Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33244/Gau-1481579.inp" -scrdir="/scratch/webmo-1704971/33244/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1481580. 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; ------------ Si (singlet) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Si Framework group OH[O(Si)] 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 14 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 0.6937923000D+05 0.7570004081D-03 0.1035494000D+05 0.5932003198D-02 0.2333879600D+04 0.3108801676D-01 0.6571429500D+03 0.1249670674D+00 0.2143011300D+03 0.3868972086D+00 0.7762916800D+02 0.5548882991D+00 S 3 1.00 0.000000000000 0.7762916800D+02 0.1778809451D+00 0.3063080700D+02 0.6277648062D+00 0.1280129500D+02 0.2476229236D+00 S 1 1.00 0.000000000000 0.3926866000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1452343000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2562340000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.9427900000D-01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3310000000D-01 0.1000000000D+01 0.1000000000D+01 P 4 1.00 0.000000000000 0.3354831900D+03 0.8865998148D-02 0.7890036600D+02 0.6829898573D-01 0.2498815000D+02 0.2909579392D+00 0.9219711000D+01 0.7321168470D+00 P 2 1.00 0.000000000000 0.3621140000D+01 0.6198794404D+00 0.1451310000D+01 0.4391483120D+00 P 1 1.00 0.000000000000 0.5049770000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1863170000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.6543200000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9000000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2250000000D+00 0.1000000000D+01 **** There are 13 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 6 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 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 6 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 56 primitive gaussians, 37 cartesian basis functions 7 alpha electrons 7 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= 35 RedAO= T EigKep= 3.21D-02 NBF= 11 2 2 2 0 6 6 6 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 2 2 0 6 6 6 ExpMin= 3.31D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 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) (T1U) (T1U) (A1G) (T1U) Virtual (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=1069146. 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. 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) = -289.353177360 A.U. after 8 cycles NFock= 8 Conv=0.75D-09 -V/T= 2.0017 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (T1U) Virtual (T1U) (T1U) (?A) (?B) (?B) (?B) (T2G) (?A) (?B) (?B) (T2G) (T2G) (?B) (?A) (?A) (T1U) (T1U) (T1U) (T2G) (?A) (T2G) (T2G) (?A) (A1G) (T1U) (T1U) (T1U) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -66.16022 -5.32449 -3.68738 -3.68738 -3.67130 Alpha occ. eigenvalues -- -0.43480 -0.16165 Alpha virt. eigenvalues -- -0.12938 -0.12938 0.01415 0.04763 0.04767 Alpha virt. eigenvalues -- 0.04767 0.27123 0.27123 0.28027 0.28027 Alpha virt. eigenvalues -- 0.28493 0.28493 0.29062 0.29664 0.39632 Alpha virt. eigenvalues -- 1.18424 1.18424 1.21039 1.57204 1.57204 Alpha virt. eigenvalues -- 1.59707 1.59707 1.60808 5.18263 11.23016 Alpha virt. eigenvalues -- 11.23016 11.24570 140.56811 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -66.16022 -5.32449 -3.68738 -3.68738 -3.67130 1 1 Si 1S 0.41757 -0.11712 0.00000 0.00000 0.00000 2 2S 0.64683 -0.30396 0.00000 0.00000 0.00000 3 3S 0.01386 0.53605 0.00000 0.00000 0.00000 4 4S -0.00460 0.57387 0.00000 0.00000 0.00000 5 5S 0.00182 0.05366 0.00000 0.00000 0.00000 6 6S -0.00126 -0.02625 0.00000 0.00000 0.00000 7 7S 0.00041 0.00797 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 -0.00302 0.00000 0.00000 9 7PY 0.00000 0.00000 0.00000 0.00000 -0.00253 10 7PZ 0.00000 0.00000 0.00000 -0.00302 0.00000 11 8PX 0.00000 0.00000 0.40380 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 0.00000 0.40524 13 8PZ 0.00000 0.00000 0.00000 0.40380 0.00000 14 9PX 0.00000 0.00000 0.68839 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 0.00000 0.68851 16 9PZ 0.00000 0.00000 0.00000 0.68839 0.00000 17 10PX 0.00000 0.00000 0.06164 0.00000 0.00000 18 10PY 0.00000 0.00000 0.00000 0.00000 0.05835 19 10PZ 0.00000 0.00000 0.00000 0.06164 0.00000 20 11PX 0.00000 0.00000 -0.01129 0.00000 0.00000 21 11PY 0.00000 0.00000 0.00000 0.00000 -0.00970 22 11PZ 0.00000 0.00000 0.00000 -0.01129 0.00000 23 12PX 0.00000 0.00000 0.00670 0.00000 0.00000 24 12PY 0.00000 0.00000 0.00000 0.00000 0.00565 25 12PZ 0.00000 0.00000 0.00000 0.00670 0.00000 26 13D 0 0.00000 0.00098 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00170 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 -0.00024 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 -0.00042 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O (T1U)--O (T1U)--V (T1U)--V V Eigenvalues -- -0.43480 -0.16165 -0.12938 -0.12938 0.01415 1 1 Si 1S 0.03302 0.00000 0.00000 0.00000 -0.01162 2 2S 0.09077 0.00000 0.00000 0.00000 -0.03253 3 3S -0.20882 0.00000 0.00000 0.00000 0.08054 4 4S -0.34428 0.00000 0.00000 0.00000 0.11425 5 5S 0.66287 0.00000 0.00000 0.00000 -0.17066 6 6S 0.49296 0.00000 0.00000 0.00000 -1.09713 7 7S 0.01361 0.00000 0.00000 0.00000 1.66652 8 7PX 0.00000 0.00000 0.07452 0.00000 0.00000 9 7PY 0.00000 0.07146 0.00000 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.07452 0.00000 11 8PX 0.00000 0.00000 -0.09408 0.00000 0.00000 12 8PY 0.00000 -0.09520 0.00000 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 -0.09408 0.00000 14 9PX 0.00000 0.00000 -0.16310 0.00000 0.00000 15 9PY 0.00000 -0.16463 0.00000 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 -0.16310 0.00000 17 10PX 0.00000 0.00000 0.21278 0.00000 0.00000 18 10PY 0.00000 0.22257 0.00000 0.00000 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.21278 0.00000 20 11PX 0.00000 0.00000 0.51306 0.00000 0.00000 21 11PY 0.00000 0.51002 0.00000 0.00000 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.51306 0.00000 23 12PX 0.00000 0.00000 0.37814 0.00000 0.00000 24 12PY 0.00000 0.37645 0.00000 0.00000 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.37814 0.00000 26 13D 0 0.00338 0.00000 0.00000 0.00000 -0.00249 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00585 0.00000 0.00000 0.00000 -0.00432 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00853 0.00000 0.00000 0.00000 -0.00317 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.01478 0.00000 0.00000 0.00000 -0.00549 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V (T2G)--V V Eigenvalues -- 0.04763 0.04767 0.04767 0.27123 0.27123 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 -0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7S 0.00000 0.00000 0.00000 0.00000 -0.00000 8 7PX 0.00000 1.73193 0.00000 0.00000 0.00000 9 7PY 1.75475 0.00000 0.00000 0.00000 0.00000 10 7PZ 0.00000 0.00000 1.73193 0.00000 0.00000 