001 -0.00001 0.00003 38 2S -0.00029 0.00013 -0.00002 -0.00004 0.00004 31 32 33 34 35 31 3 H 1S 0.18318 32 2S 0.05334 0.04712 33 4 H 1S 0.00000 0.00063 0.21300 34 2S 0.00068 0.00403 0.09712 0.11219 35 5 H 1S -0.00001 -0.00048 -0.00046 -0.00623 0.21511 36 2S -0.00071 -0.00279 -0.00711 -0.01882 0.11013 37 6 H 1S -0.00001 -0.00048 -0.00046 -0.00623 -0.00057 38 2S -0.00071 -0.00279 -0.00711 -0.01882 -0.00856 36 37 38 36 2S 0.14771 37 6 H 1S -0.00856 0.21511 38 2S -0.02551 0.11013 0.14771 Gross orbital populations: 1 1 1 C 1S 1.99650 2 2S 0.63506 3 2PX 0.72555 4 2PY 0.53945 5 2PZ 0.71064 6 3S 0.58736 7 3PX 0.38819 8 3PY 0.13515 9 3PZ 0.34448 10 4XX 0.02318 11 4YY 0.02328 12 4ZZ 0.01992 13 4XY 0.01197 14 4XZ 0.00917 15 4YZ 0.01892 16 2 O 1S 1.99536 17 2S 0.90021 18 2PX 0.89812 19 2PY 0.82713 20 2PZ 1.15403 21 3S 0.92532 22 3PX 0.61009 23 3PY 0.54225 24 3PZ 0.80495 25 4XX 0.03485 26 4YY 0.02444 27 4ZZ 0.00292 28 4XY 0.00481 29 4XZ 0.00117 30 4YZ 0.00231 31 3 H 1S 0.46294 32 2S 0.10294 33 4 H 1S 0.53173 34 2S 0.29222 35 5 H 1S 0.53443 36 2S 0.32227 37 6 H 1S 0.53443 38 2S 0.32227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.799754 0.216699 -0.027047 0.400613 0.389409 0.389409 2 O 0.216699 8.360825 0.258594 -0.036181 -0.035995 -0.035995 3 H -0.027047 0.258594 0.336985 0.005330 -0.003994 -0.003994 4 H 0.400613 -0.036181 0.005330 0.519432 -0.032624 -0.032624 5 H 0.389409 -0.035995 -0.003994 -0.032624 0.583092 -0.043191 6 H 0.389409 -0.035995 -0.003994 -0.032624 -0.043191 0.583092 Mulliken charges: 1 1 C -0.168837 2 O -0.727946 3 H 0.434124 4 H 0.176053 5 H 0.143303 6 H 0.143303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.293822 2 O -0.293822 Electronic spatial extent (au): = 84.3030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5630 Y= 1.1638 Z= 0.0000 Tot= 1.9487 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5336 YY= -13.1691 ZZ= -13.6816 XY= -2.2239 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2612 YY= -0.3744 ZZ= -0.8868 XY= -2.2239 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4229 YYY= -3.4246 ZZZ= 0.0000 XYY= 2.4013 XXY= -2.3294 XXZ= 0.0000 XZZ= 0.6494 YZZ= -0.4465 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.2196 YYYY= -61.1125 ZZZZ= -19.0086 XXXY= -1.3014 XXXZ= 0.0000 YYYX= -1.3863 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.9227 XXZZ= -6.6008 YYZZ= -13.6864 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7846 N-N= 4.018491751790D+01 E-N=-3.513005582619D+02 KE= 1.147269700820D+02 Symmetry A' KE= 1.081450958439D+02 