Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/506958/Gau-23466.inp" -scrdir="/scratch/webmo-13362/506958/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23467. 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 21-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------ O3 C2v ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O O 1 B1 O 1 B2 2 A1 Variables: B1 1.26439 B2 1.26439 A1 117.92225 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.264392 3 8 0 1.117196 0.000000 -0.592080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 1.264392 0.000000 3 O 1.264392 2.166706 0.000000 Stoichiometry O3 Framework group C2V[C2(O),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.000000 0.434630 2 8 0 0.000000 1.083353 -0.217315 3 8 0 -0.000000 -1.083353 -0.217315 --------------------------------------------------------------------- Rotational constants (GHZ): 111.5076374 13.4606272 12.0107512 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.2017676237 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 5.68D-03 NBF= 19 5 7 14 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 19 5 7 14 ExpMin= 2.70D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=10960900. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.406458950 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0081 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.45120 -19.27038 -19.27036 -1.36630 -1.09707 Alpha occ. eigenvalues -- -0.77949 -0.59929 -0.59000 -0.58967 -0.36149 Alpha occ. eigenvalues -- -0.34446 -0.33519 Alpha virt. eigenvalues -- -0.18466 0.08098 0.17147 0.61189 0.70402 Alpha virt. eigenvalues -- 0.72601 0.75742 0.79420 0.85757 0.88930 Alpha virt. eigenvalues -- 0.93185 0.93287 1.00247 1.21626 1.26181 Alpha virt. eigenvalues -- 1.36790 1.40225 1.41990 1.76164 1.76389 Alpha virt. eigenvalues -- 1.79416 1.82069 2.03176 2.24111 2.39889 Alpha virt. eigenvalues -- 2.41254 2.54831 2.60593 2.81950 2.90069 Alpha virt. eigenvalues -- 3.21377 3.42134 3.65306 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.45120 -19.27038 -19.27036 -1.36630 -1.09707 1 1 O 1S 0.99293 0.00000 -0.00065 -0.17656 0.00000 2 2S 0.02590 0.00000 0.00074 0.41682 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00040 0.00000 0.00000 0.31980 5 2PZ -0.00139 0.00000 -0.00025 -0.12996 0.00000 6 3S 0.01144 0.00000 -0.00208 0.29247 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.00198 0.00000 0.00000 0.08103 9 3PZ -0.00059 0.00000 0.00028 -0.05128 0.00000 10 4XX -0.00777 0.00000 0.00034 -0.00904 0.00000 11 4YY -0.00749 0.00000 -0.00012 0.02146 0.00000 12 4ZZ -0.00758 0.00000 0.00029 0.00678 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00059 0.00000 0.00000 -0.03438 16 2 O 1S 0.00059 0.70213 0.70217 -0.08828 -0.14148 17 2S 0.00062 0.01848 0.01870 0.20674 0.32644 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00031 -0.00083 -0.00076 -0.10954 -0.09201 20 2PZ 0.00022 0.00047 0.00042 0.05580 0.07364 21 3S -0.00234 0.00737 0.00604 0.09701 0.27534 