diff --git a/Gaussian/Gaussian09/1080.out b/Gaussian/Gaussian09/1080.out new file mode 100644 index 0000000..b088a8f --- /dev/null +++ b/Gaussian/Gaussian09/1080.out @@ -0,0 +1,22036 @@ + Entering Gaussian System, Link 0=g09 + Initial command: + //home/renato/Gaussian09/g09/l1.exe /home/renato/scratch/Gau-22253.inp -scrdir=/home/renato/scratch/ + Entering Link 1 = //home/renato/Gaussian09/g09/l1.exe PID= 22254. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, + 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 C.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, 2010. + + ****************************************** + Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 + 10-Aug-2018 + ****************************************** + %nproc=4 + Will use up to 4 processors via shared memory. + %mem=1750MB + %chk=AcO-_0 + ---------------------------------------------------------------------- + #p wB97XD/6-311++G** opt=(redundant,maxcycles=140) freq=noraman scrf=( + solvent=water,smd) pop=(full,nbo) scf=(tight,maxcycle=70) integral=(ac + c2e=12,grid=ultrafine) + ---------------------------------------------------------------------- + 1/6=140,14=-1,18=20,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=32201,71=1,72=1,74=-58,75=-5/1,2,3; + 4//1; + 5/5=2,7=70,32=2,38=5,53=1,87=12/2; + 6/7=3,28=1/1,7; + 7/87=12/1,2,3,16; + 1/6=140,14=-1,18=20,19=15/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=32205,71=1,72=1,74=-58,75=-5/1,2,3; + 4/5=5,16=3/1; + 5/5=2,7=70,32=2,38=5,53=1,87=12/2; + 7/87=12/1,2,3,16; + 1/6=140,14=-1,18=20,19=15/3(-5); + 2/9=110/2; + 6/7=3,19=2,28=1/1,7; + 99/9=1/99; + Leave Link 1 at Fri Aug 10 08:52:20 2018, MaxMem= 229376000 cpu: 0.3 + (Enter //home/renato/Gaussian09/g09/l101.exe) + ------------- + AcO-/AcO-.xyz + ------------- + Charge = -1 Multiplicity = 1 + Symbolic Z-Matrix: + C -0.17517 0.00436 -0.00234 + C 1.34613 0.03366 0.00086 + H 1.73424 1.06417 -0.00881 + H 1.72135 -0.51318 -0.8876 + H 1.72084 -0.497 0.90038 + O -0.80065 1.09815 -0.01498 + O -0.72463 -1.13381 0.01362 + + NAtoms= 7 NQM= 0 NQMF= 0 NMMI= 7 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 + IAtWgt= 12 12 1 1 1 16 16 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 + NucSpn= 0 0 1 1 1 0 0 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 + Leave Link 101 at Fri Aug 10 08:52:20 2018, MaxMem= 229376000 cpu: 0.4 + (Enter //home/renato/Gaussian09/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.5216 estimate D2E/DX2 ! + ! R2 R(1,6) 1.2601 estimate D2E/DX2 ! + ! R3 R(1,7) 1.264 estimate D2E/DX2 ! + ! R4 R(2,3) 1.1012 estimate D2E/DX2 ! + ! R5 R(2,4) 1.1087 estimate D2E/DX2 ! + ! R6 R(2,5) 1.1096 estimate D2E/DX2 ! + ! A1 A(2,1,6) 118.6591 estimate D2E/DX2 ! + ! A2 A(2,1,7) 116.8684 estimate D2E/DX2 ! + ! A3 A(6,1,7) 124.4718 estimate D2E/DX2 ! + ! A4 A(1,2,3) 111.7383 estimate D2E/DX2 ! + ! A5 A(1,2,4) 109.0986 estimate D2E/DX2 ! + ! A6 A(1,2,5) 109.2771 estimate D2E/DX2 ! + ! A7 A(3,2,4) 109.5881 estimate D2E/DX2 ! + ! A8 A(3,2,5) 109.6119 estimate D2E/DX2 ! + ! A9 A(4,2,5) 107.4261 estimate D2E/DX2 ! + ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! + ! D2 D(6,1,2,4) -121.3326 estimate D2E/DX2 ! + ! D3 D(6,1,2,5) 121.4838 estimate D2E/DX2 ! + ! D4 D(7,1,2,3) -179.7176 estimate D2E/DX2 ! + ! D5 D(7,1,2,4) 58.9499 estimate D2E/DX2 ! + ! D6 D(7,1,2,5) -58.2337 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 + Number of steps in this run= 100 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Fri Aug 10 08:52:21 2018, MaxMem= 229376000 cpu: 0.0 + (Enter //home/renato/Gaussian09/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.175170 0.004358 -0.002338 + 2 6 0 1.346131 0.033658 0.000855 + 3 1 0 1.734236 1.064174 -0.008811 + 4 1 0 1.721350 -0.513179 -0.887599 + 5 1 0 1.720844 -0.497003 0.900381 + 6 8 0 -0.800648 1.098155 -0.014980 + 7 8 0 -0.724626 -1.133810 0.013618 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.521586 0.000000 + 3 H 2.183823 1.101219 0.000000 + 4 H 2.155996 1.108679 1.805679 0.000000 + 5 H 2.158965 1.109575 1.806678 1.788053 0.000000 + 6 O 1.260069 2.396260 2.535119 3.117424 3.120951 + 7 O 1.263956 2.377221 3.298127 2.679584 2.678095 + 6 7 + 6 O 0.000000 + 7 O 2.233443 0.000000 + Stoichiometry C2H3O2(1-) + Framework group C1[X(C2H3O2)] + Deg. of freedom 15 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.175211 -0.002503 0.001571 + 2 6 0 1.345665 -0.048952 -0.000268 + 3 1 0 1.722101 -1.083828 -0.003377 + 4 1 0 1.725892 0.482183 0.895552 + 5 1 0 1.727495 0.488921 -0.892488 + 6 8 0 -0.813011 -1.089233 -0.000526 + 7 8 0 -0.711766 1.141914 -0.000412 + --------------------------------------------------------------------- + Rotational constants (GHZ): 11.7182551 9.9205128 5.5629001 + Leave Link 202 at Fri Aug 10 08:52:21 2018, MaxMem= 229376000 cpu: 0.0 + (Enter //home/renato/Gaussian09/g09/l301.exe) + Standard basis: 6-311++G(d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 109 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 109 basis functions, 171 primitive gaussians, 113 cartesian basis functions + 16 alpha electrons 16 beta electrons + nuclear repulsion energy 111.9391572635 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + R6Disp: Dispersion energy = -0.0012968239 Hartrees. + Nuclear repulsion after empirical dispersion term = 111.9378604395 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 7. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: Karplus/York (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.850 1.000 -0.175211 -0.002503 0.001571 + 2 C 2 1.850 1.000 1.345665 -0.048952 -0.000268 + 3 H 3 1.200 1.000 1.722101 -1.083828 -0.003377 + 4 H 4 1.200 1.000 1.725892 0.482183 0.895552 + 5 H 5 1.200 1.000 1.727495 0.488921 -0.892488 + 6 O 6 1.520 1.000 -0.813011 -1.089233 -0.000526 + 7 O 7 1.520 1.000 -0.711766 1.141914 -0.000412 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 7 + GePol: Total number of spheres = 7 + GePol: Number of exposed spheres = 7 (100.00%) + GePol: Number of points = 620 + GePol: Average weight of points = 0.13 + GePol: Minimum weight of points = 0.32D-06 + GePol: Maximum weight of points = 0.21991 + GePol: Number of points with low weight = 21 + GePol: Fraction of low-weight points (<1% of avg) = 3.39% + GePol: Cavity surface area = 80.958 Ang**2 + GePol: Cavity volume = 57.254 Ang**3 + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + PCM non-electrostatic energy = 0.0060803222 Hartrees. + Nuclear repulsion after PCM non-electrostatic terms = 111.9439407617 Hartrees. + Leave Link 301 at Fri Aug 10 08:52:21 2018, MaxMem= 229376000 cpu: 0.3 + (Enter //home/renato/Gaussian09/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 109 RedAO= T NBF= 109 + NBsUse= 109 1.00D-06 NBFU= 109 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + NRdTot= 594 NPtTot= 159230 NUsed= 163492 NTot= 163524 + NSgBfM= 113 113 113 113 113 NAtAll= 7 7. + Leave Link 302 at Fri Aug 10 08:52:21 2018, MaxMem= 229376000 cpu: 0.8 + (Enter //home/renato/Gaussian09/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 10 08:52:21 2018, MaxMem= 229376000 cpu: 0.2 + (Enter //home/renato/Gaussian09/g09/l401.exe) + Harris functional with IExCor= 4639 diagonalized for initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 + 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 + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -219.758203462549 + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (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) (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) (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. + Leave Link 401 at Fri Aug 10 08:52:22 2018, MaxMem= 229376000 cpu: 4.5 + (Enter //home/renato/Gaussian09/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 70 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 163416 words used for storage of precomputed grid. + IEnd= 209613 IEndB= 209613 NGot= 229376000 MDV= 229184310 + LenX= 229184310 LenY= 229171100 + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + E= -228.592665550026 + DIIS: error= 1.07D-01 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -228.592665550026 IErMin= 1 ErrMin= 1.07D-01 + ErrMax= 1.07D-01 EMaxC= 1.00D-01 BMatC= 4.43D-01 BMatP= 4.43D-01 + IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.404 Goal= None Shift= 0.000 + GapD= 0.404 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.67D-03 MaxDP=1.81D-01 OVMax= 5.84D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.83D-03 CP: 9.45D-01 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.614410411549 Delta-E= -0.021744861523 Rises=F Damp=T + DIIS: error= 5.05D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -228.614410411549 IErMin= 2 ErrMin= 5.05D-02 + ErrMax= 5.05D-02 EMaxC= 1.00D-01 BMatC= 9.66D-02 BMatP= 4.43D-01 + IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01 + Coeff-Com: -0.822D+00 0.182D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.407D+00 0.141D+01 + Gap= 0.389 Goal= None Shift= 0.000 + RMSDP=3.37D-03 MaxDP=1.04D-01 DE=-2.17D-02 OVMax= 2.51D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 6.00D-04 CP: 8.78D-01 2.14D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.634556939055 Delta-E= -0.020146527506 Rises=F Damp=F + DIIS: error= 4.05D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -228.634556939055 IErMin= 3 ErrMin= 4.05D-03 + ErrMax= 4.05D-03 EMaxC= 1.00D-01 BMatC= 1.38D-03 BMatP= 9.66D-02 + IDIUse=3 WtCom= 9.59D-01 WtEn= 4.05D-02 + Coeff-Com: -0.237D+00 0.514D+00 0.723D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.228D+00 0.493D+00 0.734D+00 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=4.86D-04 MaxDP=8.67D-03 DE=-2.01D-02 OVMax= 9.19D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.78D-04 CP: 8.70D-01 2.29D+00 9.46D-01 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635524888301 Delta-E= -0.000967949247 Rises=F Damp=F + DIIS: error= 1.73D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -228.635524888301 IErMin= 4 ErrMin= 1.73D-03 + ErrMax= 1.73D-03 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 1.38D-03 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.73D-02 + Coeff-Com: -0.922D-01 0.201D+00 0.347D+00 0.544D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.906D-01 0.197D+00 0.341D+00 0.552D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.00D-04 MaxDP=2.34D-03 DE=-9.68D-04 OVMax= 1.97D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.36D-05 CP: 8.69D-01 2.31D+00 9.83D-01 1.04D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635630408650 Delta-E= -0.000105520349 Rises=F Damp=F + DIIS: error= 2.61D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -228.635630408650 IErMin= 5 ErrMin= 2.61D-04 + ErrMax= 2.61D-04 EMaxC= 1.00D-01 BMatC= 5.99D-06 BMatP= 1.56D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 + Coeff-Com: 0.311D-01-0.679D-01-0.895D-01 0.680D-01 0.106D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.311D-01-0.677D-01-0.893D-01 0.678D-01 0.106D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.16D-04 MaxDP=1.99D-03 DE=-1.06D-04 OVMax= 1.56D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.34D-05 CP: 8.67D-01 2.34D+00 1.02D+00 1.27D+00 1.27D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635640464297 Delta-E= -0.000010055647 Rises=F Damp=F + DIIS: error= 7.26D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -228.635640464297 IErMin= 6 ErrMin= 7.26D-05 + ErrMax= 7.26D-05 EMaxC= 1.00D-01 BMatC= 4.75D-07 BMatP= 5.99D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D-01-0.274D-01-0.395D-01 0.160D-02 0.328D+00 0.725D+00 + Coeff: 0.126D-01-0.274D-01-0.395D-01 0.160D-02 0.328D+00 0.725D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.19D-05 MaxDP=1.72D-04 DE=-1.01D-05 OVMax= 3.00D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 4.68D-06 CP: 8.67D-01 2.34D+00 1.02D+00 1.29D+00 1.33D+00 + CP: 1.22D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635640890813 Delta-E= -0.000000426515 Rises=F Damp=F + DIIS: error= 5.01D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -228.635640890813 IErMin= 7 ErrMin= 5.01D-05 + ErrMax= 5.01D-05 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 4.75D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.728D-03 0.163D-02-0.168D-03-0.174D-01-0.805D-01 0.413D+00 + Coeff-Com: 0.684D+00 + Coeff: -0.728D-03 0.163D-02-0.168D-03-0.174D-01-0.805D-01 0.413D+00 + Coeff: 0.684D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=6.21D-06 MaxDP=9.78D-05 DE=-4.27D-07 OVMax= 1.72D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.80D-06 CP: 8.67D-01 2.34D+00 1.02D+00 1.30D+00 1.36D+00 + CP: 1.45D+00 1.01D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635641076365 Delta-E= -0.000000185552 Rises=F Damp=F + DIIS: error= 6.51D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -228.635641076365 IErMin= 8 ErrMin= 6.51D-06 + ErrMax= 6.51D-06 EMaxC= 1.00D-01 BMatC= 4.95D-09 BMatP= 2.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D-02 0.237D-02 0.269D-02-0.493D-02-0.424D-01 0.429D-01 + Coeff-Com: 0.161D+00 0.840D+00 + Coeff: -0.110D-02 0.237D-02 0.269D-02-0.493D-02-0.424D-01 0.429D-01 + Coeff: 0.161D+00 0.840D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=2.26D-06 MaxDP=4.39D-05 DE=-1.86D-07 OVMax= 4.40D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 5.19D-07 CP: 8.67D-01 2.34D+00 1.02D+00 1.30D+00 1.37D+00 + CP: 1.52D+00 1.13D+00 1.24D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635641083997 Delta-E= -0.000000007632 Rises=F Damp=F + DIIS: error= 2.83D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -228.635641083997 IErMin= 9 ErrMin= 2.83D-06 + ErrMax= 2.83D-06 EMaxC= 1.00D-01 BMatC= 5.27D-10 BMatP= 4.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.160D-03 0.341D-03 0.549D-03 0.106D-02 0.155D-02-0.418D-01 + Coeff-Com: -0.465D-01 0.201D+00 0.884D+00 + Coeff: -0.160D-03 0.341D-03 0.549D-03 0.106D-02 0.155D-02-0.418D-01 + Coeff: -0.465D-01 0.201D+00 0.884D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.24D-06 MaxDP=2.66D-05 DE=-7.63D-09 OVMax= 1.90D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.65D-07 CP: 8.67D-01 2.34D+00 1.02D+00 1.30D+00 1.37D+00 + CP: 1.55D+00 1.19D+00 1.43D+00 1.23D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635641084927 Delta-E= -0.000000000929 Rises=F Damp=F + DIIS: error= 4.38D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -228.635641084927 IErMin=10 ErrMin= 4.38D-07 + ErrMax= 4.38D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 5.27D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.594D-04-0.128D-03-0.161D-03 0.219D-03 0.211D-02-0.133D-02 + Coeff-Com: -0.707D-02-0.532D-01-0.345D-01 0.109D+01 + Coeff: 0.594D-04-0.128D-03-0.161D-03 0.219D-03 0.211D-02-0.133D-02 + Coeff: -0.707D-02-0.532D-01-0.345D-01 0.109D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=3.34D-07 MaxDP=6.94D-06 DE=-9.29D-10 OVMax= 5.81D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.86D-08 CP: 8.67D-01 2.34D+00 1.02D+00 1.30D+00 1.37D+00 + CP: 1.55D+00 1.20D+00 1.49D+00 1.36D+00 1.37D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635641084975 Delta-E= -0.000000000048 Rises=F Damp=F + DIIS: error= 7.39D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -228.635641084975 IErMin=11 ErrMin= 7.39D-08 + ErrMax= 7.39D-08 EMaxC= 1.00D-01 BMatC= 5.75D-13 BMatP= 1.17D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.109D-05-0.210D-05-0.121D-04-0.617D-04-0.252D-03 0.220D-02 + Coeff-Com: 0.289D-02-0.793D-02-0.319D-01-0.824D-01 0.112D+01 + Coeff: 0.109D-05-0.210D-05-0.121D-04-0.617D-04-0.252D-03 0.220D-02 + Coeff: 0.289D-02-0.793D-02-0.319D-01-0.824D-01 0.112D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=5.29D-08 MaxDP=9.96D-07 DE=-4.82D-11 OVMax= 1.44D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 7.74D-09 CP: 8.67D-01 2.34D+00 1.02D+00 1.30D+00 1.37D+00 + CP: 1.55D+00 1.20D+00 1.49D+00 1.39D+00 1.46D+00 + CP: 1.52D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635641084978 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.41D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -228.635641084978 IErMin=12 ErrMin= 1.41D-08 + ErrMax= 1.41D-08 EMaxC= 1.00D-01 BMatC= 2.78D-14 BMatP= 5.75D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.270D-05 0.579D-05 0.848D-05 0.157D-07-0.631D-04-0.261D-03 + Coeff-Com: -0.554D-04 0.332D-02 0.568D-02-0.390D-01-0.164D+00 0.119D+01 + Coeff: -0.270D-05 0.579D-05 0.848D-05 0.157D-07-0.631D-04-0.261D-03 + Coeff: -0.554D-04 0.332D-02 0.568D-02-0.390D-01-0.164D+00 0.119D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.10D-08 MaxDP=1.94D-07 DE=-3.24D-12 OVMax= 3.64D-07 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.52D-09 CP: 8.67D-01 2.34D+00 1.02D+00 1.30D+00 1.37D+00 + CP: 1.55D+00 1.20D+00 1.49D+00 1.39D+00 1.46D+00 + CP: 1.71D+00 1.50D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635641084977 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 2.64D-09 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=12 EnMin= -228.635641084978 IErMin=13 ErrMin= 2.64D-09 + ErrMax= 2.64D-09 EMaxC= 1.00D-01 BMatC= 1.13D-15 BMatP= 2.78D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.185D-06-0.400D-06 0.477D-07 0.222D-05 0.147D-04-0.740D-04 + Coeff-Com: -0.102D-03 0.170D-03 0.721D-03 0.661D-02-0.292D-01-0.104D+00 + Coeff-Com: 0.113D+01 + Coeff: 0.185D-06-0.400D-06 0.477D-07 0.222D-05 0.147D-04-0.740D-04 + Coeff: -0.102D-03 0.170D-03 0.721D-03 0.661D-02-0.292D-01-0.104D+00 + Coeff: 0.113D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=2.46D-09 MaxDP=2.85D-08 DE= 6.82D-13 OVMax= 4.83D-08 + + Error on total polarization charges = 0.05759 + SCF Done: E(RwB97XD) = -228.635641085 A.U. after 13 cycles + Convg = 0.2457D-08 -V/T = 2.0039 + KE= 2.277542264448D+02 PE=-7.695310754080D+02 EE= 2.011972671165D+02 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 3.82 + (included in total energy above) + Leave Link 502 at Fri Aug 10 08:52:59 2018, MaxMem= 229376000 cpu: 124.4 + (Enter //home/renato/Gaussian09/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.19566 -19.19337 -10.37870 -10.26710 -1.13696 + Alpha occ. eigenvalues -- -1.04309 -0.80822 -0.59542 -0.52309 -0.52173 + Alpha occ. eigenvalues -- -0.52125 -0.46281 -0.43929 -0.35006 -0.33917 + Alpha occ. eigenvalues -- -0.32923 + Alpha virt. eigenvalues -- 0.05518 0.08443 0.08864 0.09851 0.12185 + Alpha virt. eigenvalues -- 0.13250 0.14269 0.14378 0.16619 0.17118 + Alpha virt. eigenvalues -- 0.18548 0.19723 0.25682 0.26932 0.27191 + Alpha virt. eigenvalues -- 0.29893 0.30441 0.32000 0.33342 0.34943 + Alpha virt. eigenvalues -- 0.35445 0.37657 0.39077 0.41033 0.52740 + Alpha virt. eigenvalues -- 0.53369 0.53427 0.58372 0.64336 0.66139 + Alpha virt. eigenvalues -- 0.73689 0.74674 0.77788 0.79681 0.81993 + Alpha virt. eigenvalues -- 0.92176 0.95366 1.09949 1.15668 1.18589 + Alpha virt. eigenvalues -- 1.23499 1.24439 1.25510 1.28911 1.36850 + Alpha virt. eigenvalues -- 1.44651 1.53994 1.54542 1.60468 1.64540 + Alpha virt. eigenvalues -- 1.66189 1.68178 1.70916 1.83004 1.94580 + Alpha virt. eigenvalues -- 1.95817 1.96335 2.09809 2.20229 2.30433 + Alpha virt. eigenvalues -- 2.40888 2.54296 2.60621 2.62648 2.64572 + Alpha virt. eigenvalues -- 2.69186 2.78368 2.94049 2.94532 2.96006 + Alpha virt. eigenvalues -- 3.02348 3.02618 3.18469 3.32641 3.39488 + Alpha virt. eigenvalues -- 3.40286 3.44988 3.66906 3.75951 3.88017 + Alpha virt. eigenvalues -- 3.93128 4.16631 4.28858 5.13915 5.18438 + Alpha virt. eigenvalues -- 5.21493 5.30640 5.65965 5.97675 23.95011 + Alpha virt. eigenvalues -- 24.07067 50.06451 50.15937 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -19.19566 -19.19337 -10.37870 -10.26710 -1.13696 + 1 1 C 1S -0.00001 -0.00001 0.56371 -0.00060 -0.07557 + 2 2S 0.00005 0.00004 0.46318 -0.00051 -0.11651 + 3 2PX -0.00019 -0.00016 -0.00032 0.00050 -0.04593 + 4 2PY -0.00033 0.00033 0.00001 -0.00001 0.00018 + 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00018 + 6 3S 0.00031 0.00038 0.01593 0.00033 0.30929 + 7 3PX 0.00045 0.00036 -0.00063 -0.00112 -0.06449 + 8 3PY 0.00075 -0.00072 0.00001 0.00002 0.00056 + 9 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00022 + 10 4S 0.00195 0.00129 -0.00986 -0.00038 0.08945 + 11 4PX -0.00188 -0.00164 -0.00151 0.00294 0.01047 + 12 4PY -0.00430 0.00401 0.00038 0.00021 0.00102 + 13 4PZ 0.00000 0.00000 0.00001 0.00000 0.00001 + 14 5S -0.00585 -0.00783 -0.00450 0.00415 0.03530 + 15 5PX -0.00097 -0.00175 -0.00139 0.00119 0.00255 + 16 5PY 0.00166 -0.00143 0.00027 -0.00052 -0.00096 + 17 5PZ 0.00001 0.00001 0.00000 -0.00001 -0.00007 + 18 6D 0 0.00008 0.00008 -0.00140 0.00019 -0.01852 + 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00005 + 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 6D+2 0.00040 0.00052 -0.00072 -0.00071 -0.01860 + 22 6D-2 -0.00068 0.00057 0.00011 0.00003 0.00229 + 23 2 C 1S -0.00001 0.00000 0.00057 0.56355 -0.01193 + 24 2S 0.00003 0.00002 0.00046 0.46298 -0.01851 + 25 2PX -0.00009 -0.00009 -0.00047 -0.00015 -0.01190 + 26 2PY -0.00004 0.00005 -0.00001 0.00007 0.00040 + 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 28 3S -0.00011 -0.00016 0.00032 0.01748 0.04789 + 29 3PX 0.00049 0.00056 0.00123 0.00119 -0.02582 + 30 3PY 0.00012 -0.00018 0.00009 -0.00004 0.00137 + 31 3PZ 0.00000 0.00000 0.00000 0.00001 0.00002 + 32 4S 0.00051 0.00151 0.00225 -0.01019 0.00518 + 33 4PX -0.00029 -0.00041 -0.00081 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0.00266 + 108 6D+2 0.00342 + 109 6D-2 0.00377 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.970174 0.181504 -0.057498 -0.037795 -0.037998 0.341702 + 2 C 0.181504 5.463398 0.403318 0.395753 0.396212 -0.129749 + 3 H -0.057498 0.403318 0.529578 -0.028014 -0.028134 0.006801 + 4 H -0.037795 0.395753 -0.028014 0.520694 -0.039526 0.001671 + 5 H -0.037998 0.396212 -0.028134 -0.039526 0.520775 0.001563 + 6 O 0.341702 -0.129749 0.006801 0.001671 0.001563 8.580482 + 7 O 0.314017 -0.136173 0.014095 -0.003749 -0.003600 -0.150986 + 7 + 1 C 0.314017 + 2 C -0.136173 + 3 H 0.014095 + 4 H -0.003749 + 5 H -0.003600 + 6 O -0.150986 + 7 O 8.608069 + Mulliken atomic charges: + 1 + 1 C 0.325893 + 2 C -0.574264 + 3 H 0.159854 + 4 H 0.190966 + 5 H 0.190708 + 6 O -0.651483 + 7 O -0.641673 + Sum of Mulliken atomic charges = -1.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.325893 + 2 C -0.032737 + 6 O -0.651483 + 7 O -0.641673 + Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 + Electronic spatial extent (au): = 255.6115 + Charge= -1.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 6.0741 Y= -0.2206 Z= 0.0068 Tot= 6.0781 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -30.4831 YY= -36.2991 ZZ= -24.8519 + XY= -0.1515 XZ= -0.0051 YZ= -0.0016 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0616 YY= -5.7544 ZZ= 5.6928 + XY= -0.1515 XZ= -0.0051 YZ= -0.0016 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 6.4296 YYY= -1.7838 ZZZ= 0.0095 XYY= 8.8284 + XXY= 0.5600 XXZ= -0.0069 XZZ= 1.0630 YZZ= 0.7399 + YYZ= -0.0092 XYZ= -0.0025 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -185.1234 YYYY= -151.7019 ZZZZ= -32.1292 XXXY= -0.1434 + XXXZ= -0.0208 YYYX= -1.4091 YYYZ= -0.0016 ZZZX= 0.0148 + ZZZY= -0.0013 XXYY= -56.7539 XXZZ= -33.3510 YYZZ= -28.6123 + XXYZ= -0.0067 YYXZ= -0.0135 ZZXY= 1.5151 + N-N= 1.119439407617D+02 E-N=-7.695310752555D+02 KE= 2.277542264448D+02 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -19.195657 29.148535 + 2 O -19.193370 29.148698 + 3 O -10.378700 15.983073 + 4 O -10.267097 15.974727 + 5 O -1.136960 2.514629 + 6 O -1.043092 2.847208 + 7 O -0.808224 1.447131 + 8 O -0.595422 2.147979 + 9 O -0.523093 1.770930 + 10 O -0.521732 1.941071 + 11 O -0.521250 1.253417 + 12 O -0.462814 1.426917 + 13 O -0.439286 1.426535 + 14 O -0.350063 2.283107 + 15 O -0.339172 2.142024 + 16 O -0.329233 2.421132 + 17 V 0.055176 0.157813 + 18 V 0.084428 0.264263 + 19 V 0.088644 0.142039 + 20 V 0.098512 0.254677 + 21 V 0.121850 1.707908 + 22 V 0.132504 0.258092 + 23 V 0.142688 0.234348 + 24 V 0.143785 0.211345 + 25 V 0.166188 0.235291 + 26 V 0.171179 0.291474 + 27 V 0.185484 0.425093 + 28 V 0.197225 0.381398 + 29 V 0.256816 0.701966 + 30 V 0.269321 0.828555 + 31 V 0.271909 0.569966 + 32 V 0.298931 0.500501 + 33 V 0.304405 0.646713 + 34 V 0.319999 0.933050 + 35 V 0.333425 0.818233 + 36 V 0.349430 0.803780 + 37 V 0.354452 0.899275 + 38 V 0.376568 0.927319 + 39 V 0.390767 1.003822 + 40 V 0.410332 1.376936 + 41 V 0.527403 2.201329 + 42 V 0.533693 0.976049 + 43 V 0.534273 1.451651 + 44 V 0.583723 1.892008 + 45 V 0.643358 1.837064 + 46 V 0.661385 1.476879 + 47 V 0.736894 1.776101 + 48 V 0.746742 2.314023 + 49 V 0.777878 1.645853 + 50 V 0.796809 1.787002 + 51 V 0.819928 1.961163 + 52 V 0.921756 2.659586 + 53 V 0.953657 2.259662 + 54 V 1.099488 1.997114 + 55 V 1.156677 2.823409 + 56 V 1.185887 2.481882 + 57 V 1.234992 2.680101 + 58 V 1.244389 2.553469 + 59 V 1.255101 2.631339 + 60 V 1.289106 2.681883 + 61 V 1.368496 2.531971 + 62 V 1.446509 2.396277 + 63 V 1.539938 2.110662 + 64 V 1.545424 2.326427 + 65 V 1.604684 3.844920 + 66 V 1.645401 2.694953 + 67 V 1.661891 2.389820 + 68 V 1.681781 3.027010 + 69 V 1.709158 3.143257 + 70 V 1.830044 3.553187 + 71 V 1.945795 2.896196 + 72 V 1.958166 3.494809 + 73 V 1.963350 3.314587 + 74 V 2.098093 3.810099 + 75 V 2.202289 3.376859 + 76 V 2.304334 3.402446 + 77 V 2.408879 3.441258 + 78 V 2.542963 4.392896 + 79 V 2.606213 4.612311 + 80 V 2.626475 4.609608 + 81 V 2.645717 4.073783 + 82 V 2.691860 4.092641 + 83 V 2.783676 5.512880 + 84 V 2.940493 4.527373 + 85 V 2.945319 4.795966 + 86 V 2.960063 4.588251 + 87 V 3.023483 4.744890 + 88 V 3.026180 5.362799 + 89 V 3.184690 5.815037 + 90 V 3.326411 6.780346 + 91 V 3.394876 5.137152 + 92 V 3.402863 5.358337 + 93 V 3.449885 5.116931 + 94 V 3.669061 5.644890 + 95 V 3.759507 6.087570 + 96 V 3.880171 6.380313 + 97 V 3.931283 6.515237 + 98 V 4.166313 6.943849 + 99 V 4.288578 7.394059 + 100 V 5.139152 11.839753 + 101 V 5.184378 11.880055 + 102 V 5.214935 11.860914 + 103 V 5.306400 11.940762 + 104 V 5.659646 12.175380 + 105 V 5.976754 12.082307 + 106 V 23.950113 60.284338 + 107 V 24.070668 60.347202 + 108 V 50.064508 123.719720 + 109 V 50.159369 123.683227 + Total kinetic energy from orbitals= 2.277542264448D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Aug 10 08:52:59 2018, MaxMem= 229376000 cpu: 1.0 + (Enter //home/renato/Gaussian09/g09/l607.exe) + ******************************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 + + Analyzing the SCF density + + Job title: AcO-/AcO-.xyz + + Storage needed: 36199 in NPA, 47922 in NBO ( 229375685 available) + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ---------------------------------------------------------- + 1 C 1 S Cor( 1S) 1.99960 -10.26181 + 2 C 1 S Val( 2S) 0.77377 -0.08584 + 3 C 1 S Ryd( 3S) 0.00585 0.84501 + 4 C 1 S Ryd( 4S) 0.00016 1.93111 + 5 C 1 S Ryd( 5S) 0.00004 21.77464 + 6 C 1 px Val( 2p) 0.90759 -0.01638 + 7 C 1 px Ryd( 4p) 0.01215 1.22852 + 8 C 1 px Ryd( 3p) 0.00104 0.35941 + 9 C 1 px Ryd( 5p) 0.00016 2.45105 + 10 C 1 py Val( 2p) 0.74090 0.05443 + 11 C 1 py Ryd( 4p) 0.02153 1.06062 + 12 C 1 py Ryd( 3p) 0.00044 0.37042 + 13 C 1 py Ryd( 5p) 0.00008 2.81367 + 14 C 1 pz Val( 2p) 0.72590 -0.06517 + 15 C 1 pz Ryd( 4p) 0.00228 0.85647 + 16 C 1 pz Ryd( 3p) 0.00024 0.32798 + 17 C 1 pz Ryd( 5p) 0.00012 2.48981 + 18 C 1 dxy Ryd( 3d) 0.00376 2.63971 + 19 C 1 dxz Ryd( 3d) 0.00126 1.68104 + 20 C 1 dyz Ryd( 3d) 0.00529 1.72547 + 21 C 1 dx2y2 Ryd( 3d) 0.00489 2.62202 + 22 C 1 dz2 Ryd( 3d) 0.00046 2.05581 + + 23 C 2 S Cor( 1S) 1.99927 -10.13195 + 24 C 2 S Val( 2S) 1.13507 -0.27281 + 25 C 2 S Ryd( 4S) 0.00092 1.07752 + 26 C 2 S Ryd( 3S) 0.00002 0.76378 + 27 C 2 S Ryd( 5S) 0.00000 23.36088 + 28 C 2 px Val( 2p) 1.11951 -0.10320 + 29 C 2 px Ryd( 3p) 0.00145 0.60876 + 30 C 2 px Ryd( 4p) 0.00015 1.24637 + 31 C 2 px Ryd( 5p) 0.00004 2.28659 + 32 C 2 py Val( 2p) 1.22478 -0.10076 + 33 C 2 py Ryd( 3p) 0.00261 0.69610 + 34 C 2 py Ryd( 4p) 0.00009 1.23586 + 35 C 2 py Ryd( 5p) 0.00002 2.32669 + 36 C 2 pz Val( 2p) 1.22387 -0.10923 + 37 C 2 pz Ryd( 3p) 0.00043 0.61513 + 38 C 2 pz Ryd( 4p) 0.00007 1.26424 + 39 C 2 pz Ryd( 5p) 0.00002 2.22190 + 40 C 2 dxy Ryd( 3d) 0.00051 2.16142 + 41 C 2 dxz Ryd( 3d) 0.00030 1.98299 + 42 C 2 dyz Ryd( 3d) 0.00076 2.15932 + 43 C 2 dx2y2 Ryd( 3d) 0.00099 2.35086 + 44 C 2 dz2 Ryd( 3d) 0.00062 2.18635 + + 45 H 3 S Val( 1S) 0.78611 0.06949 + 46 H 3 S Ryd( 3S) 0.00075 0.73395 + 47 H 3 S Ryd( 2S) 0.00014 0.24985 + 48 H 3 S Ryd( 4S) 0.00012 2.19995 + 49 H 3 px Ryd( 2p) 0.00014 1.91256 + 50 H 3 py Ryd( 2p) 0.00032 2.65978 + 51 H 3 pz Ryd( 2p) 0.00007 1.81908 + + 52 H 4 S Val( 1S) 0.77220 0.06464 + 53 H 4 S Ryd( 2S) 0.00067 0.60381 + 54 H 4 S Ryd( 3S) 0.00015 1.20125 + 55 H 4 S Ryd( 4S) 0.00008 1.42587 + 56 H 4 px Ryd( 2p) 0.00021 1.91144 + 57 H 4 py Ryd( 2p) 0.00015 2.05466 + 58 H 4 pz Ryd( 2p) 0.00025 2.43373 + + 59 H 5 S Val( 1S) 0.77210 0.06422 + 60 H 5 S Ryd( 2S) 0.00067 0.60333 + 61 H 5 S Ryd( 3S) 0.00015 1.21059 + 62 H 5 S Ryd( 4S) 0.00008 1.41690 + 63 H 5 px Ryd( 2p) 0.00021 1.91094 + 64 H 5 py Ryd( 2p) 0.00015 2.05775 + 65 H 5 pz Ryd( 2p) 0.00025 2.42732 + + 66 O 6 S Cor( 1S) 1.99977 -18.95132 + 67 O 6 S Val( 2S) 1.72487 -0.94525 + 68 O 6 S Ryd( 3S) 0.00161 0.75263 + 69 O 6 S Ryd( 4S) 0.00019 1.55404 + 70 O 6 S Ryd( 5S) 0.00000 49.87797 + 71 O 6 px Val( 2p) 1.82694 -0.32961 + 72 O 6 px Ryd( 3p) 0.00359 0.62225 + 73 O 6 px Ryd( 4p) 0.00006 2.86198 + 74 O 6 px Ryd( 5p) 0.00002 3.43584 + 75 O 6 py Val( 2p) 1.66564 -0.33064 + 76 O 6 py Ryd( 3p) 0.00222 0.61577 + 77 O 6 py Ryd( 4p) 0.00008 2.79114 + 78 O 6 py Ryd( 5p) 0.00007 3.62262 + 79 O 6 pz Val( 2p) 1.63607 -0.30021 + 80 O 6 pz Ryd( 3p) 0.00123 0.55725 + 81 O 6 pz Ryd( 4p) 0.00004 2.72586 + 82 O 6 pz Ryd( 5p) 0.00001 3.37042 + 83 O 6 dxy Ryd( 3d) 0.00135 3.53348 + 84 O 6 dxz Ryd( 3d) 0.00038 3.01562 + 85 O 6 dyz Ryd( 3d) 0.00097 3.12577 + 86 O 6 dx2y2 Ryd( 3d) 0.00124 3.36649 + 87 O 6 dz2 Ryd( 3d) 0.00039 3.16715 + + 88 O 7 S Cor( 1S) 1.99978 -18.95109 + 89 O 7 S Val( 2S) 1.72709 -0.94450 + 90 O 7 S Ryd( 3S) 0.00146 0.73187 + 91 O 7 S Ryd( 4S) 0.00022 1.54914 + 92 O 7 S Ryd( 5S) 0.00000 49.90293 + 93 O 7 px Val( 2p) 1.85002 -0.32765 + 94 O 7 px Ryd( 3p) 0.00395 0.62200 + 95 O 7 px Ryd( 5p) 0.00005 4.05081 + 96 O 7 px Ryd( 4p) 0.00001 2.24057 + 97 O 7 py Val( 2p) 1.63808 -0.32854 + 98 O 7 py Ryd( 3p) 0.00213 0.62156 + 99 O 7 py Ryd( 5p) 0.00011 4.00600 + 100 O 7 py Ryd( 4p) 0.00006 2.40888 + 101 O 7 pz Val( 2p) 1.65102 -0.30061 + 102 O 7 pz Ryd( 3p) 0.00103 0.58027 + 103 O 7 pz Ryd( 5p) 0.00002 3.87063 + 104 O 7 pz Ryd( 4p) 0.00001 2.21067 + 105 O 7 dxy Ryd( 3d) 0.00125 3.47173 + 106 O 7 dxz Ryd( 3d) 0.00027 3.00034 + 107 O 7 dyz Ryd( 3d) 0.00103 3.14194 + 108 O 7 dx2y2 Ryd( 3d) 0.00129 3.41750 + 109 O 7 dz2 Ryd( 3d) 0.00039 3.17861 + + WARNING: Population inversion found on atom C 1 + Population inversion found on atom C 2 + Population inversion found on atom H 3 + Population inversion found on atom O 7 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + C 1 0.79249 1.99960 3.14816 0.05975 5.20751 + C 2 -0.71151 1.99927 4.70322 0.00901 6.71151 + H 3 0.21235 0.00000 0.78611 0.00154 0.78765 + H 4 0.22628 0.00000 0.77220 0.00151 0.77372 + H 5 0.22639 0.00000 0.77210 0.00151 0.77361 + O 6 -0.86675 1.99977 6.85351 0.01346 8.86675 + O 7 -0.87925 1.99978 6.86621 0.01327 8.87925 + ======================================================================= + * Total * -1.00000 7.99843 23.90152 0.10006 32.00000 + + Natural Population + -------------------------------------------------------- + Core 7.99843 ( 99.9803% of 8) + Valence 23.90152 ( 99.5897% of 24) + Natural Minimal Basis 31.89994 ( 99.6873% of 32) + Natural Rydberg Basis 0.10006 ( 0.3127% of 32) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + C 1 [core]2S( 0.77)2p( 2.37)3S( 0.01)3d( 0.02)4p( 0.04) + C 2 [core]2S( 1.14)2p( 3.57) + H 3 1S( 0.79) + H 4 1S( 0.77) + H 5 1S( 0.77) + O 6 [core]2S( 1.72)2p( 