Symmetry A" KE= 6.581874238107D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.559875 29.146666 2 O -11.272297 16.006817 3 O -1.347979 2.500894 4 O -0.921825 1.502966 5 O -0.683678 1.583066 6 O -0.615443 1.274885 7 O -0.586385 1.620079 8 O -0.499530 1.712059 9 O -0.445240 2.016052 10 V 0.222683 0.939970 11 V 0.276414 1.051219 12 V 0.319259 0.828401 13 V 0.326953 0.848359 14 V 0.379590 1.422549 15 V 0.762259 1.761513 16 V 0.777042 1.677217 17 V 0.787145 2.560630 18 V 1.047830 2.459002 19 V 1.121968 2.728913 20 V 1.145189 2.731309 21 V 1.172521 2.537256 22 V 1.205298 2.840035 23 V 1.255154 3.465028 24 V 1.266581 2.631372 25 V 1.405271 3.617178 26 V 1.723574 2.621801 27 V 1.776379 2.644023 28 V 1.858596 2.664990 29 V 2.037902 2.804843 30 V 2.367167 3.705239 31 V 2.443803 3.599683 32 V 2.455228 3.427372 33 V 2.678697 3.636815 34 V 2.733445 3.663814 35 V 2.783166 3.748589 36 V 3.151971 4.543976 37 V 4.114851 10.288786 38 V 4.636853 10.096831 Total kinetic energy from orbitals= 1.147269700820D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Methanol (CH4O) Storage needed: 4568 in NPA, 5941 in NBO ( 33554192 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99950 -11.15771 2 C 1 S Val( 2S) 1.08902 -0.28781 3 C 1 S Ryd( 3S) 0.00185 1.24560 4 C 1 S Ryd( 4S) 0.00004 4.58128 5 C 1 px Val( 2p) 1.20863 -0.07157 6 C 1 px Ryd( 3p) 0.00082 0.78701 7 C 1 py Val( 2p) 0.73416 0.02749 8 C 1 py Ryd( 3p) 0.00326 0.76472 9 C 1 pz Val( 2p) 1.18383 -0.05843 10 C 1 pz Ryd( 3p) 0.00012 0.80622 11 C 1 dxy Ryd( 3d) 0.00153 2.25121 12 C 1 dxz Ryd( 3d) 0.00131 2.28201 13 C 1 dyz Ryd( 3d) 0.00248 2.28098 14 C 1 dx2y2 Ryd( 3d) 0.00293 2.51080 15 C 1 dz2 Ryd( 3d) 0.00172 2.39766 16 O 2 S Cor( 1S) 1.99985 -20.37421 17 O 2 S Val( 2S) 1.69275 -1.12390 18 O 2 S Ryd( 3S) 0.00065 1.78773 19 O 2 S Ryd( 4S) 0.00003 4.05405 20 O 2 px Val( 2p) 1.62725 -0.37477 21 O 2 px Ryd( 3p) 0.00148 1.35391 22 O 2 py Val( 2p) 1.48638 -0.34291 23 O 2 py Ryd( 3p) 0.00172 1.31609 24 O 2 pz Val( 2p) 1.97152 -0.47888 25 O 2 pz Ryd( 3p) 0.00215 1.25785 26 O 2 dxy Ryd( 3d) 0.00143 2.30607 27 O 2 dxz Ryd( 3d) 0.00125 2.06182 28 O 2 dyz Ryd( 3d) 0.00071 2.27495 29 O 2 dx2y2 Ryd( 3d) 0.00269 2.87916 30 O 2 dz2 Ryd( 3d) 0.00165 2.46284 31 H 3 S Val( 1S) 0.52164 0.30589 32 H 3 S Ryd( 2S) 0.00126 0.77471 33 H 4 S Val( 1S) 0.80041 0.16190 34 H 4 S Ryd( 2S) 0.00071 0.78662 35 H 5 S Val( 1S) 0.82558 0.13489 36 H 5 S Ryd( 2S) 0.00105 0.79120 37 H 6 S Val( 1S) 0.82558 0.13489 38 H 6 S Ryd( 2S) 0.00105 0.79120 