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00085 -0.00068 -0.00001 -0.01639 -0.03902 24 3PZ -0.00049 0.00041 0.00015 0.01229 0.02642 25 4XX 0.00028 -0.00540 -0.00521 -0.00144 -0.00473 26 4YY 0.00002 -0.00504 -0.00522 0.02021 0.00916 27 4ZZ 0.00029 -0.00529 -0.00510 0.00247 0.00226 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00013 -0.00016 -0.00009 -0.01508 -0.01599 31 3 O 1S 0.00059 -0.70213 0.70217 -0.08828 0.14148 32 2S 0.00062 -0.01848 0.01870 0.20674 -0.32644 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00031 -0.00083 0.00076 0.10954 -0.09201 35 2PZ 0.00022 -0.00047 0.00042 0.05580 -0.07364 36 3S -0.00234 -0.00737 0.00604 0.09701 -0.27534 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00085 -0.00068 0.00001 0.01639 -0.03902 39 3PZ -0.00049 -0.00041 0.00015 0.01229 -0.02642 40 4XX 0.00028 0.00540 -0.00521 -0.00144 0.00473 41 4YY 0.00002 0.00504 -0.00522 0.02021 -0.00916 42 4ZZ 0.00029 0.00529 -0.00510 0.00247 -0.00226 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00013 -0.00016 0.00009 0.01508 -0.01599 6 7 8 9 10 (A1)--O (B1)--O (A1)--O (B2)--O (A2)--O Eigenvalues -- -0.77949 -0.59929 -0.59000 -0.58967 -0.36149 1 1 O 1S -0.14015 0.00000 -0.02523 0.00000 0.00000 2 2S 0.34363 0.00000 0.04138 0.00000 0.00000 3 2PX 0.00000 0.55529 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.41363 0.00000 5 2PZ 0.16465 0.00000 0.51290 0.00000 0.00000 6 3S 0.45900 0.00000 0.10317 0.00000 0.00000 7 3PX 0.00000 0.30312 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.18338 0.00000 9 3PZ 0.04841 0.00000 0.27304 0.00000 0.00000 10 4XX 0.00266 0.00000 0.00605 0.00000 0.00000 11 4YY -0.00898 0.00000 0.01735 0.00000 0.00000 12 4ZZ -0.01521 0.00000 -0.03765 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.04143 14 4XZ 0.00000 -0.02990 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01218 0.00000 16 2 O 1S 0.13118 0.00000 -0.04953 0.08645 0.00000 17 2S -0.30185 0.00000 0.10261 -0.18978 0.00000 18 2PX 0.00000 0.24706 0.00000 0.00000 0.48388 19 2PY -0.06896 0.00000 0.26464 -0.23574 0.00000 20 2PZ 0.08754 0.00000 0.07998 0.22593 0.00000 21 3S -0.39681 0.00000 0.20546 -0.32648 0.00000 22 3PX 0.00000 0.13242 0.00000 0.00000 0.33037 23 3PY -0.00434 0.00000 0.11939 -0.10497 0.00000 24 3PZ 0.02758 0.00000 0.05171 0.10251 0.00000 25 4XX -0.00049 0.00000 0.00126 -0.00437 0.00000 26 4YY 0.00591 0.00000 -0.02897 0.01517 0.00000 27 4ZZ 0.01063 0.00000 0.00798 0.01384 0.00000 28 4XY 0.00000 -0.02371 0.00000 0.00000 -0.01641 29 4XZ 0.00000 0.01331 0.00000 0.00000 0.01086 30 4YZ -0.00883 0.00000 0.00005 -0.01955 0.00000 31 3 O 1S 0.13118 0.00000 -0.04953 -0.08645 0.00000 32 2S -0.30185 0.00000 0.10261 0.18978 0.00000 33 2PX 0.00000 0.24706 0.00000 0.00000 -0.48388 34 2PY 0.06896 0.00000 -0.26464 -0.23574 0.00000 35 2PZ 0.08754 0.00000 0.07998 -0.22593 0.00000 36 3S -0.39681 0.00000 0.20546 0.32648 0.00000 37 3PX 0.00000 0.13242 0.00000 0.00000 -0.33037 38 3PY 0.00434 0.00000 -0.11939 -0.10497 0.00000 39 3PZ 0.02758 0.00000 