5.13)3p( 0.01) + O 7 [core]2S( 1.73)2p( 5.14)3p( 0.01) + + + 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 31.36824 0.63176 4 7 0 5 1 1 0.43 + 2(2) 1.90 31.35725 0.64275 4 7 0 5 1 1 0.44 + 3(3) 1.90 31.36824 0.63176 4 7 0 5 1 1 0.43 + 4(1) 1.80 31.36824 0.63176 4 7 0 5 1 1 0.43 + 5(2) 1.80 31.35725 0.64275 4 7 0 5 1 1 0.44 + 6(3) 1.80 31.36824 0.63176 4 7 0 5 1 1 0.43 + 7(1) 1.70 31.36824 0.63176 4 7 0 5 1 1 0.43 + 8(2) 1.70 31.35725 0.64275 4 7 0 5 1 1 0.44 + 9(3) 1.70 31.36824 0.63176 4 7 0 5 1 1 0.43 + 10(1) 1.60 31.01293 0.98707 4 6 0 6 0 1 0.44 + 11(2) 1.60 31.01293 0.98707 4 6 0 6 0 1 0.44 + 12(1) 1.50 31.01293 0.98707 4 6 0 6 0 1 0.44 + 13(2) 1.50 31.01293 0.98707 4 6 0 6 0 1 0.44 + 14(1) 1.90 31.36824 0.63176 4 7 0 5 1 1 0.43 + ----------------------------------------------------------------------------- + + Structure accepted: RESONANCE keyword permits strongly delocalized structure + + -------------------------------------------------------- + Core 7.99842 ( 99.980% of 8) + Valence Lewis 23.36982 ( 97.374% of 24) + ================== ============================ + Total Lewis 31.36824 ( 98.026% of 32) + ----------------------------------------------------- + Valence non-Lewis 0.55539 ( 1.736% of 32) + Rydberg non-Lewis 0.07637 ( 0.239% of 32) + ================== ============================ + Total non-Lewis 0.63176 ( 1.974% of 32) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + --------------------------------------------------------------------------------- + 1. (1.99336) BD ( 1) C 1 - C 2 + ( 47.73%) 0.6908* C 1 s( 35.83%)p 1.79( 64.12%)d 0.00( 0.05%) + 0.0001 0.5971 0.0423 0.0010 0.0023 + 0.7998 -0.0017 -0.0180 0.0023 -0.0347 + -0.0021 0.0001 0.0016 -0.0002 0.0000 + 0.0000 0.0000 -0.0022 -0.0001 0.0000 + 0.0222 -0.0013 + ( 52.27%) 0.7230* C 2 s( 27.31%)p 2.66( 72.63%)d 0.00( 0.06%) + 0.0002 0.5226 -0.0070 -0.0010 0.0007 + -0.8521 0.0115 0.0011 0.0034 0.0079 + -0.0039 -0.0008 -0.0008 0.0004 -0.0001 + 0.0000 -0.0001 -0.0017 -0.0001 0.0000 + 0.0221 -0.0098 + 2. (1.99767) BD ( 1) C 1 - O 6 + ( 34.40%) 0.5865* C 1 s( 32.23%)p 2.10( 67.59%)d 0.01( 0.19%) + 0.0001 0.5669 -0.0294 -0.0021 -0.0020 + -0.4511 -0.0408 0.0001 0.0045 -0.6848 + -0.0418 0.0073 0.0048 -0.0017 0.0000 + 0.0000 0.0000 0.0355 0.0001 0.0002 + -0.0186 -0.0166 + ( 65.60%) 0.8099* O 6 s( 39.09%)p 1.56( 60.79%)d 0.00( 0.12%) + 0.0000 0.6249 -0.0206 -0.0005 0.0002 + 0.3947 -0.0128 -0.0012 0.0006 0.6717 + -0.0279 -0.0016 0.0003 0.0008 -0.0001 + 0.0000 0.0000 0.0265 0.0000 0.0001 + -0.0153 -0.0153 + 3. (1.99274) BD ( 2) C 1 - O 6 + ( 21.90%) 0.4679* C 1 s( 0.00%)p 1.00( 99.39%)d 0.01( 0.61%) + 0.0000 0.0015 0.0002 0.0000 0.0000 + -0.0009 0.0001 -0.0001 0.0000 -0.0007 + 0.0001 -0.0001 0.0000 0.9954 -0.0508 + 0.0181 0.0105 0.0001 -0.0385 -0.0677 + 0.0000 -0.0002 + ( 78.10%) 0.8838* O 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) + 0.0000 -0.0001 0.0001 0.0000 0.0000 + -0.0007 0.0000 0.0000 0.0000 -0.0007 + 0.0000 0.0000 0.0000 0.9996 -0.0030 + -0.0021 -0.0013 0.0000 0.0151 0.0249 + 0.0000 0.0001 + 4. (1.99725) BD ( 1) C 1 - O 7 + ( 34.40%) 0.5865* C 1 s( 32.00%)p 2.12( 67.81%)d 0.01( 0.19%) + 0.0001 0.5650 -0.0273 -0.0014 -0.0018 + -0.3884 -0.0379 -0.0016 0.0043 0.7237 + 0.0439 -0.0081 -0.0051 -0.0007 -0.0001 + 0.0000 0.0000 -0.0314 0.0000 -0.0001 + -0.0246 -0.0177 + ( 65.60%) 0.8099* O 7 s( 38.80%)p 1.57( 61.09%)d 0.00( 0.11%) + 0.0000 0.6225 -0.0221 -0.0022 0.0002 + 0.3324 -0.0100 -0.0002 -0.0003 -0.7067 + 0.0292 0.0012 0.0003 0.0011 -0.0001 + 0.0000 0.0000 -0.0228 0.0000 -0.0001 + -0.0197 -0.0153 + 5. (1.99101) BD ( 1) C 2 - H 3 + ( 60.69%) 0.7790* C 2 s( 25.07%)p 2.99( 74.88%)d 0.00( 0.05%) + -0.0001 0.5006 0.0012 -0.0017 -0.0003 + 0.2992 -0.0092 -0.0018 0.0017 -0.8119 + -0.0048 -0.0002 -0.0013 -0.0027 0.0000 + 0.0000 0.0000 -0.0121 0.0000 0.0001 + -0.0162 -0.0118 + ( 39.31%) 0.6270* H 3 s( 99.97%)p 0.00( 0.03%) + 0.9998 0.0006 0.0001 0.0003 -0.0057 + 0.0176 0.0000 + 6. (1.97834) BD ( 1) C 2 - H 4 + ( 61.11%) 0.7817* C 2 s( 23.79%)p 3.20( 76.16%)d 0.00( 0.06%) + -0.0001 0.4877 0.0008 0.0012 -0.0002 + 0.3028 -0.0104 0.0003 -0.0001 0.4099 + 0.0050 0.0004 0.0003 0.7083 0.0049 + 0.0014 0.0005 0.0067 0.0084 0.0174 + -0.0033 0.0120 + ( 38.89%) 0.6236* H 4 s( 99.97%)p 0.00( 0.03%) + 0.9998 0.0002 0.0003 -0.0001 -0.0066 + -0.0084 -0.0150 + 7. (1.97844) BD ( 1) C 2 - H 5 + ( 61.12%) 0.7818* C 2 s( 23.83%)p 3.19( 76.11%)d 0.00( 0.06%) + -0.0001 0.4882 0.0008 0.0011 -0.0002 + 0.3025 -0.0103 0.0003 -0.0001 0.4147 + 0.0052 0.0005 0.0003 -0.7053 -0.0049 + -0.0014 -0.0004 0.0068 -0.0084 -0.0174 + -0.0034 0.0117 + ( 38.88%) 0.6236* H 5 s( 99.97%)p 0.00( 0.03%) + 0.9998 0.0002 0.0003 -0.0001 -0.0067 + -0.0086 0.0149 + 8. (1.99960) CR ( 1) C 1 s(100.00%) + 1.0000 -0.0001 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 9. (1.99927) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0001 0.0000 0.0000 0.0000 + 0.0003 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 10. (1.99977) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0003 0.0000 0.0000 0.0000 + -0.0001 0.0000 0.0000 0.0000 -0.0003 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 11. (1.99977) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0003 0.0000 0.0000 0.0000 + -0.0001 0.0000 0.0000 0.0000 0.0003 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 12. (1.97986) LP ( 1) O 6 s( 60.93%)p 0.64( 39.06%)d 0.00( 0.01%) + -0.0005 0.7805 0.0118 0.0000 -0.0001 + -0.3141 0.0034 -0.0024 -0.0011 -0.5402 + 0.0070 -0.0040 -0.0018 -0.0005 0.0000 + 0.0000 0.0000 -0.0080 0.0000 0.0000 + 0.0047 0.0063 + 13. (1.91548) LP ( 2) O 6 s( 0.01%)p99.99( 99.93%)d 4.46( 0.05%) + 0.0001 0.0023 0.0097 0.0045 0.0000 + -0.8625 -0.0146 0.0000 -0.0002 0.5051 + 0.0110 -0.0011 -0.0004 -0.0003 0.0000 + 0.0000 0.0000 -0.0103 0.0000 0.0000 + -0.0207 -0.0004 + 14. (1.98036) LP ( 1) O 7 s( 61.23%)p 0.63( 38.76%)d 0.00( 0.01%) + -0.0004 0.7824 0.0124 0.0008 -0.0001 + -0.2692 0.0026 -0.0025 0.0003 0.5613 + -0.0077 0.0048 -0.0005 -0.0005 0.0000 + 0.0000 0.0000 0.0068 0.0000 0.0000 + 0.0057 0.0060 + 15. (1.91302) LP ( 2) O 7 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) + 0.0001 -0.0036 0.0085 0.0032 0.0000 + -0.9030 -0.0165 0.0001 -0.0003 -0.4284 + -0.0107 0.0009 0.0004 -0.0006 0.0000 + 0.0000 0.0000 0.0139 -0.0001 0.0000 + -0.0185 -0.0004 + 16. (1.65231) LP ( 3) O 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) + 0.0000 0.0003 -0.0001 0.0000 0.0000 + 0.0010 0.0000 0.0000 0.0000 -0.0008 + 0.0000 0.0000 0.0000 -0.9996 -0.0021 + 0.0024 -0.0002 0.0000 -0.0125 0.0247 + 0.0000 -0.0001 + 17. (0.02099) RY*( 1) C 1 s( 0.05%)p99.99( 97.23%)d53.71( 2.72%) + 0.0000 0.0030 0.0217 0.0052 -0.0004 + -0.0036 0.0596 -0.0001 0.0030 -0.0671 + 0.9812 0.0362 0.0123 -0.0003 0.0000 + 0.0000 0.0000 -0.1642 -0.0003 -0.0022 + -0.0157 0.0003 + 18. (0.01622) RY*( 2) C 1 s( 18.86%)p 3.54( 66.81%)d 0.76( 14.33%) + 0.0000 0.0440 0.4295 0.0409 -0.0237 + -0.0662 0.8056 -0.0855 0.0615 0.0042 + -0.0594 0.0009 0.0097 -0.0002 0.0008 + -0.0002 0.0002 -0.0368 0.0002 0.0003 + 0.3712 0.0639 + 19. (0.00882) RY*( 3) C 1 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) + 0.0000 -0.0001 0.0001 0.0003 -0.0001 + 0.0000 0.0003 0.0000 -0.0002 0.0001 + -0.0018 -0.0017 -0.0005 -0.0713 0.0045 + 0.0019 -0.0186 0.0028 -0.1117 -0.9910 + 0.0000 0.0000 + 20. (0.00437) RY*( 4) C 1 s( 13.66%)p 1.65( 22.60%)d 4.67( 63.74%) + 0.0000 0.0073 0.3438 -0.1354 0.0004 + 0.0082 0.2431 0.4049 -0.0336 0.0008 + -0.0180 -0.0056 -0.0378 0.0000 0.0021 + 0.0006 -0.0004 0.0917 -0.0009 0.0005 + -0.7875 -0.0945 + 21. (0.00286) RY*( 5) C 1 s( 0.05%)p99.99( 14.81%)d99.99( 85.14%) + 0.0000 0.0009 -0.0020 0.0225 -0.0038 + 0.0015 0.0028 0.0241 0.0176 0.0392 + 0.1442 0.3525 0.0236 0.0001 -0.0001 + 0.0000 0.0001 0.9165 0.0006 0.0016 + 0.1059 0.0138 + 22. (0.00120) RY*( 6) C 1 s( 0.00%)p 1.00( 46.92%)d 1.13( 53.08%) + 0.0000 0.0001 0.0001 0.0003 -0.0003 + 0.0000 -0.0014 0.0016 0.0017 0.0000 + 0.0001 -0.0003 0.0004 0.0569 0.6674 + 0.0613 -0.1295 -0.0003 0.7241 -0.0801 + 0.0012 0.0009 + 23. (0.00024) RY*( 7) C 1 s( 64.27%)p 0.43( 27.72%)d 0.12( 8.00%) + 0.0000 -0.0162 0.7143 -0.3308 -0.1513 + -0.0331 -0.4460 -0.0760 -0.2665 0.0007 + 0.0156 0.0062 -0.0109 -0.0001 0.0039 + 0.0008 0.0006 -0.0101 -0.0038 0.0003 + 0.2226 -0.1742 + 24. (0.00013) RY*( 8) C 1 s( 38.06%)p 1.17( 44.57%)d 0.46( 17.37%) + 0.0000 -0.0079 0.3864 0.4656 0.1203 + -0.0175 -0.2372 -0.2741 0.4842 -0.0018 + -0.0120 0.1552 -0.2351 -0.0001 -0.0041 + -0.0005 0.0000 -0.0472 0.0026 -0.0005 + -0.1858 0.3700 + 25. (0.00005) RY*( 9) C 1 s( 5.57%)p15.41( 85.88%)d 1.53( 8.55%) + 26. (0.00001) RY*(10) C 1 s( 16.27%)p 4.29( 69.85%)d 0.85( 13.87%) + 27. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) + 28. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.05%)d 0.01( 0.95%) + 29. (0.00000) RY*(13) C 1 s( 14.80%)p 5.08( 75.14%)d 0.68( 10.06%) + 30. (0.00000) RY*(14) C 1 s( 93.25%)p 0.04( 3.82%)d 0.03( 2.93%) + 31. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 54.28%)d 0.84( 45.71%) + 32. (0.00001) RY*(16) C 1 s( 2.80%)p32.72( 91.67%)d 1.97( 5.53%) + 33. (0.00000) RY*(17) C 1 s( 32.27%)p 0.01( 0.40%)d 2.09( 67.33%) + 34. (0.00253) RY*( 1) C 2 s( 0.16%)p99.99( 99.39%)d 2.82( 0.45%) + 0.0000 -0.0005 0.0348 0.0196 0.0028 + -0.0062 0.0033 -0.0599 0.0127 -0.0076 + 0.9906 -0.0897 -0.0268 0.0001 -0.0001 + 0.0000 0.0001 0.0416 0.0001 0.0006 + -0.0500 -0.0173 + 35. (0.00186) RY*( 2) C 2 s( 46.27%)p 1.16( 53.49%)d 0.00( 0.23%) + 0.0000 -0.0048 0.6801 0.0109 0.0020 + -0.0182 -0.7252 -0.0863 0.0148 -0.0013 + -0.0236 0.0221 -0.0010 0.0000 -0.0020 + 0.0000 -0.0001 0.0048 -0.0014 0.0002 + 0.0241 0.0413 + 36. (0.00050) RY*( 3) C 2 s( 0.00%)p 1.00( 79.89%)d 0.25( 20.11%) + 0.0000 -0.0001 -0.0015 0.0019 0.0001 + 0.0002 0.0013 0.0045 0.0000 -0.0001 + 0.0000 -0.0024 0.0026 0.0087 -0.8454 + -0.2438 -0.1570 0.0021 -0.4326 0.1181 + 0.0030 -0.0016 + 37. (0.00030) RY*( 4) C 2 s( 0.01%)p 1.00( 22.89%)d 3.37( 77.11%) + 0.0000 0.0006 0.0084 0.0039 0.0004 + -0.0012 0.0291 0.0067 -0.0093 -0.0143 + 0.0059 0.4729 -0.0635 0.0000 0.0000 + 0.0011 -0.0001 0.8775 0.0010 0.0003 + 0.0279 0.0177 + 38. (0.00019) RY*( 5) C 2 s( 4.91%)p13.67( 67.08%)d 5.71( 28.01%) + 0.0000 -0.0007 -0.0056 0.2207 0.0184 + 0.0125 -0.0841 0.7879 -0.0535 -0.0082 + 0.0565 -0.1029 -0.1616 0.0000 0.0062 + -0.0017 0.0009 0.0217 -0.0002 -0.0047 + 0.5288 -0.0004 + 39. (0.00014) RY*( 6) C 2 s( 39.44%)p 1.24( 48.73%)d 0.30( 11.83%) + 0.0000 0.0071 0.5955 -0.1983 0.0199 + 0.0152 0.5729 -0.1399 -0.3706 -0.0011 + -0.0060 -0.0016 -0.0431 0.0000 -0.0005 + 0.0015 0.0009 -0.0388 -0.0010 -0.0003 + 0.3388 -0.0448 + 40. (0.00014) RY*( 7) C 2 s( 0.00%)p 1.00( 45.38%)d 1.20( 54.62%) + 0.0000 0.0000 0.0003 0.0032 0.0004 + 0.0000 0.0010 -0.0055 -0.0001 0.0000 + 0.0001 0.0051 -0.0046 0.0159 0.3541 + -0.5109 0.2590 -0.0015 -0.6112 -0.4155 + -0.0035 -0.0011 + 41. (0.00000) RY*( 8) C 2 s( 0.12%)p99.99( 77.40%)d99.99( 22.47%) + 42. (0.00000) RY*( 9) C 2 s( 0.15%)p99.99( 98.22%)d10.84( 1.63%) + 43. (0.00000) RY*(10) C 2 s( 99.94%)p 0.00( 0.03%)d 0.00( 0.03%) + 44. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 63.60%)d 0.57( 36.40%) + 45. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 97.39%)d 0.03( 2.61%) + 46. (0.00000) RY*(13) C 2 s( 8.28%)p11.06( 91.51%)d 0.03( 0.21%) + 47. (0.00000) RY*(14) C 2 s( 83.28%)p 0.07( 5.77%)d 0.13( 10.95%) + 48. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 13.82%)d 6.24( 86.18%) + 49. (0.00000) RY*(16) C 2 s( 17.43%)p 2.02( 35.21%)d 2.72( 47.36%) + 50. (0.00000) RY*(17) C 2 s( 0.01%)p 1.00( 0.43%)d99.99( 99.56%) + 51. (0.00075) RY*( 1) H 3 s( 98.98%)p 0.01( 1.02%) + -0.0022 0.9949 0.0033 -0.0011 -0.0715 + 0.0715 -0.0010 + 52. (0.00021) RY*( 2) H 3 s( 46.72%)p 1.14( 53.28%) + 0.0030 -0.0198 0.6711 0.1286 -0.6244 + -0.3780 -0.0014 + 53. (0.00012) RY*( 3) H 3 s( 96.76%)p 0.03( 3.24%) + 0.0028 0.0134 -0.2995 0.9368 -0.0211 + -0.1789 -0.0010 + 54. (0.00008) RY*( 4) H 3 s( 54.57%)p 0.83( 45.43%) + 55. (0.00007) RY*( 5) H 3 s( 0.00%)p 1.00(100.00%) + 56. (0.00002) RY*( 6) H 3 s( 3.01%)p32.25( 96.99%) + 57. (0.00069) RY*( 1) H 4 s( 97.22%)p 0.03( 2.78%) + -0.0025 0.9859 0.0150 0.0043 -0.1277 + -0.0971 -0.0452 + 58. (0.00026) RY*( 2) H 4 s( 39.14%)p 1.56( 60.86%) + -0.0011 -0.0914 0.6109 0.0987 -0.7379 + 0.0232 0.2523 + 59. (0.00012) RY*( 3) H 4 s( 9.98%)p 9.02( 90.02%) + -0.0012 0.0510 0.1592 0.2681 0.0067 + 0.7903 -0.5250 + 60. (0.00009) RY*( 4) H 4 s( 81.52%)p 0.23( 18.48%) + 61. (0.00005) RY*( 5) H 4 s( 68.21%)p 0.47( 31.79%) + 62. (0.00003) RY*( 6) H 4 s( 3.96%)p24.23( 96.04%) + 63. (0.00068) RY*( 1) H 5 s( 97.31%)p 0.03( 2.69%) + -0.0026 0.9863 0.0140 0.0041 -0.1225 + -0.0989 0.0460 + 64. (0.00026) RY*( 2) H 5 s( 38.98%)p 1.57( 61.02%) + -0.0011 -0.0868 0.6101 0.1001 -0.7381 + 0.0211 -0.2549 + 65. (0.00012) RY*( 3) H 5 s( 10.16%)p 8.85( 89.84%) + -0.0011 0.0520 0.1678 0.2659 0.0090 + 0.7875 0.5275 + 66. (0.00009) RY*( 4) H 5 s( 81.64%)p 0.22( 18.36%) + 67. (0.00005) RY*( 5) H 5 s( 67.86%)p 0.47( 32.14%) + 68. (0.00003) RY*( 6) H 5 s( 4.09%)p23.46( 95.91%) + 69. (0.00389) RY*( 1) O 6 s( 7.21%)p12.74( 91.84%)d 0.13( 0.95%) + 0.0000 0.0015 0.2637 0.0504 0.0014 + 0.0183 -0.8721 0.0607 -0.0402 -0.0034 + 0.3837 0.0686 -0.0145 0.0000 -0.0009 + -0.0001 0.0001 0.0235 -0.0001 -0.0001 + 0.0943 -0.0094 + 70. (0.00132) RY*( 2) O 6 s( 0.00%)p 1.00( 98.83%)d 0.01( 1.17%) + 0.0000 0.0000 0.0014 0.0026 0.0000 + 0.0001 0.0030 0.0003 -0.0006 0.0000 + 0.0031 -0.0003 -0.0007 -0.0058 -0.9859 + -0.1225 0.0364 0.0003 -0.0022 0.1080 + 0.0001 -0.0002 + 71. (0.00066) RY*( 3) O 6 s( 48.13%)p 0.99( 47.81%)d 0.08( 4.06%) + 0.0000 -0.0047 0.5463 -0.4276 0.0055 + -0.0001 -0.1481 0.0875 0.0079 -0.0040 + -0.6529 0.1202 0.0880 0.0000 -0.0029 + -0.0009 0.0007 -0.1769 -0.0007 -0.0002 + -0.0964 -0.0048 + 72. (0.00014) RY*( 4) O 6 s( 20.91%)p 2.86( 59.85%)d 0.92( 19.24%) + 0.0000 0.0155 0.4321 0.1417 0.0457 + 0.0231 0.3506 0.3635 -0.0047 0.0297 + 0.4029 0.1228 0.4058 0.0000 0.0028 + 0.0005 0.0012 -0.4091 -0.0008 -0.0010 + 0.1564 0.0235 + 73. (0.00008) RY*( 5) O 6 s( 19.47%)p 3.28( 63.84%)d 0.86( 16.68%) + 74. (0.00004) RY*( 6) O 6 s( 51.25%)p 0.52( 26.87%)d 0.43( 21.88%) + 75. (0.00003) RY*( 7) O 6 s( 0.01%)p 1.00( 72.98%)d 0.37( 27.02%) + 76. (0.00001) RY*( 8) O 6 s( 7.12%)p12.91( 91.91%)d 0.14( 0.97%) + 77. (0.00000) RY*( 9) O 6 s( 4.03%)p23.63( 95.34%)d 0.15( 0.62%) + 78. (0.00000) RY*(10) O 6 s( 3.75%)p25.59( 95.92%)d 0.09( 0.33%) + 79. (0.00001) RY*(11) O 6 s( 17.76%)p 0.18( 3.28%)d 4.45( 78.96%) + 80. (0.00000) RY*(12) O 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) + 81. (0.00000) RY*(13) O 6 s( 16.81%)p 1.25( 20.92%)d 3.71( 62.27%) + 82. (0.00000) RY*(14) O 6 s( 0.00%)p 1.00( 14.87%)d 5.72( 85.13%) + 83. (0.00000) RY*(15) O 6 s( 0.00%)p 1.00( 13.40%)d 6.46( 86.60%) + 84. (0.00000) RY*(16) O 6 s( 99.53%)p 0.00( 0.42%)d 0.00( 0.05%) + 85. (0.00000) RY*(17) O 6 s( 3.99%)p 0.56( 2.21%)d23.52( 93.80%) + 86. (0.00391) RY*( 1) O 7 s( 3.94%)p24.13( 95.11%)d 0.24( 0.95%) + 0.0000 0.0016 0.1983 0.0086 0.0021 + 0.0186 -0.9190 0.0282 0.0392 0.0026 + -0.3126 -0.0735 -0.0273 0.0000 -0.0009 + -0.0001 -0.0001 -0.0341 -0.0001 0.0002 + 0.0910 -0.0089 + 87. (0.00106) RY*( 2) O 7 s( 0.00%)p 1.00( 98.00%)d 0.02( 2.00%) + 0.0000 0.0000 0.0009 0.0038 0.0000 + 0.0001 0.0028 0.0002 0.0010 -0.0001 + -0.0046 0.0010 -0.0003 -0.0013 -0.9795 + -0.1179 -0.0814 -0.0008 -0.0252 -0.1390 + 0.0004 -0.0002 + 88. (0.00064) RY*( 3) O 7 s( 42.67%)p 1.22( 51.95%)d 0.13( 5.39%) + 0.0000 0.0051 -0.3915 0.5228 -0.0046 + 0.0026 0.1475 -0.0976 -0.0011 -0.0079 + -0.6728 0.1844 -0.0376 0.0000 0.0054 + 0.0009 0.0010 -0.2224 0.0010 0.0000 + 0.0664 -0.0038 + 89. (0.00012) RY*( 4) O 7 s( 14.60%)p 4.23( 61.77%)d 1.62( 23.63%) + 0.0000 0.0154 0.3767 0.0348 0.0513 + 0.0210 0.2494 0.3370 0.1196 -0.0302 + -0.4124 -0.2730 0.4262 0.0001 0.0023 + 0.0014 -0.0001 0.4430 -0.0009 0.0017 + 0.1950 0.0451 + 90. (0.00007) RY*( 5) O 7 s( 35.17%)p 1.70( 59.75%)d 0.14( 5.08%) + 91. (0.00004) RY*( 6) O 7 s( 63.38%)p 0.24( 15.37%)d 0.34( 21.25%) + 92. (0.00000) RY*( 7) O 7 s( 5.19%)p17.56( 91.04%)d 0.73( 3.78%) + 93. (0.00000) RY*( 8) O 7 s( 29.40%)p 0.87( 25.49%)d 1.53( 45.11%) + 94. (0.00001) RY*( 9) O 7 s( 0.02%)p99.99( 92.54%)d99.99( 7.44%) + 95. (0.00000) RY*(10) O 7 s( 2.26%)p43.06( 97.45%)d 0.13( 0.29%) + 96. (0.00000) RY*(11) O 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) + 97. (0.00000) RY*(12) O 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) + 98. (0.00000) RY*(13) O 7 s( 99.48%)p 0.00( 0.47%)d 0.00( 0.05%) + 99. (0.00001) RY*(14) O 7 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) + 100. (0.00000) RY*(15) O 7 s( 0.00%)p 1.00( 1.99%)d49.15( 98.01%) + 101. (0.00001) RY*(16) O 7 s( 2.08%)p 3.60( 7.48%)d43.50( 90.44%) + 102. (0.00000) RY*(17) O 7 s( 1.77%)p 1.02( 1.81%)d54.49( 96.42%) + 103. (0.06688) BD*( 1) C 1 - C 2 + ( 52.27%) 0.7230* C 1 s( 35.83%)p 1.79( 64.12%)d 0.00( 0.05%) + 0.0001 0.5971 0.0423 0.0010 0.0023 + 0.7998 -0.0017 -0.0180 0.0023 -0.0347 + -0.0021 0.0001 0.0016 -0.0002 0.0000 + 0.0000 0.0000 -0.0022 -0.0001 0.0000 + 0.0222 -0.0013 + ( 47.73%) -0.6908* C 2 s( 27.31%)p 2.66( 72.63%)d 0.00( 0.06%) + 0.0002 0.5226 -0.0070 -0.0010 0.0007 + -0.8521 0.0115 0.0011 0.0034 0.0079 + -0.0039 -0.0008 -0.0008 0.0004 -0.0001 + 0.0000 -0.0001 -0.0017 -0.0001 0.0000 + 0.0221 -0.0098 + 104. (0.05122) BD*( 1) C 1 - O 6 + ( 65.60%) 0.8099* C 1 s( 32.23%)p 2.10( 67.59%)d 0.01( 0.19%) + 0.0001 0.5669 -0.0294 -0.0021 -0.0020 + -0.4511 -0.0408 0.0001 0.0045 -0.6848 + -0.0418 0.0073 0.0048 -0.0017 0.0000 + 0.0000 0.0000 0.0355 0.0001 0.0002 + -0.0186 -0.0166 + ( 34.40%) -0.5865* O 6 s( 39.09%)p 1.56( 60.79%)d 0.00( 0.12%) + 0.0000 0.6249 -0.0206 -0.0005 0.0002 + 0.3947 -0.0128 -0.0012 0.0006 0.6717 + -0.0279 -0.0016 0.0003 0.0008 -0.0001 + 0.0000 0.0000 0.0265 0.0000 0.0001 + -0.0153 -0.0153 + 105. (0.36970) BD*( 2) C 1 - O 6 + ( 78.10%) 0.8838* C 1 s( 0.00%)p 1.00( 99.39%)d 0.01( 0.61%) + 0.0000 0.0015 0.0002 0.0000 0.0000 + -0.0009 0.0001 -0.0001 0.0000 -0.0007 + 0.0001 -0.0001 0.0000 0.9954 -0.0508 + 0.0181 0.0105 0.0001 -0.0385 -0.0677 + 0.0000 -0.0002 + ( 21.90%) -0.4679* O 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) + 0.0000 -0.0001 0.0001 0.0000 0.0000 + -0.0007 0.0000 0.0000 0.0000 -0.0007 + 0.0000 0.0000 0.0000 0.9996 -0.0030 + -0.0021 -0.0013 0.0000 0.0151 0.0249 + 0.0000 0.0001 + 106. (0.05148) BD*( 1) C 1 - O 7 + ( 65.60%) 0.8099* C 1 s( 32.00%)p 2.12( 67.81%)d 0.01( 0.19%) + 0.0001 0.5650 -0.0273 -0.0014 -0.0018 + -0.3884 -0.0379 -0.0016 0.0043 0.7237 + 0.0439 -0.0081 -0.0051 -0.0007 -0.0001 + 0.0000 0.0000 -0.0314 0.0000 -0.0001 + -0.0246 -0.0177 + ( 34.40%) -0.5865* O 7 s( 38.80%)p 1.57( 61.09%)d 0.00( 0.11%) + 0.0000 0.6225 -0.0221 -0.0022 0.0002 + 0.3324 -0.0100 -0.0002 -0.0003 -0.7067 + 0.0292 0.0012 0.0003 0.0011 -0.0001 + 0.0000 0.0000 -0.0228 0.0000 -0.0001 + -0.0197 -0.0153 + 107. (0.00608) BD*( 1) C 2 - H 3 + ( 39.31%) 0.6270* C 2 s( 25.07%)p 2.99( 74.88%)d 0.00( 0.05%) + 0.0001 -0.5006 -0.0012 0.0017 0.0003 + -0.2992 0.0092 0.0018 -0.0017 0.8119 + 0.0048 0.0002 0.0013 0.0027 0.0000 + 0.0000 0.0000 0.0121 0.0000 -0.0001 + 0.0162 0.0118 + ( 60.69%) -0.7790* H 3 s( 99.97%)p 0.00( 0.03%) + -0.9998 -0.0006 -0.0001 -0.0003 0.0057 + -0.0176 0.0000 + 108. (0.00500) BD*( 1) C 2 - H 4 + ( 38.89%) 0.6236* C 2 s( 23.79%)p 3.20( 76.16%)d 0.00( 0.06%) + 0.0001 -0.4877 -0.0008 -0.0012 0.0002 + -0.3028 0.0104 -0.0003 0.0001 -0.4099 + -0.0050 -0.0004 -0.0003 -0.7083 -0.0049 + -0.0014 -0.0005 -0.0067 -0.0084 -0.0174 + 0.0033 -0.0120 + ( 61.11%) -0.7817* H 4 s( 99.97%)p 0.00( 0.03%) + -0.9998 -0.0002 -0.0003 0.0001 0.0066 + 0.0084 0.0150 + 109. (0.00502) BD*( 1) C 2 - H 5 + ( 38.88%) 0.6236* C 2 s( 23.83%)p 3.19( 76.11%)d 0.00( 0.06%) + 0.0001 -0.4882 -0.0008 -0.0011 0.0002 + -0.3025 0.0103 -0.0003 0.0001 -0.4147 + -0.0052 -0.0005 -0.0003 0.7053 0.0049 + 0.0014 0.0004 -0.0068 0.0084 0.0174 + 0.0034 -0.0117 + ( 61.12%) -0.7818* H 5 s( 99.97%)p 0.00( 0.03%) + -0.9998 -0.0002 -0.0003 0.0001 0.0067 + 0.0086 -0.0149 + + + 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 - C 2 90.1 358.3 -- -- -- 90.0 179.8 1.6 + 2. BD ( 1) C 1 - O 6 90.1 239.6 90.1 235.7 3.9 -- -- -- + 3. BD ( 2) C 1 - O 6 90.1 239.6 0.1 219.9 90.0 0.1 221.5 90.0 + 4. BD ( 1) C 1 - O 7 90.1 115.1 90.0 119.3 4.2 -- -- -- + 12. LP ( 1) O 6 -- -- 90.0 239.8 -- -- -- -- + 13. LP ( 2) O 6 -- -- 90.0 149.6 -- -- -- -- + 14. LP ( 1) O 7 -- -- 90.0 115.7 -- -- -- -- + 15. LP ( 2) O 7 -- -- 90.0 205.5 -- -- -- -- + 16. LP ( 3) O 7 -- -- 179.9 323.3 -- -- -- -- + 105. BD*( 2) C 1 - O 6 90.1 239.6 0.1 219.9 90.0 0.1 221.5 90.0 + + + Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis + + Threshold for printing: 0.50 kcal/mol + E(2) E(j)-E(i) F(i,j) + Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. + =================================================================================================== + + within unit 1 + 1. BD ( 1) C 1 - C 2 / 69. RY*( 1) O 6 1.69 1.34 0.043 + 1. BD ( 1) C 1 - C 2 / 86. RY*( 1) O 7 1.77 1.34 0.044 + 2. BD ( 1) C 1 - O 6 / 17. RY*( 1) C 1 0.88 2.15 0.039 + 2. BD ( 1) C 1 - O 6 /106. BD*( 1) C 1 - O 7 0.78 1.73 0.033 + 3. BD ( 2) C 1 - O 6 / 87. RY*( 2) O 7 0.72 1.13 0.026 + 3. BD ( 2) C 1 - O 6 /105. BD*( 2) C 1 - O 6 1.38 0.50 0.026 + 3. BD ( 2) C 1 - O 6 /108. BD*( 1) C 2 - H 4 1.39 0.92 0.032 + 3. BD ( 2) C 1 - O 6 /109. BD*( 1) C 2 - H 5 1.38 0.92 0.032 + 4. BD ( 1) C 1 - O 7 / 17. RY*( 1) C 1 0.79 2.14 0.037 + 4. BD ( 1) C 1 - O 7 / 34. RY*( 1) C 2 0.66 1.84 0.031 + 4. BD ( 1) C 1 - O 7 /104. BD*( 1) C 1 - O 6 0.77 1.73 0.033 + 4. BD ( 1) C 1 - O 7 /107. BD*( 1) C 2 - H 3 0.55 1.58 0.026 + 5. BD ( 1) C 2 - H 3 /104. BD*( 1) C 1 - O 6 0.66 1.23 0.026 + 5. BD ( 1) C 2 - H 3 /106. BD*( 1) C 1 - O 7 4.62 1.22 0.068 + 6. BD ( 1) C 2 - H 4 / 22. RY*( 6) C 1 0.53 1.77 0.027 + 6. BD ( 1) C 2 - H 4 /104. BD*( 1) C 1 - O 6 2.16 1.22 0.046 + 6. BD ( 1) C 2 - H 4 /105. BD*( 2) C 1 - O 6 5.66 0.64 0.059 + 7. BD ( 1) C 2 - H 5 / 22. RY*( 6) C 1 0.52 1.77 0.027 + 7. BD ( 1) C 2 - H 5 /104. BD*( 1) C 1 - O 6 2.15 1.22 0.046 + 7. BD ( 1) C 2 - H 5 /105. BD*( 2) C 1 - O 6 5.65 0.64 0.059 + 8. CR ( 1) C 1 / 35. RY*( 2) C 2 0.80 11.13 0.085 + 9. CR ( 1) C 2 / 18. RY*( 2) C 1 1.15 11.27 0.102 + 9. CR ( 1) C 2 / 23. RY*( 7) C 1 0.67 13.53 0.085 + 9. CR ( 1) C 2 / 51. RY*( 1) H 3 0.53 10.90 0.068 + 10. CR ( 1) O 6 / 17. RY*( 1) C 1 4.28 20.02 0.263 + 10. CR ( 1) O 6 / 18. RY*( 2) C 1 1.70 20.09 0.166 + 10. CR ( 1) O 6 /106. BD*( 1) C 1 - O 7 0.63 19.60 0.100 + 11. CR ( 1) O 7 / 17. RY*( 1) C 1 3.91 20.02 0.251 + 11. CR ( 1) O 7 / 18. RY*( 2) C 1 1.91 20.09 0.176 + 11. CR ( 1) O 7 /104. BD*( 1) C 1 - O 6 0.62 19.60 0.100 + 12. LP ( 1) O 6 / 17. RY*( 1) C 1 11.99 1.85 0.133 + 12. LP ( 1) O 6 / 18. RY*( 2) C 1 4.25 1.93 0.081 + 12. LP ( 1) O 6 / 20. RY*( 4) C 1 0.71 2.74 0.040 + 12. LP ( 1) O 6 / 32. RY*( 16) C 1 0.92 2.59 0.044 + 12. LP ( 1) O 6 /103. BD*( 1) C 1 - C 2 2.18 1.26 0.047 + 12. LP ( 1) O 6 /106. BD*( 1) C 1 - O 7 2.12 1.43 0.050 + 13. LP ( 2) O 6 / 18. RY*( 2) C 1 1.64 1.47 0.045 + 13. LP ( 2) O 6 / 20. RY*( 4) C 1 0.91 2.28 0.042 + 13. LP ( 2) O 6 / 21. RY*( 5) C 1 0.68 2.69 0.039 + 13. LP ( 2) O 6 /103. BD*( 1) C 1 - C 2 17.40 0.81 0.106 + 13. LP ( 2) O 6 /106. BD*( 1) C 1 - O 7 23.86 0.98 0.137 + 14. LP ( 1) O 7 / 17. RY*( 1) C 1 10.77 1.85 0.126 + 14. LP ( 1) O 7 / 18. RY*( 2) C 1 4.72 1.93 0.085 + 14. LP ( 1) O 7 / 20. RY*( 4) C 1 0.93 2.74 0.045 + 14. LP ( 1) O 7 / 32. RY*( 16) C 1 1.00 2.59 0.046 + 14. LP ( 1) O 7 /103. BD*( 1) C 1 - C 2 2.14 1.26 0.047 + 14. LP ( 1) O 7 /104. BD*( 1) C 1 - O 6 1.98 1.44 0.048 + 15. LP ( 2) O 7 / 18. RY*( 2) C 1 1.62 1.47 0.044 + 15. LP ( 2) O 7 / 20. RY*( 4) C 1 1.03 2.28 0.044 + 15. LP ( 2) O 7 / 21. RY*( 5) C 1 0.56 2.68 0.035 + 15. LP ( 2) O 7 /103. BD*( 1) C 1 - C 2 16.61 0.80 0.104 + 15. LP ( 2) O 7 /104. BD*( 1) C 1 - O 6 23.42 0.98 0.136 + 15. LP ( 2) O 7 /107. BD*( 1) C 2 - H 3 1.29 0.83 0.030 + 16. LP ( 3) O 7 / 19. RY*( 3) C 1 4.00 2.02 0.088 + 16. LP ( 3) O 7 / 31. RY*( 15) C 1 0.83 1.54 0.035 + 16. LP ( 3) O 7 / 87. RY*( 2) O 7 0.81 1.00 0.028 + 16. LP ( 3) O 7 /105. BD*( 2) C 1 - O 6 140.24 0.37 0.205 + 105. BD*( 2) C 1 - O 6 / 19. RY*( 3) C 1 2.96 1.65 0.143 + 105. BD*( 2) C 1 - O 6 / 31. RY*( 15) C 1 1.00 1.17 0.071 + 105. BD*( 2) C 1 - O 6 / 70. RY*( 2) O 6 2.22 0.58 0.074 + 105. BD*( 2) C 1 - O 6 / 83. RY*( 15) O 6 0.51 2.88 0.080 + 105. BD*( 2) C 1 - O 6 / 87. RY*( 2) O 7 0.96 0.63 0.051 + 105. BD*( 2) C 1 - O 6 /108. BD*( 1) C 2 - H 4 1.50 0.42 0.052 + 105. BD*( 2) C 1 - O 6 /109. BD*( 1) C 2 - H 5 1.51 0.42 0.052 + + + Natural Bond Orbitals (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + ==================================================================================== + Molecular unit 1 (C2H3O2) + 1. BD ( 1) C 1 - C 2 1.99336 -0.70279 86(v),69(v) + 2. BD ( 1) C 1 - O 6 1.99767 -1.08352 17(g),106(g) + 3. BD ( 2) C 1 - O 6 1.99274 -0.43120 105(g),108(v),109(v),87(v) + 4. BD ( 1) C 1 - O 7 1.99725 -1.07584 17(g),104(g),34(v),107(v) + 5. BD ( 1) C 2 - H 3 1.99101 -0.57686 106(v),104(v) + 6. BD ( 1) C 2 - H 4 1.97834 -0.57116 105(v),104(v),22(v) + 7. BD ( 1) C 2 - H 5 1.97844 -0.57103 105(v),104(v),22(v) + 8. CR ( 1) C 1 1.99960 -10.26164 35(v) + 9. CR ( 1) C 2 1.99927 -10.13207 18(v),23(v),51(v) + 10. CR ( 1) O 6 1.99977 -18.95271 17(v),18(v),106(v),103(v) + 11. CR ( 1) O 7 1.99977 -18.95243 17(v),18(v),104(v) + 12. LP ( 1) O 6 1.97986 -0.78630 17(v),18(v),103(v),106(v) + 32(v),20(v) + 13. LP ( 2) O 6 1.91548 -0.32983 106(v),103(v),18(v),20(v) + 21(v) + 14. LP ( 1) O 7 1.98036 -0.78619 17(v),18(v),103(v),104(v) + 32(v),20(v) + 15. LP ( 2) O 7 1.91302 -0.32799 104(v),103(v),18(v),107(r) + 20(v),21(v) + 16. LP ( 3) O 7 1.65231 -0.30081 105(v),19(v),31(v),87(g) + 17. RY*( 1) C 1 0.02099 1.06377 + 18. RY*( 2) C 1 0.01622 1.13902 + 19. RY*( 3) C 1 0.00882 1.71493 + 20. RY*( 4) C 1 0.00437 1.95217 + 21. RY*( 5) C 1 0.00286 2.35628 + 22. RY*( 6) C 1 0.00120 1.20157 + 23. RY*( 7) C 1 0.00024 3.40110 + 24. RY*( 8) C 1 0.00013 2.19731 + 25. RY*( 9) C 1 0.00005 2.14904 + 26. RY*( 10) C 1 0.00001 1.79973 + 27. RY*( 11) C 1 0.00000 0.32215 + 28. RY*( 12) C 1 0.00000 2.60051 + 29. RY*( 13) C 1 0.00000 2.89461 + 30. RY*( 14) C 1 0.00000 17.55347 + 31. RY*( 15) C 1 0.00000 1.23811 + 32. RY*( 16) C 1 0.00001 1.80745 + 33. RY*( 17) C 1 0.00000 1.79365 + 34. RY*( 1) C 2 0.00253 0.75948 + 35. RY*( 2) C 2 0.00186 0.86601 + 36. RY*( 3) C 2 0.00050 0.79488 + 37. RY*( 4) C 2 0.00030 1.75028 + 38. RY*( 5) C 2 0.00019 1.72750 + 39. RY*( 6) C 2 0.00014 1.52759 + 40. RY*( 7) C 2 0.00014 1.44835 + 41. RY*( 8) C 2 0.00000 1.56343 + 42. RY*( 9) C 2 0.00000 2.22842 + 43. RY*( 10) C 2 0.00000 23.30096 + 44. RY*( 11) C 2 0.00000 1.76385 + 45. RY*( 12) C 2 0.00000 2.48147 + 46. RY*( 13) C 2 0.00000 2.01731 + 47. RY*( 14) C 2 0.00000 0.92721 + 48. RY*( 15) C 2 0.00000 1.75329 + 49. RY*( 16) C 2 0.00000 1.43740 + 50. RY*( 17) C 2 0.00000 2.18556 + 51. RY*( 1) H 3 0.00075 0.76376 + 52. RY*( 2) H 3 0.00021 1.16187 + 53. RY*( 3) H 3 0.00012 2.04768 + 54. RY*( 4) H 3 0.00008 1.17239 + 55. RY*( 5) H 3 0.00007 1.81907 + 56. RY*( 6) H 3 0.00002 2.60899 + 57. RY*( 1) H 4 0.00069 0.68427 + 58. RY*( 2) H 4 0.00026 1.38693 + 59. RY*( 3) H 4 0.00012 1.71854 + 60. RY*( 4) H 4 0.00009 2.41680 + 61. RY*( 5) H 4 0.00005 0.84000 + 62. RY*( 6) H 4 0.00003 2.58301 + 63. RY*( 1) H 5 0.00068 0.68211 + 64. RY*( 2) H 5 0.00026 1.39125 + 65. RY*( 3) H 5 0.00012 1.71123 + 66. RY*( 4) H 5 0.00009 2.42012 + 67. RY*( 5) H 5 0.00005 0.84231 + 68. RY*( 6) H 5 0.00003 2.57862 + 69. RY*( 1) O 6 0.00389 0.63674 + 70. RY*( 2) O 6 0.00132 0.64986 + 71. RY*( 3) O 6 0.00066 1.04143 + 72. RY*( 4) O 6 0.00014 2.88773 + 73. RY*( 5) O 6 0.00008 2.51024 + 74. RY*( 6) O 6 0.00004 2.14248 + 75. RY*( 7) O 6 0.00003 1.40909 + 76. RY*( 8) O 6 0.00001 2.65369 + 77. RY*( 9) O 6 0.00000 2.77901 + 78. RY*( 10) O 6 0.00000 2.88912 + 79. RY*( 11) O 6 0.00001 3.07290 + 80. RY*( 12) O 6 0.00000 5.11102 + 81. RY*( 13) O 6 0.00000 2.96825 + 82. RY*( 14) O 6 0.00000 2.67198 + 83. RY*( 15) O 6 0.00000 2.95293 + 84. RY*( 16) O 6 0.00000 49.56182 + 85. RY*( 17) O 6 0.00000 3.05081 + 86. RY*( 1) O 7 0.00391 0.64169 + 87. RY*( 2) O 7 0.00106 0.70093 + 88. RY*( 3) O 7 0.00064 1.26969 + 89. RY*( 4) O 7 0.00012 3.22521 + 90. RY*( 5) O 7 0.00007 2.22806 + 91. RY*( 6) O 7 0.00004 1.66875 + 92. RY*( 7) O 7 0.00000 2.90108 + 93. RY*( 8) O 7 0.00000 2.40506 + 94. RY*( 9) O 7 0.00001 3.91332 + 95. RY*( 10) O 7 0.00000 2.15468 + 96. RY*( 11) O 7 0.00000 3.83924 + 97. RY*( 12) O 7 0.00000 2.15639 + 98. RY*( 13) O 7 0.00000 49.55432 + 99. RY*( 14) O 7 0.00001 2.99828 + 100. RY*( 15) O 7 0.00000 3.10914 + 101. RY*( 16) O 7 0.00001 3.14373 + 102. RY*( 17) O 7 0.00000 3.08900 + 103. BD*( 1) C 1 - C 2 0.06688 0.47572 + 104. BD*( 1) C 1 - O 6 0.05122 0.65182 + 105. BD*( 2) C 1 - O 6 0.36970 0.06965 19(g),70(g),109(v),108(v) + 31(g),87(v),83(g) + 106. BD*( 1) C 1 - O 7 0.05148 0.64528 + 107. BD*( 1) C 2 - H 3 0.00608 0.50128 + 108. BD*( 1) C 2 - H 4 0.00500 0.48670 + 109. BD*( 1) C 2 - H 5 0.00502 0.48567 + ------------------------------- + Total Lewis 31.36824 ( 98.0257%) + Valence non-Lewis 0.55539 ( 1.7356%) + Rydberg non-Lewis 0.07637 ( 0.2387%) + ------------------------------- + Total unit 1 32.00000 (100.0000%) + Charge unit 1 -1.00000 + Leave Link 607 at Fri Aug 10 08:53:11 2018, MaxMem= 229376000 cpu: 36.1 + (Enter //home/renato/Gaussian09/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 250 + Leave Link 701 at Fri Aug 10 08:53:13 2018, MaxMem= 229376000 cpu: 0.0 + (Enter //home/renato/Gaussian09/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 10 08:53:13 2018, MaxMem= 229376000 cpu: 0.0 + (Enter //home/renato/Gaussian09/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 10 08:53:17 2018, MaxMem= 229376000 cpu: 12.2 + (Enter //home/renato/Gaussian09/g09/l716.exe) + Dipole = 2.38973917D+00-8.67994243D-02 2.66248456D-03 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000038587 -0.002152485 0.001070618 + 2 6 0.007306122 -0.002755547 0.000030312 + 3 1 -0.001659656 -0.007041548 0.000076010 + 4 1 -0.002509653 0.005017883 0.007927116 + 5 1 -0.002943786 0.005144803 -0.008444315 + 6 8 -0.000061818 0.000784936 -0.000322859 + 7 8 -0.000169795 0.001001958 -0.000336882 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008444315 RMS 0.003914116 + Leave Link 716 at Fri Aug 10 08:53:18 2018, MaxMem= 229376000 cpu: 0.1 + (Enter //home/renato/Gaussian09/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.010319913 RMS 0.003508184 + Search for a local minimum. + Step number 1 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .35082D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00480 0.00481 0.07047 0.07465 0.16000 + Eigenvalues --- 0.16000 0.16000 0.25000 0.25000 0.30214 + Eigenvalues --- 0.32645 0.32740 0.33548 0.78286 0.79625 + RFO step: Lambda=-8.49706945D-04 EMin= 4.80399683D-03 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.01777973 RMS(Int)= 0.00053112 + Iteration 2 RMS(Cart)= 0.00043600 RMS(Int)= 0.00037668 + Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00037668 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.87538 0.00020 0.00000 0.00066 0.00066 2.87604 + R2 2.38119 0.00067 0.00000 0.00084 0.00084 2.38203 + R3 2.38853 -0.00079 0.00000 -0.00100 -0.00100 2.38753 + R4 2.08100 -0.00714 0.00000 -0.02123 -0.02123 2.05978 + R5 2.09510 -0.00970 0.00000 -0.02954 -0.02954 2.06556 + R6 2.09679 -0.01032 0.00000 -0.03153 -0.03153 2.06526 + A1 2.07099 -0.00077 0.00000 -0.00294 -0.00393 2.06706 + A2 2.03974 0.00097 0.00000 0.00400 0.00301 2.04274 + A3 2.17244 -0.00020 0.00000 -0.00069 -0.00169 2.17075 + A4 1.95020 0.00084 0.00000 0.00489 0.00488 1.95508 + A5 1.90413 0.00099 0.00000 0.00652 0.00651 1.91064 + A6 1.90724 0.00053 0.00000 0.00325 0.00324 1.91048 + A7 1.91267 -0.00095 0.00000 -0.00579 -0.00581 1.90687 + A8 1.91309 -0.00084 0.00000 -0.00594 -0.00595 1.90714 + A9 1.87494 -0.00061 0.00000 -0.00317 -0.00319 1.87175 + D1 0.00000 0.00028 0.00000 0.03958 0.03956 0.03956 + D2 -2.11765 0.00026 0.00000 0.03926 0.03924 -2.07841 + D3 2.12029 0.00012 0.00000 0.03750 0.03748 2.15777 + D4 -3.13666 -0.00017 0.00000 -0.03980 -0.03977 3.10675 + D5 1.02887 -0.00019 0.00000 -0.04011 -0.04009 0.98878 + D6 -1.01637 -0.00032 0.00000 -0.04187 -0.04185 -1.05823 + Item Value Threshold Converged? + Maximum Force 0.010320 0.000450 NO + RMS Force 0.003508 0.000300 NO + Maximum Displacement 0.044946 0.001800 NO + RMS Displacement 0.017744 0.001200 NO + Predicted change in Energy=-4.296509D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Fri Aug 10 08:53:18 2018, MaxMem= 229376000 cpu: 0.3 + (Enter //home/renato/Gaussian09/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.175329 0.002284 0.021447 + 2 6 0 1.346214 0.032530 0.004705 + 3 1 0 1.734547 1.050888 -0.009928 + 4 1 0 1.711683 -0.505279 -0.873901 + 5 1 0 1.730481 -0.487407 0.885848 + 6 8 0 -0.797968 1.097217 -0.026895 + 7 8 0 -0.727511 -1.133881 -0.000150 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.521936 0.000000 + 3 H 2.179033 1.089987 0.000000 + 4 H 2.149437 1.093047 1.780064 0.000000 + 5 H 2.149209 1.092890 1.780107 1.759940 0.000000 + 6 O 1.260514 2.394175 2.532996 3.095765 3.120447 + 7 O 1.263425 2.379260 3.291663 2.666130 2.691588 + 6 7 + 6 O 0.000000 + 7 O 2.232371 0.000000 + Stoichiometry C2H3O2(1-) + Framework group C1[X(C2H3O2)] + Deg. of freedom 15 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.36D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.175102 -0.002123 -0.024643 + 2 6 0 1.346136 -0.038935 0.003113 + 3 1 0 1.730169 -1.059012 0.008715 + 4 1 0 1.707187 0.487035 0.890666 + 5 1 0 1.739148 0.489649 -0.868982 + 6 8 0 -0.802571 -1.094930 0.006212 + 7 8 0 -0.722768 1.136014 0.006136 + --------------------------------------------------------------------- + Rotational constants (GHZ): 11.7494494 9.9288000 5.5673869 + Leave Link 202 at Fri Aug 10 08:53:18 2018, MaxMem= 229376000 cpu: 0.0 + (Enter //home/renato/Gaussian09/g09/l301.exe) + Standard basis: 6-311++G(d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 109 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 109 basis functions, 171 primitive gaussians, 113 cartesian basis functions + 16 alpha electrons 16 beta electrons + nuclear repulsion energy 112.1006909563 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + R6Disp: Dispersion energy = -0.0012798875 Hartrees. + Nuclear repulsion after empirical dispersion term = 112.0994110688 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 7. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: Karplus/York (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.850 1.000 -0.175102 -0.002123 -0.024643 + 2 C 2 1.850 1.000 1.346136 -0.038935 0.003113 + 3 H 3 1.200 1.000 1.730169 -1.059012 0.008715 + 4 H 4 1.200 1.000 1.707187 0.487035 0.890666 + 5 H 5 1.200 1.000 1.739148 0.489649 -0.868982 + 6 O 6 1.520 1.000 -0.802571 -1.094930 0.006212 + 7 O 7 1.520 1.000 -0.722768 1.136014 0.006136 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 7 + GePol: Total number of spheres = 7 + GePol: Number of exposed spheres = 7 (100.00%) + GePol: Number of points = 621 + GePol: Average weight of points = 0.13 + GePol: Minimum weight of points = 0.49D-07 + GePol: Maximum weight of points = 0.21991 + GePol: Number of points with low weight = 28 + GePol: Fraction of low-weight points (<1% of avg) = 4.51% + GePol: Cavity surface area = 80.702 Ang**2 + GePol: Cavity volume = 57.089 Ang**3 + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + PCM non-electrostatic energy = 0.0060806585 Hartrees. + Nuclear repulsion after PCM non-electrostatic terms = 112.1054917273 Hartrees. + Leave Link 301 at Fri Aug 10 08:53:18 2018, MaxMem= 229376000 cpu: 0.3 + (Enter //home/renato/Gaussian09/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 109 RedAO= T NBF= 109 + NBsUse= 109 1.00D-06 NBFU= 109 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + NRdTot= 594 NPtTot= 159230 NUsed= 163492 NTot= 163524 + NSgBfM= 113 113 113 113 113 NAtAll= 7 7. + Leave Link 302 at Fri Aug 10 08:53:18 2018, MaxMem= 229376000 cpu: 1.1 + (Enter //home/renato/Gaussian09/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 10 08:53:18 2018, MaxMem= 229376000 cpu: 0.1 + (Enter //home/renato/Gaussian09/g09/l401.exe) + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (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) (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) (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. + Generating alternative initial guess. + Harris functional with IExCor= 4639 diagonalized for initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 + 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 + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -219.757239639902 + Leave Link 401 at Fri Aug 10 08:53:20 2018, MaxMem= 229376000 cpu: 3.9 + (Enter //home/renato/Gaussian09/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 70 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 163416 words used for storage of precomputed grid. + IEnd= 209613 IEndB= 209613 NGot= 229376000 MDV= 229184310 + LenX= 229184310 LenY= 229171100 + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + E= -228.634610689861 + DIIS: error= 2.35D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -228.634610689861 IErMin= 1 ErrMin= 2.35D-03 + ErrMax= 2.35D-03 EMaxC= 1.00D-01 BMatC= 7.37D-04 BMatP= 7.37D-04 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.35D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.385 Goal= None Shift= 0.000 + GapD= 0.385 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=3.78D-04 MaxDP=6.35D-03 OVMax= 8.55D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.67D-04 CP: 1.00D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635636122345 Delta-E= -0.001025432484 Rises=F Damp=F + DIIS: error= 6.08D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -228.635636122345 IErMin= 2 ErrMin= 6.08D-04 + ErrMax= 6.08D-04 EMaxC= 1.00D-01 BMatC= 4.26D-05 BMatP= 7.37D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.08D-03 + Coeff-Com: -0.801D-01 0.108D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.796D-01 0.108D+01 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=9.66D-05 MaxDP=2.21D-03 DE=-1.03D-03 OVMax= 3.58D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.99D-05 CP: 9.99D-01 1.17D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635694826314 Delta-E= -0.000058703969 Rises=F Damp=F + DIIS: error= 4.20D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -228.635694826314 IErMin= 3 ErrMin= 4.20D-04 + ErrMax= 4.20D-04 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 4.26D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03 + Coeff-Com: -0.739D-01 0.414D+00 0.660D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.736D-01 0.412D+00 0.662D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=2.85D-05 MaxDP=9.72D-04 DE=-5.87D-05 OVMax= 1.17D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.75D-05 CP: 9.99D-01 1.20D+00 8.81D-01 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635710243261 Delta-E= -0.000015416947 Rises=F Damp=F + DIIS: error= 1.02D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -228.635710243261 IErMin= 4 ErrMin= 1.02D-04 + ErrMax= 1.02D-04 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 1.60D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 + Coeff-Com: -0.165D-01 0.391D-01 0.208D+00 0.769D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.164D-01 0.390D-01 0.208D+00 0.769D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.21D-05 MaxDP=2.21D-04 DE=-1.54D-05 OVMax= 6.36D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.21D-06 CP: 9.99D-01 1.21D+00 9.87D-01 1.13D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635711586790 Delta-E= -0.000001343530 Rises=F Damp=F + DIIS: error= 5.20D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -228.635711586790 IErMin= 5 ErrMin= 5.20D-05 + ErrMax= 5.20D-05 EMaxC= 1.00D-01 BMatC= 3.43D-07 BMatP= 1.25D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.238D-02-0.420D-01 0.578D-02 0.370D+00 0.664D+00 + Coeff: 0.238D-02-0.420D-01 0.578D-02 0.370D+00 0.664D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=5.81D-06 MaxDP=8.85D-05 DE=-1.34D-06 OVMax= 3.49D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.19D-06 CP: 9.99D-01 1.21D+00 1.03D+00 1.29D+00 9.58D-01 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635711983228 Delta-E= -0.000000396438 Rises=F Damp=F + DIIS: error= 2.55D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -228.635711983228 IErMin= 6 ErrMin= 2.55D-05 + ErrMax= 2.55D-05 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 3.43D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.263D-02-0.145D-01-0.274D-01-0.378D-01 0.116D+00 0.961D+00 + Coeff: 0.263D-02-0.145D-01-0.274D-01-0.378D-01 0.116D+00 0.961D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=3.42D-06 MaxDP=4.38D-05 DE=-3.96D-07 OVMax= 2.37D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 8.51D-07 CP: 9.99D-01 1.20D+00 1.05D+00 1.37D+00 1.15D+00 + CP: 1.31D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635712048364 Delta-E= -0.000000065135 Rises=F Damp=F + DIIS: error= 8.92D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -228.635712048364 IErMin= 7 ErrMin= 8.92D-06 + ErrMax= 8.92D-06 EMaxC= 1.00D-01 BMatC= 8.61D-09 BMatP= 2.12D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.905D-03-0.273D-03-0.141D-01-0.756D-01-0.441D-01 0.482D+00 + Coeff-Com: 0.651D+00 + Coeff: 0.905D-03-0.273D-03-0.141D-01-0.756D-01-0.441D-01 0.482D+00 + Coeff: 0.651D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.17D-06 MaxDP=1.64D-05 DE=-6.51D-08 OVMax= 8.15D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.14D-07 CP: 9.99D-01 1.20D+00 1.05D+00 1.39D+00 1.20D+00 + CP: 1.51D+00 1.01D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635712060387 Delta-E= -0.000000012023 Rises=F Damp=F + DIIS: error= 3.34D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -228.635712060387 IErMin= 8 ErrMin= 3.34D-06 + ErrMax= 3.34D-06 EMaxC= 1.00D-01 BMatC= 8.92D-10 BMatP= 8.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.407D-03 0.432D-02 0.255D-02-0.178D-01-0.471D-01-0.786D-01 + Coeff-Com: 0.222D+00 0.915D+00 + Coeff: -0.407D-03 0.432D-02 0.255D-02-0.178D-01-0.471D-01-0.786D-01 + Coeff: 0.222D+00 0.915D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=8.21D-06 DE=-1.20D-08 OVMax= 4.60D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.34D-07 CP: 9.99D-01 1.20D+00 1.05D+00 1.40D+00 1.22D+00 + CP: 1.61D+00 1.30D+00 1.28D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635712062341 Delta-E= -0.000000001954 Rises=F Damp=F + DIIS: error= 4.54D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -228.635712062341 IErMin= 9 ErrMin= 4.54D-07 + ErrMax= 4.54D-07 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 8.92D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.756D-04 0.399D-03 0.509D-03 0.102D-02-0.184D-02-0.234D-01 + Coeff-Com: -0.116D-01 0.567D-01 0.978D+00 + Coeff: -0.756D-04 0.399D-03 0.509D-03 0.102D-02-0.184D-02-0.234D-01 + Coeff: -0.116D-01 0.567D-01 0.978D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.45D-07 MaxDP=2.34D-06 DE=-1.95D-09 OVMax= 6.92D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 3.57D-08 CP: 9.99D-01 1.20D+00 1.05D+00 1.39D+00 1.22D+00 + CP: 1.62D+00 1.35D+00 1.43D+00 1.30D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635712062401 Delta-E= -0.000000000060 Rises=F Damp=F + DIIS: error= 1.67D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -228.635712062401 IErMin=10 ErrMin= 1.67D-07 + ErrMax= 1.67D-07 EMaxC= 1.00D-01 BMatC= 3.75D-12 BMatP= 1.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.197D-04-0.303D-03-0.190D-03 0.175D-02 0.396D-02 0.382D-02 + Coeff-Com: -0.245D-01-0.834D-01 0.268D+00 0.831D+00 + Coeff: 0.197D-04-0.303D-03-0.190D-03 0.175D-02 0.396D-02 0.382D-02 + Coeff: -0.245D-01-0.834D-01 0.268D+00 0.831D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=5.40D-08 MaxDP=1.08D-06 DE=-5.95D-11 OVMax= 1.55D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.22D-08 CP: 9.99D-01 1.20D+00 1.05D+00 1.39D+00 1.22D+00 + CP: 1.62D+00 1.37D+00 1.46D+00 1.45D+00 1.14D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635712062407 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 3.28D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -228.635712062407 IErMin=11 ErrMin= 3.28D-08 + ErrMax= 3.28D-08 EMaxC= 1.00D-01 BMatC= 1.38D-13 BMatP= 3.75D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.662D-05-0.410D-04-0.365D-04 0.703D-05 0.369D-03 0.245D-02 + Coeff-Com: -0.821D-03-0.109D-01-0.705D-01 0.384D-01 0.104D+01 + Coeff: 0.662D-05-0.410D-04-0.365D-04 0.703D-05 0.369D-03 0.245D-02 + Coeff: -0.821D-03-0.109D-01-0.705D-01 0.384D-01 0.104D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.93D-08 MaxDP=3.82D-07 DE=-6.03D-12 OVMax= 3.60D-07 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 2.51D-09 CP: 9.99D-01 1.20D+00 1.05D+00 1.39D+00 1.22D+00 + CP: 1.62D+00 1.37D+00 1.47D+00 1.49D+00 1.31D+00 + CP: 1.33D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635712062407 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.52D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -228.635712062407 IErMin=12 ErrMin= 4.52D-09 + ErrMax= 4.52D-09 EMaxC= 1.00D-01 BMatC= 2.80D-15 BMatP= 1.38D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D-05 0.123D-04 0.721D-05-0.538D-04-0.160D-03-0.383D-03 + Coeff-Com: 0.886D-03 0.391D-02 0.325D-04-0.304D-01-0.130D+00 0.116D+01 + Coeff: -0.109D-05 0.123D-04 0.721D-05-0.538D-04-0.160D-03-0.383D-03 + Coeff: 0.886D-03 0.391D-02 0.325D-04-0.304D-01-0.130D+00 0.116D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=3.39D-09 MaxDP=5.60D-08 DE=-1.14D-13 OVMax= 6.59D-08 + + Error on total polarization charges = 0.05732 + SCF Done: E(RwB97XD) = -228.635712062 A.U. after 12 cycles + Convg = 0.3390D-08 -V/T = 2.0036 + KE= 2.278104038622D+02 PE=-7.698974739088D+02 EE= 2.013458662569D+02 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 3.82 + (included in total energy above) + Leave Link 502 at Fri Aug 10 08:53:51 2018, MaxMem= 229376000 cpu: 102.4 + (Enter //home/renato/Gaussian09/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 256 + Leave Link 701 at Fri Aug 10 08:53:52 2018, MaxMem= 229376000 cpu: 3.9 + (Enter //home/renato/Gaussian09/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 10 08:53:52 2018, MaxMem= 229376000 cpu: 0.0 + (Enter //home/renato/Gaussian09/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 10 08:53:59 2018, MaxMem= 229376000 cpu: 21.1 + (Enter //home/renato/Gaussian09/g09/l716.exe) + Dipole = 2.39921335D+00-6.28412124D-02-2.84811376D-02 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000297436 -0.000984694 -0.012473814 + 2 6 -0.000043204 -0.000277453 0.003722851 + 3 1 -0.000025361 0.000135891 0.000207696 + 4 1 -0.000647936 0.000014002 -0.000144007 + 5 1 0.000621557 -0.000115032 0.000246892 + 6 8 -0.000375735 0.000860704 0.004075707 + 7 8 0.000173243 0.000366580 0.004364676 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012473814 RMS 0.003149182 + Leave Link 716 at Fri Aug 10 08:53:59 2018, MaxMem= 229376000 cpu: 0.1 + (Enter //home/renato/Gaussian09/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.003253351 RMS 0.001654701 + Search for a local minimum. + Step number 2 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16547D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -7.10D-05 DEPred=-4.30D-04 R= 1.65D-01 + Trust test= 1.65D-01 RLast= 1.09D-01 DXMaxT set to 3.00D-01 + ITU= 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00480 0.01372 0.07002 0.07400 0.15424 + Eigenvalues --- 0.16000 0.16284 0.22631 0.25006 0.25157 + Eigenvalues --- 0.30218 0.32720 0.33386 0.78241 0.79604 + RFO step: Lambda=-2.41621074D-03 EMin= 4.80400028D-03 + Quartic linear search produced a step of -0.45129. + Iteration 1 RMS(Cart)= 0.06474021 RMS(Int)= 0.00796549 + Iteration 2 RMS(Cart)= 0.00640507 RMS(Int)= 0.00559284 + Iteration 3 RMS(Cart)= 0.00002319 RMS(Int)= 0.00559280 + Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00559280 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.87604 -0.00014 -0.00030 0.00195 0.00165 2.87770 + R2 2.38203 0.00075 -0.00038 0.00340 0.00302 2.38505 + R3 2.38753 -0.00045 0.00045 -0.00374 -0.00328 2.38424 + R4 2.05978 0.00014 0.00958 -0.07140 -0.06182 1.99795 + R5 2.06556 -0.00011 0.01333 -0.09989 -0.08656 1.97900 + R6 2.06526 0.00045 0.01423 -0.10560 -0.09137 1.97389 + A1 2.06706 0.00028 0.00177 -0.00351 -0.01629 2.05077 + A2 2.04274 0.00011 -0.00136 0.01947 0.00356 2.04631 + A3 2.17075 0.00003 0.00076 0.00349 -0.01078 2.15998 + A4 1.95508 -0.00019 -0.00220 0.01548 0.01321 1.96829 + A5 1.91064 -0.00104 -0.00294 0.01764 0.01460 1.92524 + A6 1.91048 0.00100 -0.00146 0.01497 0.01342 1.92390 + A7 1.90687 0.00040 0.00262 -0.01898 -0.01644 1.89043 + A8 1.90714 -0.00028 0.00269 -0.02038 -0.01775 1.88938 + A9 1.87175 0.00013 0.00144 -0.00997 -0.00866 1.86310 + D1 0.03956 -0.00307 -0.01785 -0.13020 -0.14694 -0.10738 + D2 -2.07841 -0.00274 -0.01771 -0.12856 -0.14515 -2.22356 + D3 2.15777 -0.00287 -0.01691 -0.13543 -0.15127 2.00650 + D4 3.10675 0.00292 0.01795 0.14485 0.16170 -3.01474 + D5 0.98878 0.00325 0.01809 0.14648 0.16349 1.15227 + D6 -1.05823 0.00312 0.01889 0.13961 0.15737 -0.90086 + Item Value Threshold Converged? + Maximum Force 0.003253 0.000450 NO + RMS Force 0.001655 0.000300 NO + Maximum Displacement 0.173858 0.001800 NO + RMS Displacement 0.064236 0.001200 NO + Predicted change in Energy=-1.599511D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Fri Aug 10 08:53:59 2018, MaxMem= 229376000 cpu: 0.1 + (Enter //home/renato/Gaussian09/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.175350 -0.006032 -0.070555 + 2 6 0 1.345937 0.028604 -0.011889 + 3 1 0 1.732849 1.012488 -0.002213 + 4 1 0 1.752967 -0.476986 -0.833728 + 5 1 0 1.685759 -0.465024 0.843632 + 6 8 0 -0.787259 1.094107 0.019928 + 7 8 0 -0.732788 -1.130805 0.055952 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.522811 0.000000 + 3 H 2.164088 1.057271 0.000000 + 4 H 2.126649 1.047241 1.705976 0.000000 + 5 H 2.123708 1.044539 1.703148 1.678748 0.000000 + 6 O 1.262112 2.384709 2.521527 3.106414 3.037301 + 7 O 1.261688 2.381161 3.267485 2.719924 2.629272 + 6 7 + 6 O 0.000000 + 7 O 2.225870 0.000000 + Stoichiometry C2H3O2(1-) + Framework group C1[X(C2H3O2)] + Deg. of freedom 15 + Full point group C1 NOp 1 + RotChk: IX=1 Diff= 4.62D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.175064 -0.000633 0.077741 + 2 6 0 1.345191 -0.011600 -0.009774 + 3 1 0 1.746201 -0.989313 -0.042798 + 4 1 0 1.760195 0.486678 0.812544 + 5 1 0 1.661578 0.500793 -0.863246 + 6 8 0 -0.772414 -1.108182 -0.019397 + 7 8 0 -0.751178 1.117587 -0.019890 + --------------------------------------------------------------------- + Rotational constants (GHZ): 11.8623073 9.9702307 5.5976205 + Leave Link 202 at Fri Aug 10 08:53:59 2018, MaxMem= 229376000 cpu: 0.1 + (Enter //home/renato/Gaussian09/g09/l301.exe) + Standard basis: 6-311++G(d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 109 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 109 basis functions, 171 primitive gaussians, 113 cartesian basis functions + 16 alpha electrons 16 beta electrons + nuclear repulsion energy 112.6651819649 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + R6Disp: Dispersion energy = -0.0012343791 Hartrees. + Nuclear repulsion after empirical dispersion term = 112.6639475858 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 7. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: Karplus/York (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.850 1.000 -0.175064 -0.000633 0.077741 + 2 C 2 1.850 1.000 1.345191 -0.011600 -0.009774 + 3 H 3 1.200 1.000 1.746201 -0.989313 -0.042798 + 4 H 4 1.200 1.000 1.760195 0.486678 0.812544 + 5 H 5 1.200 1.000 1.661578 0.500793 -0.863246 + 6 O 6 1.520 1.000 -0.772414 -1.108182 -0.019397 + 7 O 7 1.520 1.000 -0.751178 1.117587 -0.019890 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 7 + GePol: Total number of spheres = 7 + GePol: Number of exposed spheres = 7 (100.00%) + GePol: Number of points = 610 + GePol: Average weight of points = 0.13 + GePol: Minimum weight of points = 0.76D-09 + GePol: Maximum weight of points = 0.21991 + GePol: Number of points with low weight = 22 + GePol: Fraction of low-weight points (<1% of avg) = 3.61% + GePol: Cavity surface area = 79.877 Ang**2 + GePol: Cavity volume = 56.553 Ang**3 + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + PCM non-electrostatic energy = 0.0061325422 Hartrees. + Nuclear repulsion after PCM non-electrostatic terms = 112.6700801279 Hartrees. + Leave Link 301 at Fri Aug 10 08:53:59 2018, MaxMem= 229376000 cpu: 0.2 + (Enter //home/renato/Gaussian09/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 109 RedAO= T NBF= 109 + NBsUse= 109 1.00D-06 NBFU= 109 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + NRdTot= 594 NPtTot= 159230 NUsed= 163492 NTot= 163524 + NSgBfM= 113 113 113 113 113 NAtAll= 7 7. + Leave Link 302 at Fri Aug 10 08:53:59 2018, MaxMem= 229376000 cpu: 1.0 + (Enter //home/renato/Gaussian09/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 10 08:54:00 2018, MaxMem= 229376000 cpu: 0.1 + (Enter //home/renato/Gaussian09/g09/l401.exe) + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (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) (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) (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. + Generating alternative initial guess. + Harris functional with IExCor= 4639 diagonalized for initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 + 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 + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -219.748659586779 + Leave Link 401 at Fri Aug 10 08:54:01 2018, MaxMem= 229376000 cpu: 4.6 + (Enter //home/renato/Gaussian09/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 70 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 163416 words used for storage of precomputed grid. + IEnd= 209613 IEndB= 209613 NGot= 229376000 MDV= 229184310 + LenX= 229184310 LenY= 229171100 + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + E= -228.613217413016 + DIIS: error= 9.37D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -228.613217413016 IErMin= 1 ErrMin= 9.37D-03 + ErrMax= 9.37D-03 EMaxC= 1.00D-01 BMatC= 1.02D-02 BMatP= 1.02D-02 + IDIUse=3 WtCom= 9.06D-01 WtEn= 9.37D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.388 Goal= None Shift= 0.000 + GapD= 0.388 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=1.42D-03 MaxDP=2.44D-02 OVMax= 3.31D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.01D-03 CP: 9.96D-01 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.627734104833 Delta-E= -0.014516691817 Rises=F Damp=F + DIIS: error= 2.19D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -228.627734104833 IErMin= 2 ErrMin= 2.19D-03 + ErrMax= 2.19D-03 EMaxC= 1.00D-01 BMatC= 5.77D-04 BMatP= 1.02D-02 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 + Coeff-Com: -0.924D-01 0.109D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.904D-01 0.109D+01 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=3.67D-04 MaxDP=6.86D-03 DE=-1.45D-02 OVMax= 1.42D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.85D-04 CP: 9.95D-01 1.18D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.628573520358 Delta-E= -0.000839415524 Rises=F Damp=F + DIIS: error= 1.46D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -228.628573520358 IErMin= 3 ErrMin= 1.46D-03 + ErrMax= 1.46D-03 EMaxC= 1.00D-01 BMatC= 2.37D-04 BMatP= 5.77D-04 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 + Coeff-Com: -0.782D-01 0.436D+00 0.642D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.771D-01 0.430D+00 0.647D+00 + Gap= 0.382 Goal= None Shift= 0.000 + RMSDP=1.10D-04 MaxDP=3.03D-03 DE=-8.39D-04 OVMax= 4.35D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 6.82D-05 CP: 9.95D-01 1.21D+00 8.93D-01 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.628780072188 Delta-E= -0.000206551831 Rises=F Damp=F + DIIS: error= 4.94D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -228.628780072188 IErMin= 4 ErrMin= 4.94D-04 + ErrMax= 4.94D-04 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 2.37D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.94D-03 + Coeff-Com: -0.182D-01 0.437D-01 0.240D+00 0.735D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.181D-01 0.435D-01 0.238D+00 0.736D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=4.78D-05 MaxDP=8.52D-04 DE=-2.07D-04 OVMax= 2.49D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.53D-05 CP: 9.95D-01 1.21D+00 1.01D+00 1.09D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.628804817424 Delta-E= -0.000024745235 Rises=F Damp=F + DIIS: error= 1.98D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -228.628804817424 IErMin= 5 ErrMin= 1.98D-04 + ErrMax= 1.98D-04 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 2.43D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 + Coeff-Com: 0.281D-02-0.430D-01 0.793D-02 0.296D+00 0.736D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.281D-02-0.429D-01 0.791D-02 0.295D+00 0.737D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=2.39D-05 MaxDP=2.90D-04 DE=-2.47D-05 OVMax= 1.54D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 8.96D-06 CP: 9.95D-01 1.21D+00 1.06D+00 1.24D+00 1.07D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.628810462497 Delta-E= -0.000005645073 Rises=F Damp=F + DIIS: error= 8.87D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -228.628810462497 IErMin= 6 ErrMin= 8.87D-05 + ErrMax= 8.87D-05 EMaxC= 1.00D-01 BMatC= 3.35D-07 BMatP= 3.74D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D-02-0.153D-01-0.310D-01-0.388D-01 0.142D+00 0.940D+00 + Coeff: 0.290D-02-0.153D-01-0.310D-01-0.388D-01 0.142D+00 0.940D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=1.36D-05 MaxDP=1.66D-04 DE=-5.65D-06 OVMax= 9.31D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.52D-06 CP: 9.94D-01 1.21D+00 1.08D+00 1.31D+00 1.28D+00 + CP: 1.31D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.628811475315 Delta-E= -0.000001012818 Rises=F Damp=F + DIIS: error= 3.88D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -228.628811475315 IErMin= 7 ErrMin= 3.88D-05 + ErrMax= 3.88D-05 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 3.35D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D-02-0.336D-03-0.176D-01-0.704D-01-0.484D-01 0.491D+00 + Coeff-Com: 0.645D+00 + Coeff: 0.102D-02-0.336D-03-0.176D-01-0.704D-01-0.484D-01 0.491D+00 + Coeff: 0.645D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=5.05D-06 MaxDP=6.23D-05 DE=-1.01D-06 OVMax= 3.39D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.77D-06 CP: 9.94D-01 1.21D+00 1.09D+00 1.33D+00 1.35D+00 + CP: 1.52D+00 1.04D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.628811678438 Delta-E= -0.000000203124 Rises=F Damp=F + DIIS: error= 1.27D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -228.628811678438 IErMin= 8 ErrMin= 1.27D-05 + ErrMax= 1.27D-05 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 1.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.454D-03 0.454D-02 0.229D-02-0.148D-01-0.523D-01-0.720D-01 + Coeff-Com: 0.207D+00 0.925D+00 + Coeff: -0.454D-03 0.454D-02 0.229D-02-0.148D-01-0.523D-01-0.720D-01 + Coeff: 0.207D+00 0.925D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=2.61D-06 MaxDP=3.33D-05 DE=-2.03D-07 OVMax= 1.83D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 5.37D-07 CP: 9.94D-01 1.21D+00 1.09D+00 1.34D+00 1.37D+00 + CP: 1.62D+00 1.34D+00 1.33D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.628811708542 Delta-E= -0.000000030104 Rises=F Damp=F + DIIS: error= 1.44D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -228.628811708542 IErMin= 9 ErrMin= 1.44D-06 + ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 3.02D-10 BMatP= 1.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.787D-04 0.413D-03 0.552D-03 0.858D-03-0.195D-02-0.231D-01 + Coeff-Com: -0.119D-01 0.622D-01 0.973D+00 + Coeff: -0.787D-04 0.413D-03 0.552D-03 0.858D-03-0.195D-02-0.231D-01 + Coeff: -0.119D-01 0.622D-01 0.973D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=6.21D-07 MaxDP=9.14D-06 DE=-3.01D-08 OVMax= 2.65D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.35D-07 CP: 9.94D-01 1.21D+00 1.09D+00 1.33D+00 1.37D+00 + CP: 1.63D+00 1.40D+00 1.48D+00 1.29D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.628811709435 Delta-E= -0.000000000893 Rises=F Damp=F + DIIS: error= 6.53D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -228.628811709435 IErMin=10 ErrMin= 6.53D-07 + ErrMax= 6.53D-07 EMaxC= 1.00D-01 BMatC= 5.87D-11 BMatP= 3.