11 8PX 0.00000 0.04332 0.00000 0.00000 0.00000 12 8PY 0.04183 0.00000 0.00000 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.04332 0.00000 0.00000 14 9PX 0.00000 0.07948 0.00000 0.00000 0.00000 15 9PY 0.07673 0.00000 0.00000 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.07948 0.00000 0.00000 17 10PX 0.00000 -0.14881 0.00000 0.00000 0.00000 18 10PY -0.14789 0.00000 0.00000 0.00000 0.00000 19 10PZ 0.00000 0.00000 -0.14881 0.00000 0.00000 20 11PX 0.00000 -0.10700 0.00000 0.00000 0.00000 21 11PY -0.08424 0.00000 0.00000 0.00000 0.00000 22 11PZ 0.00000 0.00000 -0.10700 0.00000 0.00000 23 12PX 0.00000 -1.07485 0.00000 0.00000 0.00000 24 12PY -1.11210 0.00000 0.00000 0.00000 0.00000 25 12PZ 0.00000 0.00000 -1.07485 0.00000 0.00000 26 13D 0 0.00000 0.00000 0.00000 0.00000 0.11511 27 13D+1 0.00000 0.00000 0.00000 0.13292 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 -0.06646 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.80725 32 14D+1 0.00000 0.00000 0.00000 0.93213 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 -0.46606 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V (T2G)--V (T2G)--V V Eigenvalues -- 0.28027 0.28027 0.28493 0.28493 0.29062 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PX -1.70801 0.00000 0.00000 0.00000 0.00000 9 7PY 0.00000 0.00000 0.00000 0.00000 -1.68901 10 7PZ 0.00000 -1.70801 0.00000 0.00000 0.00000 11 8PX 0.08354 0.00000 0.00000 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 0.00000 0.08279 13 8PZ 0.00000 0.08354 0.00000 0.00000 0.00000 14 9PX 0.12962 0.00000 0.00000 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 0.00000 0.12669 16 9PZ 0.00000 0.12962 0.00000 0.00000 0.00000 17 10PX -0.08539 0.00000 0.00000 0.00000 0.00000 18 10PY 0.00000 0.00000 0.00000 0.00000 -0.07644 19 10PZ 0.00000 -0.08539 0.00000 0.00000 0.00000 20 11PX -1.46059 0.00000 0.00000 0.00000 0.00000 21 11PY 0.00000 0.00000 0.00000 0.00000 -1.47126 22 11PZ 0.00000 -1.46059 0.00000 0.00000 0.00000 23 12PX 2.92848 0.00000 0.00000 0.00000 0.00000 24 12PY 0.00000 0.00000 0.00000 0.00000 2.92497 25 12PZ 0.00000 2.92848 0.00000 0.00000 0.00000 26 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.13063 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.13063 0.00000 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.93341 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.93341 0.00000 0.00000 21 22 23 24 25 V V (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- 0.29664 0.39632 1.18424 1.18424 1.21039 1 1 Si 1S -0.00134 -0.03053 0.00000 0.00000 0.00000 2 2S -0.00366 -0.08106 0.00000 0.00000 0.00000 3 3S 0.00839 0.16042 0.00000 0.00000 0.00000 4 4S 0.01718 0.51465 0.00000 0.00000 0.00000 5 5S -0.06634 -2.64910 0.00000 0.00000 0.00000 6 6S 0.04555 3.40120 0.00000 0.00000 0.00000 7 7S -0.01250 -1.41446 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 0.82264 0.00000 0.00000 9 7PY 0.00000 0.00000 0.00000 0.00000 0.81376 10 7PZ 0.00000 0.00000 0.00000 0.82264 0.00000 11 8PX 0.00000 0.00000 0.18101 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 0.00000 0.18072 13 8PZ 0.00000 0.00000 0.00000 0.18101 0.00000 14 9PX 0.00000 0.00000 0.40387 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 0.00000 0.40191 16 9PZ 0.00000 0.00000 0.00000 0.40387 0.00000 17 10PX 0.00000 0.00000 -1.99796 0.00000 0.00000 18 10PY 0.00000 0.00000 0.00000 0.00000 -1.99697 19 10PZ 0.00000 0.00000 0.00000 -1.99796 0.00000 20 11PX 0.00000 0.00000 2.47451 0.00000 0.00000 