0.05171 -0.10251 0.00000 40 4XX -0.00049 0.00000 0.00126 0.00437 0.00000 41 4YY 0.00591 0.00000 -0.02897 -0.01517 0.00000 42 4ZZ 0.01063 0.00000 0.00798 -0.01384 0.00000 43 4XY 0.00000 0.02371 0.00000 0.00000 -0.01641 44 4XZ 0.00000 0.01331 0.00000 0.00000 -0.01086 45 4YZ 0.00883 0.00000 -0.00005 -0.01955 0.00000 11 12 13 14 15 (B2)--O (A1)--O (B1)--V (A1)--V (B2)--V Eigenvalues -- -0.34446 -0.33519 -0.18466 0.08098 0.17147 1 1 O 1S 0.00000 0.04782 0.00000 -0.11827 0.00000 2 2S 0.00000 -0.09360 0.00000 0.29395 0.00000 3 2PX 0.00000 0.00000 0.48812 0.00000 0.00000 4 2PY -0.03671 0.00000 0.00000 0.00000 0.64624 5 2PZ 0.00000 -0.29451 0.00000 -0.43462 0.00000 6 3S 0.00000 -0.27286 0.00000 1.16496 0.00000 7 3PX 0.00000 0.00000 0.34872 0.00000 0.00000 8 3PY 0.02169 0.00000 0.00000 0.00000 0.93936 9 3PZ 0.00000 -0.17144 0.00000 -0.60452 0.00000 10 4XX 0.00000 -0.00382 0.00000 0.00723 0.00000 11 4YY 0.00000 0.04902 0.00000 -0.05011 0.00000 12 4ZZ 0.00000 -0.00976 0.00000 -0.00166 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00642 0.00000 0.00000 15 4YZ 0.03108 0.00000 0.00000 0.00000 0.03044 16 2 O 1S 0.00156 -0.00261 0.00000 0.05389 0.05918 17 2S -0.01683 0.03260 0.00000 -0.12621 -0.16842 18 2PX 0.00000 0.00000 -0.41974 0.00000 0.00000 19 2PY 0.35068 0.05244 0.00000 0.41325 0.26995 20 2PZ 0.35965 0.45280 0.00000 -0.13327 -0.27936 21 3S 0.00494 -0.03487 0.00000 -0.52580 -0.57445 22 3PX 0.00000 0.00000 -0.33362 0.00000 0.00000 23 3PY 0.23429 0.06177 0.00000 0.57173 0.45600 24 3PZ 0.23845 0.31076 0.00000 -0.18694 -0.40996 25 4XX -0.00284 0.00595 0.00000 0.00362 -0.01487 26 4YY -0.02129 0.00414 0.00000 0.01583 -0.01103 27 4ZZ 0.01016 0.01172 0.00000 -0.00524 0.00895 28 4XY 0.00000 0.00000 -0.00170 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00383 0.00000 0.00000 30 4YZ -0.00272 -0.00953 0.00000 -0.00514 -0.01234 31 3 O 1S -0.00156 -0.00261 0.00000 0.05389 -0.05918 32 2S 0.01683 0.03260 0.00000 -0.12621 0.16842 33 2PX 0.00000 0.00000 -0.41974 0.00000 0.00000 34 2PY 0.35068 -0.05244 0.00000 -0.41325 0.26995 35 2PZ -0.35965 0.45280 0.00000 -0.13327 0.27936 36 3S -0.00494 -0.03487 0.00000 -0.52580 0.57445 37 3PX 0.00000 0.00000 -0.33362 0.00000 0.00000 38 3PY 0.23429 -0.06177 0.00000 -0.57173 0.45600 39 3PZ -0.23845 0.31076 0.00000 -0.18694 0.40996 40 4XX 0.00284 0.00595 0.00000 0.00362 0.01487 41 4YY 0.02129 0.00414 0.00000 0.01583 0.01103 42 4ZZ -0.01016 0.01172 0.00000 -0.00524 -0.00895 43 4XY 0.00000 0.00000 0.00170 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00383 0.00000 0.00000 45 4YZ -0.00272 0.00953 0.00000 0.00514 -0.01234 16 17 18 19 20 (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 0.61189 0.70402 0.72601 0.75742 0.79420 1 1 O 1S -0.00214 0.00000 -0.01184 0.00000 -0.01366 2 2S -0.61405 0.00000 -0.04680 0.00000 -0.35642 3 2PX 0.00000 0.00000 0.00000 -0.65985 0.00000 4 2PY 0.00000 -0.41162 0.00000 0.00000 0.00000 5 2PZ -0.32478 0.00000 0.43469 0.00000 -0.23335 6 3S -0.04790 0.00000 1.10995 0.00000 1.51218 7 3PX 