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.233D-04-0.334D-03-0.170D-03 0.155D-02 0.468D-02 0.334D-02 + Coeff-Com: -0.239D-01-0.863D-01 0.268D+00 0.833D+00 + Coeff: 0.233D-04-0.334D-03-0.170D-03 0.155D-02 0.468D-02 0.334D-02 + Coeff: -0.239D-01-0.863D-01 0.268D+00 0.833D+00 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=2.26D-07 MaxDP=4.43D-06 DE=-8.93D-10 OVMax= 5.72D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 4.76D-08 CP: 9.94D-01 1.21D+00 1.09D+00 1.33D+00 1.37D+00 + CP: 1.63D+00 1.42D+00 1.52D+00 1.43D+00 1.13D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.628811709537 Delta-E= -0.000000000102 Rises=F Damp=F + DIIS: error= 1.15D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -228.628811709537 IErMin=11 ErrMin= 1.15D-07 + ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 1.92D-12 BMatP= 5.87D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.676D-05-0.391D-04-0.379D-04 0.164D-04 0.313D-03 0.228D-02 + Coeff-Com: -0.367D-03-0.108D-01-0.673D-01 0.255D-01 0.105D+01 + Coeff: 0.676D-05-0.391D-04-0.379D-04 0.164D-04 0.313D-03 0.228D-02 + Coeff: -0.367D-03-0.108D-01-0.673D-01 0.255D-01 0.105D+01 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=7.29D-08 MaxDP=1.47D-06 DE=-1.02D-10 OVMax= 1.25D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 9.98D-09 CP: 9.94D-01 1.21D+00 1.09D+00 1.33D+00 1.37D+00 + CP: 1.63D+00 1.42D+00 1.53D+00 1.47D+00 1.28D+00 + CP: 1.31D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.628811709543 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 2.01D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -228.628811709543 IErMin=12 ErrMin= 2.01D-08 + ErrMax= 2.01D-08 EMaxC= 1.00D-01 BMatC= 4.14D-14 BMatP= 1.92D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.118D-05 0.118D-04 0.683D-05-0.418D-04-0.164D-03-0.372D-03 + Coeff-Com: 0.734D-03 0.383D-02 0.239D-02-0.293D-01-0.148D+00 0.117D+01 + Coeff: -0.118D-05 0.118D-04 0.683D-05-0.418D-04-0.164D-03-0.372D-03 + Coeff: 0.734D-03 0.383D-02 0.239D-02-0.293D-01-0.148D+00 0.117D+01 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=1.32D-08 MaxDP=2.27D-07 DE=-5.63D-12 OVMax= 2.54D-07 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.88D-09 CP: 9.94D-01 1.21D+00 1.09D+00 1.33D+00 1.37D+00 + CP: 1.63D+00 1.42D+00 1.53D+00 1.47D+00 1.30D+00 + CP: 1.40D+00 1.48D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.628811709543 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 3.62D-09 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -228.628811709543 IErMin=13 ErrMin= 3.62D-09 + ErrMax= 3.62D-09 EMaxC= 1.00D-01 BMatC= 1.50D-15 BMatP= 4.14D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.114D-06 0.215D-06 0.755D-06 0.349D-05 0.103D-05-0.696D-04 + Coeff-Com: -0.356D-04 0.153D-03 0.219D-02-0.995D-04-0.283D-01-0.396D-01 + Coeff-Com: 0.107D+01 + Coeff: -0.114D-06 0.215D-06 0.755D-06 0.349D-05 0.103D-05-0.696D-04 + Coeff: -0.356D-04 0.153D-03 0.219D-02-0.995D-04-0.283D-01-0.396D-01 + Coeff: 0.107D+01 + Gap= 0.383 Goal= None Shift= 0.000 + RMSDP=2.64D-09 MaxDP=4.35D-08 DE=-5.68D-13 OVMax= 4.82D-08 + + Error on total polarization charges = 0.05656 + SCF Done: E(RwB97XD) = -228.628811710 A.U. after 13 cycles + Convg = 0.2638D-08 -V/T = 2.0028 + KE= 2.279929106598D+02 PE=-7.711614241806D+02 EE= 2.018696216833D+02 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 3.85 + (included in total energy above) + Leave Link 502 at Fri Aug 10 08:54:35 2018, MaxMem= 229376000 cpu: 109.0 + (Enter //home/renato/Gaussian09/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 261 + Leave Link 701 at Fri Aug 10 08:54:36 2018, MaxMem= 229376000 cpu: 4.0 + (Enter //home/renato/Gaussian09/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 10 08:54:36 2018, MaxMem= 229376000 cpu: 0.1 + (Enter //home/renato/Gaussian09/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 10 08:54:44 2018, MaxMem= 229376000 cpu: 31.8 + (Enter //home/renato/Gaussian09/g09/l716.exe) + Dipole = 2.41850272D+00 4.97298058D-03 9.05851015D-02 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001825180 0.004001784 0.038538638 + 2 6 -0.026362469 0.009254181 -0.014670229 + 3 1 0.005932922 0.023571186 -0.000684867 + 4 1 0.013057318 -0.017248917 -0.027587198 + 5 1 0.007576262 -0.017849634 0.030518117 + 6 8 -0.001951378 0.001707215 -0.012757364 + 7 8 -0.000077835 -0.003435816 -0.013357097 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.038538638 RMS 0.016885905 + Leave Link 716 at Fri Aug 10 08:54:44 2018, MaxMem= 229376000 cpu: 0.2 + (Enter //home/renato/Gaussian09/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.035917637 RMS 0.013305417 + Search for a local minimum. + Step number 3 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .13305D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 3 2 + DE= 6.90D-03 DEPred=-1.60D-03 R=-4.31D+00 + Trust test=-4.31D+00 RLast= 4.06D-01 DXMaxT set to 1.50D-01 + ITU= -1 0 0 + Use linear search instead of GDIIS. + Quartic linear search produced a step of -0.85517. + Iteration 1 RMS(Cart)= 0.05470259 RMS(Int)= 0.00413729 + Iteration 2 RMS(Cart)= 0.00463648 RMS(Int)= 0.00070730 + Iteration 3 RMS(Cart)= 0.00001106 RMS(Int)= 0.00070724 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070724 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.87770 -0.00032 -0.00141 0.00000 -0.00141 2.87628 + R2 2.38505 0.00152 -0.00258 0.00000 -0.00258 2.38246 + R3 2.38424 0.00175 0.00281 0.00000 0.00281 2.38705 + R4 1.99795 0.02410 0.05287 0.00000 0.05287 2.05082 + R5 1.97900 0.03503 0.07402 0.00000 0.07402 2.05302 + R6 1.97389 0.03592 0.07814 0.00000 0.07814 2.05203 + A1 2.05077 0.00459 0.01393 0.00000 0.01580 2.06657 + A2 2.04631 -0.00034 -0.00304 0.00000 -0.00117 2.04513 + A3 2.15998 0.00001 0.00922 0.00000 0.01109 2.17106 + A4 1.96829 -0.00321 -0.01129 0.00000 -0.01128 1.95700 + A5 1.92524 0.00096 -0.01249 0.00000 -0.01247 1.91276 + A6 1.92390 -0.00530 -0.01147 0.00000 -0.01146 1.91244 + A7 1.89043 0.00172 0.01406 0.00000 0.01407 1.90450 + A8 1.88938 0.00400 0.01518 0.00000 0.01519 1.90458 + A9 1.86310 0.00227 0.00740 0.00000 0.00742 1.87052 + D1 -0.10738 0.00958 0.12566 0.00000 0.12567 0.01829 + D2 -2.22356 0.00888 0.12412 0.00000 0.12414 -2.09942 + D3 2.00650 0.00874 0.12936 0.00000 0.12938 2.13588 + D4 -3.01474 -0.00919 -0.13828 0.00000 -0.13830 3.13015 + D5 1.15227 -0.00988 -0.13981 0.00000 -0.13983 1.01244 + D6 -0.90086 -0.01002 -0.13458 0.00000 -0.13459 -1.03545 + Item Value Threshold Converged? + Maximum Force 0.035918 0.000450 NO + RMS Force 0.013305 0.000300 NO + Maximum Displacement 0.148796 0.001800 NO + RMS Displacement 0.054946 0.001200 NO + Predicted change in Energy=-3.243534D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Fri Aug 10 08:54:44 2018, MaxMem= 229376000 cpu: 0.1 + (Enter //home/renato/Gaussian09/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.175205 0.001129 0.008184 + 2 6 0 1.346534 0.031972 0.002281 + 3 1 0 1.734827 1.045318 -0.008757 + 4 1 0 1.718357 -0.501080 -0.868292 + 5 1 0 1.724288 -0.484213 0.879780 + 6 8 0 -0.797415 1.097271 -0.020199 + 7 8 0 -0.729270 -1.134045 0.008130 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.522063 0.000000 + 3 H 2.176888 1.085248 0.000000 + 4 H 2.146160 1.086413 1.769299 0.000000 + 5 H 2.145533 1.085887 1.768920 1.748164 0.000000 + 6 O 1.260745 2.394135 2.532801 3.098886 3.109669 + 7 O 1.263173 2.380880 3.289633 2.675750 2.683655 + 6 7 + 6 O 0.000000 + 7 O 2.232536 0.000000 + Stoichiometry C2H3O2(1-) + Framework group C1[X(C2H3O2)] + Deg. of freedom 15 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 3.93D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.174914 -0.001930 -0.009848 + 2 6 0 1.346753 -0.034848 0.001188 + 3 1 0 1.733716 -1.048763 0.000920 + 4 1 0 1.716078 0.486755 0.879723 + 5 1 0 1.728357 0.491805 -0.868390 + 6 8 0 -0.798615 -1.097523 0.002524 + 7 8 0 -0.727533 1.133881 0.002439 + --------------------------------------------------------------------- + Rotational constants (GHZ): 11.7596273 9.9278393 5.5659513 + Leave Link 202 at Fri Aug 10 08:54:44 2018, MaxMem= 229376000 cpu: 0.0 + (Enter //home/renato/Gaussian09/g09/l301.exe) + Standard basis: 6-311++G(d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 109 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 109 basis functions, 171 primitive gaussians, 113 cartesian basis functions + 16 alpha electrons 16 beta electrons + nuclear repulsion energy 112.1560578864 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + R6Disp: Dispersion energy = -0.0012732682 Hartrees. + Nuclear repulsion after empirical dispersion term = 112.1547846182 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 7. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: Karplus/York (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.850 1.000 -0.174914 -0.001930 -0.009848 + 2 C 2 1.850 1.000 1.346753 -0.034848 0.001188 + 3 H 3 1.200 1.000 1.733716 -1.048763 0.000920 + 4 H 4 1.200 1.000 1.716078 0.486755 0.879723 + 5 H 5 1.200 1.000 1.728357 0.491805 -0.868390 + 6 O 6 1.520 1.000 -0.798615 -1.097523 0.002524 + 7 O 7 1.520 1.000 -0.727533 1.133881 0.002439 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 7 + GePol: Total number of spheres = 7 + GePol: Number of exposed spheres = 7 (100.00%) + GePol: Number of points = 623 + GePol: Average weight of points = 0.13 + GePol: Minimum weight of points = 0.57D-06 + GePol: Maximum weight of points = 0.21991 + GePol: Number of points with low weight = 24 + GePol: Fraction of low-weight points (<1% of avg) = 3.85% + GePol: Cavity surface area = 80.596 Ang**2 + GePol: Cavity volume = 57.018 Ang**3 + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + PCM non-electrostatic energy = 0.0060714002 Hartrees. + Nuclear repulsion after PCM non-electrostatic terms = 112.1608560185 Hartrees. + Leave Link 301 at Fri Aug 10 08:54:44 2018, MaxMem= 229376000 cpu: 0.4 + (Enter //home/renato/Gaussian09/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 109 RedAO= T NBF= 109 + NBsUse= 109 1.00D-06 NBFU= 109 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + NRdTot= 594 NPtTot= 159230 NUsed= 163492 NTot= 163524 + NSgBfM= 113 113 113 113 113 NAtAll= 7 7. + Leave Link 302 at Fri Aug 10 08:54:45 2018, MaxMem= 229376000 cpu: 1.1 + (Enter //home/renato/Gaussian09/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 10 08:54:45 2018, MaxMem= 229376000 cpu: 0.2 + (Enter //home/renato/Gaussian09/g09/l401.exe) + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (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) (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) (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. + Generating alternative initial guess. + Harris functional with IExCor= 4639 diagonalized for initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 + 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 + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 4 NGrid= 0. + Petite list used in FoFCou. + Harris En= -219.757016266066 + Leave Link 401 at Fri Aug 10 08:54:46 2018, MaxMem= 229376000 cpu: 5.3 + (Enter //home/renato/Gaussian09/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 70 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 163416 words used for storage of precomputed grid. + IEnd= 209613 IEndB= 209613 NGot= 229376000 MDV= 229184310 + LenX= 229184310 LenY= 229171100 + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + E= -228.624467353616 + DIIS: error= 9.72D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -228.624467353616 IErMin= 1 ErrMin= 9.72D-03 + ErrMax= 9.72D-03 EMaxC= 1.00D-01 BMatC= 7.46D-03 BMatP= 7.46D-03 + IDIUse=3 WtCom= 9.03D-01 WtEn= 9.72D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.389 Goal= None Shift= 0.000 + GapD= 0.389 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=1.23D-03 MaxDP=2.08D-02 OVMax= 2.86D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 8.68D-04 CP: 9.97D-01 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635152524819 Delta-E= -0.010685171203 Rises=F Damp=F + DIIS: error= 2.07D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -228.635152524819 IErMin= 2 ErrMin= 2.07D-03 + ErrMax= 2.07D-03 EMaxC= 1.00D-01 BMatC= 3.81D-04 BMatP= 7.46D-03 + IDIUse=3 WtCom= 9.79D-01 WtEn= 2.07D-02 + Coeff-Com: -0.110D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.107D+00 0.111D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=3.04D-04 MaxDP=5.57D-03 DE=-1.07D-02 OVMax= 1.17D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.42D-04 CP: 9.96D-01 1.18D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635797820312 Delta-E= -0.000645295492 Rises=F Damp=F + DIIS: error= 9.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -228.635797820312 IErMin= 3 ErrMin= 9.88D-04 + ErrMax= 9.88D-04 EMaxC= 1.00D-01 BMatC= 9.03D-05 BMatP= 3.81D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.88D-03 + Coeff-Com: -0.683D-01 0.354D+00 0.714D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.676D-01 0.351D+00 0.717D+00 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=7.75D-05 MaxDP=2.72D-03 DE=-6.45D-04 OVMax= 3.61D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 5.09D-05 CP: 9.96D-01 1.21D+00 9.75D-01 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635899564579 Delta-E= -0.000101744268 Rises=F Damp=F + DIIS: error= 3.03D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -228.635899564579 IErMin= 4 ErrMin= 3.03D-04 + ErrMax= 3.03D-04 EMaxC= 1.00D-01 BMatC= 6.11D-06 BMatP= 9.03D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03 + Coeff-Com: -0.384D-02-0.318D-01 0.145D+00 0.891D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.383D-02-0.317D-01 0.144D+00 0.891D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=3.72D-05 MaxDP=5.16D-04 DE=-1.02D-04 OVMax= 2.29D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.37D-05 CP: 9.96D-01 1.21D+00 1.12D+00 1.20D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635911345306 Delta-E= -0.000011780727 Rises=F Damp=F + DIIS: error= 1.40D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -228.635911345306 IErMin= 5 ErrMin= 1.40D-04 + ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 6.11D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 + Coeff-Com: 0.343D-02-0.396D-01 0.195D-02 0.324D+00 0.710D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.342D-02-0.395D-01 0.195D-02 0.324D+00 0.711D+00 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=1.45D-05 MaxDP=2.24D-04 DE=-1.18D-05 OVMax= 9.23D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 6.23D-06 CP: 9.96D-01 1.21D+00 1.15D+00 1.32D+00 1.10D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635913214388 Delta-E= -0.000001869082 Rises=F Damp=F + DIIS: error= 6.96D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -228.635913214388 IErMin= 6 ErrMin= 6.96D-05 + ErrMax= 6.96D-05 EMaxC= 1.00D-01 BMatC= 3.76D-07 BMatP= 1.25D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.265D-02-0.111D-01-0.384D-01-0.873D-01 0.353D+00 0.781D+00 + Coeff: 0.265D-02-0.111D-01-0.384D-01-0.873D-01 0.353D+00 0.781D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=9.67D-06 MaxDP=1.22D-04 DE=-1.87D-06 OVMax= 6.83D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.28D-06 CP: 9.96D-01 1.20D+00 1.17D+00 1.39D+00 1.39D+00 + CP: 1.06D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635913885754 Delta-E= -0.000000671366 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -228.635913885754 IErMin= 7 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 3.76D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D-03 0.493D-02-0.583D-02-0.631D-01-0.404D-01 0.133D+00 + Coeff-Com: 0.972D+00 + Coeff: -0.122D-03 0.493D-02-0.583D-02-0.631D-01-0.404D-01 0.133D+00 + Coeff: 0.972D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=3.55D-06 MaxDP=4.85D-05 DE=-6.71D-07 OVMax= 2.71D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.00D-06 CP: 9.96D-01 1.20D+00 1.18D+00 1.41D+00 1.48D+00 + CP: 1.26D+00 1.36D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635913951929 Delta-E= -0.000000066175 Rises=F Damp=F + DIIS: error= 1.16D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -228.635913951929 IErMin= 8 ErrMin= 1.16D-05 + ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 9.90D-09 BMatP= 2.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.425D-03 0.432D-02 0.189D-02-0.235D-01-0.697D-01-0.317D-01 + Coeff-Com: 0.529D+00 0.590D+00 + Coeff: -0.425D-03 0.432D-02 0.189D-02-0.235D-01-0.697D-01-0.317D-01 + Coeff: 0.529D+00 0.590D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=9.61D-07 MaxDP=1.58D-05 DE=-6.62D-08 OVMax= 6.57D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 3.72D-07 CP: 9.96D-01 1.20D+00 1.18D+00 1.41D+00 1.49D+00 + CP: 1.30D+00 1.56D+00 9.99D-01 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635913961666 Delta-E= -0.000000009736 Rises=F Damp=F + DIIS: error= 1.58D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -228.635913961666 IErMin= 9 ErrMin= 1.58D-06 + ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 9.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.467D-04 0.830D-04 0.353D-03 0.234D-02-0.247D-02-0.129D-01 + Coeff-Com: -0.423D-01 0.604D-01 0.995D+00 + Coeff: -0.467D-04 0.830D-04 0.353D-03 0.234D-02-0.247D-02-0.129D-01 + Coeff: -0.423D-01 0.604D-01 0.995D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=4.81D-07 MaxDP=8.37D-06 DE=-9.74D-09 OVMax= 2.11D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.06D-07 CP: 9.96D-01 1.20D+00 1.17D+00 1.41D+00 1.49D+00 + CP: 1.31D+00 1.64D+00 1.17D+00 1.29D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635913962224 Delta-E= -0.000000000558 Rises=F Damp=F + DIIS: error= 5.63D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -228.635913962224 IErMin=10 ErrMin= 5.63D-07 + ErrMax= 5.63D-07 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 2.13D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.226D-04-0.304D-03-0.124D-03 0.218D-02 0.534D-02 0.527D-03 + Coeff-Com: -0.548D-01-0.356D-01 0.265D+00 0.818D+00 + Coeff: 0.226D-04-0.304D-03-0.124D-03 0.218D-02 0.534D-02 0.527D-03 + Coeff: -0.548D-01-0.356D-01 0.265D+00 0.818D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.51D-07 MaxDP=2.94D-06 DE=-5.58D-10 OVMax= 3.81D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 3.64D-08 CP: 9.96D-01 1.20D+00 1.17D+00 1.41D+00 1.49D+00 + CP: 1.31D+00 1.66D+00 1.21D+00 1.42D+00 1.18D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635913962272 Delta-E= -0.000000000048 Rises=F Damp=F + DIIS: error= 1.09D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -228.635913962272 IErMin=11 ErrMin= 1.09D-07 + ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 2.86D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.689D-05-0.430D-04-0.375D-04 0.621D-04 0.115D-02 0.151D-02 + Coeff-Com: -0.453D-02-0.115D-01-0.722D-01 0.116D+00 0.970D+00 + Coeff: 0.689D-05-0.430D-04-0.375D-04 0.621D-04 0.115D-02 0.151D-02 + Coeff: -0.453D-02-0.115D-01-0.722D-01 0.116D+00 0.970D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=5.77D-08 MaxDP=1.10D-06 DE=-4.81D-11 OVMax= 1.08D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 7.57D-09 CP: 9.96D-01 1.20D+00 1.17D+00 1.41D+00 1.49D+00 + CP: 1.31D+00 1.66D+00 1.22D+00 1.46D+00 1.36D+00 + CP: 1.26D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635913962277 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.62D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -228.635913962277 IErMin=12 ErrMin= 1.62D-08 + ErrMax= 1.62D-08 EMaxC= 1.00D-01 BMatC= 3.00D-14 BMatP= 1.75D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.124D-05 0.129D-04 0.533D-05-0.739D-04-0.315D-03-0.203D-03 + Coeff-Com: 0.243D-02 0.267D-02 0.535D-03-0.423D-01-0.139D+00 0.118D+01 + Coeff: -0.124D-05 0.129D-04 0.533D-05-0.739D-04-0.315D-03-0.203D-03 + Coeff: 0.243D-02 0.267D-02 0.535D-03-0.423D-01-0.139D+00 0.118D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.08D-08 MaxDP=1.89D-07 DE=-5.34D-12 OVMax= 2.14D-07 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.59D-09 CP: 9.96D-01 1.20D+00 1.17D+00 1.41D+00 1.49D+00 + CP: 1.31D+00 1.66D+00 1.22D+00 1.46D+00 1.40D+00 + CP: 1.37D+00 1.44D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.635913962277 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 2.41D-09 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=12 EnMin= -228.635913962277 IErMin=13 ErrMin= 2.41D-09 + ErrMax= 2.41D-09 EMaxC= 1.00D-01 BMatC= 8.91D-16 BMatP= 3.00D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.533D-07-0.241D-06 0.423D-06 0.744D-05-0.928D-05-0.350D-04 + Coeff-Com: -0.626D-04 0.852D-04 0.195D-02 0.189D-03-0.156D-01-0.950D-01 + Coeff-Com: 0.111D+01 + Coeff: -0.533D-07-0.241D-06 0.423D-06 0.744D-05-0.928D-05-0.350D-04 + Coeff: -0.626D-04 0.852D-04 0.195D-02 0.189D-03-0.156D-01-0.950D-01 + Coeff: 0.111D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.80D-09 MaxDP=2.87D-08 DE= 6.82D-13 OVMax= 3.82D-08 + + Error on total polarization charges = 0.05720 + SCF Done: E(RwB97XD) = -228.635913962 A.U. after 13 cycles + Convg = 0.1795D-08 -V/T = 2.0035 + KE= 2.278337850169D+02 PE=-7.700251363406D+02 EE= 2.013945813430D+02 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 3.81 + (included in total energy above) + Leave Link 502 at Fri Aug 10 08:55:27 2018, MaxMem= 229376000 cpu: 164.8 + (Enter //home/renato/Gaussian09/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 260 + Leave Link 701 at Fri Aug 10 08:55:29 2018, MaxMem= 229376000 cpu: 6.0 + (Enter //home/renato/Gaussian09/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 10 08:55:29 2018, MaxMem= 229376000 cpu: 0.2 + (Enter //home/renato/Gaussian09/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 10 08:55:41 2018, MaxMem= 229376000 cpu: 45.5 + (Enter //home/renato/Gaussian09/g09/l716.exe) + Dipole = 2.40461304D+00-5.27505388D-02-1.14250773D-02 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000168854 -0.000311538 -0.005004658 + 2 6 -0.003625594 0.000885936 0.001303750 + 3 1 0.000723438 0.003288614 0.000035092 + 4 1 0.000915035 -0.002288643 -0.003803512 + 5 1 0.001588860 -0.002413200 0.004109007 + 6 8 -0.000268414 0.000560137 0.001623463 + 7 8 0.000497820 0.000278693 0.001736857 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005004658 RMS 0.002228375 + Leave Link 716 at Fri Aug 10 08:55:41 2018, MaxMem= 229376000 cpu: 0.1 + (Enter //home/renato/Gaussian09/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.005007467 RMS 0.001796971 + Search for a local minimum. + Step number 4 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .17970D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 3 2 4 + ITU= 0 -1 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00480 0.06810 0.07376 0.07882 0.15996 + Eigenvalues --- 0.16096 0.16600 0.24933 0.25058 0.30122 + Eigenvalues --- 0.32716 0.33312 0.35034 0.78246 0.79580 + RFO step: Lambda=-2.79990122D-04 EMin= 4.80407183D-03 + Quartic linear search produced a step of 0.00256. + Iteration 1 RMS(Cart)= 0.00734106 RMS(Int)= 0.00007738 + Iteration 2 RMS(Cart)= 0.00006592 RMS(Int)= 0.00005460 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005460 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.87628 -0.00041 0.00000 -0.00088 -0.00088 2.87541 + R2 2.38246 0.00056 0.00000 0.00042 0.00042 2.38288 + R3 2.38705 -0.00045 0.00000 -0.00021 -0.00021 2.38684 + R4 2.05082 0.00335 -0.00002 0.00939 0.00937 2.06019 + R5 2.05302 0.00448 -0.00003 0.01331 0.01328 2.06630 + R6 2.05203 0.00501 -0.00003 0.01434 0.01430 2.06633 + A1 2.06657 0.00036 0.00000 0.00162 0.00147 2.06804 + A2 2.04513 -0.00058 0.00001 -0.00156 -0.00170 2.04343 + A3 2.17106 0.00029 0.00000 0.00079 0.00065 2.17171 + A4 1.95700 -0.00061 0.00000 -0.00332 -0.00332 1.95369 + A5 1.91276 -0.00079 0.00001 -0.00235 -0.00235 1.91042 + A6 1.91244 0.00010 0.00001 -0.00144 -0.00144 1.91100 + A7 1.90450 0.00061 -0.00001 0.00237 0.00236 1.90686 + A8 1.90458 0.00033 -0.00001 0.00250 0.00249 1.90707 + A9 1.87052 0.00043 0.00000 0.00253 0.00253 1.87304 + D1 0.01829 -0.00124 -0.00005 -0.01481 -0.01486 0.00343 + D2 -2.09942 -0.00105 -0.00005 -0.01399 -0.01404 -2.11346 + D3 2.13588 -0.00116 -0.00006 -0.01484 -0.01489 2.12099 + D4 3.13015 0.00114 0.00006 0.01522 0.01528 -3.13775 + D5 1.01244 0.00133 0.00006 0.01604 0.01610 1.02854 + D6 -1.03545 0.00122 0.00006 0.01519 0.01525 -1.02020 + Item Value Threshold Converged? + Maximum Force 0.005007 0.000450 NO + RMS Force 0.001797 0.000300 NO + Maximum Displacement 0.017082 0.001800 NO + RMS Displacement 0.007349 0.001200 NO + Predicted change in Energy=-1.403271D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Fri Aug 10 08:55:41 2018, MaxMem= 229376000 cpu: 0.0 + (Enter //home/renato/Gaussian09/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.174936 0.001920 -0.000856 + 2 6 0 1.346366 0.031952 0.000755 + 3 1 0 1.733642 1.051013 -0.008331 + 4 1 0 1.722210 -0.504451 -0.874814 + 5 1 0 1.720636 -0.488378 0.886659 + 6 8 0 -0.798167 1.098003 -0.015728 + 7 8 0 -0.727634 -1.133708 0.013441 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.521599 0.000000 + 3 H 2.177917 1.090207 0.000000 + 4 H 2.149274 1.093439 1.780559 0.000000 + 5 H 2.149713 1.093456 1.780703 1.761547 0.000000 + 6 O 1.260967 2.394944 2.532256 3.107763 3.110510 + 7 O 1.263064 2.379160 3.291103 2.680802 2.678243 + 6 7 + 6 O 0.000000 + 7 O 2.233016 0.000000 + Stoichiometry C2H3O2(1-) + Framework group C1[X(C2H3O2)] + Deg. of freedom 15 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 6.91D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.174905 -0.001738 0.000115 + 2 6 0 1.346209 -0.040158 -0.000069 + 3 1 0 1.727849 -1.061377 -0.003799 + 4 1 0 1.723895 0.482710 0.882864 + 5 1 0 1.724463 0.489589 -0.878669 + 6 8 0 -0.804188 -1.094460 -0.000041 + 7 8 0 -0.721316 1.137017 -0.000043 + --------------------------------------------------------------------- + Rotational constants (GHZ): 11.7450751 9.9282450 5.5655513 + Leave Link 202 at Fri Aug 10 08:55:41 2018, MaxMem= 229376000 cpu: 0.0 + (Enter //home/renato/Gaussian09/g09/l301.exe) + Standard basis: 6-311++G(d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 109 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 109 basis functions, 171 primitive gaussians, 113 cartesian basis functions + 16 alpha electrons 16 beta electrons + nuclear repulsion energy 112.0904649551 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + R6Disp: Dispersion energy = -0.0012802881 Hartrees. + Nuclear repulsion after empirical dispersion term = 112.0891846670 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 7. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: Karplus/York (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.850 1.000 -0.174905 -0.001738 0.000115 + 2 C 2 1.850 1.000 1.346209 -0.040158 -0.000069 + 3 H 3 1.200 1.000 1.727849 -1.061377 -0.003799 + 4 H 4 1.200 1.000 1.723895 0.482710 0.882864 + 5 H 5 1.200 1.000 1.724463 0.489589 -0.878669 + 6 O 6 1.520 1.000 -0.804188 -1.094460 -0.000041 + 7 O 7 1.520 1.000 -0.721316 1.137017 -0.000043 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 7 + GePol: Total number of spheres = 7 + GePol: Number of exposed spheres = 7 (100.00%) + GePol: Number of points = 622 + GePol: Average weight of points = 0.13 + GePol: Minimum weight of points = 0.22D-05 + GePol: Maximum weight of points = 0.21991 + GePol: Number of points with low weight = 25 + GePol: Fraction of low-weight points (<1% of avg) = 4.02% + GePol: Cavity surface area = 80.705 Ang**2 + GePol: Cavity volume = 57.090 Ang**3 + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + PCM non-electrostatic energy = 0.0060711290 Hartrees. + Nuclear repulsion after PCM non-electrostatic terms = 112.0952557960 Hartrees. + Leave Link 301 at Fri Aug 10 08:55:41 2018, MaxMem= 229376000 cpu: 0.3 + (Enter //home/renato/Gaussian09/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 109 RedAO= T NBF= 109 + NBsUse= 109 1.00D-06 NBFU= 109 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + NRdTot= 594 NPtTot= 159230 NUsed= 163492 NTot= 163524 + NSgBfM= 113 113 113 113 113 NAtAll= 7 7. + Leave Link 302 at Fri Aug 10 08:55:41 2018, MaxMem= 229376000 cpu: 1.0 + (Enter //home/renato/Gaussian09/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 10 08:55:41 2018, MaxMem= 229376000 cpu: 0.2 + (Enter //home/renato/Gaussian09/g09/l401.exe) + Initial guess read from the read-write file. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (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) (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) (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. + Leave Link 401 at Fri Aug 10 08:55:41 2018, MaxMem= 229376000 cpu: 0.7 + (Enter //home/renato/Gaussian09/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 70 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 163416 words used for storage of precomputed grid. + IEnd= 209613 IEndB= 209613 NGot= 229376000 MDV= 229184310 + LenX= 229184310 LenY= 229171100 + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + E= -228.635864714782 + DIIS: error= 1.12D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -228.635864714782 IErMin= 1 ErrMin= 1.12D-03 + ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 1.26D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.385 Goal= None Shift= 0.000 + GapD= 0.385 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=1.49D-04 MaxDP=2.42D-03 OVMax= 3.26D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.05D-04 CP: 1.00D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.636034546026 Delta-E= -0.000169831245 Rises=F Damp=F + DIIS: error= 2.31D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -228.636034546026 IErMin= 2 ErrMin= 2.31D-04 + ErrMax= 2.31D-04 EMaxC= 1.00D-01 BMatC= 7.26D-06 BMatP= 1.26D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 + Coeff-Com: -0.698D-01 0.107D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.697D-01 0.107D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=3.85D-05 MaxDP=9.75D-04 DE=-1.70D-04 OVMax= 1.38D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.09D-05 CP: 1.00D+00 1.17D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.636044065039 Delta-E= -0.000009519013 Rises=F Damp=F + DIIS: error= 1.75D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -228.636044065039 IErMin= 3 ErrMin= 1.75D-04 + ErrMax= 1.75D-04 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 7.26D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 + Coeff-Com: -0.702D-01 0.399D+00 0.671D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.701D-01 0.398D+00 0.672D+00 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=4.23D-04 DE=-9.52D-06 OVMax= 4.71D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 6.91D-06 CP: 1.00D+00 1.20D+00 8.80D-01 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.636046660510 Delta-E= -0.000002595471 Rises=F Damp=F + DIIS: error= 3.68D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -228.636046660510 IErMin= 4 ErrMin= 3.68D-05 + ErrMax= 3.68D-05 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 2.57D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D-01 0.171D-01 0.161D+00 0.834D+00 + Coeff: -0.120D-01 0.171D-01 0.161D+00 0.834D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=4.76D-06 MaxDP=6.87D-05 DE=-2.60D-06 OVMax= 2.57D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.22D-06 CP: 1.00D+00 1.20D+00 9.82D-01 1.19D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.636046839895 Delta-E= -0.000000179385 Rises=F Damp=F + DIIS: error= 2.40D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -228.636046839895 IErMin= 5 ErrMin= 2.40D-05 + ErrMax= 2.40D-05 EMaxC= 1.00D-01 BMatC= 4.81D-08 BMatP= 1.38D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.234D-02-0.407D-01-0.137D-03 0.404D+00 0.635D+00 + Coeff: 0.234D-02-0.407D-01-0.137D-03 0.404D+00 0.635D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=2.06D-06 MaxDP=3.36D-05 DE=-1.79D-07 OVMax= 1.19D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 8.38D-07 CP: 1.00D+00 1.20D+00 1.01D+00 1.33D+00 9.45D-01 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.636046891866 Delta-E= -0.000000051972 Rises=F Damp=F + DIIS: error= 9.68D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -228.636046891866 IErMin= 6 ErrMin= 9.68D-06 + ErrMax= 9.68D-06 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 4.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.224D-02-0.107D-01-0.256D-01-0.728D-01 0.987D-01 0.101D+01 + Coeff: 0.224D-02-0.107D-01-0.256D-01-0.728D-01 0.987D-01 0.101D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.36D-06 MaxDP=1.73D-05 DE=-5.20D-08 OVMax= 9.40D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.00D-07 CP: 1.00D+00 1.20D+00 1.03D+00 1.42D+00 1.16D+00 + CP: 1.33D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.636046901602 Delta-E= -0.000000009736 Rises=F Damp=F + DIIS: error= 2.75D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -228.636046901602 IErMin= 7 ErrMin= 2.75D-06 + ErrMax= 2.75D-06 EMaxC= 1.00D-01 BMatC= 6.62D-10 BMatP= 2.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.535D-03 0.121D-02-0.876D-02-0.728D-01-0.341D-01 0.378D+00 + Coeff-Com: 0.736D+00 + Coeff: 0.535D-03 0.121D-02-0.876D-02-0.728D-01-0.341D-01 0.378D+00 + Coeff: 0.736D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=3.86D-07 MaxDP=5.06D-06 DE=-9.74D-09 OVMax= 2.76D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.45D-07 CP: 1.00D+00 1.20D+00 1.04D+00 1.43D+00 1.21D+00 + CP: 1.50D+00 1.13D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.636046902719 Delta-E= -0.000000001117 Rises=F Damp=F + DIIS: error= 1.41D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -228.636046902719 IErMin= 8 ErrMin= 1.41D-06 + ErrMax= 1.41D-06 EMaxC= 1.00D-01 BMatC= 2.09D-10 BMatP= 6.