Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33232/Gau-1480472.inp" -scrdir="/scratch/webmo-1704971/33232/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1480473. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-Mar-2023 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------- C (singlet) ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry C Framework group OH[O(C)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 42 primitive gaussians, 29 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 27 RedAO= T EigKep= 7.70D-02 NBF= 9 2 2 2 0 4 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) Virtual (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=939650. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -37.7919032804 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0032 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (?A) (?B) Virtual (?B) (?B) (A1G) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (T2G) (?A) (T2G) (T2G) (?A) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.32791 -0.55421 -0.22115 Alpha virt. eigenvalues -- -0.15897 -0.15897 0.03410 0.07140 0.07524 Alpha virt. eigenvalues -- 0.07524 0.52806 0.52806 0.53659 0.63081 Alpha virt. eigenvalues -- 0.64547 0.64547 0.66119 0.66119 0.67725 Alpha virt. eigenvalues -- 2.61706 2.61706 2.63899 3.17203 3.17203 Alpha virt. eigenvalues -- 3.18496 3.18496 3.20722 23.11987 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O O O V V Eigenvalues -- -10.32791 -0.55421 -0.22115 -0.15897 -0.15897 1 1 C 1S 0.56293 -0.13073 0.00000 0.00000 0.00000 2 2S 0.46477 -0.20737 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.27696 4 2PY 0.00000 0.00000 0.00000 0.27696 0.00000 5 2PZ 0.00000 0.00000 0.29797 0.00000 0.00000 6 3S 0.01216 0.61100 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.41958 8 3PY 0.00000 0.00000 0.00000 0.41958 0.00000 9 3PZ 0.00000 0.00000 0.43356 0.00000 0.00000 10 4S -0.00636 0.50147 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.44234 12 4PY 0.00000 0.00000 0.00000 0.44234 0.00000 13 4PZ 0.00000 0.00000 0.42567 0.00000 0.00000 14 5S 0.00217 0.00843 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.11857 16 5PY 0.00000 0.00000 0.00000 0.11857 0.00000 17 5PZ 0.00000 0.00000 0.09364 0.00000 0.00000 18 6D 0 -0.00000 -0.00243 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00012 -0.01046 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--V V V V V Eigenvalues -- 0.03410 0.07140 0.07524 0.07524 0.52806 1 1 C 1S 0.04198 0.00000 0.00000 0.00000 0.00000 2 2S 0.06593 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.13587 0.00000 4 2PY 0.00000 0.00000 -0.13587 0.00000 -0.26208 5 2PZ 0.00000 -0.13030 0.00000 0.00000 0.00000 6 3S -0.17467 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.15920 0.00000 8 3PY 0.00000 0.00000 -0.15920 0.00000 -0.90390 9 3PZ 0.00000 -0.13839 0.00000 0.00000 0.00000 10 4S -0.83024 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.44677 0.00000 12 4PY 0.00000 0.00000 -0.44677 0.00000 1.60365 13 4PZ 0.00000 -0.43689 0.00000 0.00000 0.00000 14 5S 1.47450 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 1.18548 0.00000 16 5PY 0.00000 0.00000 1.18548 0.00000 -0.73252 17 5PZ 0.00000 1.19087 0.00000 0.00000 0.00000 18 6D 0 0.00201 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00076 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V (T2G)--V V Eigenvalues -- 0.52806 0.53659 0.63081 0.64547 0.64547 1 1 C 1S 0.00000 0.00000 0.12247 0.00000 -0.00000 2 2S 0.00000 0.00000 0.24646 0.00000 -0.00000 3 2PX -0.26208 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.26038 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -1.83035 0.00000 0.00000 7 3PX -0.90390 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.88781 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 2.41626 0.00000 -0.00000 11 4PX 1.60365 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 1.61019 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 -1.02183 0.00000 0.00000 15 5PX -0.73252 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 -0.72753 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00436 0.00000 -0.00000 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 0.00000 0.00000 -0.00000 0.00000 0.00709 22 6D-2 0.00000 0.00000 0.00000 0.00709 0.00000 23 7D 0 0.00000 0.00000 -0.22188 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.99673 27 7D-2 0.00000 0.00000 0.00000 0.99673 0.00000 16 17 18 19 20 (T2G)--V (T2G)--V V (T1U)--V (T1U)--V Eigenvalues -- 0.66119 0.66119 0.67725 2.61706 2.61706 