0.00000 0.00000 0.00000 0.67079 0.00000 8 3PY 0.00000 1.51131 0.00000 0.00000 0.00000 9 3PZ 0.78702 0.00000 -1.01933 0.00000 -0.30033 10 4XX -0.09988 0.00000 -0.03428 0.00000 -0.16086 11 4YY -0.36884 0.00000 0.21961 0.00000 -0.04396 12 4ZZ -0.20898 0.00000 -0.01502 0.00000 -0.04525 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.05391 0.00000 15 4YZ 0.00000 -0.14371 0.00000 0.00000 0.00000 16 2 O 1S -0.01423 0.00039 0.00320 0.00000 0.00716 17 2S -0.64310 -0.49016 -0.42119 0.00000 -0.09330 18 2PX 0.00000 0.00000 0.00000 -0.48116 0.00000 19 2PY 0.15000 -0.36198 -0.19349 0.00000 -0.52552 20 2PZ 0.05023 0.01977 0.35750 0.00000 -0.31028 21 3S 1.39942 0.06498 0.15619 0.00000 -0.23968 22 3PX 0.00000 0.00000 0.00000 0.36500 0.00000 23 3PY -0.54427 0.75521 0.70200 0.00000 0.89790 24 3PZ 0.13040 -0.41248 -0.50691 0.00000 0.14175 25 4XX -0.20118 -0.12310 -0.10742 0.00000 -0.02233 26 4YY -0.13149 -0.27382 -0.25995 0.00000 -0.07013 27 4ZZ -0.22259 -0.18065 -0.14347 0.00000 -0.04948 28 4XY 0.00000 0.00000 0.00000 0.02777 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.02346 0.00000 30 4YZ 0.01659 0.12207 0.07315 0.00000 -0.00524 31 3 O 1S -0.01423 -0.00039 0.00320 0.00000 0.00716 32 2S -0.64310 0.49016 -0.42119 0.00000 -0.09330 33 2PX 0.00000 0.00000 0.00000 -0.48116 0.00000 34 2PY -0.15000 -0.36198 0.19349 0.00000 0.52552 35 2PZ 0.05023 -0.01977 0.35750 0.00000 -0.31028 36 3S 1.39942 -0.06498 0.15619 0.00000 -0.23968 37 3PX 0.00000 0.00000 0.00000 0.36500 0.00000 38 3PY 0.54427 0.75521 -0.70200 0.00000 -0.89790 39 3PZ 0.13040 0.41248 -0.50691 0.00000 0.14175 40 4XX -0.20118 0.12310 -0.10742 0.00000 -0.02233 41 4YY -0.13149 0.27382 -0.25995 0.00000 -0.07013 42 4ZZ -0.22259 0.18065 -0.14347 0.00000 -0.04948 43 4XY 0.00000 0.00000 0.00000 -0.02777 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.02346 0.00000 45 4YZ -0.01659 0.12207 -0.07315 0.00000 0.00524 21 22 23 24 25 (B2)--V (A2)--V (A1)--V (B1)--V (B2)--V Eigenvalues -- 0.85757 0.88930 0.93185 0.93287 1.00247 1 1 O 1S 0.00000 0.00000 0.02820 0.00000 0.00000 2 2S 0.00000 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0.00000 0.00166 29 4XZ 0.00000 0.00000 0.00000 0.00059 30 4YZ -0.00000 0.00000 0.00000 0.00000 0.00208 31 3 O 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 32 2S -0.00001 0.00000 0.00000 -0.00000 0.00000 33 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00000 34 2PY -0.00005 -0.00000 -0.00000 -0.00000 0.00000 35 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 36 3S -0.00061 0.00005 -0.00000 -0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00020 0.00000 -0.00000 38 3PY -0.00133 -0.00011 -0.00000 -0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 -0.00000 41 4YY 0.00007 -0.00000 0.00000 -0.00000 -0.00000 42 4ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 43 4XY 0.00000 0.00000 0.00001 -0.00000 -0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00001 31 32 33 34 35 31 3 O 1S 2.08197 32 2S -0.04652 0.57800 33 2PX 0.00000 0.00000 