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23122 1.99950 4.21565 0.01607 6.23122 O 2 -0.79151 1.99985 6.77790 0.01376 8.79151 H 3 0.47710 0.00000 0.52164 0.00126 0.52290 H 4 0.19888 0.00000 0.80041 0.00071 0.80112 H 5 0.17337 0.00000 0.82558 0.00105 0.82663 H 6 0.17337 0.00000 0.82558 0.00105 0.82663 ======================================================================= * Total * 0.00000 3.99935 13.96677 0.03388 18.00000 Natural Population -------------------------------------------------------- Core 3.99935 ( 99.9837% of 4) Valence 13.96677 ( 99.7627% of 14) Natural Minimal Basis 17.96612 ( 99.8118% of 18) Natural Rydberg Basis 0.03388 ( 0.1882% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.13)3d( 0.01) O 2 [core]2S( 1.69)2p( 5.09)3p( 0.01)3d( 0.01) H 3 1S( 0.52) H 4 1S( 0.80) H 5 1S( 0.83) H 6 1S( 0.83) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.94166 0.05834 2 5 0 2 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99935 ( 99.984% of 4) Valence Lewis 13.94232 ( 99.588% of 14) ================== ============================ Total Lewis 17.94166 ( 99.676% of 18) ----------------------------------------------------- Valence non-Lewis 0.04576 ( 0.254% of 18) Rydberg non-Lewis 0.01258 ( 0.070% of 18) ================== ============================ Total non-Lewis 0.05834 ( 0.324% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99933) BD ( 1) C 1 - O 2 ( 32.47%) 0.5698* C 1 s( 21.84%)p 3.56( 77.81%)d 0.02( 0.35%) 0.0001 0.4650 -0.0462 -0.0023 0.0417 -0.0115 -0.8794 -0.0530 0.0000 0.0000 -0.0049 0.0000 0.0000 -0.0510 -0.0299 ( 67.53%) 0.8218* O 2 s( 30.13%)p 2.31( 69.73%)d 0.00( 0.14%) 0.0000 0.5488 -0.0077 0.0021 0.0144 -0.0114 0.8348 -0.0026 0.0000 0.0000 0.0161 0.0000 0.0000 -0.0263 -0.0219 2. (1.99296) BD ( 1) C 1 - H 4 ( 60.12%) 0.7753* C 1 s( 25.82%)p 2.87( 74.03%)d 0.01( 0.15%) 0.0000 -0.5081 -0.0037 -0.0003 0.8295 -0.0124 -0.2282 0.0055 0.0000 0.0000 0.0173 0.0000 0.0000 -0.0302 0.0162 ( 39.88%) 0.6315* H 4 s(100.00%) -1.0000 -0.0016 3. (1.99796) BD ( 1) C 1 - H 5 ( 59.13%) 0.7690* C 1 s( 26.26%)p 2.80( 73.59%)d 0.01( 0.15%) 0.0001 0.5123 0.0107 0.0004 0.3924 -0.0081 0.2878 0.0048 0.7064 -0.0065 0.0113 0.0236 0.0213 0.0049 0.0188 ( 40.87%) 0.6393* H 5 s(100.00%) 1.0000 0.0027 4. (1.99796) BD ( 1) C 1 - H 6 ( 59.13%) 0.7690* C 1 s( 26.26%)p 2.80( 73.59%)d 0.01( 0.15%) 0.0001 0.5123 0.0107 0.0004 0.3924 -0.0081 0.2878 0.0048 -0.7064 0.0065 0.0113 -0.0236 -0.0213 0.0049 0.0188 ( 40.87%) 0.6393* H 6 s(100.00%) 1.0000 0.0027 5. (1.99207) BD ( 1) O 2 - H 3 ( 