21 11PY 0.00000 0.00000 0.00000 0.00000 2.46960 22 11PZ 0.00000 0.00000 0.00000 2.47451 0.00000 23 12PX 0.00000 0.00000 -1.82244 0.00000 0.00000 24 12PY 0.00000 0.00000 0.00000 0.00000 -1.80604 25 12PZ 0.00000 0.00000 0.00000 -1.82244 0.00000 26 13D 0 0.06548 -0.00923 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.11342 -0.01598 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.46639 -0.00457 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.80781 -0.00792 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (T2G)--V V (T2G)--V (T2G)--V V Eigenvalues -- 1.57204 1.57204 1.59707 1.59707 1.60808 1 1 Si 1S 0.00000 -0.00000 0.00000 0.00000 -0.00013 2 2S 0.00000 -0.00000 0.00000 0.00000 0.00006 3 3S 0.00000 0.00000 0.00000 0.00000 -0.00390 4 4S 0.00000 -0.00000 0.00000 0.00000 0.01517 5 5S 0.00000 -0.00000 0.00000 0.00000 -0.04510 6 6S 0.00000 0.00000 0.00000 0.00000 0.04603 7 7S 0.00000 -0.00000 0.00000 0.00000 -0.01553 8 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.00000 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1.02368 5 5S 1.13576 6 6S 0.88532 7 7S 0.02092 8 7PX -0.00018 9 7PY 0.09264 10 7PZ -0.00018 11 8PX 0.64399 12 8PY 0.67440 13 8PZ 0.64399 14 9PX 1.30264 15 9PY 1.28948 16 9PZ 1.30264 17 10PX 0.05719 18 10PY 0.33735 19 10PZ 0.05719 20 11PX -0.00454 21 11PY 0.95339 22 11PZ -0.00454 23 12PX 0.00090 24 12PY 0.65274 25 12PZ 0.00090 26 13D 0 0.00005 27 13D+1 -0.00000 28 13D-1 0.00000 29 13D+2 0.00015 30 13D-2 0.00000 31 14D 0 0.00017 32 14D+1 -0.00000 33 14D-1 0.00000 34 14D+2 0.00052 35 14D-2 0.00000 Condensed to atoms (all electrons): 1 1 Si 14.000000 Mulliken charges: 1 1 Si 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 Electronic spatial extent (au): = 33.5800 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= -11.6179 YY= -21.9305 ZZ= -11.6179 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4375 YY= -6.8751 ZZ= 3.4375 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= -20.3673 YYYY= -68.8197 ZZZZ= -20.3673 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -14.8636 XXZZ= -6.7891 YYZZ= -14.8636 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-6.893524846313D+02 KE= 2.888484823170D+02 Symmetry AG KE= 2.135392126422D+02 Symmetry B1G KE= 5.815482689748D-36 Symmetry B2G KE=-2.898258498853D-52 Symmetry B3G KE= 5.815482689749D-36 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.442467276628D+01 Symmetry B2U KE= 2.645992414224D+01 Symmetry B3U KE= 2.442467276628D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -66.160223 92.134238 2 (A1G)--O -5.324486 13.048077 3 (T1U)--O -3.687375 12.212336 4 (T1U)--O -3.687375 12.212336 5 (T1U)--O -3.671301 12.260362 6 O -0.434799 1.587291 7 (T1U)--O -0.161649 0.969600 8 (T1U)--V -0.129378 0.952389 9 (T1U)--V -0.129378 0.952389 10 V 0.014145 0.290572 11 V 0.047631 0.266680 12 V 0.047667 0.279968 13 V 0.047667 0.279968 14 (T2G)--V 0.271232 0.882853 15 V 0.271232 0.882853 16 V 0.280265 0.984272 17 V 0.280265 0.984272 18 (T2G)--V 0.284931 0.880586 19 (T2G)--V 0.284931 0.880586 20 V 0.290615 0.972234 21 V 0.296639 0.883020 22 V 0.396323 1.842124 23 (T1U)--V 1.184236 4.034459 24 (T1U)--V 1.184236 4.034459 25 (T1U)--V 1.210386 4.021476 26 (T2G)--V 1.572040 3.430804 27 V 1.572040 3.430804 28 (T2G)--V 1.597070 3.433071 29 (T2G)--V 1.597070 3.433071 30 V 1.608076 3.431728 31 (A1G)--V 5.182627 20.985252 32 (T1U)--V 11.230158 36.664430 33 (T1U)--V 11.230158 36.664430 34 (T1U)--V 11.245702 36.637500 35 (A1G)--V 140.568113 