0.59036 34 2PY 0.00000 0.00000 0.00000 0.55311 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.81604 36 3S -0.04298 0.47618 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.19316 0.00000 -0.00000 38 3PY 0.00000 0.00000 0.00000 0.14787 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.25960 40 4XX -0.00048 -0.00075 0.00000 0.00000 0.00000 41 4YY -0.00046 -0.00018 0.00000 0.00000 0.00000 42 4ZZ -0.00038 -0.00411 0.00000 0.00000 0.00000 43 4XY -0.00000 -0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.78563 37 3PX 0.00000 0.25335 38 3PY 0.00000 0.00000 0.17159 39 3PZ 0.00000 0.00000 0.00000 0.33644 40 4XX 0.00021 0.00000 0.00000 0.00000 0.00029 41 4YY -0.01270 0.00000 0.00000 0.00000 -0.00003 42 4ZZ -0.00932 0.00000 0.00000 0.00000 0.00002 43 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 41 42 43 44 45 41 4YY 0.00424 42 4ZZ -0.00000 0.00135 43 4XY 0.00000 -0.00000 0.00166 44 4XZ 0.00000 0.00000 -0.00000 0.00059 45 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00208 Gross orbital populations: 1 1 1 O 1S 1.99295 2 2S 0.99249 3 2PX 0.85498 4 2PY 0.81261 5 2PZ 1.06917 6 3S 0.84762 7 3PX 0.47811 8 3PY 0.19789 9 3PZ 0.41115 10 4XX -0.00628 11 4YY 0.04680 12 4ZZ 0.00409 13 4XY 0.02588 14 4XZ 0.00662 15 4YZ 0.03480 16 2 O 1S 1.99322 17 2S 0.97690 18 2PX 0.81699 19 2PY 0.80840 20 2PZ 1.11047 21 3S 0.97736 22 3PX 0.48892 23 3PY 0.33535 24 3PZ 0.57394 25 4XX -0.00273 26 4YY 0.01673 27 4ZZ -0.00529 28 4XY 0.00838 29 4XZ 0.00292 30 4YZ 0.01400 31 3 O 1S 1.99322 32 2S 0.97690 33 2PX 0.81699 34 2PY 0.80840 35 2PZ 1.11047 36 3S 0.97736 37 3PX 0.48892 38 3PY 0.33535 39 3PZ 0.57394 40 4XX -0.00273 41 4YY 0.01673 42 4ZZ -0.00529 43 4XY 0.00838 44 4XZ 0.00292 45 4YZ 0.01400 Condensed to atoms (all electrons): 1 2 3 1 O 7.570981 0.098952 0.098952 2 O 0.098952 8.094979 -0.078374 3 O 0.098952 -0.078374 8.094979 Mulliken charges: 1 1 O 0.231114 2 O -0.115557 3 O -0.115557 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.231114 2 O -0.115557 3 O -0.115557 Electronic spatial extent (au): = 109.8452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6146 Tot= 0.6146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.2865 YY= -16.8147 ZZ= -15.5594 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2670 YY= -1.2612 ZZ= -0.0059 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8163 XYY= 0.0000 XXY= -0.0000 XXZ= 0.1924 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.4316 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.2507 YYYY= -83.0766 ZZZZ= -19.2269 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -14.9366 XXZZ= -4.6067 YYZZ= -16.6701 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.920176762367D+01 E-N=-6.698836797315D+02 KE= 2.235890289434D+02 Symmetry A1 KE= 1.390288478721D+02 Symmetry A2 KE= 5.037113521227D+00 Symmetry B1 KE= 4.530217290932D+00 Symmetry B2 KE= 7.499285025921D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.451197 29.036623 2 (B2)--O -19.270381 29.036468 3 (A1)--O -19.270359 