74.00%) 0.8602* O 2 s( 20.70%)p 3.82( 79.14%)d 0.01( 0.17%) -0.0001 0.4548 -0.0123 0.0001 0.8321 0.0086 -0.3128 -0.0327 0.0000 0.0000 -0.0040 0.0000 0.0000 0.0339 -0.0221 ( 26.00%) 0.5099* H 3 s(100.00%) 1.0000 -0.0029 6. (1.99950) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99985) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.98841) LP ( 1) O 2 s( 49.15%)p 1.03( 50.79%)d 0.00( 0.06%) 0.0000 0.7010 0.0098 -0.0012 -0.5521 0.0047 -0.4506 -0.0010 0.0000 0.0000 -0.0218 0.0000 0.0000 -0.0051 0.0112 9. (1.97362) LP ( 2) O 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0095 0.0000 0.0252 0.0185 0.0000 0.0000 10. (0.00203) RY*( 1) C 1 s( 11.36%)p 7.04( 80.03%)d 0.76( 8.61%) 0.0000 0.0245 0.3126 -0.1236 -0.0052 0.3609 -0.0705 0.8155 0.0000 0.0000 0.2308 0.0000 0.0000 0.1368 0.1189 11. (0.00168) RY*( 2) C 1 s( 0.00%)p 1.00( 1.54%)d63.99( 98.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0338 -0.1194 0.0000 0.0830 0.9888 0.0000 0.0000 12. (0.00114) RY*( 3) C 1 s( 2.61%)p 4.33( 11.30%)d32.95( 86.08%) 0.0000 -0.0050 0.1604 -0.0189 -0.0340 -0.3141 0.0125 -0.1142 0.0000 0.0000 0.8606 0.0000 0.0000 -0.3456 0.0292 13. (0.00003) RY*( 4) C 1 s( 18.03%)p 4.03( 72.73%)d 0.51( 9.24%) 14. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 15. (0.00000) RY*( 6) C 1 s( 72.26%)p 0.37( 26.63%)d 0.02( 1.11%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 17. (0.00000) RY*( 8) C 1 s( 95.22%)p 0.04( 3.77%)d 0.01( 1.00%) 18. (0.00000) RY*( 9) C 1 s( 0.05%)p99.99( 5.13%)d99.99( 94.82%) 19. (0.00000) RY*(10) C 1 s( 0.29%)p 4.07( 1.18%)d99.99( 98.53%) 20. (0.00201) RY*( 1) O 2 s( 0.00%)p 1.00( 98.21%)d 0.02( 1.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.9910 0.0000 0.0332 0.1295 0.0000 0.0000 21. (0.00138) RY*( 2) O 2 s( 5.15%)p16.30( 83.95%)d 2.12( 10.90%) 0.0000 0.0067 0.2234 0.0392 0.0080 0.8992 0.0050 0.1754 0.0000 0.0000 0.2865 0.0000 0.0000 -0.0982 0.1314 22. (0.00020) RY*( 3) O 2 s( 53.76%)p 0.80( 42.98%)d 0.06( 3.26%) 0.0000 -0.0091 0.6833 0.2657 -0.0057 -0.0996 0.0008 -0.6480 0.0000 0.0000 0.1311 0.0000 0.0000 -0.1082 -0.0606 23. (0.00001) RY*( 4) O 2 s( 38.73%)p 1.58( 61.13%)d 0.00( 0.15%) 24. (0.00000) RY*( 5) O 2 s( 99.12%)p 0.01( 0.88%)d 0.00( 0.00%) 25. (0.00000) RY*( 6) O 2 s( 2.30%)p 3.52( 8.10%)d38.95( 89.60%) 26. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 27. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 1.71%)d57.51( 98.29%) 28. (0.00001) RY*( 9) O 2 s( 0.89%)p 1.42( 1.27%)d99.99( 97.84%) 29. (0.00001) RY*(10) O 2 s( 0.08%)p25.82( 2.04%)d99.99( 97.88%) 30. (0.00126) RY*( 1) H 3 s(100.00%) 0.0029 1.0000 31. (0.00071) RY*( 1) H 4 s(100.00%) -0.0016 1.0000 32. (0.00105) RY*( 1) H 5 s(100.00%) -0.0027 1.0000 33. (0.00105) RY*( 1) H 6 s(100.00%) -0.0027 1.0000 34. (0.00086) BD*( 1) C 1 - O 2 ( 67.53%) 0.8218* C 1 s( 21.84%)p 3.56( 77.81%)d 0.02( 0.35%) 0.0001 0.4650 -0.0462 -0.0023 0.0417 -0.0115 -0.8794 -0.0530 0.0000 0.0000 -0.0049 0.0000 0.0000 -0.0510 -0.0299 ( 32.47%) -0.5698* O 2 s( 30.13%)p 2.31( 69.73%)d 0.00( 0.14%) 0.0000 0.5488 -0.0077 0.0021 0.0144 -0.0114 0.8348 -0.0026 0.0000 0.0000 0.0161 0.0000 0.0000 -0.0263 -0.0219 35. (0.00922) BD*( 1) C 1 - H 4 ( 39.88%) 0.6315* C 1 s( 25.82%)p 2.87( 74.03%)d 0.01( 0.15%) 0.0000 0.5081 0.0037 0.0003 -0.8295 0.0124 0.2282 -0.0055 0.0000 0.0000 -0.0173 0.0000 0.0000 0.0302 -0.0162 ( 60.12%) -0.7753* H 4 s(100.00%) 1.0000 0.0016 36. (0.01531) BD*( 1) C 1 - H 5 ( 40.87%) 0.6393* C 1 s( 26.26%)p 2.80( 73.59%)d 0.01( 0.15%) -0.0001 -0.5123 -0.0107 -0.0004 -0.3924 0.0081 -0.2878 -0.0048 -0.7064 0.0065 -0.0113 -0.0236 -0.0213 -0.0049 -0.0188 ( 59.13%) -0.7690* H 5 s(100.00%) -1.0000 -0.0027 37. (0.01531) BD*( 1) C 1 - H 6 ( 40.87%) 0.6393* C 1 s( 26.26%)p 2.80( 73.59%)d 0.01( 0.15%) -0.0001 -0.5123 -0.0107 -0.0004 -0.3924 0.0081 -0.2878 -0.0048 0.7064 -0.0065 -0.0113 0.0236 0.0213 -0.0049 -0.0188 ( 59.13%) -0.7690* H 6 s(100.00%) -1.0000 -0.0027 38. (0.00507) BD*( 1) O 2 - H 3 ( 26.00%) 0.5099* O 2 s( 20.70%)p 3.82( 79.14%)d 0.01( 0.17%) 0.0001 -0.4548 0.0123 -0.0001 -0.8321 -0.0086 0.3128 0.0327 0.0000 0.0000 0.0040 0.0000 0.0000 -0.0339 0.0221 ( 74.00%) -0.8602* H 3 s(100.00%) -1.0000 0.0029 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 2 90.0 270.0 90.0 271.9 1.9 -- -- -- 2. BD ( 1) C 1 - H 4 90.0 163.7 90.0 164.8 1.0 -- -- -- 3. BD ( 1) C 1 - H 5 35.6 40.7 34.6 37.3 2.2 -- -- -- 4. BD ( 1) C 1 - H 6 144.4 40.7 145.4 37.3 2.2 -- -- -- 5. BD ( 1) O 2 - H 3 90.0 342.6 90.0 337.7 5.0 -- -- -- 8. LP ( 1) O 2 -- -- 90.0 219.5 -- -- -- -- 9. LP ( 2) O 2 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 1) C 1 - H 4 / 21. RY*( 2) O 2 1.31 2.15 0.047 2. BD ( 1) C 1 - H 4 / 38. BD*( 1) O 2 - H 3 3.50 1.43 0.063 3. BD ( 1) C 1 - H 5 / 20. RY*( 1) O 2 1.10 1.96 0.041 4. BD ( 1) C 1 - H 6 / 20. RY*( 1) O 2 1.10 1.96 0.041 5. BD ( 1) O 2 - H 3 / 10. RY*( 1) C 1 1.04 1.89 0.040 5. BD ( 1) O 2 - H 3 / 12. RY*( 3) C 1 1.12 3.10 0.053 5. BD ( 1) O 2 - H 3 / 35. BD*( 1) C 1 - H 4 3.48 1.64 0.068 6. CR ( 1) C 1 / 34. BD*( 1) C 1 - O 2 1.19 11.72 0.105 7. CR ( 1) O 