365.402075 Total kinetic energy from orbitals= 2.888484823170D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Si (singlet) Storage needed: 4025 in NPA, 6477 in NBO ( 104857591 available) GSVD: LWork= -335 too small for GESVD, short by 3221 words or 3221 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -66.16008 2 Si 1 S Cor( 2S) 2.00000 -5.31565 3 Si 1 S Val( 3S) 1.99911 -0.44342 4 Si 1 S Ryd( 6S) 0.00000 35.28166 5 Si 1 S Ryd( 5S) 0.00000 25.40754 6 Si 1 S Ryd( 7S) 0.00000 80.51831 7 Si 1 S Ryd( 4S) 0.00000 4.95392 8 Si 1 px Cor( 2p) 2.00000 -3.68737 9 Si 1 px Ryd( 3p) 0.00000 -0.12934 10 Si 1 px Val( 5p) 0.00000 1.97644 11 Si 1 px Ryd( 6p) 0.00000 4.32605 12 Si 1 px Ryd( 4p) 0.00000 1.24673 13 Si 1 px Ryd( 7p) 0.00000 5.19306 14 Si 1 py Val( 2p) 2.00000 -3.67128 15 Si 1 py Cor( 3p) 2.00000 -0.16166 16 Si 1 py Ryd( 5p) 0.00000 1.99648 17 Si 1 py Ryd( 6p) 0.00000 4.33642 18 Si 1 py Ryd( 4p) 0.00000 1.25840 19 Si 1 py Ryd( 7p) 0.00000 5.20302 20 Si 1 pz Cor( 2p) 2.00000 -3.68737 21 Si 1 pz Ryd( 3p) 0.00000 -0.12934 22 Si 1 pz Val( 5p) 0.00000 1.97644 23 Si 1 pz Ryd( 6p) 0.00000 4.32605 24 Si 1 pz Ryd( 4p) 0.00000 1.24673 25 Si 1 pz Ryd( 7p) 0.00000 5.19306 26 Si 1 dxy Ryd( 3d) 0.00000 0.32521 27 Si 1 dxy Ryd( 4d) 0.00000 1.55679 28 Si 1 dxz Ryd( 3d) 0.00000 0.31026 29 Si 1 dxz Ryd( 4d) 0.00000 1.53302 30 Si 1 dyz Ryd( 3d) 0.00000 0.32521 31 Si 1 dyz Ryd( 4d) 0.00000 1.55679 32 Si 1 dx2y2 Ryd( 3d) 0.00066 0.32976 33 Si 1 dx2y2 Ryd( 4d) 0.00000 1.55916 34 Si 1 dz2 Ryd( 3d) 0.00022 0.31676 35 Si 1 dz2 Ryd( 4d) 0.00000 1.54173 WARNING: Population inversion found on atom Si 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 0.00000 9.99999 3.99911 0.00090 14.00000 ======================================================================= * Total * 0.00000 9.99999 3.99911 0.00090 14.00000 Natural Population -------------------------------------------------------- Core 9.99999 ( 99.9999% of 10) Valence 3.99911 ( 99.9778% of 4) Natural Minimal Basis 13.99910 ( 99.9936% of 14) Natural Rydberg Basis 0.00090 ( 0.0064% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 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 13.99999 0.00001 5 0 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99999 (100.000% of 10) Valence Lewis 4.00000 (100.000% of 4) ================== ============================ Total Lewis 13.99999 (100.000% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00001 ( 0.000% of 14) ================== ============================ Total non-Lewis 0.00001 ( 0.000% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) CR ( 1)Si 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 2)Si 1 s(100.00%) 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 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 3. (2.00000) CR ( 3)Si 1 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 4)Si 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 5)Si 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 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 0.0000 0.0000 6. (2.00000) LP ( 1)Si 1 s( 99.96%)p 0.00( 0.00%)d 0.00( 0.04%) 0.0000 0.0000 0.9998 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 0.0000 0.0000 0.0182 0.0000 0.0105 0.0000 7. (2.00000) LP ( 2)Si 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 -0.0015 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 8. (0.00000) LP*( 3)Si 1 s(100.00%) 9. (0.00000) LP*( 4)Si 1 s(100.00%) 10. (0.00000) RY*( 1)Si 1 s(100.00%) 