1 1 C 1S 0.00000 0.00000 0.02579 0.00000 0.00000 2 2S 0.00000 0.00000 0.05321 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -1.31687 4 2PY 0.00000 0.00000 0.00000 -1.31687 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.40528 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.58836 8 3PY 0.00000 0.00000 0.00000 1.58836 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.55070 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.87016 12 4PY 0.00000 0.00000 0.00000 -0.87016 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 -0.23047 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.28663 16 5PY 0.00000 0.00000 0.00000 0.28663 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00767 0.00000 0.00000 19 6D+1 0.00780 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00780 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.97193 0.00000 0.00000 24 7D+1 0.99640 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.99640 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T1U)--V (EG)--V (T2G)--V (T2G)--V (T2G)--V Eigenvalues -- 2.63899 3.17203 3.17203 3.18496 3.18496 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -1.31318 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 1.59561 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.87140 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.28623 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 1.12486 20 6D-1 0.00000 0.00000 0.00000 1.12486 0.00000 21 6D+2 0.00000 1.12486 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 1.12486 0.00000 0.00000 23 7D 0 0.00000 -0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.52206 25 7D-1 0.00000 0.00000 0.00000 -0.52206 0.00000 26 7D+2 0.00000 -0.52143 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 -0.52143 0.00000 0.00000 26 27 (EG)--V (A1G)--V Eigenvalues -- 3.20722 23.11987 1 1 C 1S -0.00163 -2.02406 2 2S -0.00122 2.16143 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.00000 5 2PZ 0.00000 0.00000 6 3S 0.01137 -0.41068 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 9 3PZ 0.00000 0.00000 10 4S -0.01047 0.32594 11 4PX 0.00000 0.00000 12 4PY 0.00000 0.00000 13 4PZ 0.00000 0.00000 14 5S 0.00289 -0.11575 15 5PX 0.00000 0.00000 16 5PY 0.00000 0.00000 17 5PZ 0.00000 0.00000 18 6D 0 1.12485 -0.00035 19 6D+1 0.00000 0.00000 20 6D-1 0.00000 0.00000 21 6D+2 -0.00000 -0.00000 22 6D-2 0.00000 0.00000 23 7D 0 -0.52094 0.00007 24 7D+1 0.00000 0.00000 25 7D-1 0.00000 0.00000 26 7D+2 0.00000 -0.00000 27 7D-2 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 0.66797 2 2S 0.57749 0.51804 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00000 0.17758 6 3S -0.14606 -0.24211 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.00000 0.25838 10 4S -0.13827 -0.21389 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00000 0.25368 14 5S 0.00024 -0.00148 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 -0.00000 17 5PZ 0.00000 0.00000 0.00000 -0.00000 0.05581 18 6D 0 0.00063 0.00101 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00287 0.00445 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00000 -0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 27 7D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.74693 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.00000 0.37596 10 4S 0.61264 0.00000 0.00000 0.00000 0.50302 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.00000 0.36911 0.00000 14 5S 0.01035 0.00000 0.00000 0.00000 0.00843 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 -0.00000 0.00000 17 5PZ 0.00000 0.00000 -0.00000 0.08120 0.00000 18 6D 0 -0.00297 0.00000 0.00000 0.00000 -0.00243 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 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.01277 0.00000 0.00000 0.00000 -0.01049 24 7D+1 -0.00000 0.00000 0.00000 0.00000 -0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 27 7D-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 11 12 13 14 15 11 4PX 0.00000 12 4PY 0.00000 0.00000 13 4PZ 0.00000 -0.00000 0.36239 14 5S 0.00000 0.00000 0.00000 0.00015 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 -0.00000 0.00000 0.00000 17 5PZ 0.00000 -0.00000 0.07972 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 -0.00004 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 -0.00018 0.00000 24 7D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 16 17 18 19 20 16 5PY 0.00000 17 5PZ -0.00000 0.01754 18 6D 0 0.00000 0.00000 0.00001 19 6D+1 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00005 0.00000 -0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6D+2 0.00000 22 6D-2 0.00000 0.00000 23 7D 0 -0.00000 -0.00000 0.00022 24 7D+1 -0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 26 7D+2 0.00000 27 7D-2 -0.00000 -0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 0.66797 2 2S 0.50729 0.51804 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.17758 6 3S -0.04808 -0.10139 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.00000 0.16255 10 4S -0.02126 -0.04003 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 13 4PZ 0.00000 0.00000 -0.00000 -0.00000 0.05587 14 5S 0.00002 -0.00012 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 -0.00000 17 5PZ 0.00000 0.00000 0.00000 -0.00000 0.00320 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 0.00000 0.00000 22 6D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 -0.00000 -0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00000 -0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 27 7D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.74693 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.00000 -0.00000 0.37596 10 4S 0.47461 0.00000 0.00000 0.00000 0.50302 11 4PX 0.00000 0.00000 0.00000 -0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.00000 0.24120 0.00000 14 5S 0.00425 0.00000 0.00000 0.00000 0.00652 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 -0.00000 0.00000 17 5PZ 0.00000 0.00000 -0.00000 0.01838 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 0.00000 0.00000 -0.00000 22 6D-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4PX 0.00000 12 4PY 0.00000 0.00000 13 4PZ -0.00000 -0.00000 0.36239 14 5S 0.00000 0.00000 0.00000 0.00015 15 5PX 0.00000 0.00000 -0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 -0.00000 0.00000 0.00000 17 5PZ -0.00000 -0.00000 0.05206 0.00000 -0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 5PY 0.00000 17 5PZ -0.00000 0.01754 18 6D 0 0.00000 0.00000 0.00001 19 6D+1 0.00000 0.00000 -0.00000 0.00000 20 6D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 22 6D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00002 -0.00000 -0.00000 24 7D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.00000 0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6D+2 0.00000 22 6D-2 -0.00000 0.00000 23 7D 0 0.00000 -0.00000 0.00022 24 7D+1 0.00000 0.00000 -0.00000 0.00000 25 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 26 7D+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 26 7D+2 0.00000 27 7D-2 -0.00000 -0.00000 Gross orbital populations: 1 1 1 C 1S 1.10594 2 2S 0.88379 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 0.39920 6 3S 1.07631 7 3PX 0.00000 8 3PY 0.00000 9 3PZ 0.79809 10 4S 0.92286 11 4PX 0.00000 12 4PY 0.00000 13 4PZ 0.71153 14 5S 0.01082 15 5PX 0.00000 16 5PY 0.00000 17 5PZ 0.09118 18 6D 0 0.00004 19 6D+1 0.00000 20 6D-1 0.00000 21 6D+2 0.00000 22 6D-2 0.00000 23 7D 0 0.00024 24 7D+1 0.00000 25 7D-1 0.00000 26 7D+2 0.00000 27 7D-2 -0.00000 Condensed to atoms (all electrons): 1 1 C 6.000000 Mulliken charges: 1 1 C -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 Electronic spatial extent (au): = 14.9676 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1773 YY= -5.1773 ZZ= -9.7773 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5333 YY= 1.5333 ZZ= -3.0667 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.9534 YYYY= -5.9534 ZZZZ= -18.6271 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1.9845 XXZZ= -4.0966 YYZZ= -4.0966 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-8.801622676283D+01 KE= 3.767275044263D+01 Symmetry AG KE= 3.524234547448D+01 Symmetry B1G KE=-6.185717327145D-54 Symmetry B2G KE= 2.096152458236D-36 Symmetry B3G KE= 2.096152458236D-36 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.430404968153D+00 Symmetry B2U KE= 4.556279533522D-33 Symmetry B3U KE= 4.556279533522D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.327908 15.978645 2 O -0.554205 1.642528 3 O -0.221151 1.215202 4 V -0.158968 1.120431 5 V -0.158968 1.120431 6 (A1G)--V 0.034099 0.286811 7 V 0.071399 0.300767 8 V 0.075235 0.330197 9 V 0.075235 0.330197 10 V 0.528063 1.494507 11 V 0.528063 1.494507 12 V 0.536592 1.462906 13 V 0.630809 2.301146 14 (T2G)--V 0.645472 1.099921 15 V 0.645472 1.099921 16 (T2G)--V 0.661194 1.100378 17 (T2G)--V 0.661194 1.100378 18 V 0.677249 1.152792 19 (T1U)--V 2.617060 6.244799 20 (T1U)--V 2.617060 6.244799 21 (T1U)--V 2.638989 6.211057 22 (EG)--V 3.172032 4.900856 23 (T2G)--V 3.172033 4.900856 24 (T2G)--V 3.184963 4.900399 25 (T2G)--V 3.184963 4.900399 26 (EG)--V 