2 / 10. RY*( 1) C 1 1.82 21.35 0.176 8. LP ( 1) O 2 / 10. RY*( 1) C 1 2.32 1.81 0.058 8. LP ( 1) O 2 / 35. BD*( 1) C 1 - H 4 1.90 1.57 0.049 8. LP ( 1) O 2 / 36. BD*( 1) C 1 - H 5 1.60 1.54 0.044 8. LP ( 1) O 2 / 37. BD*( 1) C 1 - H 6 1.60 1.54 0.044 9. LP ( 2) O 2 / 11. RY*( 2) C 1 1.98 2.78 0.067 9. LP ( 2) O 2 / 36. BD*( 1) C 1 - H 5 7.78 1.19 0.086 9. LP ( 2) O 2 / 37. BD*( 1) C 1 - H 6 7.78 1.19 0.086 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH4O) 1. BD ( 1) C 1 - O 2 1.99933 -1.03804 2. BD ( 1) C 1 - H 4 1.99296 -0.69228 38(v),21(v) 3. BD ( 1) C 1 - H 5 1.99796 -0.69754 20(v) 4. BD ( 1) C 1 - H 6 1.99796 -0.69754 20(v) 5. BD ( 1) O 2 - H 3 1.99207 -0.91427 35(v),12(v),10(v) 6. CR ( 1) C 1 1.99950 -11.15751 34(g) 7. CR ( 1) O 2 1.99985 -20.37443 10(v) 8. LP ( 1) O 2 1.98841 -0.83856 10(v),35(v),36(v),37(v) 9. LP ( 2) O 2 1.97362 -0.48099 36(v),37(v),11(v) 10. RY*( 1) C 1 0.00203 0.97315 11. RY*( 2) C 1 0.00168 2.29970 12. RY*( 3) C 1 0.00114 2.18340 13. RY*( 4) C 1 0.00003 1.09292 14. RY*( 5) C 1 0.00000 0.82359 15. RY*( 6) C 1 0.00000 1.15761 16. RY*( 7) C 1 0.00000 2.23843 17. RY*( 8) C 1 0.00000 4.40876 18. RY*( 9) C 1 0.00000 2.32389 19. RY*( 10) C 1 0.00000 2.36167 20. RY*( 1) O 2 0.00201 1.26105 21. RY*( 2) O 2 0.00138 1.45879 22. RY*( 3) O 2 0.00020 1.77491 23. RY*( 4) O 2 0.00001 1.63343 24. RY*( 5) O 2 0.00000 3.86270 25. RY*( 6) O 2 0.00000 2.24586 26. RY*( 7) O 2 0.00000 2.06119 27. RY*( 8) O 2 0.00000 2.27448 28. RY*( 9) O 2 0.00001 2.78127 29. RY*( 10) O 2 0.00001 2.39833 30. RY*( 1) H 3 0.00126 0.77246 31. RY*( 1) H 4 0.00071 0.78554 32. RY*( 1) H 5 0.00105 0.78941 33. RY*( 1) H 6 0.00105 0.78941 34. BD*( 1) C 1 - O 2 0.00086 0.56232 35. BD*( 1) C 1 - H 4 0.00922 0.72962 36. BD*( 1) C 1 - H 5 0.01531 0.70618 37. BD*( 1) C 1 - H 6 0.01531 0.70618 38. BD*( 1) O 2 - H 3 0.00507 0.73544 ------------------------------- Total Lewis 17.94166 ( 99.6759%) Valence non-Lewis 0.04576 ( 0.2542%) Rydberg non-Lewis 0.01258 ( 0.0699%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-5\SP\RMP2-FC\6-31G(d)\C1H4O1\ZDANOVSKAIA\06-Apr-201 9\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ Methanol (CH4O)\\0,1\C\O,1,1.42397\H,2,0.970124938,1,107.3846557\H,1,1 .089981436,2,106.2816263,3,180.,0\H,1,1.097217379,2,112.3134959,3,-61. 4920261,0\H,1,1.097217379,2,112.3134959,3,61.4920261,0\\Version=EM64L- G09RevD.01\State=1-A'\HF=-115.0341278\MP2=-115.3461354\RMSD=4.734e-09\ PG=CS [SG(C1H2O1),X(H2)]\\@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:22:24 2019.