29.038390 4 (A1)--O -1.366305 2.786902 5 (B2)--O -1.097071 2.922378 6 (A1)--O -0.779486 3.399712 7 (B1)--O -0.599285 2.265109 8 (A1)--O -0.590002 2.477845 9 (B2)--O -0.589674 2.853526 10 (A2)--O -0.361493 2.518557 11 (B2)--O -0.344464 2.684053 12 (A1)--O -0.335192 2.774953 13 (B1)--V -0.184665 3.058323 14 (A1)--V 0.080983 4.114072 15 (B2)--V 0.171470 4.055027 16 (A1)--V 0.611886 1.997021 17 (B2)--V 0.704016 2.543443 18 (A1)--V 0.726010 2.690296 19 (B1)--V 0.757417 3.447872 20 (A1)--V 0.794202 3.262331 21 (B2)--V 0.857566 3.022000 22 (A2)--V 0.889298 3.413728 23 (A1)--V 0.931846 2.791977 24 (B1)--V 0.932872 3.132073 25 (B2)--V 1.002468 2.856741 26 (B2)--V 1.216261 2.485335 27 (A1)--V 1.261805 2.403481 28 (A2)--V 1.367904 2.635502 29 (A1)--V 1.402255 2.747314 30 (B1)--V 1.419902 2.638522 31 (A2)--V 1.761639 2.855698 32 (B2)--V 1.763890 2.887752 33 (B1)--V 1.794163 2.924217 34 (A1)--V 1.820692 2.982290 35 (B2)--V 2.031758 3.475506 36 (A1)--V 2.241113 4.115613 37 (B1)--V 2.398893 3.624616 38 (B2)--V 2.412545 4.610875 39 (A2)--V 2.548308 3.830168 40 (A1)--V 2.605934 4.123150 41 (B2)--V 2.819502 4.882714 42 (A1)--V 2.900685 4.641817 43 (A1)--V 3.213771 9.239172 44 (B2)--V 3.421341 9.529109 45 (A1)--V 3.653064 10.195373 Total kinetic energy from orbitals= 2.235890289434D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/506958/Gau-23467.EIn" output file "/scratch/webmo-13362/506958/Gau-23467.EOu" message file "/scratch/webmo-13362/506958/Gau-23467.EMs" fchk file "/scratch/webmo-13362/506958/Gau-23467.EFC" mat. el file "/scratch/webmo-13362/506958/Gau-23467.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/506958/Gau-23467.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 12 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 12 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 12 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 33 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 33 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 33 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 36 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 3 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 4 to matrix element file. Write BOND TYPES from file 0 offset 0 length 4 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 3 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 3 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 12 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 3 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 3 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 3 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 3 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 3 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 9 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 9 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 1035 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 1035 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 1035 length 1035 