11. (0.00000) RY*( 2)Si 1 s(100.00%) 12. (0.00000) RY*( 3)Si 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 4)Si 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 5)Si 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 6)Si 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 7)Si 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*( 8)Si 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 9)Si 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(10)Si 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(11)Si 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(12)Si 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*(13)Si 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(14)Si 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(15)Si 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*(16)Si 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*(17)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(18)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(19)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(20)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(21)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(22)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(23)Si 1 s( 0.03%)p 0.00( 0.00%)d99.99( 99.97%) 33. (0.00000) RY*(24)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(25)Si 1 s( 0.01%)p 0.00( 0.00%)d99.99( 99.99%) 35. (0.00000) RY*(26)Si 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 ======================================================================================== 7. LP ( 2)Si 1 -- -- 90.0 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Si) 1. CR ( 1)Si 1 2.00000 -66.16008 2. CR ( 2)Si 1 2.00000 -5.31565 3. CR ( 3)Si 1 2.00000 -3.68737 4. CR ( 4)Si 1 2.00000 -0.16166 5. CR ( 5)Si 1 2.00000 -3.68737 6. LP ( 1)Si 1 2.00000 -0.44377 7. LP ( 2)Si 1 2.00000 -3.67129 8. LP*( 3)Si 1 0.00000 35.28166 9. LP*( 4)Si 1 0.00000 25.40754 10. RY*( 1)Si 1 0.00000 80.51831 11. RY*( 2)Si 1 0.00000 4.95392 12. RY*( 3)Si 1 0.00000 -0.12934 13. RY*( 4)Si 1 0.00000 1.97644 14. RY*( 5)Si 1 0.00000 4.32605 15. RY*( 6)Si 1 0.00000 1.24673 16. RY*( 7)Si 1 0.00000 5.19306 17. RY*( 8)Si 1 0.00000 1.99649 18. RY*( 9)Si 1 0.00000 4.33642 19. RY*( 10)Si 1 0.00000 1.25840 20. RY*( 11)Si 1 0.00000 5.20302 21. RY*( 12)Si 1 0.00000 -0.12934 22. RY*( 13)Si 1 0.00000 1.97644 23. RY*( 14)Si 1 0.00000 4.32605 24. RY*( 15)Si 1 0.00000 1.24673 25. RY*( 16)Si 1 0.00000 5.19306 26. RY*( 17)Si 1 0.00000 0.32521 27. RY*( 18)Si 1 0.00000 1.55679 28. RY*( 19)Si 1 0.00000 0.31026 29. RY*( 20)Si 1 0.00000 1.53302 30. RY*( 21)Si 1 0.00000 0.32521 31. RY*( 22)Si 1 0.00000 1.55679 32. RY*( 23)Si 1 0.00000 0.33001 33. RY*( 24)Si 1 0.00000 1.55916 34. RY*( 25)Si 1 0.00000 0.31685 35. RY*( 26)Si 1 0.00000 1.54173 ------------------------------- Total Lewis 13.99999 ( 99.9999%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00001 ( 0.0001%) ------------------------------- Total unit 1 14.00000 (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)\Si1\BESSELMAN\18-Mar-2023 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\Si (singlet)\\0,1\Si\\Version=ES64L-G16RevC.01\HF=-289.3531774\R MSD=7.537e-10\Dipole=0.,0.,0.\Quadrupole=2.5557277,-5.1114553,2.555727 7,0.,0.,0.\PG=OH [O(Si1)]\\@ The archive entry for this job was punched. MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 0 hours 0 minutes 1.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 18 15:53:48 2023.