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.370D-03 0.407D-02 0.271D-02-0.202D-01-0.479D-01-0.798D-01 + Coeff-Com: 0.400D+00 0.742D+00 + Coeff: -0.370D-03 0.407D-02 0.271D-02-0.202D-01-0.479D-01-0.798D-01 + Coeff: 0.400D+00 0.742D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.99D-07 MaxDP=2.67D-06 DE=-1.12D-09 OVMax= 1.49D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 5.27D-08 CP: 1.00D+00 1.20D+00 1.04D+00 1.44D+00 1.23D+00 + CP: 1.58D+00 1.43D+00 1.09D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.636046903007 Delta-E= -0.000000000287 Rises=F Damp=F + DIIS: error= 1.97D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -228.636046903007 IErMin= 9 ErrMin= 1.97D-07 + ErrMax= 1.97D-07 EMaxC= 1.00D-01 BMatC= 3.65D-12 BMatP= 2.09D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.796D-04 0.448D-03 0.567D-03 0.116D-02-0.349D-02-0.273D-01 + Coeff-Com: -0.245D-02 0.741D-01 0.957D+00 + Coeff: -0.796D-04 0.448D-03 0.567D-03 0.116D-02-0.349D-02-0.273D-01 + Coeff: -0.245D-02 0.741D-01 0.957D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=5.64D-08 MaxDP=8.17D-07 DE=-2.87D-10 OVMax= 2.87D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.56D-08 CP: 1.00D+00 1.20D+00 1.04D+00 1.43D+00 1.23D+00 + CP: 1.59D+00 1.50D+00 1.23D+00 1.29D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.636046903017 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 7.46D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -228.636046903017 IErMin=10 ErrMin= 7.46D-08 + ErrMax= 7.46D-08 EMaxC= 1.00D-01 BMatC= 6.28D-13 BMatP= 3.65D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.182D-04-0.291D-03-0.207D-03 0.204D-02 0.393D-02 0.380D-02 + Coeff-Com: -0.436D-01-0.643D-01 0.258D+00 0.841D+00 + Coeff: 0.182D-04-0.291D-03-0.207D-03 0.204D-02 0.393D-02 0.380D-02 + Coeff: -0.436D-01-0.643D-01 0.258D+00 0.841D+00 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=2.22D-08 MaxDP=4.01D-07 DE=-1.02D-11 OVMax= 7.03D-07 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 5.33D-09 CP: 1.00D+00 1.20D+00 1.04D+00 1.43D+00 1.23D+00 + CP: 1.59D+00 1.51D+00 1.27D+00 1.45D+00 1.19D+00 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + E= -228.636046903019 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.34D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -228.636046903019 IErMin=11 ErrMin= 1.34D-08 + ErrMax= 1.34D-08 EMaxC= 1.00D-01 BMatC= 2.35D-14 BMatP= 6.28D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.657D-05-0.428D-04-0.385D-04-0.220D-05 0.530D-03 0.266D-02 + Coeff-Com: -0.276D-02-0.999D-02-0.705D-01 0.356D-01 0.104D+01 + Coeff: 0.657D-05-0.428D-04-0.385D-04-0.220D-05 0.530D-03 0.266D-02 + Coeff: -0.276D-02-0.999D-02-0.705D-01 0.356D-01 0.104D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=8.23D-09 MaxDP=1.46D-07 DE=-1.88D-12 OVMax= 1.68D-07 + + Error on total polarization charges = 0.05733 + SCF Done: E(RwB97XD) = -228.636046903 A.U. after 11 cycles + Convg = 0.8226D-08 -V/T = 2.0036 + KE= 2.278083876257D+02 PE=-7.698750684128D+02 EE= 2.013353780881D+02 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 3.81 + (included in total energy above) + Leave Link 502 at Fri Aug 10 08:56:20 2018, MaxMem= 229376000 cpu: 155.1 + (Enter //home/renato/Gaussian09/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 258 + Leave Link 701 at Fri Aug 10 08:56:21 2018, MaxMem= 229376000 cpu: 4.5 + (Enter //home/renato/Gaussian09/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 10 08:56:22 2018, MaxMem= 229376000 cpu: 0.2 + (Enter //home/renato/Gaussian09/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 10 08:56:33 2018, MaxMem= 229376000 cpu: 46.2 + (Enter //home/renato/Gaussian09/g09/l716.exe) + Dipole = 2.40001713D+00-6.29399325D-02 4.73505515D-04 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000043473 -0.000393885 0.000129109 + 2 6 0.000124510 -0.000193514 -0.000012803 + 3 1 0.000037324 -0.000027523 -0.000001266 + 4 1 -0.000084055 0.000039875 0.000104740 + 5 1 -0.000112192 0.000058127 -0.000129665 + 6 8 -0.000004564 0.000254632 -0.000044279 + 7 8 0.000082450 0.000262287 -0.000045836 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000393885 RMS 0.000142409 + Leave Link 716 at Fri Aug 10 08:56:33 2018, MaxMem= 229376000 cpu: 0.2 + (Enter //home/renato/Gaussian09/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + Internal Forces: Max 0.000241566 RMS 0.000089843 + Search for a local minimum. + Step number 5 out of a maximum of 100 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .89843D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 3 2 4 5 + DE= -1.33D-04 DEPred=-1.40D-04 R= 9.47D-01 + SS= 1.41D+00 RLast= 4.33D-02 DXNew= 2.5227D-01 1.2998D-01 + Trust test= 9.47D-01 RLast= 4.33D-02 DXMaxT set to 1.50D-01 + ITU= 1 0 -1 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00480 0.06854 0.07389 0.08067 0.15993 + Eigenvalues --- 0.16062 0.16659 0.25006 0.25043 0.30208 + Eigenvalues --- 0.32719 0.33384 0.35876 0.78103 0.79393 + RFO step: Lambda=-2.48429049D-07 EMin= 4.80397476D-03 + Quartic linear search produced a step of -0.02540. + Iteration 1 RMS(Cart)= 0.00026618 RMS(Int)= 0.00000134 + Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000134 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.87541 -0.00004 0.00002 -0.00015 -0.00013 2.87528 + R2 2.38288 0.00019 -0.00001 0.00026 0.00025 2.38313 + R3 2.38684 -0.00024 0.00001 -0.00032 -0.00031 2.38653 + R4 2.06019 0.00001 -0.00024 0.00027 0.00003 2.06023 + R5 2.06630 -0.00015 -0.00034 -0.00011 -0.00044 2.06586 + R6 2.06633 -0.00018 -0.00036 -0.00018 -0.00055 2.06579 + A1 2.06804 -0.00007 -0.00004 -0.00023 -0.00027 2.06778 + A2 2.04343 0.00000 0.00004 -0.00004 0.00001 2.04344 + A3 2.17171 0.00006 -0.00002 0.00027 0.00026 2.17197 + A4 1.95369 -0.00001 0.00008 -0.00017 -0.00009 1.95360 + A5 1.91042 -0.00001 0.00006 -0.00017 -0.00011 1.91031 + A6 1.91100 -0.00004 0.00004 -0.00019 -0.00015 1.91085 + A7 1.90686 0.00001 -0.00006 0.00011 0.00005 1.90691 + A8 1.90707 0.00001 -0.00006 0.00009 0.00003 1.90709 + A9 1.87304 0.00003 -0.00006 0.00036 0.00029 1.87334 + D1 0.00343 0.00003 0.00038 -0.00006 0.00032 0.00375 + D2 -2.11346 0.00003 0.00036 0.00003 0.00039 -2.11307 + D3 2.12099 0.00002 0.00038 -0.00019 0.00018 2.12117 + D4 -3.13775 -0.00003 -0.00039 -0.00009 -0.00048 -3.13823 + D5 1.02854 -0.00003 -0.00041 0.00000 -0.00041 1.02813 + D6 -1.02020 -0.00004 -0.00039 -0.00022 -0.00061 -1.02081 + Item Value Threshold Converged? + Maximum Force 0.000242 0.000450 YES + RMS Force 0.000090 0.000300 YES + Maximum Displacement 0.000534 0.001800 YES + RMS Displacement 0.000266 0.001200 YES + Predicted change in Energy=-2.029541D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.5216 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.261 -DE/DX = 0.0002 ! + ! R3 R(1,7) 1.2631 -DE/DX = -0.0002 ! + ! R4 R(2,3) 1.0902 -DE/DX = 0.0 ! + ! R5 R(2,4) 1.0934 -DE/DX = -0.0001 ! + ! R6 R(2,5) 1.0935 -DE/DX = -0.0002 ! + ! A1 A(2,1,6) 118.4902 -DE/DX = -0.0001 ! + ! A2 A(2,1,7) 117.08 -DE/DX = 0.0 ! + ! A3 A(6,1,7) 124.4298 -DE/DX = 0.0001 ! + ! A4 A(1,2,3) 111.938 -DE/DX = 0.0 ! + ! A5 A(1,2,4) 109.4588 -DE/DX = 0.0 ! + ! A6 A(1,2,5) 109.4923 -DE/DX = 0.0 ! + ! A7 A(3,2,4) 109.2551 -DE/DX = 0.0 ! + ! A8 A(3,2,5) 109.2668 -DE/DX = 0.0 ! + ! A9 A(4,2,5) 107.3174 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 0.1967 -DE/DX = 0.0 ! + ! D2 D(6,1,2,4) -121.0924 -DE/DX = 0.0 ! + ! D3 D(6,1,2,5) 121.5236 -DE/DX = 0.0 ! + ! D4 D(7,1,2,3) -179.7798 -DE/DX = 0.0 ! + ! D5 D(7,1,2,4) 58.931 -DE/DX = 0.0 ! + ! D6 D(7,1,2,5) -58.4529 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 3 0.011 Angstoms. + Leave Link 103 at Fri Aug 10 08:56:33 2018, MaxMem= 229376000 cpu: 0.1 + (Enter //home/renato/Gaussian09/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.174936 0.001920 -0.000856 + 2 6 0 1.346366 0.031952 0.000755 + 3 1 0 1.733642 1.051013 -0.008331 + 4 1 0 1.722210 -0.504451 -0.874814 + 5 1 0 1.720636 -0.488378 0.886659 + 6 8 0 -0.798167 1.098003 -0.015728 + 7 8 0 -0.727634 -1.133708 0.013441 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.521599 0.000000 + 3 H 2.177917 1.090207 0.000000 + 4 H 2.149274 1.093439 1.780559 0.000000 + 5 H 2.149713 1.093456 1.780703 1.761547 0.000000 + 6 O 1.260967 2.394944 2.532256 3.107763 3.110510 + 7 O 1.263064 2.379160 3.291103 2.680802 2.678243 + 6 7 + 6 O 0.000000 + 7 O 2.233016 0.000000 + Stoichiometry C2H3O2(1-) + Framework group C1[X(C2H3O2)] + Deg. of freedom 15 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 5.39D-16 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.174905 -0.001738 0.000115 + 2 6 0 1.346209 -0.040158 -0.000069 + 3 1 0 1.727849 -1.061377 -0.003799 + 4 1 0 1.723895 0.482710 0.882864 + 5 1 0 1.724463 0.489589 -0.878669 + 6 8 0 -0.804188 -1.094460 -0.000041 + 7 8 0 -0.721316 1.137017 -0.000043 + --------------------------------------------------------------------- + Rotational constants (GHZ): 11.7450751 9.9282450 5.5655513 + Leave Link 202 at Fri Aug 10 08:56:33 2018, MaxMem= 229376000 cpu: 0.1 + (Enter //home/renato/Gaussian09/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.19532 -19.19361 -10.37861 -10.26261 -1.13692 + Alpha occ. eigenvalues -- -1.04300 -0.81080 -0.59658 -0.52384 -0.52228 + Alpha occ. eigenvalues -- -0.52216 -0.46400 -0.44097 -0.35003 -0.33921 + Alpha occ. eigenvalues -- -0.32929 + Alpha virt. eigenvalues -- 0.05518 0.08465 0.08866 0.09849 0.12214 + Alpha virt. eigenvalues -- 0.13258 0.14310 0.14380 0.16670 0.17186 + Alpha virt. eigenvalues -- 0.18552 0.19747 0.25840 0.27162 0.27302 + Alpha virt. eigenvalues -- 0.29915 0.30532 0.32198 0.33366 0.34943 + Alpha virt. eigenvalues -- 0.35469 0.37841 0.39177 0.41034 0.52804 + Alpha virt. eigenvalues -- 0.53408 0.53493 0.58427 0.64428 0.66182 + Alpha virt. eigenvalues -- 0.74219 0.75050 0.77888 0.80426 0.82362 + Alpha virt. eigenvalues -- 0.92166 0.95499 1.09921 1.15659 1.18594 + Alpha virt. eigenvalues -- 1.23517 1.24435 1.25510 1.28914 1.36761 + Alpha virt. eigenvalues -- 1.44764 1.54619 1.55289 1.60520 1.65277 + Alpha virt. eigenvalues -- 1.67116 1.68310 1.70980 1.83245 1.95011 + Alpha virt. eigenvalues -- 1.96034 1.96688 2.10054 2.21661 2.31863 + Alpha virt. eigenvalues -- 2.42335 2.56827 2.62294 2.64303 2.64507 + Alpha virt. eigenvalues -- 2.68879 2.78663 2.94049 2.94093 2.95989 + Alpha virt. eigenvalues -- 3.02639 3.02760 3.18387 3.32598 3.40117 + Alpha virt. eigenvalues -- 3.40328 3.45028 3.67064 3.76119 3.91160 + Alpha virt. eigenvalues -- 3.95361 4.16666 4.29920 5.13924 5.18445 + Alpha virt. eigenvalues -- 5.21483 5.30664 5.66107 5.97683 23.95036 + Alpha virt. eigenvalues -- 24.10784 50.06463 50.15948 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -19.19532 -19.19361 -10.37861 -10.26261 -1.13692 + 1 1 C 1S -0.00001 -0.00001 0.56371 -0.00058 -0.07556 + 2 2S 0.00005 0.00004 0.46318 -0.00050 -0.11649 + 3 2PX -0.00019 -0.00017 -0.00033 0.00049 -0.04594 + 4 2PY -0.00033 0.00033 0.00001 -0.00001 0.00068 + 5 2PZ 0.00000 0.00000 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0.00000 + 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 97 98 99 100 + 96 3PZ 0.29553 + 97 4S 0.00000 0.54916 + 98 4PX 0.00000 0.00000 0.30471 + 99 4PY 0.00000 0.00000 0.00000 0.16743 + 100 4PZ 0.17573 0.00000 0.00000 0.00000 0.26874 + 101 5S 0.00000 0.07745 0.00000 0.00000 0.00000 + 102 5PX 0.00000 0.00000 0.05720 0.00000 0.00000 + 103 5PY 0.00000 0.00000 0.00000 0.02266 0.00000 + 104 5PZ 0.01504 0.00000 0.00000 0.00000 0.04401 + 105 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 102 103 104 105 + 101 5S 0.04657 + 102 5PX 0.00000 0.02542 + 103 5PY 0.00000 0.00000 0.00888 + 104 5PZ 0.00000 0.00000 0.00000 0.01746 + 105 6D 0 0.00000 0.00000 0.00000 0.00000 0.00026 + 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 107 108 109 + 106 6D+1 0.00016 + 107 6D-1 0.00000 0.00068 + 108 6D+2 0.00000 0.00000 0.00070 + 109 6D-2 0.00000 0.00000 0.00000 0.00075 + Gross orbital populations: + 1 + 1 1 C 1S 1.10489 + 2 2S 0.88491 + 3 2PX 0.22609 + 4 2PY 0.23165 + 5 2PZ 0.13837 + 6 3S 0.78506 + 7 3PX 0.52513 + 8 3PY 0.48760 + 9 3PZ 0.36666 + 10 4S 0.32280 + 11 4PX 0.12546 + 12 4PY 0.01386 + 13 4PZ 0.22868 + 14 5S -0.03720 + 15 5PX 0.01084 + 16 5PY 0.02192 + 17 5PZ 0.02247 + 18 6D 0 0.00763 + 19 6D+1 0.01437 + 20 6D-1 0.05036 + 21 6D+2 0.08256 + 22 6D-2 0.06344 + 23 2 C 1S 1.10423 + 24 2S 0.88504 + 25 2PX 0.20911 + 26 2PY 0.22188 + 27 2PZ 0.21796 + 28 3S 0.73428 + 29 3PX 0.51017 + 30 3PY 0.52317 + 31 3PZ 0.52177 + 32 4S 0.51099 + 33 4PX 0.23337 + 34 4PY 0.35628 + 35 4PZ 0.36259 + 36 5S 0.15730 + 37 5PX -0.00714 + 38 5PY 0.00493 + 39 5PZ -0.01486 + 40 6D 0 0.00799 + 41 6D+1 0.00575 + 42 6D-1 0.00743 + 43 6D+2 0.01133 + 44 6D-2 0.00655 + 45 3 H 1S 0.27137 + 46 2S 0.47732 + 47 3S 0.05856 + 48 4S 0.01062 + 49 5PX 0.00547 + 50 5PY 0.01212 + 51 5PZ 0.00494 + 52 4 H 1S 0.26787 + 53 2S 0.47428 + 54 3S 0.04426 + 55 4S -0.00099 + 56 5PX 0.00609 + 57 5PY 0.00691 + 58 5PZ 0.01032 + 59 5 H 1S 0.26789 + 60 2S 0.47428 + 61 3S 0.04448 + 62 4S -0.00086 + 63 5PX 0.00609 + 64 5PY 0.00696 + 65 5PZ 0.01027 + 66 6 O 1S 1.08452 + 67 2S 0.90884 + 68 2PX 0.35205 + 69 2PY 0.31179 + 70 2PZ 0.30501 + 71 3S 0.99064 + 72 3PX 0.72672 + 73 3PY 0.65772 + 74 3PZ 0.64396 + 75 4S 0.85955 + 76 4PX 0.57308 + 77 4PY 0.43319 + 78 4PZ 0.58567 + 79 5S 0.04553 + 80 5PX 0.06362 + 81 5PY 0.03608 + 82 5PZ 0.06341 + 83 6D 0 0.00153 + 84 6D+1 0.00084 + 85 6D-1 0.00248 + 86 6D+2 0.00303 + 87 6D-2 0.00423 + 88 7 O 1S 1.08452 + 89 2S 0.90884 + 90 2PX 0.35515 + 91 2PY 0.30597 + 92 2PZ 0.30795 + 93 3S 0.98947 + 94 3PX 0.73165 + 95 3PY 0.64764 + 96 3PZ 0.64956 + 97 4S 0.85930 + 98 4PX 0.59664 + 99 4PY 0.41307 + 100 4PZ 0.58836 + 101 5S 0.03196 + 102 5PX 0.06626 + 103 5PY 0.03016 + 104 5PZ 0.06205 + 105 6D 0 0.00152 + 106 6D+1 0.00062 + 107 6D-1 0.00265 + 108 6D+2 0.00338 + 109 6D-2 0.00383 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.965586 0.188390 -0.056941 -0.037681 -0.037947 0.341258 + 2 C 0.188390 5.447067 0.405273 0.397698 0.397805 -0.130577 + 3 H -0.056941 0.405273 0.528756 -0.028687 -0.028767 0.006677 + 4 H -0.037681 0.397698 -0.028687 0.519472 -0.040084 0.001617 + 5 H -0.037947 0.397805 -0.028767 -0.040084 0.519882 0.001727 + 6 O 0.341258 -0.130577 0.006677 0.001617 0.001727 8.583920 + 7 O 0.314866 -0.135503 0.014081 -0.003583 -0.003503 -0.151126 + 7 + 1 C 0.314866 + 2 C -0.135503 + 3 H 0.014081 + 4 H -0.003583 + 5 H -0.003503 + 6 O -0.151126 + 7 O 8.605330 + Mulliken atomic charges: + 1 + 1 C 0.322469 + 2 C -0.570153 + 3 H 0.159607 + 4 H 0.191248 + 5 H 0.190887 + 6 O -0.653496 + 7 O -0.640562 + Sum of Mulliken atomic charges = -1.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.322469 + 2 C -0.028411 + 6 O -0.653496 + 7 O -0.640562 + Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 + Electronic spatial extent (au): = 255.1929 + Charge= -1.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 6.1002 Y= -0.1600 Z= 0.0012 Tot= 6.1023 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -30.3807 YY= -36.2903 ZZ= -24.8360 + XY= -0.1205 XZ= 0.0008 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.1217 YY= -5.7879 ZZ= 5.6663 + XY= -0.1205 XZ= 0.0008 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 6.8299 YYY= -1.5156 ZZZ= 0.0096 XYY= 8.8756 + XXY= 0.4863 XXZ= 0.0004 XZZ= 1.0928 YZZ= 0.7208 + YYZ= -0.0087 XYZ= -0.0002 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -183.8757 YYYY= -151.4439 ZZZZ= -31.8119 XXXY= -0.1424 + XXXZ= 0.0008 YYYX= -1.3604 YYYZ= 0.0001 ZZZX= 0.0179 + ZZZY= 0.0006 XXYY= -56.6280 XXZZ= -33.2418 YYZZ= -28.4990 + XXYZ= -0.0008 YYXZ= -0.0156 ZZXY= 1.4360 + N-N= 1.120952557960D+02 E-N=-7.698750693799D+02 KE= 2.278083876257D+02 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -19.195325 29.148568 + 2 O -19.193606 29.148661 + 3 O -10.378610 15.983078 + 4 O -10.262605 15.972904 + 5 O -1.136915 2.514440 + 6 O -1.043004 2.847522 + 7 O -0.810798 1.446082 + 8 O -0.596575 2.142137 + 9 O -0.523843 1.778147 + 10 O -0.522281 1.244210 + 11 O -0.522157 1.934365 + 12 O -0.464003 1.449088 + 13 O -0.440970 1.444997 + 14 O -0.350033 2.283210 + 15 O -0.339208 2.144193 + 16 O -0.329286 2.422592 + 17 V 0.055181 0.153423 + 18 V 0.084654 0.249834 + 19 V 0.088656 0.141018 + 20 V 0.098493 0.254913 + 21 V 0.122145 1.731271 + 22 V 0.132579 0.257059 + 23 V 0.143096 0.233378 + 24 V 0.143801 0.209682 + 25 V 0.166697 0.235428 + 26 V 0.171861 0.289303 + 27 V 0.185523 0.420780 + 28 V 0.197472 0.371616 + 29 V 0.258404 0.665431 + 30 V 0.271619 0.803220 + 31 V 0.273018 0.598319 + 32 V 0.299155 0.501671 + 33 V 0.305317 0.653286 + 34 V 0.321982 0.966356 + 35 V 0.333661 0.784010 + 36 V 0.349429 0.802983 + 37 V 0.354691 0.921029 + 38 V 0.378405 0.924774 + 39 V 0.391768 0.992242 + 40 V 0.410336 1.374529 + 41 V 0.528040 2.184867 + 42 V 0.534076 1.495847 + 43 V 0.534928 0.970053 + 44 V 0.584271 1.883313 + 45 V 0.644277 1.837892 + 46 V 0.661822 1.476836 + 47 V 0.742193 1.787681 + 48 V 0.750500 2.318890 + 49 V 0.778879 1.651831 + 50 V 0.804265 1.835379 + 51 V 0.823625 1.886834 + 52 V 0.921665 2.663230 + 53 V 0.954993 2.283195 + 54 V 1.099209 1.996292 + 55 V 1.156590 2.824006 + 56 V 1.185943 2.479992 + 57 V 1.235167 2.685447 + 58 V 1.244347 2.551927 + 59 V 1.255103 2.632160 + 60 V 1.289140 2.681754 + 61 V 1.367613 2.527440 + 62 V 1.447637 2.401158 + 63 V 1.546187 2.343693 + 64 V 1.552890 2.114961 + 65 V 1.605196 3.854516 + 66 V 1.652774 2.744337 + 67 V 1.671158 2.407042 + 68 V 1.683099 3.056956 + 69 V 1.709802 3.104487 + 70 V 1.832449 3.556207 + 71 V 1.950106 2.898167 + 72 V 1.960336 3.551158 + 73 V 1.966885 3.289869 + 74 V 2.100544 3.817221 + 75 V 2.216608 3.359575 + 76 V 2.318626 3.440166 + 77 V 2.423355 3.457987 + 78 V 2.568275 4.454650 + 79 V 2.622942 3.891659 + 80 V 2.643029 4.401468 + 81 V 2.645074 4.833863 + 82 V 2.688789 4.331926 + 83 V 2.786628 5.490272 + 84 V 2.940491 4.527325 + 85 V 2.940925 4.783770 + 86 V 2.959894 4.586729 + 87 V 3.026392 4.757122 + 88 V 3.027604 5.317179 + 89 V 3.183875 5.862273 + 90 V 3.325981 6.763648 + 91 V 3.401171 5.162691 + 92 V 3.403275 5.360804 + 93 V 3.450282 5.112885 + 94 V 3.670637 5.639919 + 95 V 3.761192 6.088852 + 96 V 3.911599 6.380091 + 97 V 3.953612 6.513410 + 98 V 4.166656 6.943942 + 99 V 4.299202 7.414905 + 100 V 5.139245 11.839367 + 101 V 5.184453 11.880096 + 102 V 5.214826 11.860605 + 103 V 5.306641 11.940569 + 104 V 5.661074 12.171498 + 105 V 5.976828 12.082086 + 106 V 23.950355 60.285230 + 107 V 24.107836 60.367117 + 108 V 50.064630 123.719710 + 109 V 50.159477 123.683223 + Total kinetic energy from orbitals= 2.278083876257D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Aug 10 08:56:34 2018, MaxMem= 229376000 cpu: 1.3 + (Enter //home/renato/Gaussian09/g09/l607.exe) + ******************************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 + + Analyzing the SCF density + + Job title: AcO-/AcO-.xyz + + Storage needed: 36199 in NPA, 47922 in NBO ( 229375685 available) + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ---------------------------------------------------------- + 1 C 1 S Cor( 1S) 1.99961 -10.26206 + 2 C 1 S Val( 2S) 0.77447 -0.08632 + 3 C 1 S Ryd( 3S) 0.00602 0.84404 + 4 C 1 S Ryd( 4S) 0.00016 1.95469 + 5 C 1 S Ryd( 5S) 0.00004 21.75508 + 6 C 1 px Val( 2p) 0.90613 -0.01501 + 7 C 1 px Ryd( 4p) 0.01202 1.23616 + 8 C 1 px Ryd( 3p) 0.00104 0.35950 + 9 C 1 px Ryd( 5p) 0.00016 2.44331 + 10 C 1 py Val( 2p) 0.74076 0.05457 + 11 C 1 py Ryd( 4p) 0.02151 1.06711 + 12 C 1 py Ryd( 3p) 0.00044 0.37233 + 13 C 1 py Ryd( 5p) 0.00008 2.80711 + 14 C 1 pz Val( 2p) 0.72552 -0.06504 + 15 C 1 pz Ryd( 4p) 0.00227 0.86029 + 16 C 1 pz Ryd( 3p) 0.00024 0.32865 + 17 C 1 pz Ryd( 5p) 0.00012 2.48536 + 18 C 1 dxy Ryd( 3d) 0.00376 2.64155 + 19 C 1 dxz Ryd( 3d) 0.00125 1.68287 + 20 C 1 dyz Ryd( 3d) 0.00529 1.72570 + 21 C 1 dx2y2 Ryd( 3d) 0.00488 2.62474 + 22 C 1 dz2 Ryd( 3d) 0.00046 2.05833 + + 23 C 2 S Cor( 1S) 1.99925 -10.12374 + 24 C 2 S Val( 2S) 1.12522 -0.26086 + 25 C 2 S Ryd( 4S) 0.00092 1.07466 + 26 C 2 S Ryd( 3S) 0.00002 0.68851 + 27 C 2 S Ryd( 5S) 0.00000 23.44106 + 28 C 2 px Val( 2p) 1.12109 -0.10164 + 29 C 2 px Ryd( 3p) 0.00144 0.62253 + 30 C 2 px Ryd( 4p) 0.00015 1.30215 + 31 C 2 px Ryd( 5p) 0.00004 2.22132 + 32 C 2 py Val( 2p) 1.22672 -0.09857 + 33 C 2 py Ryd( 3p) 0.00255 0.70725 + 34 C 2 py Ryd( 4p) 0.00010 1.29525 + 35 C 2 py Ryd( 5p) 0.00002 2.26367 + 36 C 2 pz Val( 2p) 1.22604 -0.10631 + 37 C 2 pz Ryd( 3p) 0.00041 0.62482 + 38 C 2 pz Ryd( 4p) 0.00007 1.32548 + 39 C 2 pz Ryd( 5p) 0.00002 2.16158 + 40 C 2 dxy Ryd( 3d) 0.00053 2.18133 + 41 C 2 dxz Ryd( 3d) 0.00032 2.00471 + 42 C 2 dyz Ryd( 3d) 0.00077 2.17815 + 43 C 2 dx2y2 Ryd( 3d) 0.00096 2.35827 + 44 C 2 dz2 Ryd( 3d) 0.00061 2.20184 + + 45 H 3 S Val( 1S) 0.78757 0.07475 + 46 H 3 S Ryd( 3S) 0.00074 0.73806 + 47 H 3 S Ryd( 2S) 0.00014 0.24429 + 48 H 3 S Ryd( 4S) 0.00012 2.19793 + 49 H 3 px Ryd( 2p) 0.00014 1.92834 + 50 H 3 py Ryd( 2p) 0.00031 2.67998 + 51 H 3 pz Ryd( 2p) 0.00007 1.82735 + + 52 H 4 S Val( 1S) 0.77395 0.07243 + 53 H 4 S Ryd( 2S) 0.00067 0.60670 + 54 H 4 S Ryd( 3S) 0.00015 1.21432 + 55 H 4 S Ryd( 4S) 0.00008 1.40109 + 56 H 4 px Ryd( 2p) 0.00021 1.92523 + 57 H 4 py Ryd( 2p) 0.00015 2.07092 + 58 H 4 pz Ryd( 2p) 0.00025 2.45878 + + 59 H 5 S Val( 1S) 0.77406 0.07243 + 60 H 5 S Ryd( 2S) 0.00068 0.60819 + 61 H 5 S Ryd( 3S) 0.00015 1.21384 + 62 H 5 S Ryd( 4S) 0.00008 1.39980 + 63 H 5 px Ryd( 2p) 0.00021 1.92558 + 64 H 5 py Ryd( 2p) 0.00015 2.07588 + 65 H 5 pz Ryd( 2p) 0.00024 2.45320 + + 66 O 6 S Cor( 1S) 1.99977 -18.95143 + 67 O 6 S Val( 2S) 1.72553 -0.94525 + 68 O 6 S Ryd( 3S) 0.00169 0.74997 + 69 O 6 S Ryd( 4S) 0.00020 1.55220 + 70 O 6 S Ryd( 5S) 0.00000 49.87723 + 71 O 6 px Val( 2p) 1.82964 -0.32937 + 72 O 6 px Ryd( 3p) 0.00357 0.62400 + 73 O 6 px Ryd( 4p) 0.00005 2.96123 + 74 O 6 px Ryd( 5p) 0.00002 3.33347 + 75 O 6 py Val( 2p) 1.66294 -0.33022 + 76 O 6 py Ryd( 3p) 0.00221 0.61893 + 77 O 6 py Ryd( 4p) 0.00008 2.88891 + 78 O 6 py Ryd( 5p) 0.00007 3.52238 + 79 O 6 pz Val( 2p) 1.63706 -0.30011 + 80 O 6 pz Ryd( 3p) 0.00123 0.55830 + 81 O 6 pz Ryd( 4p) 0.00003 2.82318 + 82 O 6 pz Ryd( 5p) 0.00001 3.27213 + 83 O 6 dxy Ryd( 3d) 0.00134 3.52935 + 84 O 6 dxz Ryd( 3d) 0.00037 3.01416 + 85 O 6 dyz Ryd( 3d) 0.00098 3.12722 + 86 O 6 dx2y2 Ryd( 3d) 0.00124 3.37044 + 87 O 6 dz2 Ryd( 3d) 0.00039 3.16728 + + 88 O 7 S Cor( 1S) 1.99978 -18.95096 + 89 O 7 S Val( 2S) 1.72668 -0.94463 + 90 O 7 S Ryd( 3S) 0.00152 0.72878 + 91 O 7 S Ryd( 4S) 0.00022 1.54849 + 92 O 7 S Ryd( 5S) 0.00000 49.89984 + 93 O 7 px Val( 2p) 1.84723 -0.32783 + 94 O 7 px Ryd( 3p) 0.00390 0.62360 + 95 O 7 px Ryd( 5p) 0.00005 4.03939 + 96 O 7 px Ryd( 4p) 0.00001 2.25140 + 97 O 7 py Val( 2p) 1.64089 -0.32896 + 98 O 7 py Ryd( 3p) 0.00216 0.62576 + 99 O 7 py Ryd( 5p) 0.00011 3.99368 + 100 O 7 py Ryd( 4p) 0.00006 2.41722 + 101 O 7 pz Val( 2p) 1.65007 -0.30068 + 102 O 7 pz Ryd( 3p) 0.00103 0.58204 + 103 O 7 pz Ryd( 5p) 0.00002 3.86060 + 104 O 7 pz Ryd( 4p) 0.00001 2.21911 + 105 O 7 dxy Ryd( 3d) 0.00126 3.47804 + 106 O 7 dxz Ryd( 3d) 0.00028 3.00179 + 107 O 7 dyz Ryd( 3d) 0.00103 3.14083 + 108 O 7 dx2y2 Ryd( 3d) 0.00129 3.41245 + 109 O 7 dz2 Ryd( 3d) 0.00039 3.17844 + + WARNING: Population inversion found on atom C 1 + Population inversion found on atom C 2 + Population inversion found on atom H 3 + Population inversion found on atom O 7 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + C 1 0.79378 1.99961 3.14688 0.05973 5.20622 + C 2 -0.70726 1.99925 4.69907 0.00893 6.70726 + H 3 0.21090 0.00000 0.78757 0.00152 0.78910 + H 4 0.22455 0.00000 0.77395 0.00150 0.77545 + H 5 0.22444 0.00000 0.77406 0.00151 0.77556 + O 6 -0.86843 1.99977 6.85518 0.01348 8.86843 + O 7 -0.87798 1.99978 6.86488 0.01332 8.87798 + ======================================================================= + * Total * -1.00000 7.99841 23.90159 0.10000 32.00000 + + Natural Population + -------------------------------------------------------- + Core 7.99841 ( 99.9802% of 8) + Valence 23.90159 ( 99.5899% of 24) + Natural Minimal Basis 31.90000 ( 99.6875% of 32) + Natural Rydberg Basis 0.10000 ( 0.3125% of 32) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + C 1 [core]2S( 0.77)2p( 2.37)3S( 0.01)3d( 0.02)4p( 0.04) + C 2 [core]2S( 1.13)2p( 3.57) + H 3 1S( 0.79) + H 4 1S( 0.77) + H 5 1S( 0.77) + O 6 [core]2S( 1.73)2p( 5.13)3p( 0.01) + O 7 [core]2S( 1.73)2p( 5.14)3p( 0.01) + + + 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 31.36786 0.63214 4 7 0 5 1 1 0.43 + 2(2) 1.90 31.35871 0.64129 4 7 0 5 1 1 0.44 + 3(3) 1.90 31.36786 0.63214 4 7 0 5 1 1 0.43 + 4(1) 1.80 31.36786 0.63214 4 7 0 5 1 1 0.43 + 5(2) 1.80 31.35871 0.64129 4 7 0 5 1 1 0.44 + 6(3) 1.80 31.36786 0.63214 4 7 0 5 1 1 0.43 + 7(1) 1.70 31.36786 0.63214 4 7 0 5 1 1 0.43 + 8(2) 1.70 31.35871 0.64129 4 7 0 5 1 1 0.44 + 9(3) 1.70 31.36786 0.63214 4 7 0 5 1 1 0.43 + 10(1) 1.60 31.01340 0.98660 4 6 0 6 0 1 0.44 + 11(2) 1.60 31.01340 0.98660 4 6 0 6 0 1 0.44 + 12(1) 1.50 31.01340 0.98660 4 6 0 6 0 1 0.44 + 13(2) 1.50 31.01340 0.98660 4 6 0 6 0 1 0.44 + 14(1) 1.90 31.36786 0.63214 4 7 0 5 1 1 0.43 + ----------------------------------------------------------------------------- + + Structure accepted: RESONANCE keyword permits strongly delocalized structure + + -------------------------------------------------------- + Core 7.99841 ( 99.980% of 8) + Valence Lewis 23.36945 ( 97.373% of 24) + ================== ============================ + Total Lewis 31.36786 ( 98.025% of 32) + ----------------------------------------------------- + Valence non-Lewis 0.55595 ( 1.737% of 32) + Rydberg non-Lewis 0.07620 ( 0.238% of 32) + ================== ============================ + Total non-Lewis 0.63214 ( 1.975% of 32) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + --------------------------------------------------------------------------------- + 1. (1.99328) BD ( 1) C 1 - C 2 + ( 47.69%) 0.6906* C 1 s( 35.82%)p 1.79( 64.13%)d 0.00( 0.05%) + 0.0001 0.5970 0.0433 0.0011 0.0024 + 0.8001 -0.0016 -0.0180 0.0025 -0.0289 + -0.0020 0.0000 0.0017 -0.0001 0.0000 + 0.0000 0.0000 -0.0019 0.0000 0.0000 + 0.0222 -0.0012 + ( 52.31%) 0.7233* C 2 s( 27.14%)p 2.68( 72.80%)d 0.00( 0.06%) + 0.0002 0.5210 -0.0067 -0.0007 0.0008 + -0.8531 0.0099 0.0012 0.0041 0.0036 + -0.0039 -0.0009 -0.0008 -0.0001 0.0000 + 0.0000 0.0000 -0.0016 0.0000 0.0000 + 0.0217 -0.0095 + 2. (1.99769) BD ( 1) C 1 - O 6 + ( 34.40%) 0.5865* C 1 s( 32.20%)p 2.10( 67.61%)d 0.01( 0.19%) + 0.0001 0.5667 -0.0300 -0.0021 -0.0020 + -0.4457 -0.0402 0.0001 0.0045 -0.6885 + -0.0421 0.0073 0.0050 -0.0007 0.0000 + 0.0000 0.0000 0.0353 0.0000 0.0000 + -0.0191 -0.0167 + ( 65.60%) 0.8099* O 6 s( 39.01%)p 1.56( 60.87%)d 0.00( 0.12%) + 0.0000 0.6242 -0.0210 -0.0005 0.0002 + 0.3894 -0.0127 -0.0011 0.0006 0.6754 + -0.0281 -0.0015 0.0002 -0.0005 0.0000 + 0.0000 0.0000 0.0261 0.0000 0.0000 + -0.0157 -0.0153 + 3. (1.99288) BD ( 2) C 1 - O 6 + ( 21.85%) 0.4674* C 1 s( 0.00%)p 1.00( 99.39%)d 0.01( 0.61%) + 0.0000 0.0013 0.0000 0.0000 0.0000 + -0.0008 -0.0001 0.0000 0.0000 0.0005 + 0.0000 0.0000 0.0000 0.9954 -0.0510 + 0.0180 0.0105 0.0000 -0.0380 -0.0680 + -0.0001 -0.0001 + ( 78.15%) 0.8840* O 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) + 0.0000 0.0003 0.0000 0.0000 0.0000 + 0.0003 0.0000 0.0000 0.0000 0.0002 + 0.0000 0.0000 0.0000 0.9996 -0.0028 + -0.0022 -0.0012 0.0000 0.0149 0.0249 + 0.0000 0.0000 + 4. (1.99731) BD ( 1) C 1 - O 7 + ( 34.39%) 0.5865* C 1 s( 32.05%)p 2.11( 67.76%)d 0.01( 0.19%) + 0.0001 0.5654 -0.0282 -0.0014 -0.0018 + -0.3938 -0.0379 -0.0014 0.0044 0.7204 + 0.0439 -0.0079 -0.0051 -0.0015 0.0001 + 0.0000 0.0000 -0.0318 0.0000 -0.0003 + -0.0240 -0.0178 + ( 65.61%) 0.8100* O 7 s( 38.87%)p 1.57( 61.02%)d 0.00( 0.11%) + 0.0000 0.6231 -0.0225 -0.0022 0.0002 + 0.3390 -0.0105 -0.0003 -0.0003 -0.7030 + 0.0292 0.0011 0.0002 -0.0040 0.0000 + 0.0000 0.0000 -0.0232 0.0000 0.0001 + -0.0193 -0.0153 + 5. (1.99091) BD ( 1) C 2 - H 3 + ( 60.61%) 0.7785* C 2 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) + -0.0001 0.5000 0.0014 -0.0016 -0.0003 + 0.3015 -0.0091 -0.0018 0.0016 -0.8114 + -0.0048 -0.0003 -0.0013 -0.0030 0.0000 + 0.0000 0.0000 -0.0127 0.0000 0.0001 + -0.0158 -0.0118 + ( 39.39%) 0.6276* H 3 s( 99.97%)p 0.00( 0.03%) + 0.9998 0.0004 0.0001 0.0003 -0.0057 + 0.0172 0.0001 + 6. (1.97846) BD ( 1) C 2 - H 4 + ( 61.02%) 0.7812* C 2 s( 23.92%)p 3.18( 76.02%)d 0.00( 0.06%) + -0.0001 0.4891 0.0006 0.0010 -0.0002 + 0.2999 -0.0106 0.0003 -0.0001 0.4100 + 0.0045 0.0004 0.0005 0.7085 0.0044 + 0.0014 0.0007 0.0070 0.0088 0.0174 + -0.0032 0.0119 + ( 38.98%) 0.6243* H 4 s( 99.97%)p 0.00( 0.03%) + 0.9998 0.0000 0.0004 -0.0001 -0.0066 + -0.0082 -0.0147 + 7. (1.97858) BD ( 1) C 2 - H 5 + ( 61.02%) 0.7812* C 2 s( 23.93%)p 3.18( 76.01%)d 0.00( 0.06%) + -0.0001 0.4892 0.0006 0.0009 -0.0002 + 0.3002 -0.0106 0.0002 -0.0001 0.4155 + 0.0046 0.0004 0.0005 -0.7051 -0.0043 + -0.0014 -0.0007 0.0071 -0.0088 -0.0175 + -0.0033 0.0117 + ( 38.98%) 0.6243* H 5 s( 99.97%)p 0.00( 0.03%) + 0.9998 0.0000 0.0004 -0.0001 -0.0065 + -0.0083 0.0146 + 8. (1.99961) CR ( 1) C 1 s(100.00%) + 1.0000 -0.0001 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 9. (1.99925) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0001 0.0000 0.0000 0.0000 + 0.0003 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 10. (1.99977) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0003 0.0000 0.0000 0.0000 + -0.0001 0.0000 0.0000 0.0000 -0.0003 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 11. (1.99977) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0003 0.0000 0.0000 0.0000 + -0.0001 0.0000 0.0000 0.0000 0.0003 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 12. (1.98001) LP ( 1) O 6 s( 61.01%)p 0.64( 38.98%)d 0.00( 0.01%) + -0.0005 0.7810 0.0121 0.0000 -0.0001 + -0.3100 0.0034 -0.0024 -0.0010 -0.5418 + 0.0072 -0.0041 -0.0017 0.0000 0.0000 + 0.0000 0.0000 -0.0078 0.0000 0.0000 + 0.0048 0.0062 + 13. (1.91599) LP ( 2) O 6 s( 0.01%)p99.99( 99.93%)d 4.38( 0.05%) + 0.0001 0.0016 0.0100 0.0044 0.0000 + -0.8664 -0.0146 0.0000 -0.0002 0.4984 + 0.0110 -0.0011 -0.0004 0.0002 0.0000 + 0.0000 0.0000 -0.0106 0.0000 0.0000 + -0.0205 -0.0004 + 14. (1.98043) LP ( 1) O 7 s( 61.16%)p 0.63( 38.83%)d 0.00( 0.01%) + -0.0004 0.7819 0.0126 0.0008 -0.0001 + -0.2745 0.0028 -0.0026 0.0003 0.5593 + -0.0077 0.0048 -0.0005 0.0000 0.0000 + 0.0000 0.0000 0.0069 0.0000 0.0000 + 0.0056 0.0060 + 15. (1.91256) LP ( 2) O 7 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) + 0.0001 -0.0033 0.0085 0.0031 0.0000 + -0.8990 -0.0164 0.0001 -0.0003 -0.4368 + -0.0109 0.0009 0.0004 0.0002 0.0000 + 0.0000 0.0000 0.0136 0.0000 0.0000 + -0.0188 -0.0004 + 16. (1.65136) LP ( 3) O 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) + 0.0000 0.0025 -0.0001 0.0000 0.0000 + 0.0015 0.0000 0.0000 0.0000 -0.0027 + 0.0001 0.0000 0.0000 0.9996 0.0022 + -0.0024 0.0002 -0.0001 0.0127 -0.0247 + -0.0001 -0.0001 + 17. (0.02095) RY*( 1) C 1 s( 0.03%)p99.99( 97.20%)d99.29( 2.77%) + 0.0000 0.0023 0.0160 0.0043 -0.0001 + -0.0026 0.0443 -0.0002 0.0023 -0.0674 + 0.9819 0.0361 0.0124 0.0000 0.0000 + 0.0000 0.0000 -0.1658 0.0000 -0.0003 + -0.0148 -0.0002 + 18. (0.01621) RY*( 2) C 1 s( 19.46%)p 3.40( 66.15%)d 0.74( 14.38%) + 0.0000 0.0437 0.4365 0.0405 -0.0239 + -0.0672 0.8023 -0.0862 0.0620 0.0031 + -0.0438 0.0000 0.0103 0.0000 0.0000 + 0.0000 0.0001 -0.0329 0.0001 0.0006 + 0.3721 0.0652 + 19. (0.00883) RY*( 3) C 1 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) + 0.0000 -0.0002 0.0004 -0.0001 0.0000 + 0.0001 0.0006 0.0002 0.0000 -0.0003 + -0.0004 -0.0005 0.0005 -0.0714 0.0026 + 0.0013 -0.0189 -0.0003 -0.1027 -0.9920 + -0.0003 -0.0001 + 20. (0.00434) RY*( 4) C 1 s( 13.29%)p 1.72( 22.84%)d 4.81( 63.87%) + 0.0000 0.0074 0.3377 -0.1371 0.0000 + 0.0081 0.2467 0.4060 -0.0333 0.0011 + -0.0129 0.0005 -0.0375 0.0000 0.0004 + 0.0001 -0.0002 0.0847 -0.0001 0.0006 + -0.7889 -0.0957 + 21. (0.00286) RY*( 5) C 1 s( 0.07%)p99.99( 14.92%)d99.99( 85.01%) + 0.0000 0.0008 -0.0026 0.0252 -0.0044 + 0.0012 -0.0001 0.0182 0.0183 0.0391 + 0.1455 0.3538 0.0269 0.0000 0.0000 + 0.0000 0.0000 0.9168 -0.0001 -0.0005 + 0.0964 0.0142 + 22. (0.00117) RY*( 6) C 1 s( 0.00%)p 1.00( 46.58%)d 1.15( 53.42%) + 0.0000 0.0000 0.0009 0.0017 -0.0003 + 0.0000 -0.0008 0.0006 0.0012 0.0000 + 0.0000 -0.0001 0.0000 0.0570 0.6656 + 0.0605 -0.1260 -0.0001 0.7270 -0.0751 + 0.0002 0.0009 + 23. (0.00025) RY*( 7) C 1 s( 63.95%)p 0.44( 28.26%)d 0.12( 7.79%) + 0.0000 -0.0160 0.7135 -0.3284 -0.1491 + -0.0337 -0.4506 -0.0706 -0.2703 0.0006 + 0.0125 0.0082 -0.0130 0.0000 0.0005 + 0.0001 0.0000 -0.0078 -0.0005 0.0000 + 0.2170 -0.1755 + 24. (0.00013) RY*( 8) C 1 s( 37.51%)p 1.20( 45.14%)d 0.46( 17.35%) + 0.0000 -0.0081 0.3858 0.4610 0.1171 + -0.0179 -0.2394 -0.2745 0.4924 -0.0019 + -0.0128 0.1508 -0.2303 -0.0001 -0.0018 + -0.0004 0.0003 -0.0503 -0.0010 -0.0001 + -0.1908 0.3669 + 25. (0.00005) RY*( 9) C 1 s( 5.28%)p16.30( 86.00%)d 1.65( 8.73%) + 26. (0.00002) RY*(10) C 1 s( 4.81%)p15.76( 75.89%)d 4.01( 19.30%) + 27. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) + 28. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) + 29. (0.00000) RY*(13) C 1 s( 93.72%)p 0.04( 3.77%)d 0.03( 2.51%) + 30. (0.00000) RY*(14) C 1 s( 17.34%)p 4.17( 72.35%)d 0.59( 10.30%) + 31. (0.00000) RY*(15) C 1 s( 9.23%)p 9.26( 85.46%)d 0.58( 5.31%) + 32. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 54.65%)d 0.83( 45.35%) + 33. (0.00000) RY*(17) C 1 s( 35.23%)p 0.07( 2.53%)d 1.77( 62.24%) + 34. (0.00248) RY*( 1) C 2 s( 0.07%)p99.99( 99.50%)d 5.76( 0.43%) + 0.0000 0.0002 0.0189 0.0195 0.0025 + -0.0055 0.0196 -0.0566 0.0133 -0.0071 + 0.9906 -0.0944 -0.0294 0.0000 -0.0007 + 0.0000 -0.0002 0.0371 -0.0001 0.0007 + -0.0511 -0.0175 + 35. (0.00187) RY*( 2) C 2 s( 46.40%)p 1.15( 53.38%)d 0.00( 0.22%) + 0.0000 -0.0056 0.6810 0.0126 0.0017 + -0.0172 -0.7244 -0.0908 0.0134 -0.0014 + -0.0011 0.0176 -0.0040 0.0000 -0.0004 + 0.0001 0.0000 0.0031 -0.0002 0.0000 + 0.0237 0.0397 + 36. (0.00050) RY*( 3) C 2 s( 0.00%)p 1.00( 79.56%)d 0.26( 20.44%) + 0.0000 0.0000 -0.0002 0.0012 0.0001 + 0.0001 -0.0001 0.0039 -0.0005 0.0000 + -0.0004 0.0004 0.0011 0.0084 -0.8389 + -0.2626 -0.1510 0.0008 -0.4372 0.1152 + 0.0028 -0.0007 + 37. (0.00030) RY*( 4) C 2 s( 0.01%)p99.99( 24.18%)d99.99( 75.81%) + 0.0000 -0.0006 -0.0033 0.0099 0.0017 + 0.0020 -0.0220 0.0205 0.0010 0.0144 + -0.0098 -0.4848 0.0740 0.0000 -0.0004 + -0.0005 0.0001 -0.8706 -0.0006 -0.0002 + 0.0054 -0.0136 + 38. (0.00019) RY*( 5) C 2 s( 5.31%)p12.69( 67.46%)d 5.12( 27.23%) + 0.0000 -0.0011 -0.0288 0.2281 0.0166 + 0.0120 -0.1071 0.7866 -0.0672 -0.0084 + 0.0554 -0.0847 -0.1711 -0.0002 0.0003 + 0.0057 -0.0015 0.0589 0.0075 0.0011 + 0.5184 0.0000 + 39. (0.00013) RY*( 6) C 2 s( 37.94%)p 1.28( 48.56%)d 0.36( 13.50%) + 0.0000 0.0078 0.5877 -0.1820 0.0275 + 0.0148 0.5681 -0.1320 -0.3765 -0.0011 + -0.0045 -0.0023 -0.0589 0.0000 0.0000 + 0.0006 0.0001 -0.0228 0.0000 -0.0007 + 0.3637 -0.0477 + 40. (0.00013) RY*( 7) C 2 s( 0.00%)p 1.00( 46.49%)d 1.15( 53.51%) + 0.0000 0.0000 -0.0001 0.0031 0.0003 + 0.0001 -0.0009 0.0057 -0.0009 -0.0001 + 0.0007 -0.0011 -0.0050 0.0163 0.3674 + -0.5098 0.2641 0.0011 -0.5998 -0.4187 + 0.0033 -0.0015 + 41. (0.00000) RY*( 8) C 2 s( 0.11%)p99.99( 76.55%)d99.99( 23.34%) + 42. (0.00000) RY*( 9) C 2 s( 0.25%)p99.99( 97.64%)d 8.36( 2.11%) + 43. (0.00000) RY*(10) C 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) + 44. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 62.62%)d 0.60( 37.38%) + 45. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 97.30%)d 0.03( 2.70%) + 46. (0.00000) RY*(13) C 2 s( 4.58%)p19.66( 90.12%)d 1.16( 5.30%) + 47. (0.00000) RY*(14) C 2 s( 83.94%)p 0.07( 5.50%)d 0.13( 10.56%) + 48. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 14.10%)d 6.09( 85.90%) + 49. (0.00000) RY*(16) C 2 s( 21.45%)p 1.71( 36.78%)d 1.95( 41.77%) + 50. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 0.44%)d99.99( 99.55%) + 51. (0.00075) RY*( 1) H 3 s( 99.01%)p 0.01( 0.99%) + -0.0020 0.9950 0.0031 -0.0009 -0.0683 + 0.0725 -0.0005 + 52. (0.00021) RY*( 2) H 3 s( 47.70%)p 1.10( 52.30%) + 0.0027 -0.0178 0.6770 0.1354 -0.6220 + -0.3690 -0.0016 + 53. (0.00012) RY*( 3) H 3 s( 97.21%)p 0.03( 2.79%) + 0.0023 0.0116 -0.3057 0.9373 -0.0317 + -0.1640 -0.0028 + 54. (0.00008) RY*( 4) H 3 s( 53.61%)p 0.87( 46.39%) + 55. (0.00007) RY*( 5) H 3 s( 0.00%)p 1.00(100.00%) + 56. (0.00003) RY*( 6) H 3 s( 2.51%)p38.86( 97.49%) + 57. (0.00069) RY*( 1) H 4 s( 97.41%)p 0.03( 2.59%) + -0.0023 0.9869 0.0141 0.0043 -0.1204 + -0.0969 -0.0447 + 58. (0.00026) RY*( 2) H 4 s( 39.37%)p 1.54( 60.63%) + -0.0015 -0.0878 0.6108 0.1136 -0.7407 + 0.0096 0.2400 + 59. (0.00012) RY*( 3) H 4 s( 9.53%)p 9.50( 90.47%) + -0.0013 0.0506 0.1526 0.2635 0.0000 + 0.7922 -0.5264 + 60. (0.00009) RY*( 4) H 4 s( 83.88%)p 0.19( 16.12%) + 61. (0.00005) RY*( 5) H 4 s( 66.98%)p 0.49( 33.02%) + 62. (0.00003) RY*( 6) H 4 s( 2.87%)p33.89( 97.13%) + 63. (0.00069) RY*( 1) H 5 s( 97.47%)p 0.03( 2.53%) + -0.0023 0.9872 0.0136 0.0041 -0.1179 + -0.0975 0.0434 + 64. (0.00026) RY*( 2) H 5 s( 39.29%)p 1.55( 60.71%) + -0.0015 -0.0857 0.6104 0.1140 -0.7410 + 0.0111 -0.2407 + 65. (0.00012) RY*( 3) H 5 s( 9.88%)p 9.12( 90.12%) + -0.0013 0.0511 0.1532 0.2697 0.0007 + 0.7863 0.5319 + 66. (0.00009) RY*( 4) H 5 s( 83.79%)p 0.19( 16.21%) + 67. (0.00005) RY*( 5) H 5 s( 66.72%)p 0.50( 33.28%) + 68. (0.00003) RY*( 6) H 5 s( 2.88%)p33.76( 97.12%) + 69. (0.00388) RY*( 1) O 6 s( 7.93%)p11.49( 91.13%)d 0.12( 0.95%) + 0.0000 0.0016 0.2766 0.0523 0.0015 + 0.0187 -0.8706 0.0580 -0.0406 -0.0030 + 0.3779 0.0700 -0.0168 0.0000 -0.0003 + -0.0001 0.0000 0.0249 0.0000 0.0000 + 0.0936 -0.0100 + 70. (0.00131) RY*( 2) O 6 s( 0.00%)p 1.00( 98.82%)d 0.01( 1.18%) + 0.0000 0.0000 0.0006 0.0002 0.0000 + 0.0000 -0.0003 0.0000 -0.0001 0.0000 + -0.0001 0.0000 0.0000 0.0056 0.9859 + 0.1212 -0.0388 0.0001 0.0032 -0.1087 + -0.0001 0.0000 + 71. (0.00066) RY*( 3) O 6 s( 48.91%)p 0.96( 47.01%)d 0.08( 4.08%) + 0.0000 -0.0045 0.5460 -0.4370 0.0056 + 0.0001 -0.1355 0.0891 0.0059 -0.0037 + -0.6487 0.1229 0.0887 0.0000 -0.0003 + -0.0004 0.0003 -0.1789 -0.0001 -0.0001 + -0.0932 -0.0058 + 72. (0.00014) RY*( 4) O 6 s( 21.55%)p 2.76( 59.49%)d 0.88( 18.95%) + 0.0000 0.0156 0.4379 0.1468 0.0445 + 0.0229 0.3609 0.3574 -0.0238 0.0306 + 0.4072 0.1394 0.3868 0.0000 -0.0001 + 0.0003 -0.0002 -0.3984 -0.0002 -0.0001 + 0.1741 0.0222 + 73. (0.00008) RY*( 5) O 6 s( 18.05%)p 3.60( 64.94%)d 0.94( 17.01%) + 74. (0.00004) RY*( 6) O 6 s( 50.73%)p 0.53( 26.82%)d 0.44( 22.45%) + 75. (0.00003) RY*( 7) O 6 s( 0.00%)p 1.00( 72.54%)d 0.38( 27.45%) + 76. (0.00001) RY*( 8) O 6 s( 9.01%)p10.10( 90.95%)d 0.01( 0.05%) + 77. (0.00000) RY*( 9) O 6 s( 2.78%)p34.84( 96.67%)d 0.20( 0.56%) + 78. (0.00000) RY*(10) O 6 s( 3.41%)p28.21( 96.27%)d 0.09( 0.32%) + 79. (0.00000) RY*(11) O 6 s( 99.53%)p 0.00( 0.41%)d 0.00( 0.05%) + 80. (0.00000) RY*(12) O 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) + 81. (0.00000) RY*(13) O 6 s( 16.81%)p 1.21( 20.36%)d 3.74( 62.84%) + 82. (0.00000) RY*(14) O 6 s( 0.00%)p 1.00( 15.42%)d 5.48( 84.58%) + 83. (0.00000) RY*(15) O 6 s( 0.00%)p 1.00( 13.30%)d 6.52( 86.70%) + 84. (0.00001) RY*(16) O 6 s( 17.29%)p 0.23( 3.91%)d 4.56( 78.79%) + 85. (0.00000) RY*(17) O 6 s( 3.96%)p 0.57( 2.26%)d23.67( 93.78%) + 86. (0.00390) RY*( 1) O 7 s( 4.45%)p21.25( 94.61%)d 0.21( 0.94%) + 0.0000 0.0016 0.2105 0.0142 0.0022 + 0.0189 -0.9123 0.0284 0.0385 0.0026 + -0.3240 -0.0736 -0.0282 0.0000 -0.0004 + -0.0001 0.0000 -0.0321 0.0000 0.0000 + 0.0908 -0.0092 + 87. (0.00107) RY*( 2) O 7 s( 0.00%)p 1.00( 97.99%)d 0.02( 2.01%) + 0.0000 0.0000 0.0006 0.0002 0.0000 + 0.0000 -0.0003 -0.0001 0.0000 0.0000 + 0.0001 0.0001 -0.0001 0.0013 0.9798 + 0.1171 0.0791 -0.0001 0.0242 0.1396 + -0.0001 0.0000 + 88. (0.00064) RY*( 3) O 7 s( 43.59%)p 1.17( 51.01%)d 0.12( 5.39%) + 0.0000 0.0049 -0.4011 0.5244 -0.0048 + 0.0023 0.1493 -0.1017 -0.0026 -0.0074 + -0.6646 0.1852 -0.0372 0.0000 0.0002 + 0.0002 0.0002 -0.2214 0.0001 -0.0001 + 0.0700 -0.0030 + 89. (0.00012) RY*( 4) O 7 s( 15.64%)p 3.92( 61.34%)d 1.47( 23.02%) + 0.0000 0.0156 0.3900 0.0388 0.0504 + 0.0215 0.2669 0.3304 0.1143 -0.0309 + -0.4189 -0.2662 0.4150 0.0000 0.0000 + 0.0003 0.0003 0.4377 -0.0003 0.0002 + 0.1915 0.0450 + 90. (0.00007) RY*( 5) O 7 s( 32.35%)p 1.93( 62.28%)d 0.17( 5.37%) + 91. (0.00003) RY*( 6) O 7 s( 61.74%)p 0.24( 14.95%)d 0.38( 23.31%) + 92. (0.00000) RY*( 7) O 7 s( 2.84%)p24.74( 70.33%)d 9.44( 26.83%) + 93. (0.00001) RY*( 8) O 7 s( 2.99%)p31.90( 95.25%)d 0.59( 1.77%) + 94. (0.00000) RY*( 9) O 7 s( 2.13%)p45.69( 97.12%)d 0.35( 0.75%) + 95. (0.00000) RY*(10) O 7 s( 99.49%)p 0.00( 0.47%)d 0.00( 0.04%) + 96. (0.00000) RY*(11) O 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) + 97. (0.00000) RY*(12) O 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) + 98. (0.00000) RY*(13) O 7 s( 29.89%)p 1.48( 44.12%)d 0.87( 25.98%) + 99. (0.00001) RY*(14) O 7 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) + 100. (0.00000) RY*(15) O 7 s( 0.00%)p 1.00( 2.01%)d48.74( 97.99%) + 101. (0.00001) RY*(16) O 7 s( 2.33%)p 3.02( 7.05%)d38.81( 90.62%) + 102. (0.00000) RY*(17) O 7 s( 2.51%)p 0.68( 1.70%)d38.18( 95.79%) + 103. (0.06700) BD*( 1) C 1 - C 2 + ( 52.31%) 0.7233* C 1 s( 35.82%)p 1.79( 64.13%)d 0.00( 0.05%) + 0.0001 0.5970 0.0433 0.0011 0.0024 + 0.8001 -0.0016 -0.0180 0.0025 -0.0289 + -0.0020 0.0000 0.0017 -0.0001 0.0000 + 0.0000 0.0000 -0.0019 0.0000 0.0000 + 0.0222 -0.0012 + ( 47.69%) -0.6906* C 2 s( 27.14%)p 2.68( 72.80%)d 0.00( 0.06%) + 0.0002 0.5210 -0.0067 -0.0007 0.0008 + -0.8531 0.0099 0.0012 0.0041 0.0036 + -0.0039 -0.0009 -0.0008 -0.0001 0.0000 + 0.0000 0.0000 -0.0016 0.0000 0.0000 + 0.0217 -0.0095 + 104. (0.05142) BD*( 1) C 1 - O 6 + ( 65.60%) 0.8099* C 1 s( 32.20%)p 2.10( 67.61%)d 0.01( 0.19%) + 0.0001 0.5667 -0.0300 -0.0021 -0.0020 + -0.4457 -0.0402 0.0001 0.0045 -0.6885 + -0.0421 0.0073 0.0050 -0.0007 0.0000 + 0.0000 0.0000 0.0353 0.0000 0.0000 + -0.0191 -0.0167 + ( 34.40%) -0.5865* O 6 s( 39.01%)p 1.56( 60.87%)d 0.00( 0.12%) + 0.0000 0.6242 -0.0210 -0.0005 0.0002 + 0.3894 -0.0127 -0.0011 0.0006 0.6754 + -0.0281 -0.0015 0.0002 -0.0005 0.0000 + 0.0000 0.0000 0.0261 0.0000 0.0000 + -0.0157 -0.0153 + 105. (0.37017) BD*( 2) C 1 - O 6 + ( 78.15%) 0.8840* C 1 s( 0.00%)p 1.00( 99.39%)d 0.01( 0.61%) + 0.0000 0.0013 0.0000 0.0000 0.0000 + -0.0008 -0.0001 0.0000 0.0000 0.0005 + 0.0000 0.0000 0.0000 0.9954 -0.0510 + 0.0180 0.0105 0.0000 -0.0380 -0.0680 + -0.0001 -0.0001 + ( 21.85%) -0.4674* O 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) + 0.0000 0.0003 0.0000 0.0000 0.0000 + 0.0003 0.0000 0.0000 0.0000 0.0002 + 0.0000 0.0000 0.0000 0.9996 -0.0028 + -0.0022 -0.0012 0.0000 0.0149 0.0249 + 0.0000 0.0000 + 106. (0.05119) BD*( 1) C 1 - O 7 + ( 65.61%) 0.8100* C 1 s( 32.05%)p 2.11( 67.76%)d 0.01( 0.19%) + 0.0001 0.5654 -0.0282 -0.0014 -0.0018 + -0.3938 -0.0379 -0.0014 0.0044 0.7204 + 0.0439 -0.0079 -0.0051 -0.0015 0.0001 + 0.0000 0.0000 -0.0318 0.0000 -0.0003 + -0.0240 -0.0178 + ( 34.39%) -0.5865* O 7 s( 38.87%)p 1.57( 61.02%)d 0.00( 0.11%) + 0.0000 0.6231 -0.0225 -0.0022 0.0002 + 0.3390 -0.0105 -0.0003 -0.0003 -0.7030 + 0.0292 0.0011 0.0002 -0.0040 0.0000 + 0.0000 0.0000 -0.0232 0.0000 0.0001 + -0.0193 -0.0153 + 107. (0.00600) BD*( 1) C 2 - H 3 + ( 39.39%) 0.6276* C 2 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) + 0.0001 -0.5000 -0.0014 0.0016 0.0003 + -0.3015 0.0091 0.0018 -0.0016 0.8114 + 0.0048 0.0003 0.0013 0.0030 0.0000 + 0.0000 0.0000 0.0127 0.0000 -0.0001 + 0.0158 0.0118 + ( 60.61%) -0.7785* H 3 s( 99.97%)p 0.00( 0.03%) + -0.9998 -0.0004 -0.0001 -0.0003 0.0057 + -0.0172 -0.0001 + 108. (0.00508) BD*( 1) C 2 - H 4 + ( 38.98%) 0.6243* C 2 s( 23.92%)p 3.18( 76.02%)d 0.00( 0.06%) + 0.0001 -0.4891 -0.0006 -0.0010 0.0002 + -0.2999 0.0106 -0.0003 0.0001 -0.4100 + -0.0045 -0.0004 -0.0005 -0.7085 -0.0044 + -0.0014 -0.0007 -0.0070 -0.0088 -0.0174 + 0.0032 -0.0119 + ( 61.02%) -0.7812* H 4 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0000 -0.0004 0.0001 0.0066 + 0.0082 0.0147 + 109. (0.00509) BD*( 1) C 2 - H 5 + ( 38.98%) 0.6243* C 2 s( 23.93%)p 3.18( 76.01%)d 0.00( 0.06%) + 0.0001 -0.4892 -0.0006 -0.0009 0.0002 + -0.3002 0.0106 -0.0002 0.0001 -0.4155 + -0.0046 -0.0004 -0.0005 0.7051 0.0043 + 0.0014 0.0007 -0.0071 0.0088 0.0175 + 0.0033 -0.0117 + ( 61.02%) -0.7812* H 5 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0000 -0.0004 0.0001 0.0065 + 0.0083 -0.0146 + + + 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 - C 2 90.0 358.6 -- -- -- 90.0 180.1 1.6 + 2. BD ( 1) C 1 - O 6 90.0 240.1 90.0 236.2 3.9 -- -- -- + 3. BD ( 2) C 1 - O 6 90.0 240.1 0.1 146.8 90.0 0.0 0.0 90.0 + 4. BD ( 1) C 1 - O 7 90.0 115.6 90.1 119.7 4.1 -- -- -- + 6. BD ( 1) C 2 - H 4 36.1 54.2 35.3 55.1 1.0 -- -- -- + 7. BD ( 1) C 2 - H 5 143.5 54.5 144.3 55.5 1.0 -- -- -- + 12. LP ( 1) O 6 -- -- 90.0 240.2 -- -- -- -- + 13. LP ( 2) O 6 -- -- 90.0 150.0 -- -- -- -- + 14. LP ( 1) O 7 -- -- 90.0 116.2 -- -- -- -- + 15. LP ( 2) O 7 -- -- 90.0 206.0 -- -- -- -- + 16. LP ( 3) O 7 -- -- 0.2 299.6 -- -- -- -- + 105. BD*( 2) C 1 - O 6 90.0 240.1 0.1 146.8 90.0 0.0 0.0 90.0 + + + Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis + + Threshold for printing: 0.50 kcal/mol + E(2) E(j)-E(i) F(i,j) + Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. + =================================================================================================== + + within unit 1 + 1. BD ( 1) C 1 - C 2 / 69. RY*( 1) O 6 1.69 1.34 0.043 + 1. BD ( 1) C 1 - C 2 / 86. RY*( 1) O 7 1.77 1.35 0.044 + 2. BD ( 1) C 1 - O 6 / 17. RY*( 1) C 1 0.87 2.15 0.039 + 2. BD ( 1) C 1 - O 6 /106. BD*( 1) C 1 - O 7 0.78 1.73 0.033 + 3. BD ( 2) C 1 - O 6 / 87. RY*( 2) O 7 0.72 1.13 0.026 + 3. BD ( 2) C 1 - O 6 /105. BD*( 2) C 1 - O 6 1.39 0.50 0.026 + 3. BD ( 2) C 1 - O 6 /108. BD*( 1) C 2 - H 4 1.37 0.94 0.032 + 3. BD ( 2) C 1 - O 6 /109. BD*( 1) C 2 - H 5 1.36 0.94 0.032 + 4. BD ( 1) C 1 - O 7 / 17. RY*( 1) C 1 0.80 2.15 0.037 + 4. BD ( 1) C 1 - O 7 / 34. RY*( 1) C 2 0.64 1.86 0.031 + 4. BD ( 1) C 1 - O 7 /104. BD*( 1) C 1 - O 6 0.77 1.73 0.033 + 4. BD ( 1) C 1 - O 7 /107. BD*( 1) C 2 - H 3 0.53 1.59 0.026 + 5. BD ( 1) C 2 - H 3 /104. BD*( 1) C 1 - O 6 0.67 1.23 0.026 + 5. BD ( 1) C 2 - H 3 /106. BD*( 1) C 1 - O 7 4.60 1.23 0.068 + 6. BD ( 1) C 2 - H 4 / 22. RY*( 6) C 1 0.52 1.78 0.027 + 6. BD ( 1) C 2 - H 4 /104. BD*( 1) C 1 - O 6 2.10 1.23 0.046 + 6. BD ( 1) C 2 - H 4 /105. BD*( 2) C 1 - O 6 5.58 0.65 0.059 + 7. BD ( 1) C 2 - H 5 / 22. RY*( 6) C 1 0.51 1.78 0.027 + 7. BD ( 1) C 2 - H 5 /104. BD*( 1) C 1 - O 6 2.12 1.23 0.046 + 7. BD ( 1) C 2 - H 5 /105. BD*( 2) C 1 - O 6 5.53 0.65 0.059 + 8. CR ( 1) C 1 / 35. RY*( 2) C 2 0.77 11.13 0.083 + 9. CR ( 1) C 2 / 18. RY*( 2) C 1 1.13 11.27 0.101 + 9. CR ( 1) C 2 / 23. RY*( 7) C 1 0.67 13.51 0.085 + 9. CR ( 1) C 2 / 51. RY*( 1) H 3 0.53 10.89 0.068 + 10. CR ( 1) O 6 / 17. RY*( 1) C 1 4.21 20.02 0.260 + 10. CR ( 1) O 6 / 18. RY*( 2) C 1 1.75 20.09 0.168 + 10. CR ( 1) O 6 /106. BD*( 1) C 1 - O 7 0.62 19.60 0.100 + 11. CR ( 1) O 7 / 17. RY*( 1) C 1 3.97 20.02 0.253 + 11. CR ( 1) O 7 / 18. RY*( 2) C 1 1.87 20.09 0.174 + 11. CR ( 1) O 7 /104. BD*( 1) C 1 - O 6 0.62 19.60 0.100 + 12. LP ( 1) O 6 / 17. RY*( 1) C 1 11.80 1.86 0.132 + 12. LP ( 1) O 6 / 18. RY*( 2) C 1 4.38 1.93 0.082 + 12. LP ( 1) O 6 / 20. RY*( 4) C 1 0.73 2.75 0.040 + 12. LP ( 1) O 6 / 31. RY*( 15) C 1 0.84 2.65 0.042 + 12. LP ( 1) O 6 /103. BD*( 1) C 1 - C 2 2.12 1.26 0.047 + 12. LP ( 1) O 6 /106. BD*( 1) C 1 - O 7 2.09 1.43 0.049 + 13. LP ( 2) O 6 / 18. RY*( 2) C 1 1.63 1.47 0.044 + 13. LP ( 2) O 6 / 20. RY*( 4) C 1 0.89 2.29 0.041 + 13. LP ( 2) O 6 / 21. RY*( 5) C 1 0.68 2.69 0.039 + 13. LP ( 2) O 6 /103. BD*( 1) C 1 - C 2 17.31 0.81 0.106 + 13. LP ( 2) O 6 /106. BD*( 1) C 1 - O 7 23.77 0.98 0.137 + 14. LP ( 1) O 7 / 17. RY*( 1) C 1 10.96 1.86 0.127 + 14. LP ( 1) O 7 / 18. RY*( 2) C 1 4.62 1.93 0.084 + 14. LP ( 1) O 7 / 20. RY*( 4) C 1 0.92 2.74 0.045 + 14. LP ( 1) O 7 / 31. RY*( 15) C 1 0.90 2.65 0.044 + 14. LP ( 1) O 7 /103. BD*( 1) C 1 - C 2 2.10 1.26 0.047 + 14. LP ( 1) O 7 /104. BD*( 1) C 1 - O 6 1.96 1.44 0.048 + 15. LP ( 2) O 7 / 18. RY*( 2) C 1 1.65 1.47 0.045 + 15. LP ( 2) O 7 / 20. RY*( 4) C 1 1.04 2.29 0.044 + 15. LP ( 2) O 7 / 21. RY*( 5) C 1 0.55 2.69 0.035 + 15. LP ( 2) O 7 /103. BD*( 1) C 1 - C 2 16.76 0.80 0.104 + 15. LP ( 2) O 7 /104. BD*( 1) C 1 - O 6 23.54 0.98 0.137 + 15. LP ( 2) O 7 /107. BD*( 1) C 2 - H 3 1.23 0.84 0.029 + 16. LP ( 3) O 7 / 19. RY*( 3) C 1 4.01 2.02 0.088 + 16. LP ( 3) O 7 / 32. RY*( 16) C 1 0.82 1.54 0.035 + 16. LP ( 3) O 7 / 87. RY*( 2) O 7 0.81 1.00 0.028 + 16. LP ( 3) O 7 /105. BD*( 2) C 1 - O 6 140.83 0.37 0.205 + 105. BD*( 2) C 1 - O 6 / 19. RY*( 3) C 1 2.96 1.65 0.143 + 105. BD*( 2) C 1 - O 6 / 32. RY*( 16) C 1 1.00 1.17 0.071 + 105. BD*( 2) C 1 - O 6 / 70. RY*( 2) O 6 2.21 0.58 0.074 + 105. BD*( 2) C 1 - O 6 / 83. RY*( 15) O 6 0.52 2.89 0.080 + 105. BD*( 2) C 1 - O 6 / 87. RY*( 2) O 7 0.97 0.63 0.051 + 105. BD*( 2) C 1 - O 6 /108. BD*( 1) C 2 - H 4 1.47 0.44 0.052 + 105. BD*( 2) C 1 - O 6 /109. BD*( 1) C 2 - H 5 1.46 0.44 0.052 + + + Natural Bond Orbitals (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + ==================================================================================== + Molecular unit 1 (C2H3O2) + 1. BD ( 1) C 1 - C 2 1.99328 -0.70150 86(v),69(v) + 2. BD ( 1) C 1 - O 6 1.99769 -1.08188 17(g),106(g) + 3. BD ( 2) C 1 - O 6 1.99288 -0.43076 105(g),108(v),109(v),87(v) + 4. BD ( 1) C 1 - O 7 1.99731 -1.07743 17(g),104(g),34(v),107(v) + 5. BD ( 1) C 2 - H 3 1.99091 -0.57983 106(v),104(v) + 6. BD ( 1) C 2 - H 4 1.97846 -0.57620 105(v),104(v),22(v) + 7. BD ( 1) C 2 - H 5 1.97858 -0.57622 105(v),104(v),22(v) + 8. CR ( 1) C 1 1.99961 -10.26189 35(v) + 9. CR ( 1) C 2 1.99925 -10.12385 18(v),23(v),51(v) + 10. CR ( 1) O 6 1.99977 -18.95281 17(v),18(v),106(v) + 11. CR ( 1) O 7 1.99977 -18.95231 17(v),18(v),104(v) + 12. LP ( 1) O 6 1.98001 -0.78652 17(v),18(v),103(v),106(v) + 31(v),20(v) + 13. LP ( 2) O 6 1.91599 -0.32966 106(v),103(v),18(v),20(v) + 21(v) + 14. LP ( 1) O 7 1.98043 -0.78605 17(v),18(v),103(v),104(v) + 20(v),31(v) + 15. LP ( 2) O 7 1.91256 -0.32812 104(v),103(v),18(v),107(r) + 20(v),21(v) + 16. LP ( 3) O 7 1.65136 -0.30088 105(v),19(v),32(v),87(g) + 17. RY*( 1) C 1 0.02095 1.06941 + 18. RY*( 2) C 1 0.01621 1.14125 + 19. RY*( 3) C 1 0.00883 1.71505 + 20. RY*( 4) C 1 0.00434 1.95853 + 21. RY*( 5) C 1 0.00286 2.35801 + 22. RY*( 6) C 1 0.00117 1.20802 + 23. RY*( 7) C 1 0.00025 3.38220 + 24. RY*( 8) C 1 0.00013 2.17526 + 25. RY*( 9) C 1 0.00005 2.05619 + 26. RY*( 10) C 1 0.00002 1.25380 + 27. RY*( 11) C 1 0.00000 0.32351 + 28. RY*( 12) C 1 0.00000 2.58944 + 29. RY*( 13) C 1 0.00000 18.93553 + 30. RY*( 14) C 1 0.00000 2.28727 + 31. RY*( 15) C 1 0.00000 1.86759 + 32. RY*( 16) C 1 0.00000 1.24316 + 33. RY*( 17) C 1 0.00000 1.63448 + 34. RY*( 1) C 2 0.00248 0.77917 + 35. RY*( 2) C 2 0.00187 0.87300 + 36. RY*( 3) C 2 0.00050 0.80639 + 37. RY*( 4) C 2 0.00030 1.73840 + 38. RY*( 5) C 2 0.00019 1.73523 + 39. RY*( 6) C 2 0.00013 1.55971 + 40. RY*( 7) C 2 0.00013 1.45190 + 41. RY*( 8) C 2 0.00000 1.62652 + 42. RY*( 9) C 2 0.00000 2.17317 + 43. RY*( 10) C 2 0.00000 23.35814 + 44. RY*( 11) C 2 0.00000 1.83236 + 45. RY*( 12) C 2 0.00000 2.43710 + 46. RY*( 13) C 2 0.00000 2.04205 + 47. RY*( 14) C 2 0.00000 0.80450 + 48. RY*( 15) C 2 0.00000 1.76503 + 49. RY*( 16) C 2 0.00000 1.45485 + 50. RY*( 17) C 2 0.00000 2.20308 + 51. RY*( 1) H 3 0.00075 0.76956 + 52. RY*( 2) H 3 0.00021 1.13508 + 53. RY*( 3) H 3 0.00012 2.06999 + 54. RY*( 4) H 3 0.00008 1.16474 + 55. RY*( 5) H 3 0.00007 1.82734 + 56. RY*( 6) H 3 0.00003 2.64784 + 57. RY*( 1) H 4 0.00069 0.68650 + 58. RY*( 2) H 4 0.00026 1.38058 + 59. RY*( 3) H 4 0.00012 1.73559 + 60. RY*( 4) H 4 0.00009 2.39669 + 61. RY*( 5) H 4 0.00005 0.84635 + 62. RY*( 6) H 4 0.00003 2.63016 + 63. RY*( 1) H 5 0.00069 0.68640 + 64. RY*( 2) H 5 0.00026 1.38169 + 65. RY*( 3) H 5 0.00012 1.73093 + 66. RY*( 4) H 5 0.00009 2.39598 + 67. RY*( 5) H 5 0.00005 0.85135 + 68. RY*( 6) H 5 0.00003 2.62896 + 69. RY*( 1) O 6 0.00388 0.64133 + 70. RY*( 2) O 6 0.00131 0.65087 + 71. RY*( 3) O 6 0.00066 1.05282 + 72. RY*( 4) O 6 0.00014 2.82612 + 73. RY*( 5) O 6 0.00008 2.58567 + 74. RY*( 6) O 6 0.00004 2.12837 + 75. RY*( 7) O 6 0.00003 1.41666 + 76. RY*( 8) O 6 0.00001 2.58777 + 77. RY*( 9) O 6 0.00000 3.05728 + 78. RY*( 10) O 6 0.00000 2.79167 + 79. RY*( 11) O 6 0.00000 49.56253 + 80. RY*( 12) O 6 0.00000 5.11182 + 81. RY*( 13) O 6 0.00000 2.81566 + 82. RY*( 14) O 6 0.00000 2.65942 + 83. RY*( 15) O 6 0.00000 2.95607 + 84. RY*( 16) O 6 0.00001 3.08689 + 85. RY*( 17) O 6 0.00000 3.05218 + 86. RY*( 1) O 7 0.00390 0.64652 + 87. RY*( 2) O 7 0.00107 0.70107 + 88. RY*( 3) O 7 0.00064 1.26963 + 89. RY*( 4) O 7 0.00012 3.15454 + 90. RY*( 5) O 7 0.00007 2.33723 + 91. RY*( 6) O 7 0.00003 1.69041 + 92. RY*( 7) O 7 0.00000 3.67291 + 93. RY*( 8) O 7 0.00001 3.54549 + 94. RY*( 9) O 7 0.00000 2.19310 + 95. RY*( 10) O 7 0.00000 49.54217 + 96. RY*( 11) O 7 0.00000 3.82958 + 97. RY*( 12) O 7 0.00000 2.16634 + 98. RY*( 13) O 7 0.00000 1.94403 + 99. RY*( 14) O 7 0.00001 2.99992 + 100. RY*( 15) O 7 0.00000 3.10765 + 101. RY*( 16) O 7 0.00001 3.12871 + 102. RY*( 17) O 7 0.00000 3.06520 + 103. BD*( 1) C 1 - C 2 0.06700 0.47611 + 104. BD*( 1) C 1 - O 6 0.05142 0.65065 + 105. BD*( 2) C 1 - O 6 0.37017 0.06943 19(g),70(g),108(v),109(v) + 32(g),87(v),83(g) + 106. BD*( 1) C 1 - O 7 0.05119 0.64688 + 107. BD*( 1) C 2 - H 3 0.00600 0.51464 + 108. BD*( 1) C 2 - H 4 0.00508 0.50570 + 109. BD*( 1) C 2 - H 5 0.00509 0.50573 + ------------------------------- + Total Lewis 31.36786 ( 98.0246%) + Valence non-Lewis 0.55595 ( 1.7373%) + Rydberg non-Lewis 0.07620 ( 0.2381%) + ------------------------------- + Total unit 1 32.00000 (100.0000%) + Charge unit 1 -1.00000 + Leave Link 607 at Fri Aug 10 08:56:39 2018, MaxMem= 229376000 cpu: 15.3 + (Enter //home/renato/Gaussian09/g09/l9999.exe) + 1\1\GINC-TARSUS\FOpt\RwB97XD\6-311++G(d,p)\C2H3O2(1-)\RENATO\10-Aug-20 + 18\0\\#p wB97XD/6-311++G** opt=(redundant,maxcycles=140) freq=noraman + scrf=(solvent=water,smd) pop=(full,nbo) scf=(tight,maxcycle=70) integr + al=(acc2e=12,grid=ultrafine)\\AcO-/AcO-.xyz\\-1,1\C,-0.1749357472,0.00 + 19196991,-0.0008555492\C,1.3463658218,0.0319523305,0.0007553257\H,1.73 + 36419142,1.0510132845,-0.0083314484\H,1.722210119,-0.5044505819,-0.874 + 814194\H,1.7206356728,-0.4883779144,0.886658705\O,-0.7981674799,1.0980 + 031253,-0.0157276666\O,-0.7276343017,-1.133707736,0.0134413965\\Versio + n=EM64L-G09RevC.01\State=1-A\HF=-228.6360469\RMSD=8.226e-09\RMSF=1.424 + e-04\Dipole=2.4003273,0.0496966,0.001747\Quadrupole=0.0913132,-4.30259 + 76,4.2112844,0.0652254,-0.0063721,0.1110509\PG=C01 [X(C2H3O2)]\\@ + + + ONLY A FOOL KNOWS EVERYTHING. + + -- THE CHEMIST ANALYST, SEPTEMBER 1946 + Leave Link 9999 at Fri Aug 10 08:56:39 2018, MaxMem= 229376000 cpu: 0.0 + Job cpu time: 0 days 0 hours 15 minutes 16.9 seconds. + File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 + Normal termination of Gaussian 09 at Fri Aug 10 08:56:39 2018. + (Enter //home/renato/Gaussian09/g09/l1.exe) + Link1: Proceeding to internal job step number 2. + ---------------------------------------------------------------------- + #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311++G(d,p) + Freq + ---------------------------------------------------------------------- + 1/6=140,10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=4,6=6,7=1111,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-58,75=-5,116=1/1,2,3; + 4/5=101/1; + 5/5=2,7=70,32=2,53=1,87=12,98=1/2; + 8/6=4,10=90,11=11,87=12/1; + 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; + 10/6=1,87=12/2; + 6/7=3,18=1,28=1/1,7; + 7/8=1,10=1,25=1,87=12/1,2,3,16; + 1/6=140,10=4,30=1/3; + 99//99; + Leave Link 1 at Fri Aug 10 08:56:39 2018, MaxMem= 229376000 cpu: 0.0 + (Enter //home/renato/Gaussian09/g09/l101.exe) + Structure from the checkpoint file: AcO-_0.chk + ------------- + AcO-/AcO-.xyz + ------------- + Charge = -1 Multiplicity = 1 + Redundant internal coordinates found in file. + C,0,-0.1749357472,0.0019196991,-0.0008555492 + C,0,1.3463658218,0.0319523305,0.0007553257 + H,0,1.7336419142,1.0510132845,-0.0083314484 + H,0,1.722210119,-0.5044505819,-0.874814194 + H,0,1.7206356728,-0.4883779144,0.886658705 + O,0,-0.7981674799,1.0980031253,-0.0157276666 + O,0,-0.7276343017,-1.133707736,0.0134413965 + Recover connectivity data from disk. + NAtoms= 7 NQM= 0 NQMF= 0 NMMI= 7 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 + IAtWgt= 12 12 1 1 1 16 16 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 + NucSpn= 0 0 1 1 1 0 0 + AtZEff= -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 + Leave Link 101 at Fri Aug 10 08:56:40 2018, MaxMem= 229376000 cpu: 0.0 + (Enter //home/renato/Gaussian09/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.5216 calculate D2E/DX2 analytically ! + ! R2 R(1,6) 1.261 calculate D2E/DX2 analytically ! + ! R3 R(1,7) 1.2631 calculate D2E/DX2 analytically ! + ! R4 R(2,3) 1.0902 calculate D2E/DX2 analytically ! + ! R5 R(2,4) 1.0934 calculate D2E/DX2 analytically ! + ! R6 R(2,5) 1.0935 calculate D2E/DX2 analytically ! + ! A1 A(2,1,6) 118.4902 calculate D2E/DX2 analytically ! + ! A2 A(2,1,7) 117.08 calculate D2E/DX2 analytically ! + ! A3 A(6,1,7) 124.4298 calculate D2E/DX2 analytically ! + ! A4 A(1,2,3) 111.938 calculate D2E/DX2 analytically ! + ! A5 A(1,2,4) 109.4588 calculate D2E/DX2 analytically ! + ! A6 A(1,2,5) 109.4923 calculate D2E/DX2 analytically ! + ! A7 A(3,2,4) 109.2551 calculate D2E/DX2 analytically ! + ! A8 A(3,2,5) 109.2668 calculate D2E/DX2 analytically ! + ! A9 A(4,2,5) 107.3174 calculate D2E/DX2 analytically ! + ! D1 D(6,1,2,3) 0.1967 calculate D2E/DX2 analytically ! + ! D2 D(6,1,2,4) -121.0924 calculate D2E/DX2 analytically ! + ! D3 D(6,1,2,5) 121.5236 calculate D2E/DX2 analytically ! + ! D4 D(7,1,2,3) -179.7798 calculate D2E/DX2 analytically ! + ! D5 D(7,1,2,4) 58.931 calculate D2E/DX2 analytically ! + ! D6 D(7,1,2,5) -58.4529 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Fri Aug 10 08:56:40 2018, MaxMem= 229376000 cpu: 0.0 + (Enter //home/renato/Gaussian09/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.174936 0.001920 -0.000856 + 2 6 0 1.346366 0.031952 0.000755 + 3 1 0 1.733642 1.051013 -0.008331 + 4 1 0 1.722210 -0.504451 -0.874814 + 5 1 0 1.720636 -0.488378 0.886659 + 6 8 0 -0.798167 1.098003 -0.015728 + 7 8 0 -0.727634 -1.133708 0.013441 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.521599 0.000000 + 3 H 2.177917 1.090207 0.000000 + 4 H 2.149274 1.093439 1.780559 0.000000 + 5 H 2.149713 1.093456 1.780703 1.761547 0.000000 + 6 O 1.260967 2.394944 2.532256 3.107763 3.110510 + 7 O 1.263064 2.379160 3.291103 2.680802 2.678243 + 6 7 + 6 O 0.000000 + 7 O 2.233016 0.000000 + Stoichiometry C2H3O2(1-) + Framework group C1[X(C2H3O2)] + Deg. of freedom 15 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.46D-15 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.174905 -0.001738 0.000115 + 2 6 0 1.346209 -0.040158 -0.000069 + 3 1 0 1.727849 -1.061377 -0.003799 + 4 1 0 1.723895 0.482710 0.882864 + 5 1 0 1.724463 0.489589 -0.878669 + 6 8 0 -0.804188 -1.094460 -0.000041 + 7 8 0 -0.721316 1.137017 -0.000043 + --------------------------------------------------------------------- + Rotational constants (GHZ): 11.7450751 9.9282450 5.5655513 + Leave Link 202 at Fri Aug 10 08:56:40 2018, MaxMem= 229376000 cpu: 0.0 + (Enter //home/renato/Gaussian09/g09/l301.exe) + Standard basis: 6-311++G(d,p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 109 symmetry adapted basis functions of A symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 109 basis functions, 171 primitive gaussians, 113 cartesian basis functions + 16 alpha electrons 16 beta electrons + nuclear repulsion energy 112.0904649551 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + R6Disp: Dispersion energy = -0.0012802881 Hartrees. + Nuclear repulsion after empirical dispersion term = 112.0891846670 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 7. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: Karplus/York (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.850 1.000 -0.174905 -0.001738 0.000115 + 2 C 2 1.850 1.000 1.346209 -0.040158 -0.000069 + 3 H 3 1.200 1.000 1.727849 -1.061377 -0.003799 + 4 H 4 1.200 1.000 1.723895 0.482710 0.882864 + 5 H 5 1.200 1.000 1.724463 0.489589 -0.878669 + 6 O 6 1.520 1.000 -0.804188 -1.094460 -0.000041 + 7 O 7 1.520 1.000 -0.721316 1.137017 -0.000043 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 7 + GePol: Total number of spheres = 7 + GePol: Number of exposed spheres = 7 (100.00%) + GePol: Number of points = 622 + GePol: Average weight of points = 0.13 + GePol: Minimum weight of points = 0.22D-05 + GePol: Maximum weight of points = 0.21991 + GePol: Number of points with low weight = 25 + GePol: Fraction of low-weight points (<1% of avg) = 4.02% + GePol: Cavity surface area = 80.705 Ang**2 + GePol: Cavity volume = 57.090 Ang**3 + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + PCM non-electrostatic energy = 0.0060711290 Hartrees. + Nuclear repulsion after PCM non-electrostatic terms = 112.0952557960 Hartrees. + Leave Link 301 at Fri Aug 10 08:56:40 2018, MaxMem= 229376000 cpu: 2.2 + (Enter //home/renato/Gaussian09/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 109 RedAO= T NBF= 109 + NBsUse= 109 1.00D-06 NBFU= 109 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + NRdTot= 594 NPtTot= 159230 NUsed= 163492 NTot= 163524 + NSgBfM= 113 113 113 113 113 NAtAll= 7 7. + Leave Link 302 at Fri Aug 10 08:56:40 2018, MaxMem= 229376000 cpu: 0.0 + (Enter //home/renato/Gaussian09/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 10 08:56:40 2018, MaxMem= 229376000 cpu: 0.0 + (Enter //home/renato/Gaussian09/g09/l401.exe) + Initial guess read from the checkpoint file: AcO-_0.chk + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (A) (A) (A) (A) (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) (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) (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. + Leave Link 401 at Fri Aug 10 08:56:40 2018, MaxMem= 229376000 cpu: 0.3 + (Enter //home/renato/Gaussian09/g09/l502.exe) + Closed shell SCF: + Requested convergence on RMS density matrix=1.00D-08 within 70 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 163416 words used for storage of precomputed grid. + IEnd= 209613 IEndB= 209613 NGot= 229376000 MDV= 229184310 + LenX= 229184310 LenY= 229171100 + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + E= -228.636046903018 + DIIS: error= 1.90D-09 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -228.636046903018 IErMin= 1 ErrMin= 1.90D-09 + ErrMax= 1.90D-09 EMaxC= 1.00D-01 BMatC= 5.23D-16 BMatP= 5.23D-16 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.384 Goal= None Shift= 0.000 + RMSDP=1.11D-09 MaxDP=1.74D-08 OVMax= 1.88D-08 + + Error on total polarization charges = 0.05733 + SCF Done: E(RwB97XD) = -228.636046903 A.U. after 1 cycles + Convg = 0.1113D-08 -V/T = 2.0036 + KE= 2.278083875909D+02 PE=-7.698750693451D+02 EE= 2.013353790552D+02 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 3.81 + (included in total energy above) + Leave Link 502 at Fri Aug 10 08:56:44 2018, MaxMem= 229376000 cpu: 15.2 + (Enter //home/renato/Gaussian09/g09/l801.exe) + Range of M.O.s used for correlation: 1 109 + NBasis= 109 NAE= 16 NBE= 16 NFC= 0 NFV= 0 + NROrb= 109 NOA= 16 NOB= 16 NVA= 93 NVB= 93 + + **** Warning!!: The largest alpha MO coefficient is 0.35534175D+02 + + Leave Link 801 at Fri Aug 10 08:56:44 2018, MaxMem= 229376000 cpu: 0.1 + (Enter //home/renato/Gaussian09/g09/l1101.exe) + Using compressed storage, NAtomX= 7. + Will process 8 centers per pass. + R6Disp: Adding dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Fri Aug 10 08:56:45 2018, MaxMem= 229376000 cpu: 1.8 + (Enter //home/renato/Gaussian09/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 10 08:56:45 2018, MaxMem= 229376000 cpu: 0.2 + (Enter //home/renato/Gaussian09/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 7. + Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). + Do as many integral derivatives as possible in FoFDir. + G2DrvN: MDV= 229375840. + G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3507 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + FoFDir/FoFCou used for L=0 through L=2. + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. + GePol: Maximum number of non-zero 1st derivatives = 258 + End of G2Drv Frequency-dependent properties file 721 does not exist. + End of G2Drv Frequency-dependent properties file 722 does not exist. + Leave Link 1110 at Fri Aug 10 08:57:29 2018, MaxMem= 229376000 cpu: 176.6 + (Enter //home/renato/Gaussian09/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=1111111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 229375926 using IRadAn= 1. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 + NMat0= 24 NMatS0= 24 NMatT0= 0 NMatD0= 24 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Integrals replicated using symmetry in FoFCou. + There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=5. + 21 vectors produced by pass 0 Test12= 6.20D-15 4.17D-09 XBig12= 1.71D+01 2.34D+00. + AX will form 21 AO Fock derivatives at one time. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + 21 vectors produced by pass 1 Test12= 6.20D-15 4.17D-09 XBig12= 3.64D+00 4.87D-01. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + 21 vectors produced by pass 2 Test12= 6.20D-15 4.17D-09 XBig12= 7.93D-02 9.26D-02. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + 21 vectors produced by pass 3 Test12= 6.20D-15 4.17D-09 XBig12= 8.73D-04 8.62D-03. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + 21 vectors produced by pass 4 Test12= 6.20D-15 4.17D-09 XBig12= 7.40D-06 7.54D-04. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + 21 vectors produced by pass 5 Test12= 6.20D-15 4.17D-09 XBig12= 6.11D-08 4.65D-05. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + 21 vectors produced by pass 6 Test12= 6.20D-15 4.17D-09 XBig12= 4.42D-10 4.09D-06. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + 8 vectors produced by pass 7 Test12= 6.20D-15 4.17D-09 XBig12= 3.06D-12 3.14D-07. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + 3 vectors produced by pass 8 Test12= 6.20D-15 4.17D-09 XBig12= 2.23D-14 2.73D-08. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + Inverted reduced A of dimension 158 with in-core refinement. + FullF1: Do perturbations 1 to 3. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + Isotropic polarizability for W= 0.000000 47.24 Bohr**3. + End of Minotr Frequency-dependent properties file 721 does not exist. + End of Minotr Frequency-dependent properties file 722 does not exist. + Leave Link 1002 at Fri Aug 10 08:58:45 2018, MaxMem= 229376000 cpu: 301.5 + (Enter //home/renato/Gaussian09/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -19.19532 -19.19361 -10.37861 -10.26261 -1.13692 + Alpha occ. eigenvalues -- -1.04300 -0.81080 -0.59658 -0.52384 -0.52228 + Alpha occ. eigenvalues -- -0.52216 -0.46400 -0.44097 -0.35003 -0.33921 + Alpha occ. eigenvalues -- -0.32929 + Alpha virt. eigenvalues -- 0.05518 0.08465 0.08866 0.09849 0.12214 + Alpha virt. eigenvalues -- 0.13258 0.14310 0.14380 0.16670 0.17186 + Alpha virt. eigenvalues -- 0.18552 0.19747 0.25840 0.27162 0.27302 + Alpha virt. eigenvalues -- 0.29915 0.30532 0.32198 0.33366 0.34943 + Alpha virt. eigenvalues -- 0.35469 0.37841 0.39177 0.41034 0.52804 + Alpha virt. eigenvalues -- 0.53408 0.53493 0.58427 0.64428 0.66182 + Alpha virt. eigenvalues -- 0.74219 0.75050 0.77888 0.80426 0.82362 + Alpha virt. eigenvalues -- 0.92166 0.95499 1.09921 1.15659 1.18594 + Alpha virt. eigenvalues -- 1.23517 1.24435 1.25510 1.28914 1.36761 + Alpha virt. eigenvalues -- 1.44764 1.54619 1.55289 1.60520 1.65277 + Alpha virt. eigenvalues -- 1.67116 1.68310 1.70980 1.83245 1.95011 + Alpha virt. eigenvalues -- 1.96034 1.96688 2.10054 2.21661 2.31863 + Alpha virt. eigenvalues -- 2.42335 2.56827 2.62294 2.64303 2.64507 + Alpha virt. eigenvalues -- 2.68879 2.78663 2.94049 2.94093 2.95989 + Alpha virt. eigenvalues -- 3.02639 3.02760 3.18387 3.32598 3.40117 + Alpha virt. eigenvalues -- 3.40328 3.45028 3.67064 3.76119 3.91160 + Alpha virt. eigenvalues -- 3.95361 4.16666 4.29920 5.13924 5.18445 + Alpha virt. eigenvalues -- 5.21483 5.30664 5.66107 5.97683 23.95036 + Alpha virt. eigenvalues -- 24.10784 50.06463 50.15948 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -19.19532 -19.19361 -10.37861 -10.26261 -1.13692 + 1 1 C 1S -0.00001 -0.00001 0.56371 -0.00058 -0.07556 + 2 2S 0.00005 0.00004 0.46318 -0.00050 -0.11649 + 3 2PX -0.00019 -0.00017 -0.00033 0.00049 -0.04594 + 4 2PY -0.00033 0.00033 0.00001 -0.00001 0.00068 + 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 6 3S 0.00031 0.00038 0.01593 0.00036 0.30923 + 7 3PX 0.00044 0.00038 -0.00062 -0.00106 -0.06453 + 8 3PY 0.00076 -0.00072 0.00003 0.00002 0.00109 + 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 10 4S 0.00194 0.00130 -0.00987 -0.00046 0.08955 + 11 4PX -0.00183 -0.00170 -0.00153 0.00282 0.01062 + 12 4PY -0.00431 0.00401 0.00041 0.00030 0.00095 + 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 5S -0.00589 -0.00780 -0.00444 0.00489 0.03504 + 15 5PX -0.00099 -0.00172 -0.00138 0.00139 0.00248 + 16 5PY 0.00166 -0.00143 0.00027 -0.00051 -0.00086 + 17 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 + 18 6D 0 0.00008 0.00008 -0.00140 0.00018 -0.01851 + 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 6D+2 0.00041 0.00051 -0.00071 -0.00068 -0.01864 + 22 6D-2 -0.00067 0.00058 0.00008 0.00002 0.00176 + 23 2 C 1S -0.00001 0.00000 0.00055 0.56352 -0.01197 + 24 2S 0.00003 0.00002 0.00044 0.46294 -0.01856 + 25 2PX -0.00009 -0.00009 -0.00048 -0.00017 -0.01179 + 26 2PY -0.00004 0.00005 -0.00002 0.00006 0.00036 + 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 3S -0.00010 -0.00013 0.00037 0.01796 0.04774 + 29 3PX 0.00050 0.00057 0.00127 0.00147 -0.02586 + 30 3PY 0.00013 -0.00018 0.00011 0.00004 0.00130 + 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 32 4S 0.00050 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+ 91 2PY -0.00005 -0.00095 -0.00036 -0.00006 -0.04557 + 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 93 3S -0.00032 0.01282 0.00059 -0.00013 0.32307 + 94 3PX -0.00011 0.00025 -0.00046 -0.00012 0.02720 + 95 3PY 0.00028 -0.00041 0.00083 0.00029 -0.06906 + 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 + 97 4S 0.00066 -0.00929 -0.00312 -0.00010 0.22565 + 98 4PX 0.00070 -0.00077 -0.00064 -0.00021 0.00724 + 99 4PY 0.00013 0.00125 0.00139 -0.00049 -0.02404 + 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 101 5S 0.00168 0.00348 0.00428 0.00204 -0.02008 + 102 5PX 0.00054 0.00034 0.00182 0.00063 -0.00489 + 103 5PY -0.00047 0.00029 -0.00161 -0.00011 0.00269 + 104 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 105 6D 0 0.00003 -0.00011 0.00044 0.00001 -0.00439 + 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 6D+2 0.00018 -0.00014 0.00035 0.00003 -0.00720 + 109 6D-2 -0.00002 -0.00016 0.00053 0.00010 -0.00613 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -1.04300 -0.81080 -0.59658 -0.52384 -0.52228 + 1 1 C 1S -0.00063 -0.02810 -0.07562 0.00619 0.00003 + 2 2S -0.00099 -0.04446 -0.12064 0.00994 0.00005 + 3 2PX 0.00465 0.08512 0.02776 0.16393 0.00042 + 4 2PY 0.12181 -0.00302 -0.00149 -0.00406 0.00431 + 5 2PZ 0.00000 0.00000 0.00000 -0.00025 0.13296 + 6 3S 0.00251 0.12161 0.35552 -0.03862 -0.00020 + 7 3PX 0.00633 0.13025 0.03491 0.24576 0.00060 + 8 3PY 0.16851 -0.00445 -0.00182 -0.00625 0.00650 + 9 3PZ 0.00000 0.00001 0.00001 -0.00040 0.21452 + 10 4S 0.00307 0.09812 0.29457 -0.00856 0.00051 + 11 4PX -0.00012 0.03959 0.03373 0.12819 0.00035 + 12 4PY 0.00032 -0.00106 0.00220 -0.00523 0.00309 + 13 4PZ 0.00000 0.00001 0.00001 -0.00025 0.12255 + 14 5S 0.00555 -0.05645 0.12224 0.06113 0.00077 + 15 5PX 0.00289 -0.00680 0.03771 0.03525 0.00033 + 16 5PY 0.01873 0.00110 -0.00090 -0.00409 -0.00003 + 17 5PZ 0.00000 0.00001 -0.00001 -0.00007 0.02192 + 18 6D 0 -0.00024 -0.00293 -0.00687 0.00366 0.00001 + 19 6D+1 0.00000 0.00000 0.00000 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charges with hydrogens summed into heavy atoms: + 1 + 1 C 1.905066 + 2 C -0.090610 + 3 H 0.000000 + 4 H 0.000000 + 5 H 0.000000 + 6 O -1.402154 + 7 O -1.412302 + Sum of APT charges= -1.00000 + Electronic spatial extent (au): = 255.1929 + Charge= -1.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 6.1002 Y= -0.1600 Z= 0.0012 Tot= 6.1023 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -30.3807 YY= -36.2903 ZZ= -24.8360 + XY= -0.1205 XZ= 0.0008 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.1217 YY= -5.7879 ZZ= 5.6663 + XY= -0.1205 XZ= 0.0008 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 6.8299 YYY= -1.5156 ZZZ= 0.0096 XYY= 8.8756 + XXY= 0.4863 XXZ= 0.0004 XZZ= 1.0928 YZZ= 0.7208 + YYZ= -0.0087 XYZ= -0.0002 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -183.8757 YYYY= -151.4439 ZZZZ= -31.8119 XXXY= -0.1424 + XXXZ= 0.0008 YYYX= -1.3604 YYYZ= 0.0001 ZZZX= 0.0179 + ZZZY= 0.0006 XXYY= -56.6280 XXZZ= -33.2418 YYZZ= -28.4990 + XXYZ= -0.0008 YYXZ= -0.0156 ZZXY= 1.4360 + N-N= 1.120952557960D+02 E-N=-7.698750693105D+02 KE= 2.278083875909D+02 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -19.195325 29.148568 + 2 O -19.193606 29.148661 + 3 O -10.378610 15.983078 + 4 O -10.262605 15.972904 + 5 O -1.136915 2.514440 + 6 O -1.043004 2.847522 + 7 O -0.810798 1.446082 + 8 O -0.596575 2.142137 + 9 O -0.523843 1.778147 + 10 O -0.522281 1.244211 + 11 O -0.522157 1.934365 + 12 O -0.464003 1.449088 + 13 O -0.440970 1.444997 + 14 O -0.350033 2.283210 + 15 O -0.339208 2.144193 + 16 O -0.329286 2.422592 + 17 V 0.055181 0.153423 + 18 V 0.084654 0.249834 + 19 V 0.088656 0.141018 + 20 V 0.098493 0.254913 + 21 V 0.122145 1.731271 + 22 V 0.132579 0.257059 + 23 V 0.143096 0.233378 + 24 V 0.143801 0.209682 + 25 V 0.166697 0.235428 + 26 V 0.171861 0.289303 + 27 V 0.185523 0.420780 + 28 V 0.197472 0.371616 + 29 V 0.258404 0.665431 + 30 V 0.271619 0.803220 + 31 V 0.273018 0.598319 + 32 V 0.299155 0.501671 + 33 V 0.305317 0.653286 + 34 V 0.321982 0.966356 + 35 V 0.333661 0.784010 + 36 V 0.349429 0.802983 + 37 V 0.354691 0.921029 + 38 V 0.378405 0.924774 + 39 V 0.391768 0.992242 + 40 V 0.410336 1.374529 + 41 V 0.528040 2.184867 + 42 V 0.534076 1.495847 + 43 V 0.534928 0.970053 + 44 V 0.584271 1.883313 + 45 V 0.644277 1.837892 + 46 V 0.661822 1.476836 + 47 V 0.742193 1.787681 + 48 V 0.750500 2.318890 + 49 V 0.778879 1.651831 + 50 V 0.804265 1.835379 + 51 V 0.823625 1.886834 + 52 V 0.921665 2.663230 + 53 V 0.954993 2.283195 + 54 V 1.099209 1.996292 + 55 V 1.156590 2.824006 + 56 V 1.185943 2.479992 + 57 V 1.235167 2.685447 + 58 V 1.244347 2.551927 + 59 V 1.255103 2.632160 + 60 V 1.289140 2.681754 + 61 V 1.367613 2.527440 + 62 V 1.447637 2.401158 + 63 V 1.546187 2.343693 + 64 V 1.552890 2.114961 + 65 V 1.605196 3.854516 + 66 V 1.652774 2.744337 + 67 V 1.671158 2.407042 + 68 V 1.683099 3.056956 + 69 V 1.709802 3.104487 + 70 V 1.832449 3.556207 + 71 V 1.950106 2.898167 + 72 V 1.960336 3.551158 + 73 V 1.966885 3.289869 + 74 V 2.100544 3.817221 + 75 V 2.216608 3.359575 + 76 V 2.318626 3.440166 + 77 V 2.423355 3.457987 + 78 V 2.568275 4.454650 + 79 V 2.622942 3.891659 + 80 V 2.643029 4.401468 + 81 V 2.645074 4.833863 + 82 V 2.688789 4.331926 + 83 V 2.786628 5.490272 + 84 V 2.940491 4.527325 + 85 V 2.940925 4.783770 + 86 V 2.959894 4.586729 + 87 V 3.026392 4.757122 + 88 V 3.027604 5.317179 + 89 V 3.183875 5.862273 + 90 V 3.325981 6.763648 + 91 V 3.401171 5.162691 + 92 V 3.403275 5.360804 + 93 V 3.450282 5.112885 + 94 V 3.670637 5.639919 + 95 V 3.761192 6.088852 + 96 V 3.911599 6.380091 + 97 V 3.953612 6.513410 + 98 V 4.166656 6.943942 + 99 V 4.299202 7.414905 + 100 V 5.139245 11.839367 + 101 V 5.184453 11.880096 + 102 V 5.214826 11.860605 + 103 V 5.306641 11.940569 + 104 V 5.661074 12.171498 + 105 V 5.976828 12.082086 + 106 V 23.950355 60.285230 + 107 V 24.107836 60.367117 + 108 V 50.064630 123.719710 + 109 V 50.159477 123.683223 + Total kinetic energy from orbitals= 2.278083875909D+02 + Exact polarizability: 47.571 1.301 59.116 0.008 0.000 35.034 + Approx polarizability: 33.123 0.938 43.817 0.006 0.000 26.966 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Aug 10 08:58:46 2018, MaxMem= 229376000 cpu: 1.6 + (Enter //home/renato/Gaussian09/g09/l607.exe) + ******************************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 + + Analyzing the SCF density + + Job title: AcO-/AcO-.xyz + + Storage needed: 36199 in NPA, 47922 in NBO ( 229375685 available) + + + NATURAL POPULATIONS: Natural atomic orbital occupancies + + NAO Atom No lang Type(AO) Occupancy Energy + ---------------------------------------------------------- + 1 C 1 S Cor( 1S) 1.99961 -10.26206 + 2 C 1 S Val( 2S) 0.77447 -0.08632 + 3 C 1 S Ryd( 3S) 0.00602 0.84404 + 4 C 1 S Ryd( 4S) 0.00016 1.95469 + 5 C 1 S Ryd( 5S) 0.00004 21.75508 + 6 C 1 px Val( 2p) 0.90613 -0.01501 + 7 C 1 px Ryd( 4p) 0.01202 1.23616 + 8 C 1 px Ryd( 3p) 0.00104 0.35950 + 9 C 1 px Ryd( 5p) 0.00016 2.44331 + 10 C 1 py Val( 2p) 0.74076 0.05457 + 11 C 1 py Ryd( 4p) 0.02151 1.06711 + 12 C 1 py Ryd( 3p) 0.00044 0.37233 + 13 C 1 py Ryd( 5p) 0.00008 2.80711 + 14 C 1 pz Val( 2p) 0.72552 -0.06504 + 15 C 1 pz Ryd( 4p) 0.00227 0.86029 + 16 C 1 pz Ryd( 3p) 0.00024 0.32865 + 17 C 1 pz Ryd( 5p) 0.00012 2.48536 + 18 C 1 dxy Ryd( 3d) 0.00376 2.64155 + 19 C 1 dxz Ryd( 3d) 0.00125 1.68287 + 20 C 1 dyz Ryd( 3d) 0.00529 1.72570 + 21 C 1 dx2y2 Ryd( 3d) 0.00488 2.62474 + 22 C 1 dz2 Ryd( 3d) 0.00046 2.05833 + + 23 C 2 S Cor( 1S) 1.99925 -10.12374 + 24 C 2 S Val( 2S) 1.12522 -0.26086 + 25 C 2 S Ryd( 4S) 0.00092 1.07466 + 26 C 2 S Ryd( 3S) 0.00002 0.68851 + 27 C 2 S Ryd( 5S) 0.00000 23.44106 + 28 C 2 px Val( 2p) 1.12109 -0.10164 + 29 C 2 px Ryd( 3p) 0.00144 0.62253 + 30 C 2 px Ryd( 4p) 0.00015 1.30215 + 31 C 2 px Ryd( 5p) 0.00004 2.22132 + 32 C 2 py Val( 2p) 1.22672 -0.09857 + 33 C 2 py Ryd( 3p) 0.00255 0.70725 + 34 C 2 py Ryd( 4p) 0.00010 1.29525 + 35 C 2 py Ryd( 5p) 0.00002 2.26367 + 36 C 2 pz Val( 2p) 1.22604 -0.10631 + 37 C 2 pz Ryd( 3p) 0.00041 0.62482 + 38 C 2 pz Ryd( 4p) 0.00007 1.32548 + 39 C 2 pz Ryd( 5p) 0.00002 2.16158 + 40 C 2 dxy Ryd( 3d) 0.00053 2.18133 + 41 C 2 dxz Ryd( 3d) 0.00032 2.00471 + 42 C 2 dyz Ryd( 3d) 0.00077 2.17815 + 43 C 2 dx2y2 Ryd( 3d) 0.00096 2.35827 + 44 C 2 dz2 Ryd( 3d) 0.00061 2.20184 + + 45 H 3 S Val( 1S) 0.78757 0.07475 + 46 H 3 S Ryd( 3S) 0.00074 0.73806 + 47 H 3 S Ryd( 2S) 0.00014 0.24429 + 48 H 3 S Ryd( 4S) 0.00012 2.19793 + 49 H 3 px Ryd( 2p) 0.00014 1.92834 + 50 H 3 py Ryd( 2p) 0.00031 2.67998 + 51 H 3 pz Ryd( 2p) 0.00007 1.82735 + + 52 H 4 S Val( 1S) 0.77395 0.07243 + 53 H 4 S Ryd( 2S) 0.00067 0.60670 + 54 H 4 S Ryd( 3S) 0.00015 1.21432 + 55 H 4 S Ryd( 4S) 0.00008 1.40109 + 56 H 4 px Ryd( 2p) 0.00021 1.92523 + 57 H 4 py Ryd( 2p) 0.00015 2.07092 + 58 H 4 pz Ryd( 2p) 0.00025 2.45878 + + 59 H 5 S Val( 1S) 0.77406 0.07243 + 60 H 5 S Ryd( 2S) 0.00068 0.60819 + 61 H 5 S Ryd( 3S) 0.00015 1.21384 + 62 H 5 S Ryd( 4S) 0.00008 1.39980 + 63 H 5 px Ryd( 2p) 0.00021 1.92558 + 64 H 5 py Ryd( 2p) 0.00015 2.07588 + 65 H 5 pz Ryd( 2p) 0.00024 2.45320 + + 66 O 6 S Cor( 1S) 1.99977 -18.95143 + 67 O 6 S Val( 2S) 1.72553 -0.94525 + 68 O 6 S Ryd( 3S) 0.00169 0.74997 + 69 O 6 S Ryd( 4S) 0.00020 1.55220 + 70 O 6 S Ryd( 5S) 0.00000 49.87723 + 71 O 6 px Val( 2p) 1.82964 -0.32937 + 72 O 6 px Ryd( 3p) 0.00357 0.62400 + 73 O 6 px Ryd( 4p) 0.00005 2.96123 + 74 O 6 px Ryd( 5p) 0.00002 3.33347 + 75 O 6 py Val( 2p) 1.66294 -0.33022 + 76 O 6 py Ryd( 3p) 0.00221 0.61893 + 77 O 6 py Ryd( 4p) 0.00008 2.88891 + 78 O 6 py Ryd( 5p) 0.00007 3.52238 + 79 O 6 pz Val( 2p) 1.63706 -0.30011 + 80 O 6 pz Ryd( 3p) 0.00123 0.55830 + 81 O 6 pz Ryd( 4p) 0.00003 2.82318 + 82 O 6 pz Ryd( 5p) 0.00001 3.27213 + 83 O 6 dxy Ryd( 3d) 0.00134 3.52935 + 84 O 6 dxz Ryd( 3d) 0.00037 3.01416 + 85 O 6 dyz Ryd( 3d) 0.00098 3.12722 + 86 O 6 dx2y2 Ryd( 3d) 0.00124 3.37044 + 87 O 6 dz2 Ryd( 3d) 0.00039 3.16728 + + 88 O 7 S Cor( 1S) 1.99978 -18.95096 + 89 O 7 S Val( 2S) 1.72668 -0.94463 + 90 O 7 S Ryd( 3S) 0.00152 0.72878 + 91 O 7 S Ryd( 4S) 0.00022 1.54849 + 92 O 7 S Ryd( 5S) 0.00000 49.89984 + 93 O 7 px Val( 2p) 1.84723 -0.32783 + 94 O 7 px Ryd( 3p) 0.00390 0.62360 + 95 O 7 px Ryd( 5p) 0.00005 4.03939 + 96 O 7 px Ryd( 4p) 0.00001 2.25140 + 97 O 7 py Val( 2p) 1.64089 -0.32896 + 98 O 7 py Ryd( 3p) 0.00216 0.62576 + 99 O 7 py Ryd( 5p) 0.00011 3.99368 + 100 O 7 py Ryd( 4p) 0.00006 2.41722 + 101 O 7 pz Val( 2p) 1.65007 -0.30068 + 102 O 7 pz Ryd( 3p) 0.00103 0.58204 + 103 O 7 pz Ryd( 5p) 0.00002 3.86060 + 104 O 7 pz Ryd( 4p) 0.00001 2.21911 + 105 O 7 dxy Ryd( 3d) 0.00126 3.47804 + 106 O 7 dxz Ryd( 3d) 0.00028 3.00179 + 107 O 7 dyz Ryd( 3d) 0.00103 3.14083 + 108 O 7 dx2y2 Ryd( 3d) 0.00129 3.41245 + 109 O 7 dz2 Ryd( 3d) 0.00039 3.17844 + + WARNING: Population inversion found on atom C 1 + Population inversion found on atom C 2 + Population inversion found on atom H 3 + Population inversion found on atom O 7 + + + Summary of Natural Population Analysis: + + Natural Population + Natural ----------------------------------------------- + Atom No Charge Core Valence Rydberg Total + ----------------------------------------------------------------------- + C 1 0.79378 1.99961 3.14688 0.05973 5.20622 + C 2 -0.70726 1.99925 4.69907 0.00893 6.70726 + H 3 0.21090 0.00000 0.78757 0.00152 0.78910 + H 4 0.22455 0.00000 0.77395 0.00150 0.77545 + H 5 0.22444 0.00000 0.77406 0.00151 0.77556 + O 6 -0.86843 1.99977 6.85518 0.01348 8.86843 + O 7 -0.87798 1.99978 6.86488 0.01332 8.87798 + ======================================================================= + * Total * -1.00000 7.99841 23.90159 0.10000 32.00000 + + Natural Population + -------------------------------------------------------- + Core 7.99841 ( 99.9802% of 8) + Valence 23.90159 ( 99.5899% of 24) + Natural Minimal Basis 31.90000 ( 99.6875% of 32) + Natural Rydberg Basis 0.10000 ( 0.3125% of 32) + -------------------------------------------------------- + + Atom No Natural Electron Configuration + ---------------------------------------------------------------------------- + C 1 [core]2S( 0.77)2p( 2.37)3S( 0.01)3d( 0.02)4p( 0.04) + C 2 [core]2S( 1.13)2p( 3.57) + H 3 1S( 0.79) + H 4 1S( 0.77) + H 5 1S( 0.77) + O 6 [core]2S( 1.73)2p( 5.13)3p( 0.01) + O 7 [core]2S( 1.73)2p( 5.14)3p( 0.01) + + + 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 31.36786 0.63214 4 7 0 5 1 1 0.43 + 2(2) 1.90 31.35871 0.64129 4 7 0 5 1 1 0.44 + 3(3) 1.90 31.36786 0.63214 4 7 0 5 1 1 0.43 + 4(1) 1.80 31.36786 0.63214 4 7 0 5 1 1 0.43 + 5(2) 1.80 31.35871 0.64129 4 7 0 5 1 1 0.44 + 6(3) 1.80 31.36786 0.63214 4 7 0 5 1 1 0.43 + 7(1) 1.70 31.36786 0.63214 4 7 0 5 1 1 0.43 + 8(2) 1.70 31.35871 0.64129 4 7 0 5 1 1 0.44 + 9(3) 1.70 31.36786 0.63214 4 7 0 5 1 1 0.43 + 10(1) 1.60 31.01340 0.98660 4 6 0 6 0 1 0.44 + 11(2) 1.60 31.01340 0.98660 4 6 0 6 0 1 0.44 + 12(1) 1.50 31.01340 0.98660 4 6 0 6 0 1 0.44 + 13(2) 1.50 31.01340 0.98660 4 6 0 6 0 1 0.44 + 14(1) 1.90 31.36786 0.63214 4 7 0 5 1 1 0.43 + ----------------------------------------------------------------------------- + + Structure accepted: RESONANCE keyword permits strongly delocalized structure + + -------------------------------------------------------- + Core 7.99841 ( 99.980% of 8) + Valence Lewis 23.36945 ( 97.373% of 24) + ================== ============================ + Total Lewis 31.36786 ( 98.025% of 32) + ----------------------------------------------------- + Valence non-Lewis 0.55595 ( 1.737% of 32) + Rydberg non-Lewis 0.07620 ( 0.238% of 32) + ================== ============================ + Total non-Lewis 0.63214 ( 1.975% of 32) + -------------------------------------------------------- + + + (Occupancy) Bond orbital/ Coefficients/ Hybrids + --------------------------------------------------------------------------------- + 1. (1.99328) BD ( 1) C 1 - C 2 + ( 47.69%) 0.6906* C 1 s( 35.82%)p 1.79( 64.13%)d 0.00( 0.05%) + 0.0001 0.5970 0.0433 0.0011 0.0024 + 0.8001 -0.0016 -0.0180 0.0025 -0.0289 + -0.0020 0.0000 0.0017 -0.0001 0.0000 + 0.0000 0.0000 -0.0019 0.0000 0.0000 + 0.0222 -0.0012 + ( 52.31%) 0.7233* C 2 s( 27.14%)p 2.68( 72.80%)d 0.00( 0.06%) + 0.0002 0.5210 -0.0067 -0.0007 0.0008 + -0.8531 0.0099 0.0012 0.0041 0.0036 + -0.0039 -0.0009 -0.0008 -0.0001 0.0000 + 0.0000 0.0000 -0.0016 0.0000 0.0000 + 0.0217 -0.0095 + 2. (1.99769) BD ( 1) C 1 - O 6 + ( 34.40%) 0.5865* C 1 s( 32.20%)p 2.10( 67.61%)d 0.01( 0.19%) + 0.0001 0.5667 -0.0300 -0.0021 -0.0020 + -0.4457 -0.0402 0.0001 0.0045 -0.6885 + -0.0421 0.0073 0.0050 -0.0007 0.0000 + 0.0000 0.0000 0.0353 0.0000 0.0000 + -0.0191 -0.0167 + ( 65.60%) 0.8099* O 6 s( 39.01%)p 1.56( 60.87%)d 0.00( 0.12%) + 0.0000 0.6242 -0.0210 -0.0005 0.0002 + 0.3894 -0.0127 -0.0011 0.0006 0.6754 + -0.0281 -0.0015 0.0002 -0.0005 0.0000 + 0.0000 0.0000 0.0261 0.0000 0.0000 + -0.0157 -0.0153 + 3. (1.99288) BD ( 2) C 1 - O 6 + ( 21.85%) 0.4674* C 1 s( 0.00%)p 1.00( 99.39%)d 0.01( 0.61%) + 0.0000 0.0013 0.0000 0.0000 0.0000 + -0.0008 -0.0001 0.0000 0.0000 0.0005 + 0.0000 0.0000 0.0000 0.9954 -0.0510 + 0.0180 0.0105 0.0000 -0.0380 -0.0680 + -0.0001 -0.0001 + ( 78.15%) 0.8840* O 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) + 0.0000 0.0003 0.0000 0.0000 0.0000 + 0.0003 0.0000 0.0000 0.0000 0.0002 + 0.0000 0.0000 0.0000 0.9996 -0.0028 + -0.0022 -0.0012 0.0000 0.0149 0.0249 + 0.0000 0.0000 + 4. (1.99731) BD ( 1) C 1 - O 7 + ( 34.39%) 0.5865* C 1 s( 32.05%)p 2.11( 67.76%)d 0.01( 0.19%) + 0.0001 0.5654 -0.0282 -0.0014 -0.0018 + -0.3938 -0.0379 -0.0014 0.0044 0.7204 + 0.0439 -0.0079 -0.0051 -0.0015 0.0001 + 0.0000 0.0000 -0.0318 0.0000 -0.0003 + -0.0240 -0.0178 + ( 65.61%) 0.8100* O 7 s( 38.87%)p 1.57( 61.02%)d 0.00( 0.11%) + 0.0000 0.6231 -0.0225 -0.0022 0.0002 + 0.3390 -0.0105 -0.0003 -0.0003 -0.7030 + 0.0292 0.0011 0.0002 -0.0040 0.0000 + 0.0000 0.0000 -0.0232 0.0000 0.0001 + -0.0193 -0.0153 + 5. (1.99091) BD ( 1) C 2 - H 3 + ( 60.61%) 0.7785* C 2 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) + -0.0001 0.5000 0.0014 -0.0016 -0.0003 + 0.3015 -0.0091 -0.0018 0.0016 -0.8114 + -0.0048 -0.0003 -0.0013 -0.0030 0.0000 + 0.0000 0.0000 -0.0127 0.0000 0.0001 + -0.0158 -0.0118 + ( 39.39%) 0.6276* H 3 s( 99.97%)p 0.00( 0.03%) + 0.9998 0.0004 0.0001 0.0003 -0.0057 + 0.0172 0.0001 + 6. (1.97846) BD ( 1) C 2 - H 4 + ( 61.02%) 0.7812* C 2 s( 23.92%)p 3.18( 76.02%)d 0.00( 0.06%) + -0.0001 0.4891 0.0006 0.0010 -0.0002 + 0.2999 -0.0106 0.0003 -0.0001 0.4100 + 0.0045 0.0004 0.0005 0.7085 0.0044 + 0.0014 0.0007 0.0070 0.0088 0.0174 + -0.0032 0.0119 + ( 38.98%) 0.6243* H 4 s( 99.97%)p 0.00( 0.03%) + 0.9998 0.0000 0.0004 -0.0001 -0.0066 + -0.0082 -0.0147 + 7. (1.97858) BD ( 1) C 2 - H 5 + ( 61.02%) 0.7812* C 2 s( 23.93%)p 3.18( 76.01%)d 0.00( 0.06%) + -0.0001 0.4892 0.0006 0.0009 -0.0002 + 0.3002 -0.0106 0.0002 -0.0001 0.4155 + 0.0046 0.0004 0.0005 -0.7051 -0.0043 + -0.0014 -0.0007 0.0071 -0.0088 -0.0175 + -0.0033 0.0117 + ( 38.98%) 0.6243* H 5 s( 99.97%)p 0.00( 0.03%) + 0.9998 0.0000 0.0004 -0.0001 -0.0065 + -0.0083 0.0146 + 8. (1.99961) CR ( 1) C 1 s(100.00%) + 1.0000 -0.0001 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 9. (1.99925) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0001 0.0000 0.0000 0.0000 + 0.0003 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 10. (1.99977) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0003 0.0000 0.0000 0.0000 + -0.0001 0.0000 0.0000 0.0000 -0.0003 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 11. (1.99977) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) + 1.0000 0.0003 0.0000 0.0000 0.0000 + -0.0001 0.0000 0.0000 0.0000 0.0003 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 12. (1.98001) LP ( 1) O 6 s( 61.01%)p 0.64( 38.98%)d 0.00( 0.01%) + -0.0005 0.7810 0.0121 0.0000 -0.0001 + -0.3100 0.0034 -0.0024 -0.0010 -0.5418 + 0.0072 -0.0041 -0.0017 0.0000 0.0000 + 0.0000 0.0000 -0.0078 0.0000 0.0000 + 0.0048 0.0062 + 13. (1.91599) LP ( 2) O 6 s( 0.01%)p99.99( 99.93%)d 4.38( 0.05%) + 0.0001 0.0016 0.0100 0.0044 0.0000 + -0.8664 -0.0146 0.0000 -0.0002 0.4984 + 0.0110 -0.0011 -0.0004 0.0002 0.0000 + 0.0000 0.0000 -0.0106 0.0000 0.0000 + -0.0205 -0.0004 + 14. (1.98043) LP ( 1) O 7 s( 61.16%)p 0.63( 38.83%)d 0.00( 0.01%) + -0.0004 0.7819 0.0126 0.0008 -0.0001 + -0.2745 0.0028 -0.0026 0.0003 0.5593 + -0.0077 0.0048 -0.0005 0.0000 0.0000 + 0.0000 0.0000 0.0069 0.0000 0.0000 + 0.0056 0.0060 + 15. (1.91256) LP ( 2) O 7 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) + 0.0001 -0.0033 0.0085 0.0031 0.0000 + -0.8990 -0.0164 0.0001 -0.0003 -0.4368 + -0.0109 0.0009 0.0004 0.0002 0.0000 + 0.0000 0.0000 0.0136 0.0000 0.0000 + -0.0188 -0.0004 + 16. (1.65136) LP ( 3) O 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) + 0.0000 0.0025 -0.0001 0.0000 0.0000 + 0.0015 0.0000 0.0000 0.0000 -0.0027 + 0.0001 0.0000 0.0000 0.9996 0.0022 + -0.0024 0.0002 -0.0001 0.0127 -0.0247 + -0.0001 -0.0001 + 17. (0.02095) RY*( 1) C 1 s( 0.03%)p99.99( 97.20%)d99.29( 2.77%) + 0.0000 0.0023 0.0160 0.0043 -0.0001 + -0.0026 0.0443 -0.0002 0.0023 -0.0674 + 0.9819 0.0361 0.0124 0.0000 0.0000 + 0.0000 0.0000 -0.1658 0.0000 -0.0003 + -0.0148 -0.0002 + 18. (0.01621) RY*( 2) C 1 s( 19.46%)p 3.40( 66.15%)d 0.74( 14.38%) + 0.0000 0.0437 0.4365 0.0405 -0.0239 + -0.0672 0.8023 -0.0862 0.0620 0.0031 + -0.0438 0.0000 0.0103 0.0000 0.0000 + 0.0000 0.0001 -0.0329 0.0001 0.0006 + 0.3721 0.0652 + 19. (0.00883) RY*( 3) C 1 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) + 0.0000 -0.0002 0.0004 -0.0001 0.0000 + 0.0001 0.0006 0.0002 0.0000 -0.0003 + -0.0004 -0.0005 0.0005 -0.0714 0.0026 + 0.0013 -0.0189 -0.0003 -0.1027 -0.9920 + -0.0003 -0.0001 + 20. (0.00434) RY*( 4) C 1 s( 13.29%)p 1.72( 22.84%)d 4.81( 63.87%) + 0.0000 0.0074 0.3377 -0.1371 0.0000 + 0.0081 0.2467 0.4060 -0.0333 0.0011 + -0.0129 0.0005 -0.0375 0.0000 0.0004 + 0.0001 -0.0002 0.0847 -0.0001 0.0006 + -0.7889 -0.0957 + 21. (0.00286) RY*( 5) C 1 s( 0.07%)p99.99( 14.92%)d99.99( 85.01%) + 0.0000 0.0008 -0.0026 0.0252 -0.0044 + 0.0012 -0.0001 0.0182 0.0183 0.0391 + 0.1455 0.3538 0.0269 0.0000 0.0000 + 0.0000 0.0000 0.9168 -0.0001 -0.0005 + 0.0964 0.0142 + 22. (0.00117) RY*( 6) C 1 s( 0.00%)p 1.00( 46.58%)d 1.15( 53.42%) + 0.0000 0.0000 0.0009 0.0017 -0.0003 + 0.0000 -0.0008 0.0006 0.0012 0.0000 + 0.0000 -0.0001 0.0000 0.0570 0.6656 + 0.0605 -0.1260 -0.0001 0.7270 -0.0751 + 0.0002 0.0009 + 23. (0.00025) RY*( 7) C 1 s( 63.95%)p 0.44( 28.26%)d 0.12( 7.79%) + 0.0000 -0.0160 0.7135 -0.3284 -0.1491 + -0.0337 -0.4506 -0.0706 -0.2703 0.0006 + 0.0125 0.0082 -0.0130 0.0000 0.0005 + 0.0001 0.0000 -0.0078 -0.0005 0.0000 + 0.2170 -0.1755 + 24. (0.00013) RY*( 8) C 1 s( 37.51%)p 1.20( 45.14%)d 0.46( 17.35%) + 0.0000 -0.0081 0.3858 0.4610 0.1171 + -0.0179 -0.2394 -0.2745 0.4924 -0.0019 + -0.0128 0.1508 -0.2303 -0.0001 -0.0018 + -0.0004 0.0003 -0.0503 -0.0010 -0.0001 + -0.1908 0.3669 + 25. (0.00005) RY*( 9) C 1 s( 5.28%)p16.30( 86.00%)d 1.65( 8.73%) + 26. (0.00002) RY*(10) C 1 s( 4.81%)p15.76( 75.89%)d 4.01( 19.30%) + 27. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) + 28. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) + 29. (0.00000) RY*(13) C 1 s( 93.72%)p 0.04( 3.77%)d 0.03( 2.51%) + 30. (0.00000) RY*(14) C 1 s( 17.34%)p 4.17( 72.35%)d 0.59( 10.30%) + 31. (0.00000) RY*(15) C 1 s( 9.23%)p 9.26( 85.46%)d 0.58( 5.31%) + 32. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 54.65%)d 0.83( 45.35%) + 33. (0.00000) RY*(17) C 1 s( 35.23%)p 0.07( 2.53%)d 1.77( 62.24%) + 34. (0.00248) RY*( 1) C 2 s( 0.07%)p99.99( 99.50%)d 5.76( 0.43%) + 0.0000 0.0002 0.0189 0.0195 0.0025 + -0.0055 0.0196 -0.0566 0.0133 -0.0071 + 0.9906 -0.0944 -0.0294 0.0000 -0.0007 + 0.0000 -0.0002 0.0371 -0.0001 0.0007 + -0.0511 -0.0175 + 35. (0.00187) RY*( 2) C 2 s( 46.40%)p 1.15( 53.38%)d 0.00( 0.22%) + 0.0000 -0.0056 0.6810 0.0126 0.0017 + -0.0172 -0.7244 -0.0908 0.0134 -0.0014 + -0.0011 0.0176 -0.0040 0.0000 -0.0004 + 0.0001 0.0000 0.0031 -0.0002 0.0000 + 0.0237 0.0397 + 36. (0.00050) RY*( 3) C 2 s( 0.00%)p 1.00( 79.56%)d 0.26( 20.44%) + 0.0000 0.0000 -0.0002 0.0012 0.0001 + 0.0001 -0.0001 0.0039 -0.0005 0.0000 + -0.0004 0.0004 0.0011 0.0084 -0.8389 + -0.2626 -0.1510 0.0008 -0.4372 0.1152 + 0.0028 -0.0007 + 37. (0.00030) RY*( 4) C 2 s( 0.01%)p99.99( 24.18%)d99.99( 75.81%) + 0.0000 -0.0006 -0.0033 0.0099 0.0017 + 0.0020 -0.0220 0.0205 0.0010 0.0144 + -0.0098 -0.4848 0.0740 0.0000 -0.0004 + -0.0005 0.0001 -0.8706 -0.0006 -0.0002 + 0.0054 -0.0136 + 38. (0.00019) RY*( 5) C 2 s( 5.31%)p12.69( 67.46%)d 5.12( 27.23%) + 0.0000 -0.0011 -0.0288 0.2281 0.0166 + 0.0120 -0.1071 0.7866 -0.0672 -0.0084 + 0.0554 -0.0847 -0.1711 -0.0002 0.0003 + 0.0057 -0.0015 0.0589 0.0075 0.0011 + 0.5184 0.0000 + 39. (0.00013) RY*( 6) C 2 s( 37.94%)p 1.28( 48.56%)d 0.36( 13.50%) + 0.0000 0.0078 0.5877 -0.1820 0.0275 + 0.0148 0.5681 -0.1320 -0.3765 -0.0011 + -0.0045 -0.0023 -0.0589 0.0000 0.0000 + 0.0006 0.0001 -0.0228 0.0000 -0.0007 + 0.3637 -0.0477 + 40. (0.00013) RY*( 7) C 2 s( 0.00%)p 1.00( 46.49%)d 1.15( 53.51%) + 0.0000 0.0000 -0.0001 0.0031 0.0003 + 0.0001 -0.0009 0.0057 -0.0009 -0.0001 + 0.0007 -0.0011 -0.0050 0.0163 0.3674 + -0.5098 0.2641 0.0011 -0.5998 -0.4187 + 0.0033 -0.0015 + 41. (0.00000) RY*( 8) C 2 s( 0.11%)p99.99( 76.55%)d99.99( 23.34%) + 42. (0.00000) RY*( 9) C 2 s( 0.25%)p99.99( 97.64%)d 8.36( 2.11%) + 43. (0.00000) RY*(10) C 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) + 44. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 62.62%)d 0.60( 37.38%) + 45. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 97.30%)d 0.03( 2.70%) + 46. (0.00000) RY*(13) C 2 s( 4.58%)p19.66( 90.12%)d 1.16( 5.30%) + 47. (0.00000) RY*(14) C 2 s( 83.94%)p 0.07( 5.50%)d 0.13( 10.56%) + 48. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 14.10%)d 6.09( 85.90%) + 49. (0.00000) RY*(16) C 2 s( 21.45%)p 1.71( 36.78%)d 1.95( 41.77%) + 50. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 0.44%)d99.99( 99.55%) + 51. (0.00075) RY*( 1) H 3 s( 99.01%)p 0.01( 0.99%) + -0.0020 0.9950 0.0031 -0.0009 -0.0683 + 0.0725 -0.0005 + 52. (0.00021) RY*( 2) H 3 s( 47.70%)p 1.10( 52.30%) + 0.0027 -0.0178 0.6770 0.1354 -0.6220 + -0.3690 -0.0016 + 53. (0.00012) RY*( 3) H 3 s( 97.21%)p 0.03( 2.79%) + 0.0023 0.0116 -0.3057 0.9373 -0.0317 + -0.1640 -0.0028 + 54. (0.00008) RY*( 4) H 3 s( 53.61%)p 0.87( 46.39%) + 55. (0.00007) RY*( 5) H 3 s( 0.00%)p 1.00(100.00%) + 56. (0.00003) RY*( 6) H 3 s( 2.51%)p38.86( 97.49%) + 57. (0.00069) RY*( 1) H 4 s( 97.41%)p 0.03( 2.59%) + -0.0023 0.9869 0.0141 0.0043 -0.1204 + -0.0969 -0.0447 + 58. (0.00026) RY*( 2) H 4 s( 39.37%)p 1.54( 60.63%) + -0.0015 -0.0878 0.6108 0.1136 -0.7407 + 0.0096 0.2400 + 59. (0.00012) RY*( 3) H 4 s( 9.53%)p 9.50( 90.47%) + -0.0013 0.0506 0.1526 0.2635 0.0000 + 0.7922 -0.5264 + 60. (0.00009) RY*( 4) H 4 s( 83.88%)p 0.19( 16.12%) + 61. (0.00005) RY*( 5) H 4 s( 66.98%)p 0.49( 33.02%) + 62. (0.00003) RY*( 6) H 4 s( 2.87%)p33.89( 97.13%) + 63. (0.00069) RY*( 1) H 5 s( 97.47%)p 0.03( 2.53%) + -0.0023 0.9872 0.0136 0.0041 -0.1179 + -0.0975 0.0434 + 64. (0.00026) RY*( 2) H 5 s( 39.29%)p 1.55( 60.71%) + -0.0015 -0.0857 0.6104 0.1140 -0.7410 + 0.0111 -0.2407 + 65. (0.00012) RY*( 3) H 5 s( 9.88%)p 9.12( 90.12%) + -0.0013 0.0511 0.1532 0.2697 0.0007 + 0.7863 0.5319 + 66. (0.00009) RY*( 4) H 5 s( 83.79%)p 0.19( 16.21%) + 67. (0.00005) RY*( 5) H 5 s( 66.72%)p 0.50( 33.28%) + 68. (0.00003) RY*( 6) H 5 s( 2.88%)p33.76( 97.12%) + 69. (0.00388) RY*( 1) O 6 s( 7.93%)p11.49( 91.13%)d 0.12( 0.95%) + 0.0000 0.0016 0.2766 0.0523 0.0015 + 0.0187 -0.8706 0.0580 -0.0406 -0.0030 + 0.3779 0.0700 -0.0168 0.0000 -0.0003 + -0.0001 0.0000 0.0249 0.0000 0.0000 + 0.0936 -0.0100 + 70. (0.00131) RY*( 2) O 6 s( 0.00%)p 1.00( 98.82%)d 0.01( 1.18%) + 0.0000 0.0000 0.0006 0.0002 0.0000 + 0.0000 -0.0003 0.0000 -0.0001 0.0000 + -0.0001 0.0000 0.0000 0.0056 0.9859 + 0.1212 -0.0388 0.0001 0.0032 -0.1087 + -0.0001 0.0000 + 71. (0.00066) RY*( 3) O 6 s( 48.91%)p 0.96( 47.01%)d 0.08( 4.08%) + 0.0000 -0.0045 0.5460 -0.4370 0.0056 + 0.0001 -0.1355 0.0891 0.0059 -0.0037 + -0.6487 0.1229 0.0887 0.0000 -0.0003 + -0.0004 0.0003 -0.1789 -0.0001 -0.0001 + -0.0932 -0.0058 + 72. (0.00014) RY*( 4) O 6 s( 21.55%)p 2.76( 59.49%)d 0.88( 18.95%) + 0.0000 0.0156 0.4379 0.1468 0.0445 + 0.0229 0.3609 0.3574 -0.0238 0.0306 + 0.4072 0.1394 0.3868 0.0000 -0.0001 + 0.0003 -0.0002 -0.3984 -0.0002 -0.0001 + 0.1741 0.0222 + 73. (0.00008) RY*( 5) O 6 s( 18.05%)p 3.60( 64.94%)d 0.94( 17.01%) + 74. (0.00004) RY*( 6) O 6 s( 50.73%)p 0.53( 26.82%)d 0.44( 22.45%) + 75. (0.00003) RY*( 7) O 6 s( 0.00%)p 1.00( 72.54%)d 0.38( 27.45%) + 76. (0.00001) RY*( 8) O 6 s( 9.01%)p10.10( 90.95%)d 0.01( 0.05%) + 77. (0.00000) RY*( 9) O 6 s( 2.78%)p34.84( 96.67%)d 0.20( 0.56%) + 78. (0.00000) RY*(10) O 6 s( 3.41%)p28.21( 96.27%)d 0.09( 0.32%) + 79. (0.00000) RY*(11) O 6 s( 99.53%)p 0.00( 0.41%)d 0.00( 0.05%) + 80. (0.00000) RY*(12) O 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) + 81. (0.00000) RY*(13) O 6 s( 16.81%)p 1.21( 20.36%)d 3.74( 62.84%) + 82. (0.00000) RY*(14) O 6 s( 0.00%)p 1.00( 15.42%)d 5.48( 84.58%) + 83. (0.00000) RY*(15) O 6 s( 0.00%)p 1.00( 13.30%)d 6.52( 86.70%) + 84. (0.00001) RY*(16) O 6 s( 17.29%)p 0.23( 3.91%)d 4.56( 78.79%) + 85. (0.00000) RY*(17) O 6 s( 3.96%)p 0.57( 2.26%)d23.67( 93.78%) + 86. (0.00390) RY*( 1) O 7 s( 4.45%)p21.25( 94.61%)d 0.21( 0.94%) + 0.0000 0.0016 0.2105 0.0142 0.0022 + 0.0189 -0.9123 0.0284 0.0385 0.0026 + -0.3240 -0.0736 -0.0282 0.0000 -0.0004 + -0.0001 0.0000 -0.0321 0.0000 0.0000 + 0.0908 -0.0092 + 87. (0.00107) RY*( 2) O 7 s( 0.00%)p 1.00( 97.99%)d 0.02( 2.01%) + 0.0000 0.0000 0.0006 0.0002 0.0000 + 0.0000 -0.0003 -0.0001 0.0000 0.0000 + 0.0001 0.0001 -0.0001 0.0013 0.9798 + 0.1171 0.0791 -0.0001 0.0242 0.1396 + -0.0001 0.0000 + 88. (0.00064) RY*( 3) O 7 s( 43.59%)p 1.17( 51.01%)d 0.12( 5.39%) + 0.0000 0.0049 -0.4011 0.5244 -0.0048 + 0.0023 0.1493 -0.1017 -0.0026 -0.0074 + -0.6646 0.1852 -0.0372 0.0000 0.0002 + 0.0002 0.0002 -0.2214 0.0001 -0.0001 + 0.0700 -0.0030 + 89. (0.00012) RY*( 4) O 7 s( 15.64%)p 3.92( 61.34%)d 1.47( 23.02%) + 0.0000 0.0156 0.3900 0.0388 0.0504 + 0.0215 0.2669 0.3304 0.1143 -0.0309 + -0.4189 -0.2662 0.4150 0.0000 0.0000 + 0.0003 0.0003 0.4377 -0.0003 0.0002 + 0.1915 0.0450 + 90. (0.00007) RY*( 5) O 7 s( 32.35%)p 1.93( 62.28%)d 0.17( 5.37%) + 91. (0.00003) RY*( 6) O 7 s( 61.74%)p 0.24( 14.95%)d 0.38( 23.31%) + 92. (0.00000) RY*( 7) O 7 s( 2.84%)p24.74( 70.33%)d 9.44( 26.83%) + 93. (0.00001) RY*( 8) O 7 s( 2.99%)p31.90( 95.25%)d 0.59( 1.77%) + 94. (0.00000) RY*( 9) O 7 s( 2.13%)p45.69( 97.12%)d 0.35( 0.75%) + 95. (0.00000) RY*(10) O 7 s( 99.49%)p 0.00( 0.47%)d 0.00( 0.04%) + 96. (0.00000) RY*(11) O 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) + 97. (0.00000) RY*(12) O 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) + 98. (0.00000) RY*(13) O 7 s( 29.89%)p 1.48( 44.12%)d 0.87( 25.98%) + 99. (0.00001) RY*(14) O 7 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) + 100. (0.00000) RY*(15) O 7 s( 0.00%)p 1.00( 2.01%)d48.74( 97.99%) + 101. (0.00001) RY*(16) O 7 s( 2.33%)p 3.02( 7.05%)d38.81( 90.62%) + 102. (0.00000) RY*(17) O 7 s( 2.51%)p 0.68( 1.70%)d38.18( 95.79%) + 103. (0.06700) BD*( 1) C 1 - C 2 + ( 52.31%) 0.7233* C 1 s( 35.82%)p 1.79( 64.13%)d 0.00( 0.05%) + 0.0001 0.5970 0.0433 0.0011 0.0024 + 0.8001 -0.0016 -0.0180 0.0025 -0.0289 + -0.0020 0.0000 0.0017 -0.0001 0.0000 + 0.0000 0.0000 -0.0019 0.0000 0.0000 + 0.0222 -0.0012 + ( 47.69%) -0.6906* C 2 s( 27.14%)p 2.68( 72.80%)d 0.00( 0.06%) + 0.0002 0.5210 -0.0067 -0.0007 0.0008 + -0.8531 0.0099 0.0012 0.0041 0.0036 + -0.0039 -0.0009 -0.0008 -0.0001 0.0000 + 0.0000 0.0000 -0.0016 0.0000 0.0000 + 0.0217 -0.0095 + 104. (0.05142) BD*( 1) C 1 - O 6 + ( 65.60%) 0.8099* C 1 s( 32.20%)p 2.10( 67.61%)d 0.01( 0.19%) + 0.0001 0.5667 -0.0300 -0.0021 -0.0020 + -0.4457 -0.0402 0.0001 0.0045 -0.6885 + -0.0421 0.0073 0.0050 -0.0007 0.0000 + 0.0000 0.0000 0.0353 0.0000 0.0000 + -0.0191 -0.0167 + ( 34.40%) -0.5865* O 6 s( 39.01%)p 1.56( 60.87%)d 0.00( 0.12%) + 0.0000 0.6242 -0.0210 -0.0005 0.0002 + 0.3894 -0.0127 -0.0011 0.0006 0.6754 + -0.0281 -0.0015 0.0002 -0.0005 0.0000 + 0.0000 0.0000 0.0261 0.0000 0.0000 + -0.0157 -0.0153 + 105. (0.37017) BD*( 2) C 1 - O 6 + ( 78.15%) 0.8840* C 1 s( 0.00%)p 1.00( 99.39%)d 0.01( 0.61%) + 0.0000 0.0013 0.0000 0.0000 0.0000 + -0.0008 -0.0001 0.0000 0.0000 0.0005 + 0.0000 0.0000 0.0000 0.9954 -0.0510 + 0.0180 0.0105 0.0000 -0.0380 -0.0680 + -0.0001 -0.0001 + ( 21.85%) -0.4674* O 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) + 0.0000 0.0003 0.0000 0.0000 0.0000 + 0.0003 0.0000 0.0000 0.0000 0.0002 + 0.0000 0.0000 0.0000 0.9996 -0.0028 + -0.0022 -0.0012 0.0000 0.0149 0.0249 + 0.0000 0.0000 + 106. (0.05119) BD*( 1) C 1 - O 7 + ( 65.61%) 0.8100* C 1 s( 32.05%)p 2.11( 67.76%)d 0.01( 0.19%) + 0.0001 0.5654 -0.0282 -0.0014 -0.0018 + -0.3938 -0.0379 -0.0014 0.0044 0.7204 + 0.0439 -0.0079 -0.0051 -0.0015 0.0001 + 0.0000 0.0000 -0.0318 0.0000 -0.0003 + -0.0240 -0.0178 + ( 34.39%) -0.5865* O 7 s( 38.87%)p 1.57( 61.02%)d 0.00( 0.11%) + 0.0000 0.6231 -0.0225 -0.0022 0.0002 + 0.3390 -0.0105 -0.0003 -0.0003 -0.7030 + 0.0292 0.0011 0.0002 -0.0040 0.0000 + 0.0000 0.0000 -0.0232 0.0000 0.0001 + -0.0193 -0.0153 + 107. (0.00600) BD*( 1) C 2 - H 3 + ( 39.39%) 0.6276* C 2 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) + 0.0001 -0.5000 -0.0014 0.0016 0.0003 + -0.3015 0.0091 0.0018 -0.0016 0.8114 + 0.0048 0.0003 0.0013 0.0030 0.0000 + 0.0000 0.0000 0.0127 0.0000 -0.0001 + 0.0158 0.0118 + ( 60.61%) -0.7785* H 3 s( 99.97%)p 0.00( 0.03%) + -0.9998 -0.0004 -0.0001 -0.0003 0.0057 + -0.0172 -0.0001 + 108. (0.00508) BD*( 1) C 2 - H 4 + ( 38.98%) 0.6243* C 2 s( 23.92%)p 3.18( 76.02%)d 0.00( 0.06%) + 0.0001 -0.4891 -0.0006 -0.0010 0.0002 + -0.2999 0.0106 -0.0003 0.0001 -0.4100 + -0.0045 -0.0004 -0.0005 -0.7085 -0.0044 + -0.0014 -0.0007 -0.0070 -0.0088 -0.0174 + 0.0032 -0.0119 + ( 61.02%) -0.7812* H 4 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0000 -0.0004 0.0001 0.0066 + 0.0082 0.0147 + 109. (0.00509) BD*( 1) C 2 - H 5 + ( 38.98%) 0.6243* C 2 s( 23.93%)p 3.18( 76.01%)d 0.00( 0.06%) + 0.0001 -0.4892 -0.0006 -0.0009 0.0002 + -0.3002 0.0106 -0.0002 0.0001 -0.4155 + -0.0046 -0.0004 -0.0005 0.7051 0.0043 + 0.0014 0.0007 -0.0071 0.0088 0.0175 + 0.0033 -0.0117 + ( 61.02%) -0.7812* H 5 s( 99.97%)p 0.00( 0.03%) + -0.9998 0.0000 -0.0004 0.0001 0.0065 + 0.0083 -0.0146 + + + 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 - C 2 90.0 358.6 -- -- -- 90.0 180.1 1.6 + 2. BD ( 1) C 1 - O 6 90.0 240.1 90.0 236.2 3.9 -- -- -- + 3. BD ( 2) C 1 - O 6 90.0 240.1 0.1 146.8 90.0 0.0 0.0 90.0 + 4. BD ( 1) C 1 - O 7 90.0 115.6 90.1 119.7 4.1 -- -- -- + 6. BD ( 1) C 2 - H 4 36.1 54.2 35.3 55.1 1.0 -- -- -- + 7. BD ( 1) C 2 - H 5 143.5 54.5 144.3 55.5 1.0 -- -- -- + 12. LP ( 1) O 6 -- -- 90.0 240.2 -- -- -- -- + 13. LP ( 2) O 6 -- -- 90.0 150.0 -- -- -- -- + 14. LP ( 1) O 7 -- -- 90.0 116.2 -- -- -- -- + 15. LP ( 2) O 7 -- -- 90.0 206.0 -- -- -- -- + 16. LP ( 3) O 7 -- -- 0.2 299.6 -- -- -- -- + 105. BD*( 2) C 1 - O 6 90.0 240.1 0.1 146.8 90.0 0.0 0.0 90.0 + + + Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis + + Threshold for printing: 0.50 kcal/mol + E(2) E(j)-E(i) F(i,j) + Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. + =================================================================================================== + + within unit 1 + 1. BD ( 1) C 1 - C 2 / 69. RY*( 1) O 6 1.69 1.34 0.043 + 1. BD ( 1) C 1 - C 2 / 86. RY*( 1) O 7 1.77 1.35 0.044 + 2. BD ( 1) C 1 - O 6 / 17. RY*( 1) C 1 0.87 2.15 0.039 + 2. BD ( 1) C 1 - O 6 /106. BD*( 1) C 1 - O 7 0.78 1.73 0.033 + 3. BD ( 2) C 1 - O 6 / 87. RY*( 2) O 7 0.72 1.13 0.026 + 3. BD ( 2) C 1 - O 6 /105. BD*( 2) C 1 - O 6 1.39 0.50 0.026 + 3. BD ( 2) C 1 - O 6 /108. BD*( 1) C 2 - H 4 1.37 0.94 0.032 + 3. BD ( 2) C 1 - O 6 /109. BD*( 1) C 2 - H 5 1.36 0.94 0.032 + 4. BD ( 1) C 1 - O 7 / 17. RY*( 1) C 1 0.80 2.15 0.037 + 4. BD ( 1) C 1 - O 7 / 34. RY*( 1) C 2 0.64 1.86 0.031 + 4. BD ( 1) C 1 - O 7 /104. BD*( 1) C 1 - O 6 0.77 1.73 0.033 + 4. BD ( 1) C 1 - O 7 /107. BD*( 1) C 2 - H 3 0.53 1.59 0.026 + 5. BD ( 1) C 2 - H 3 /104. BD*( 1) C 1 - O 6 0.67 1.23 0.026 + 5. BD ( 1) C 2 - H 3 /106. BD*( 1) C 1 - O 7 4.60 1.23 0.068 + 6. BD ( 1) C 2 - H 4 / 22. RY*( 6) C 1 0.52 1.78 0.027 + 6. BD ( 1) C 2 - H 4 /104. BD*( 1) C 1 - O 6 2.10 1.23 0.046 + 6. BD ( 1) C 2 - H 4 /105. BD*( 2) C 1 - O 6 5.58 0.65 0.059 + 7. BD ( 1) C 2 - H 5 / 22. RY*( 6) C 1 0.51 1.78 0.027 + 7. BD ( 1) C 2 - H 5 /104. BD*( 1) C 1 - O 6 2.12 1.23 0.046 + 7. BD ( 1) C 2 - H 5 /105. BD*( 2) C 1 - O 6 5.53 0.65 0.059 + 8. CR ( 1) C 1 / 35. RY*( 2) C 2 0.77 11.13 0.083 + 9. CR ( 1) C 2 / 18. RY*( 2) C 1 1.13 11.27 0.101 + 9. CR ( 1) C 2 / 23. RY*( 7) C 1 0.67 13.51 0.085 + 9. CR ( 1) C 2 / 51. RY*( 1) H 3 0.53 10.89 0.068 + 10. CR ( 1) O 6 / 17. RY*( 1) C 1 4.21 20.02 0.260 + 10. CR ( 1) O 6 / 18. RY*( 2) C 1 1.75 20.09 0.168 + 10. CR ( 1) O 6 /106. BD*( 1) C 1 - O 7 0.62 19.60 0.100 + 11. CR ( 1) O 7 / 17. RY*( 1) C 1 3.97 20.02 0.253 + 11. CR ( 1) O 7 / 18. RY*( 2) C 1 1.87 20.09 0.174 + 11. CR ( 1) O 7 /104. BD*( 1) C 1 - O 6 0.62 19.60 0.100 + 12. LP ( 1) O 6 / 17. RY*( 1) C 1 11.80 1.86 0.132 + 12. LP ( 1) O 6 / 18. RY*( 2) C 1 4.38 1.93 0.082 + 12. LP ( 1) O 6 / 20. RY*( 4) C 1 0.73 2.75 0.040 + 12. LP ( 1) O 6 / 31. RY*( 15) C 1 0.84 2.65 0.042 + 12. LP ( 1) O 6 /103. BD*( 1) C 1 - C 2 2.12 1.26 0.047 + 12. LP ( 1) O 6 /106. BD*( 1) C 1 - O 7 2.09 1.43 0.049 + 13. LP ( 2) O 6 / 18. RY*( 2) C 1 1.63 1.47 0.044 + 13. LP ( 2) O 6 / 20. RY*( 4) C 1 0.89 2.29 0.041 + 13. LP ( 2) O 6 / 21. RY*( 5) C 1 0.68 2.69 0.039 + 13. LP ( 2) O 6 /103. BD*( 1) C 1 - C 2 17.31 0.81 0.106 + 13. LP ( 2) O 6 /106. BD*( 1) C 1 - O 7 23.77 0.98 0.137 + 14. LP ( 1) O 7 / 17. RY*( 1) C 1 10.96 1.86 0.127 + 14. LP ( 1) O 7 / 18. RY*( 2) C 1 4.62 1.93 0.084 + 14. LP ( 1) O 7 / 20. RY*( 4) C 1 0.92 2.74 0.045 + 14. LP ( 1) O 7 / 31. RY*( 15) C 1 0.90 2.65 0.044 + 14. LP ( 1) O 7 /103. BD*( 1) C 1 - C 2 2.10 1.26 0.047 + 14. LP ( 1) O 7 /104. BD*( 1) C 1 - O 6 1.96 1.44 0.048 + 15. LP ( 2) O 7 / 18. RY*( 2) C 1 1.65 1.47 0.045 + 15. LP ( 2) O 7 / 20. RY*( 4) C 1 1.04 2.29 0.044 + 15. LP ( 2) O 7 / 21. RY*( 5) C 1 0.55 2.69 0.035 + 15. LP ( 2) O 7 /103. BD*( 1) C 1 - C 2 16.76 0.80 0.104 + 15. LP ( 2) O 7 /104. BD*( 1) C 1 - O 6 23.54 0.98 0.137 + 15. LP ( 2) O 7 /107. BD*( 1) C 2 - H 3 1.23 0.84 0.029 + 16. LP ( 3) O 7 / 19. RY*( 3) C 1 4.01 2.02 0.088 + 16. LP ( 3) O 7 / 32. RY*( 16) C 1 0.82 1.54 0.035 + 16. LP ( 3) O 7 / 87. RY*( 2) O 7 0.81 1.00 0.028 + 16. LP ( 3) O 7 /105. BD*( 2) C 1 - O 6 140.83 0.37 0.205 + 105. BD*( 2) C 1 - O 6 / 19. RY*( 3) C 1 2.96 1.65 0.143 + 105. BD*( 2) C 1 - O 6 / 32. RY*( 16) C 1 1.00 1.17 0.071 + 105. BD*( 2) C 1 - O 6 / 70. RY*( 2) O 6 2.21 0.58 0.074 + 105. BD*( 2) C 1 - O 6 / 83. RY*( 15) O 6 0.52 2.89 0.080 + 105. BD*( 2) C 1 - O 6 / 87. RY*( 2) O 7 0.97 0.63 0.051 + 105. BD*( 2) C 1 - O 6 /108. BD*( 1) C 2 - H 4 1.47 0.44 0.052 + 105. BD*( 2) C 1 - O 6 /109. BD*( 1) C 2 - H 5 1.46 0.44 0.052 + + + Natural Bond Orbitals (Summary): + + Principal Delocalizations + NBO Occupancy Energy (geminal,vicinal,remote) + ==================================================================================== + Molecular unit 1 (C2H3O2) + 1. BD ( 1) C 1 - C 2 1.99328 -0.70150 86(v),69(v) + 2. BD ( 1) C 1 - O 6 1.99769 -1.08188 17(g),106(g) + 3. BD ( 2) C 1 - O 6 1.99288 -0.43076 105(g),108(v),109(v),87(v) + 4. BD ( 1) C 1 - O 7 1.99731 -1.07743 17(g),104(g),34(v),107(v) + 5. BD ( 1) C 2 - H 3 1.99091 -0.57983 106(v),104(v) + 6. BD ( 1) C 2 - H 4 1.97846 -0.57620 105(v),104(v),22(v) + 7. BD ( 1) C 2 - H 5 1.97858 -0.57622 105(v),104(v),22(v) + 8. CR ( 1) C 1 1.99961 -10.26189 35(v) + 9. CR ( 1) C 2 1.99925 -10.12385 18(v),23(v),51(v) + 10. CR ( 1) O 6 1.99977 -18.95281 17(v),18(v),106(v) + 11. CR ( 1) O 7 1.99977 -18.95231 17(v),18(v),104(v) + 12. LP ( 1) O 6 1.98001 -0.78652 17(v),18(v),103(v),106(v) + 31(v),20(v) + 13. LP ( 2) O 6 1.91599 -0.32966 106(v),103(v),18(v),20(v) + 21(v) + 14. LP ( 1) O 7 1.98043 -0.78605 17(v),18(v),103(v),104(v) + 20(v),31(v) + 15. LP ( 2) O 7 1.91256 -0.32812 104(v),103(v),18(v),107(r) + 20(v),21(v) + 16. LP ( 3) O 7 1.65136 -0.30088 105(v),19(v),32(v),87(g) + 17. RY*( 1) C 1 0.02095 1.06941 + 18. RY*( 2) C 1 0.01621 1.14125 + 19. RY*( 3) C 1 0.00883 1.71505 + 20. RY*( 4) C 1 0.00434 1.95853 + 21. RY*( 5) C 1 0.00286 2.35801 + 22. RY*( 6) C 1 0.00117 1.20802 + 23. RY*( 7) C 1 0.00025 3.38220 + 24. RY*( 8) C 1 0.00013 2.17526 + 25. RY*( 9) C 1 0.00005 2.05619 + 26. RY*( 10) C 1 0.00002 1.25380 + 27. RY*( 11) C 1 0.00000 0.32351 + 28. RY*( 12) C 1 0.00000 2.58944 + 29. RY*( 13) C 1 0.00000 18.93553 + 30. RY*( 14) C 1 0.00000 2.28727 + 31. RY*( 15) C 1 0.00000 1.86759 + 32. RY*( 16) C 1 0.00000 1.24316 + 33. RY*( 17) C 1 0.00000 1.63448 + 34. RY*( 1) C 2 0.00248 0.77917 + 35. RY*( 2) C 2 0.00187 0.87300 + 36. RY*( 3) C 2 0.00050 0.80639 + 37. RY*( 4) C 2 0.00030 1.73840 + 38. RY*( 5) C 2 0.00019 1.73523 + 39. RY*( 6) C 2 0.00013 1.55971 + 40. RY*( 7) C 2 0.00013 1.45190 + 41. RY*( 8) C 2 0.00000 1.62652 + 42. RY*( 9) C 2 0.00000 2.17317 + 43. RY*( 10) C 2 0.00000 23.35814 + 44. RY*( 11) C 2 0.00000 1.83236 + 45. RY*( 12) C 2 0.00000 2.43710 + 46. RY*( 13) C 2 0.00000 2.04205 + 47. RY*( 14) C 2 0.00000 0.80450 + 48. RY*( 15) C 2 0.00000 1.76503 + 49. RY*( 16) C 2 0.00000 1.45485 + 50. RY*( 17) C 2 0.00000 2.20308 + 51. RY*( 1) H 3 0.00075 0.76956 + 52. RY*( 2) H 3 0.00021 1.13508 + 53. RY*( 3) H 3 0.00012 2.06999 + 54. RY*( 4) H 3 0.00008 1.16474 + 55. RY*( 5) H 3 0.00007 1.82734 + 56. RY*( 6) H 3 0.00003 2.64784 + 57. RY*( 1) H 4 0.00069 0.68650 + 58. RY*( 2) H 4 0.00026 1.38058 + 59. RY*( 3) H 4 0.00012 1.73559 + 60. RY*( 4) H 4 0.00009 2.39669 + 61. RY*( 5) H 4 0.00005 0.84635 + 62. RY*( 6) H 4 0.00003 2.63016 + 63. RY*( 1) H 5 0.00069 0.68640 + 64. RY*( 2) H 5 0.00026 1.38169 + 65. RY*( 3) H 5 0.00012 1.73093 + 66. RY*( 4) H 5 0.00009 2.39598 + 67. RY*( 5) H 5 0.00005 0.85135 + 68. RY*( 6) H 5 0.00003 2.62896 + 69. RY*( 1) O 6 0.00388 0.64133 + 70. RY*( 2) O 6 0.00131 0.65087 + 71. RY*( 3) O 6 0.00066 1.05282 + 72. RY*( 4) O 6 0.00014 2.82612 + 73. RY*( 5) O 6 0.00008 2.58567 + 74. RY*( 6) O 6 0.00004 2.12837 + 75. RY*( 7) O 6 0.00003 1.41666 + 76. RY*( 8) O 6 0.00001 2.58777 + 77. RY*( 9) O 6 0.00000 3.05728 + 78. RY*( 10) O 6 0.00000 2.79167 + 79. RY*( 11) O 6 0.00000 49.56253 + 80. RY*( 12) O 6 0.00000 5.11182 + 81. RY*( 13) O 6 0.00000 2.81566 + 82. RY*( 14) O 6 0.00000 2.65942 + 83. RY*( 15) O 6 0.00000 2.95607 + 84. RY*( 16) O 6 0.00001 3.08689 + 85. RY*( 17) O 6 0.00000 3.05218 + 86. RY*( 1) O 7 0.00390 0.64652 + 87. RY*( 2) O 7 0.00107 0.70107 + 88. RY*( 3) O 7 0.00064 1.26963 + 89. RY*( 4) O 7 0.00012 3.15454 + 90. RY*( 5) O 7 0.00007 2.33723 + 91. RY*( 6) O 7 0.00003 1.69041 + 92. RY*( 7) O 7 0.00000 3.67291 + 93. RY*( 8) O 7 0.00001 3.54549 + 94. RY*( 9) O 7 0.00000 2.19310 + 95. RY*( 10) O 7 0.00000 49.54217 + 96. RY*( 11) O 7 0.00000 3.82958 + 97. RY*( 12) O 7 0.00000 2.16634 + 98. RY*( 13) O 7 0.00000 1.94403 + 99. RY*( 14) O 7 0.00001 2.99992 + 100. RY*( 15) O 7 0.00000 3.10765 + 101. RY*( 16) O 7 0.00001 3.12871 + 102. RY*( 17) O 7 0.00000 3.06520 + 103. BD*( 1) C 1 - C 2 0.06700 0.47611 + 104. BD*( 1) C 1 - O 6 0.05142 0.65065 + 105. BD*( 2) C 1 - O 6 0.37017 0.06943 19(g),70(g),108(v),109(v) + 32(g),87(v),83(g) + 106. BD*( 1) C 1 - O 7 0.05119 0.64688 + 107. BD*( 1) C 2 - H 3 0.00600 0.51464 + 108. BD*( 1) C 2 - H 4 0.00508 0.50570 + 109. BD*( 1) C 2 - H 5 0.00509 0.50573 + ------------------------------- + Total Lewis 31.36786 ( 98.0246%) + Valence non-Lewis 0.55595 ( 1.7373%) + Rydberg non-Lewis 0.07620 ( 0.2381%) + ------------------------------- + Total unit 1 32.00000 (100.0000%) + Charge unit 1 -1.00000 + Leave Link 607 at Fri Aug 10 08:58:52 2018, MaxMem= 229376000 cpu: 23.7 + (Enter //home/renato/Gaussian09/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding dispersion energy 2nd derivatives to the Hessian. + D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + GePol: Maximum number of non-zero 2nd derivatives = 258 + Leave Link 701 at Fri Aug 10 08:58:59 2018, MaxMem= 229376000 cpu: 24.8 + (Enter //home/renato/Gaussian09/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 10 08:58:59 2018, MaxMem= 229376000 cpu: 0.2 + (Enter //home/renato/Gaussian09/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100527 IOpCl= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + I1Cent= 0 NGrid= 0. + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 10 09:00:04 2018, MaxMem= 229376000 cpu: 257.3 + (Enter //home/renato/Gaussian09/g09/l716.exe) + Dipole = 2.40001724D+00-6.29399021D-02 4.73560597D-04 + Polarizability= 4.75712978D+01 1.30076763D+00 5.91161570D+01 + 7.73248761D-03-2.81278365D-04 3.50338203D+01 + Full mass-weighted force constant matrix: + Low frequencies --- 0.0017 0.0021 0.0022 40.1084 65.4511 75.9328 + Low frequencies --- 86.0347 471.1080 637.8515 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 80.2535 471.1060 637.8206 + Red. masses -- 1.0867 3.1676 2.3257 + Frc consts -- 0.0041 0.4142 0.5575 + IR Inten -- 0.1066 1.6642 15.4445 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.02 -0.01 -0.15 0.00 0.00 0.00 0.30 + 2 6 0.00 0.00 0.01 0.00 0.20 0.00 0.00 0.00 0.03 + 3 1 0.00 0.00 0.54 0.49 0.38 0.00 0.00 0.00 -0.38 + 4 1 0.06 0.50 -0.32 -0.26 0.40 -0.01 0.58 -0.06 -0.19 + 5 1 -0.06 -0.50 -0.32 -0.26 0.40 0.01 -0.57 0.05 -0.19 + 6 8 0.00 0.00 -0.06 -0.21 -0.05 0.00 0.00 0.00 -0.09 + 7 8 0.00 0.00 0.04 0.22 -0.06 0.00 0.00 0.00 -0.11 + 4 5 6 + A A A + Frequencies -- 650.0249 925.8214 1037.3310 + Red. masses -- 6.4276 6.2571 1.4542 + Frc consts -- 1.6001 3.1599 0.9220 + IR Inten -- 49.8783 23.1787 26.1026 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.13 -0.01 -0.01 0.30 -0.01 0.00 0.01 0.00 0.00 + 2 6 0.42 0.01 0.00 -0.33 -0.02 0.00 -0.01 0.17 0.00 + 3 1 0.43 0.00 0.01 -0.35 -0.01 0.00 -0.76 -0.11 0.00 + 4 1 0.44 -0.01 0.01 -0.48 0.06 0.00 0.35 -0.24 0.08 + 5 1 0.46 -0.02 0.00 -0.48 0.06 0.00 0.36 -0.24 -0.08 + 6 8 -0.25 0.22 0.00 0.07 0.32 0.00 -0.04 -0.04 0.00 + 7 8 -0.24 -0.22 0.00 0.03 -0.31 0.00 0.05 -0.06 0.00 + 7 8 9 + A A A + Frequencies -- 1063.3457 1362.5176 1421.4203 + Red. masses -- 1.9527 1.4676 2.5362 + Frc consts -- 1.3009 1.6053 3.0191 + IR Inten -- 21.1268 33.2442 397.4903 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.23 0.12 -0.02 0.00 0.27 0.03 0.00 + 2 6 0.00 0.00 -0.17 0.12 0.01 0.00 -0.11 -0.05 0.00 + 3 1 0.01 0.00 0.38 -0.46 -0.19 0.00 -0.09 -0.02 0.00 + 4 1 -0.60 -0.08 0.15 -0.54 0.02 0.26 0.33 0.38 -0.43 + 5 1 0.59 0.09 0.15 -0.54 0.02 -0.26 0.32 0.37 0.43 + 6 8 0.00 0.00 -0.04 -0.04 -0.05 0.00 -0.09 -0.12 0.00 + 7 8 0.00 0.00 -0.04 -0.04 0.07 0.00 -0.06 0.09 0.00 + 10 11 12 + A A A + Frequencies -- 1457.5449 1462.0886 1528.8111 + Red. masses -- 1.5252 1.0445 4.9653 + Frc consts -- 1.9090 1.3155 6.8376 + IR Inten -- 348.6778 14.0434 1287.6151 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.12 0.10 0.00 0.00 0.00 -0.03 0.06 0.51 0.00 + 2 6 0.08 -0.06 0.00 0.00 0.00 -0.05 -0.03 -0.02 0.00 + 3 1 -0.46 -0.25 -0.03 -0.01 -0.01 0.71 0.50 0.18 0.00 + 4 1 -0.08 0.53 -0.27 0.32 -0.36 0.04 -0.18 -0.32 0.24 + 5 1 -0.05 0.50 0.27 -0.32 0.39 0.06 -0.18 -0.31 -0.25 + 6 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.10 -0.18 0.00 + 7 8 0.05 -0.08 0.00 0.00 0.00 0.00 0.06 -0.16 0.00 + 13 14 15 + A A A + Frequencies -- 3054.5981 3129.0397 3152.3619 + Red. masses -- 1.0365 1.1011 1.1049 + Frc consts -- 5.6982 6.3517 6.4689 + IR Inten -- 10.2578 18.4463 36.6531 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 -0.05 -0.01 0.00 0.00 0.00 0.09 0.01 -0.09 0.00 + 3 1 0.16 -0.47 0.00 0.00 0.00 0.02 -0.30 0.81 0.00 + 4 1 0.20 0.29 0.50 -0.25 -0.35 -0.56 0.12 0.15 0.29 + 5 1 0.20 0.30 -0.50 0.25 0.35 -0.56 0.12 0.16 -0.28 + 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 1 and mass 1.00783 + Atom 4 has atomic number 1 and mass 1.00783 + Atom 5 has atomic number 1 and mass 1.00783 + Atom 6 has atomic number 8 and mass 15.99491 + Atom 7 has atomic number 8 and mass 15.99491 + Molecular mass: 59.01330 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 153.65940 181.77847 324.26998 + X 0.99978 -0.02078 0.00000 + Y 0.02078 0.99978 0.00000 + Z 0.00000 0.00000 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 0.56367 0.47648 0.26710 + Rotational constants (GHZ): 11.74508 9.92825 5.56555 + Zero-point vibrational energy 128204.3 (Joules/Mol) + 30.64156 (Kcal/Mol) + Warning -- explicit consideration of 2 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 115.47 677.82 917.68 935.24 1332.05 + (Kelvin) 1492.49 1529.92 1960.36 2045.10 2097.08 + 2103.62 2199.62 4394.88 4501.98 4535.54 + + Zero-point correction= 0.048830 (Hartree/Particle) + Thermal correction to Energy= 0.053098 + Thermal correction to Enthalpy= 0.054043 + Thermal correction to Gibbs Free Energy= 0.021924 + Sum of electronic and zero-point Energies= -228.587216 + Sum of electronic and thermal Energies= -228.582949 + Sum of electronic and thermal Enthalpies= -228.582004 + Sum of electronic and thermal Free Energies= -228.614123 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 33.320 12.695 67.599 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 38.146 + Rotational 0.889 2.981 23.720 + Vibrational 31.542 6.733 5.734 + Vibration 1 0.600 1.963 3.885 + Vibration 2 0.828 1.314 0.734 + Q Log10(Q) Ln(Q) + Total Bot 0.823646D-10 -10.084260 -23.219866 + Total V=0 0.237758D+13 12.376135 28.497105 + Vib (Bot) 0.135678D-21 -21.867490 -50.351757 + Vib (Bot) 1 0.256606D+01 0.409267 0.942373 + Vib (Bot) 2 0.357705D+00 -0.446475 -1.028046 + Vib (V=0) 0.391656D+01 0.592905 1.365213 + Vib (V=0) 1 0.311432D+01 0.493364 1.136011 + Vib (V=0) 2 0.111478D+01 0.047189 0.108656 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.178189D+08 7.250880 16.695768 + Rotational 0.340683D+05 4.532351 10.436123 + + AcO-/AcO-.xyz + IR Spectrum + + 33 3 1 111 1 11 + 11 0 5 444 3 00 9 66 4 + 52 5 2 652 6 63 2 53 7 8 + 29 5 9 281 3 37 6 08 1 0 + + XX X X XXX X XX X XX X X + X XX + X XX + X XX + X XX + X X + X + X + X + X + X + X + X + X + X + X + X + X + X + X + + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000043473 -0.000393888 0.000129105 + 2 6 0.000124512 -0.000193516 -0.000012800 + 3 1 0.000037324 -0.000027522 -0.000001266 + 4 1 -0.000084055 0.000039875 0.000104740 + 5 1 -0.000112193 0.000058129 -0.000129668 + 6 8 -0.000004564 0.000254634 -0.000044277 + 7 8 0.000082449 0.000262289 -0.000045834 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000393888 RMS 0.000142410 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.613039D+00 + 2 -0.962445D-02 0.749532D+00 + 3 0.505916D-03 -0.643782D-02 0.256239D+00 + 4 -0.179359D+00 -0.166291D-02 -0.762836D-04 0.472780D+00 + 5 -0.900234D-02 -0.743697D-01 -0.303639D-03 0.129873D-01 0.606774D+00 + 6 -0.671198D-04 -0.294385D-03 -0.968864D-01 -0.998105D-04 -0.845133D-03 + 7 -0.247075D-02 -0.286419D-01 0.247513D-03 -0.810189D-01 -0.849859D-01 + 8 0.498065D-02 -0.181518D-02 0.757594D-05 -0.919174D-01 -0.290142D+00 + 9 -0.246099D-04 -0.372832D-04 -0.325950D-02 0.854252D-03 0.218706D-02 + 10 -0.646475D-02 0.153966D-01 0.302365D-01 -0.761380D-01 0.419793D-01 + 11 0.603442D-03 -0.256685D-02 0.159305D-02 0.424555D-01 -0.110467D+00 + 12 -0.330908D-02 0.347995D-03 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0.709899D-02 + 19 -0.294911D-02 -0.163079D-04 -0.271729D-04 0.332478D-04 -0.157352D-04 + 20 0.563119D-02 0.171435D-03 -0.465139D-03 0.282588D-03 -0.707608D-02 + 21 0.147695D-02 -0.163007D-03 0.396637D-03 -0.244752D-03 0.712494D-02 + 11 12 13 14 15 + 11 0.962553D-01 + 12 -0.127005D-01 0.962774D-01 + 13 -0.370754D-01 0.881277D-02 0.535187D-01 + 14 0.879945D-02 -0.371186D-01 0.703465D-02 0.535365D-01 + 15 -0.345838D-01 -0.345105D-01 0.612320D-02 0.611895D-02 0.498381D-01 + 16 0.110264D-01 -0.110017D-01 0.766509D-02 -0.762554D-02 -0.128587D-04 + 17 0.599429D-02 0.803535D-03 -0.104871D-01 0.144221D-02 0.100566D-01 + 18 -0.777631D-03 -0.602642D-02 -0.145127D-02 0.104977D-01 -0.100529D-01 + 19 0.214678D-02 -0.216758D-02 0.106747D-01 -0.106303D-01 0.000000D+00 + 20 -0.288536D-02 0.963769D-02 -0.747744D-02 -0.156256D-02 0.100689D-01 + 21 -0.965728D-02 0.280774D-02 0.155836D-02 0.749294D-02 -0.100406D-01 + 16 17 18 19 20 + 16 0.253753D-01 + 17 0.815618D-02 0.219651D-01 + 18 0.815298D-02 0.584687D-02 0.219621D-01 + 19 -0.204365D-02 -0.169896D-01 -0.169776D-01 0.242920D-01 + 20 -0.192628D-01 -0.318070D-02 -0.192837D-01 0.934605D-02 0.254281D-01 + 21 -0.192660D-01 -0.192989D-01 -0.316853D-02 0.935798D-02 0.932506D-02 + 21 + 21 0.254554D-01 + Leave Link 716 at Fri Aug 10 09:00:04 2018, MaxMem= 229376000 cpu: 0.4 + (Enter //home/renato/Gaussian09/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Red2BG is reusing G-inverse. + Internal Forces: Max 0.000241567 RMS 0.000089843 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.00060 0.05181 0.05706 0.07677 0.11971 + Eigenvalues --- 0.13755 0.13763 0.22876 0.23336 0.34046 + Eigenvalues --- 0.34353 0.34821 0.35629 0.48666 0.72876 + Angle between quadratic step and forces= 56.88 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00043503 RMS(Int)= 0.00000016 + Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.87541 -0.00004 0.00000 -0.00002 -0.00002 2.87539 + R2 2.38288 0.00019 0.00000 0.00048 0.00048 2.38336 + R3 2.38684 -0.00024 0.00000 -0.00057 -0.00057 2.38628 + R4 2.06019 0.00001 0.00000 0.00003 0.00003 2.06022 + R5 2.06630 -0.00015 0.00000 -0.00044 -0.00044 2.06586 + R6 2.06633 -0.00018 0.00000 -0.00053 -0.00053 2.06580 + A1 2.06804 -0.00007 0.00000 -0.00037 -0.00037 2.06768 + A2 2.04343 0.00000 0.00000 0.00017 0.00017 2.04361 + A3 2.17171 0.00006 0.00000 0.00019 0.00019 2.17190 + A4 1.95369 -0.00001 0.00000 -0.00012 -0.00012 1.95356 + A5 1.91042 -0.00001 0.00000 -0.00008 -0.00008 1.91034 + A6 1.91100 -0.00004 0.00000 -0.00025 -0.00025 1.91075 + A7 1.90686 0.00001 0.00000 0.00007 0.00007 1.90693 + A8 1.90707 0.00001 0.00000 0.00000 0.00000 1.90707 + A9 1.87304 0.00003 0.00000 0.00041 0.00041 1.87345 + D1 0.00343 0.00003 0.00000 -0.00034 -0.00034 0.00309 + D2 -2.11346 0.00003 0.00000 -0.00029 -0.00029 -2.11375 + D3 2.12099 0.00002 0.00000 -0.00059 -0.00059 2.12040 + D4 -3.13775 -0.00003 0.00000 -0.00099 -0.00099 -3.13874 + D5 1.02854 -0.00003 0.00000 -0.00094 -0.00094 1.02760 + D6 -1.02020 -0.00004 0.00000 -0.00124 -0.00124 -1.02143 + Item Value Threshold Converged? + Maximum Force 0.000242 0.000450 YES + RMS Force 0.000090 0.000300 YES + Maximum Displacement 0.001032 0.001800 YES + RMS Displacement 0.000435 0.001200 YES + Predicted change in Energy=-2.615721D-07 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.5216 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.261 -DE/DX = 0.0002 ! + ! R3 R(1,7) 1.2631 -DE/DX = -0.0002 ! + ! R4 R(2,3) 1.0902 -DE/DX = 0.0 ! + ! R5 R(2,4) 1.0934 -DE/DX = -0.0001 ! + ! R6 R(2,5) 1.0935 -DE/DX = -0.0002 ! + ! A1 A(2,1,6) 118.4902 -DE/DX = -0.0001 ! + ! A2 A(2,1,7) 117.08 -DE/DX = 0.0 ! + ! A3 A(6,1,7) 124.4298 -DE/DX = 0.0001 ! + ! A4 A(1,2,3) 111.938 -DE/DX = 0.0 ! + ! A5 A(1,2,4) 109.4588 -DE/DX = 0.0 ! + ! A6 A(1,2,5) 109.4923 -DE/DX = 0.0 ! + ! A7 A(3,2,4) 109.2551 -DE/DX = 0.0 ! + ! A8 A(3,2,5) 109.2668 -DE/DX = 0.0 ! + ! A9 A(4,2,5) 107.3174 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 0.1967 -DE/DX = 0.0 ! + ! D2 D(6,1,2,4) -121.0924 -DE/DX = 0.0 ! + ! D3 D(6,1,2,5) 121.5236 -DE/DX = 0.0 ! + ! D4 D(7,1,2,3) -179.7798 -DE/DX = 0.0 ! + ! D5 D(7,1,2,4) 58.931 -DE/DX = 0.0 ! + ! D6 D(7,1,2,5) -58.4529 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Fri Aug 10 09:00:04 2018, MaxMem= 229376000 cpu: 0.1 + (Enter //home/renato/Gaussian09/g09/l9999.exe) + 1\1\GINC-TARSUS\Freq\RwB97XD\6-311++G(d,p)\C2H3O2(1-)\RENATO\10-Aug-20 + 18\0\\#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311++G + (d,p) Freq\\AcO-/AcO-.xyz\\-1,1\C,-0.1749357472,0.0019196991,-0.000855 + 5492\C,1.3463658218,0.0319523305,0.0007553257\H,1.7336419142,1.0510132 + 845,-0.0083314484\H,1.722210119,-0.5044505819,-0.874814194\H,1.7206356 + 728,-0.4883779144,0.886658705\O,-0.7981674799,1.0980031253,-0.01572766 + 66\O,-0.7276343017,-1.133707736,0.0134413965\\Version=EM64L-G09RevC.01 + \State=1-A\HF=-228.6360469\RMSD=1.113e-09\RMSF=1.424e-04\ZeroPoint=0.0 + 488304\Thermal=0.0530983\Dipole=2.4003274,0.0496966,0.0017469\DipoleDe + riv=1.9612622,-0.0618172,0.0025334,-0.0550416,3.4334082,-0.0406184,0.0 + 023783,-0.0406574,0.3205289,-0.5240228,0.0384374,-0.0006115,0.0882107, + 0.0657054,0.0003988,-0.0008199,0.0003166,0.0838734,0.0072408,-0.070214 + 8,0.0005854,-0.1181344,-0.1375807,0.002323,0.0007102,0.0023464,0.11509 + ,0.0461646,0.013613,0.0306266,0.019099,0.0502475,-0.108806,0.0921351,- + 0.1096083,-0.0372494,0.0461091,0.0129757,-0.0309252,0.0170144,0.054129 + 3,0.107227,-0.0927217,0.1080696,-0.0415367,-1.2872644,0.767565,-0.0107 + 041,0.344941,-2.2107273,0.0199449,-0.0050654,0.0202569,-0.7084717,-1.2 + 494895,-0.7005592,0.0084954,-0.296089,-2.2551825,0.0195307,0.0033834,0 + .0192762,-0.7322344\Polar=47.557268,-1.2366588,59.1260512,0.0233456,-0 + .3156809,35.037956\PG=C01 [X(C2H3O2)]\NImag=0\\0.61303863,-0.00962445, + 0.74953202,0.00050592,-0.00643782,0.25623944,-0.17935913,-0.00166291,- + 0.00007628,0.47278029,-0.00900234,-0.07436967,-0.00030364,0.01298732,0 + .60677406,-0.00006712,-0.00029439,-0.09688643,-0.00009981,-0.00084513, + 0.53687634,-0.00247075,-0.02864190,0.00024751,-0.08101894,-0.08498595, + 0.00077754,0.08575905,0.00498065,-0.00181518,0.00000758,-0.09191737,-0 + .29014213,0.00216723,0.09684153,0.31058575,-0.00002461,-0.00003728,-0. + 00325950,0.00085425,0.00218706,-0.04643262,-0.00090776,-0.00238299,0.0 + 4369211,-0.00646475,0.01539657,0.03023653,-0.07613801,0.04197926,0.078 + 05472,0.00355697,-0.00474434,-0.01001452,0.08115559,0.00060344,-0.0025 + 6685,0.00159305,0.04245546,-0.11046669,-0.10963860,0.01075021,-0.01142 + 998,-0.02324885,-0.04791639,0.11583764,-0.00330908,0.00034800,0.001178 + 38,0.07622524,-0.10806300,-0.21803502,-0.00149075,0.00151004,0.0018194 + 4,-0.08121534,0.11805646,0.23438554,-0.00637045,0.01480009,-0.03048826 + ,-0.07585239,0.04021730,-0.07852613,0.00353177,-0.00455086,0.01010049, + 0.00374373,-0.00610638,0.00922351,0.08084883,0.00067493,-0.00262296,-0 + .00151942,0.04077123,-0.10661468,0.10767909,0.01072386,-0.01101791,0.0 + 2349189,-0.00624674,0.00794429,-0.01320596,-0.04612811,0.11163936,0.00 + 332225,-0.00023192,0.00114654,-0.07677522,0.10609234,-0.22221395,0.001 + 29895,-0.00128380,0.00144015,-0.00906728,0.01269323,-0.01938678,0.0817 + 9982,-0.11589392,0.23890476,-0.21919302,0.14412142,-0.00204227,-0.0309 + 7512,0.04348071,-0.00064628,0.00200524,0.00104455,-0.00002222,-0.00650 + 914,0.00192364,0.00003355,-0.00658215,0.00192667,-0.00008346,0.2172755 + 1,0.18378247,-0.32596298,0.00342369,0.01557060,-0.01189580,0.00049642, + -0.00017784,0.00244569,-0.00001628,0.00196199,0.00077533,0.00042216,0. + 00209023,0.00077287,-0.00044841,-0.20377881,0.47803754,-0.00253828,0.0 + 0336374,-0.07790341,-0.00028601,0.00052940,0.02659131,0.00001483,-0.00 + 001927,0.00031608,-0.00441726,0.00032488,-0.00069829,0.00432768,-0.000 + 33703,-0.00066300,0.00288320,-0.00609931,0.02596638,-0.19918053,-0.134 + 38881,0.00161686,-0.02943671,-0.04467631,0.00050707,-0.01136334,-0.001 + 65416,0.00001437,0.00065561,-0.00170998,0.00053287,0.00068066,-0.00172 + 185,-0.00049505,0.04397867,0.00055137,0.00001583,0.19466565,-0.1714147 + 1,-0.34219437,0.00323655,-0.01820433,-0.01328509,0.00043539,-0.0045099 + 1,0.00137376,0.00000644,-0.00043034,-0.00009373,0.00093231,-0.00032226 + ,-0.00010097,-0.00092752,0.01128182,-0.14417266,0.00223759,0.18359974, + 0.49847306,0.00211093,0.00328967,-0.08051501,0.00015783,0.00040297,0.0 + 2010038,0.00005967,0.00000122,0.00242434,-0.00357685,0.00021983,0.0007 + 3674,0.00356289,-0.00021465,0.00077228,-0.00012252,0.00222173,0.026390 + 94,-0.00219194,-0.00592076,0.03009032\\0.00004347,0.00039389,-0.000129 + 10,-0.00012451,0.00019352,0.00001280,-0.00003732,0.00002752,0.00000127 + ,0.00008405,-0.00003987,-0.00010474,0.00011219,-0.00005813,0.00012967, + 0.00000456,-0.00025463,0.00004428,-0.00008245,-0.00026229,0.00004583\\ + \@ + + + THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN + ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. + -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 + Job cpu time: 0 days 0 hours 13 minutes 26.9 seconds. + File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 09 at Fri Aug 10 09:00:04 2018. diff --git a/regressionfiles.yaml b/regressionfiles.yaml index e2f877c..ac1b057 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -441,6 +441,7 @@ regressions: tests: - GenericMP5Test - loc_entry: Gaussian/Gaussian09/100.g09 + - loc_entry: Gaussian/Gaussian09/1080.out - loc_entry: Gaussian/Gaussian09/1504.log - loc_entry: Gaussian/Gaussian09/25DMF_HRANH.log - loc_entry: Gaussian/Gaussian09/2D-PES-all-converged.log