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 1035 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 2025 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 3105 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 45 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 2025 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 1035 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 1035 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 1035 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 1035 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: O3 C2v NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 2.00000 -19.45115 2 O 1 s Val( 2s) 1.65509 -0.90001 3 O 1 s Ryd( 3s) 0.01364 1.29056 4 O 1 s Ryd( 4s) 0.00001 3.39106 5 O 1 px Val( 2p) 1.35796 -0.45844 6 O 1 px Ryd( 3p) 0.00059 0.83049 7 O 1 py Val( 2p) 1.11099 -0.39461 8 O 1 py Ryd( 3p) 0.00710 1.00482 9 O 1 pz Val( 2p) 1.56035 -0.45567 10 O 1 pz Ryd( 3p) 0.00176 0.89344 11 O 1 dxy Ryd( 3d) 0.00391 1.88759 12 O 1 dxz Ryd( 3d) 0.00261 1.76552 13 O 1 dyz Ryd( 3d) 0.00499 2.43570 14 O 1 dx2y2 Ryd( 3d) 0.00342 2.20881 15 O 1 dz2 Ryd( 3d) 0.00388 1.89649 16 O 2 s Cor( 1s) 2.00000 -19.27021 17 O 2 s Val( 2s) 1.84336 -0.84983 18 O 2 s Ryd( 3s) 0.00673 1.10015 19 O 2 s Ryd( 4s) 0.00002 3.23369 20 O 2 px Val( 2p) 1.31367 -0.33398 21 O 2 px Ryd( 3p) 0.00115 0.88233 22 O 2 py Val( 2p) 1.23859 -0.29469 23 O 2 py Ryd( 3p) 0.00377 0.91844 24 O 2 pz Val( 2p) 1.71894 -0.33166 25 O 2 pz Ryd( 3p) 0.00191 0.91567 26 O 2 dxy Ryd( 3d) 0.00195 1.96760 27 O 2 dxz Ryd( 3d) 0.00069 1.83394 28 O 2 dyz Ryd( 3d) 0.00266 2.28042 29 O 2 dx2y2 Ryd( 3d) 0.00210 2.12658 30 O 2 dz2 Ryd( 3d) 0.00131 1.98719 31 O 3 s Cor( 1s) 2.00000 -19.27021 32 O 3 s Val( 2s) 1.84336 -0.84983 33 O 3 s Ryd( 3s) 0.00673 1.10015 34 O 3 s Ryd( 4s) 0.00002 3.23369 35 O 3 px Val( 2p) 1.31367 -0.33398 36 O 3 px Ryd( 3p) 0.00115 0.88233 37 O 3 py Val( 2p) 1.23859 -0.29469 38 O 3 py Ryd( 3p) 0.00377 0.91844 39 O 3 pz Val( 2p) 1.71894 -0.33166 40 O 3 pz Ryd( 3p) 0.00191 0.91567 41 O 3 dxy Ryd( 3d) 0.00195 1.96760 42 O 3 dxz Ryd( 3d) 0.00069 1.83394 43 O 3 dyz Ryd( 3d) 0.00266 2.28042 44 O 3 dx2y2 Ryd( 3d) 0.00210 2.12658 45 O 3 dz2 Ryd( 3d) 0.00131 1.98719 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 0.27370 2.00000 5.68440 0.04190 7.72630 O 2 -0.13685 2.00000 6.11456 0.02229 8.13685 O 3 -0.13685 2.00000 6.11456 0.02229 8.13685 ==================================================================== * Total * 0.00000 6.00000 17.91351 0.08649 24.00000 Natural Population --------------------------------------------------------- Core 6.00000 ( 99.9999% of 6) Valence 17.91351 ( 99.5195% of 18) Natural Minimal Basis 23.91351 ( 99.6396% of 24) Natural Rydberg Basis 0.08649 ( 0.3604% of 24) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 1.66)2p( 4.03)3s( 0.01)3p( 0.01)3d( 0.02) O 2 [core]2s( 1.84)2p( 4.27)3s( 0.01)3p( 0.01)3d( 0.01) O 3 [core]2s( 1.84)2p( 4.27)3s( 0.01)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 23.17613 