3.207222 4.901183 27 (A1G)--V 23.119874 60.084553 Total kinetic energy from orbitals= 3.767275044263D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C (singlet) Storage needed: 2415 in NPA, 3917 in NBO ( 104857591 available) GSVD: LWork= -415 too small for GESVD, short by 2505 words or 2505 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 2.00000 -10.32687 2 C 1 S Val( 2S) 1.99972 -0.55506 3 C 1 S Ryd( 5S) 0.00000 17.87937 4 C 1 S Ryd( 4S) 0.00000 5.23765 5 C 1 S Ryd( 3S) 0.00000 0.67008 6 C 1 px Val( 2p) 0.00000 -0.15814 7 C 1 px Ryd( 4p) 0.00000 1.35551 8 C 1 px Ryd( 3p) 0.00000 0.16992 9 C 1 px Ryd( 5p) 0.00000 1.69410 10 C 1 py Val( 2p) 0.00000 -0.15814 11 C 1 py Ryd( 4p) 0.00000 1.35551 12 C 1 py Ryd( 3p) 0.00000 0.16992 13 C 1 py Ryd( 5p) 0.00000 1.69410 14 C 1 pz Val( 2p) 2.00000 -0.22115 15 C 1 pz Ryd( 4p) 0.00000 1.36303 16 C 1 pz Ryd( 3p) 0.00000 0.17147 17 C 1 pz Ryd( 5p) 0.00000 1.71248 18 C 1 dxy Ryd( 3d) 0.00000 0.72477 19 C 1 dxy Ryd( 4d) 0.00000 3.09274 20 C 1 dxz Ryd( 3d) 0.00000 0.73985 21 C 1 dxz Ryd( 4d) 0.00000 3.10631 22 C 1 dyz Ryd( 3d) 0.00000 0.73985 23 C 1 dyz Ryd( 4d) 0.00000 3.10631 24 C 1 dx2y2 Ryd( 3d) 0.00000 0.72477 25 C 1 dx2y2 Ryd( 4d) 0.00000 3.09274 26 C 1 dz2 Ryd( 3d) 0.00028 0.75474 27 C 1 dz2 Ryd( 4d) 0.00000 3.12722 WARNING: Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.00000 2.00000 3.99972 0.00028 6.00000 ======================================================================= * Total * -0.00000 2.00000 3.99972 0.00028 6.00000 Natural Population -------------------------------------------------------- Core 2.00000 (100.0000% of 2) Valence 3.99972 ( 99.9931% of 4) Natural Minimal Basis 5.99972 ( 99.9954% of 6) Natural Rydberg Basis 0.00028 ( 0.0046% of 6) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 2.00)2p( 2.00) 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 6.00000 0.00000 1 0 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 4.00000 (100.000% of 4) ================== ============================ Total Lewis 6.00000 (100.000% of 6) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 6) Rydberg non-Lewis 0.00000 ( 0.000% of 6) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 6) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) LP ( 1) C 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 0.0000 0.9999 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 0.0000 0.0000 0.0000 -0.0118 0.0000 3. (2.00000) LP ( 2) C 1 s( 0.00%)p 1.00(100.00%) 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.00000) LP*( 3) C 1 s(100.00%) 5. (0.00000) LP*( 4) C 1 s(100.00%) 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(16) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(18) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(20) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(21) C 1 s( 0.01%)p 0.00( 0.00%)d99.99( 99.99%) 27. (0.00000) RY*(22) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 ======================================================================================== 3. LP ( 2) C 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C) 1. CR ( 1) C 1 2.00000 -10.32687 2. LP ( 1) C 1 2.00000 -0.55525 3. LP ( 2) C 1 2.00000 -0.22115 4. LP*( 3) C 1 0.00000 17.87937 5. LP*( 4) C 1 0.00000 5.23765 6. RY*( 1) C 1 0.00000 0.67008 7. RY*( 2) C 1 0.00000 -0.15814 8. RY*( 3) C 1 0.00000 1.35551 9. RY*( 4) C 1 0.00000 0.16992 10. RY*( 5) C 1 0.00000 1.69410 11. RY*( 6) C 1 0.00000 -0.15814 12. RY*( 7) C 1 0.00000 1.35551 13. RY*( 8) C 1 0.00000 0.16992 14. RY*( 9) C 1 0.00000 1.69410 15. RY*( 10) C 1 0.00000 1.36303 16. RY*( 11) C 1 0.00000 0.17147 17. RY*( 12) C 1 0.00000 1.71248 18. RY*( 13) C 1 0.00000 0.72477 19. RY*( 14) C 1 0.00000 3.09274 20. RY*( 15) C 1 0.00000 0.73985 21. RY*( 16) C 1 0.00000 3.10631 22. RY*( 17) C 1 0.00000 0.73985 23. RY*( 18) C 1 0.00000 3.10631 24. RY*( 19) C 1 0.00000 0.72477 25. RY*( 20) C 1 0.00000 3.09274 26. RY*( 21) C 1 0.00000 0.75493 27. RY*( 22) C 1 0.00000 3.12722 ------------------------------- Total Lewis 6.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 6.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C1\BESSELMAN\18-Mar-2023\ 0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectiv ity\\C (singlet)\\0,1\C\\Version=ES64L-G16RevC.01\HF=-37.7919033\RMSD= 7.572e-09\Dipole=0.,0.,0.\Quadrupole=-2.2799821,1.139991,1.139991,0.,0 .,0.\PG=OH [O(C1)]\\@ The archive entry for this job was punched. GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 1.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 18 14:02:06 2023.