0.82387 3 3 0 6 1 1 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 6.00000 (100.000% of 6) Valence Lewis 17.17614 ( 95.423% of 18) ================== ============================= Total Lewis 23.17613 ( 96.567% of 24) ----------------------------------------------------- Valence non-Lewis 0.79125 ( 3.297% of 24) Rydberg non-Lewis 0.03262 ( 0.136% of 24) ================== ============================= Total non-Lewis 0.82387 ( 3.433% of 24) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) O 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99759) LP ( 1) O 1 s( 55.64%)p 0.80( 44.31%)d 0.00( 0.05%) 0.0000 0.7449 0.0386 -0.0001 0.0000 0.0000 0.0000 0.0000 0.6652 -0.0248 0.0000 0.0000 0.0000 0.0050 -0.0209 5. (1.99865) LP ( 1) O 2 s( 80.42%)p 0.24( 19.57%)d 0.00( 0.01%) 0.0000 0.8966 0.0153 0.0001 0.0000 0.0000 0.1763 -0.0076 -0.4056 -0.0015 0.0000 0.0000 0.0078 0.0035 -0.0074 6. (1.93741) LP ( 2) O 2 s( 6.13%)p15.31( 93.79%)d 0.01( 0.09%) 0.0000 0.2475 -0.0044 -0.0004 0.0000 0.0000 0.5604 0.0132 0.7896 0.0110 0.0000 0.0000 -0.0131 0.0151 0.0219 7. (1.99865) LP ( 1) O 3 s( 80.42%)p 0.24( 19.57%)d 0.00( 0.01%) 0.0000 0.8966 0.0153 0.0001 0.0000 0.0000 -0.1763 0.0076 -0.4056 -0.0015 0.0000 0.0000 -0.0078 0.0035 -0.0074 8. (1.93741) LP ( 2) O 3 s( 6.13%)p15.31( 93.79%)d 0.01( 0.09%) 0.0000 0.2475 -0.0044 -0.0004 0.0000 0.0000 -0.5604 -0.0132 0.7896 0.0110 0.0000 0.0000 0.0131 0.0151 0.0219 9. (1.31611) LP ( 3) O 3 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.9991 0.0073 0.0000 0.0000 0.0000 0.0000 0.0361 0.0223 0.0000 0.0000 0.0000 10. (1.99865) BD ( 1) O 1- O 2 ( 51.68%) 0.7189* O 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0207 0.0000 0.0000 0.0000 0.0000 0.0302 -0.0438 0.0000 0.0000 0.0000 ( 48.32%) 0.6952* O 2 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0100 0.0000 0.0000 0.0000 0.0000 -0.0442 0.0254 0.0000 0.0000 0.0000 11. (1.99584) BD ( 2) O 1- O 2 ( 57.60%) 0.7590* O 1 s( 22.49%)p 3.44( 77.26%)d 0.01( 0.24%) 0.0000 0.4711 -0.0551 0.0001 0.0000 0.0000 0.7046 0.0441 -0.5237 0.0014 0.0000 0.0000 -0.0408 -0.0257 0.0106 ( 42.40%) 0.6511* O 2 s( 14.08%)p 6.07( 85.50%)d 0.03( 0.42%) 0.0000 0.3660 -0.0827 -0.0007 0.0000 0.0000 -0.8034 0.0473 0.4549 -0.0221 0.0000 0.0000 -0.0480 -0.0425 -0.0110 12. (1.99584) BD ( 1) O 1- O 3 ( 57.60%) 0.7590* O 1 s( 22.49%)p 3.44( 77.26%)d 0.01( 0.24%) 0.0000 0.4711 -0.0551 0.0001 0.0000 0.0000 -0.7046 -0.0441 -0.5237 0.0014 0.0000 0.0000 0.0408 -0.0257 0.0106 ( 42.40%) 0.6511* O 3 s( 14.08%)p 6.07( 85.50%)d 0.03( 0.42%) 0.0000 0.3660 -0.0827 -0.0007 0.0000 0.0000 0.8034 -0.0473 0.4549 -0.0221 0.0000 0.0000 0.0480 -0.0425 -0.0110 ---------------- non-Lewis ---------------------------------------------------- 13. (0.67690) BD*( 1) O 1- O 2 ( 48.32%) 0.6952* O 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 -0.9984 0.0207 0.0000 0.0000 0.0000 0.0000 -0.0302 0.0438 0.0000 0.0000 0.0000 ( 51.68%) -0.7189* O 2 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 -0.9987 0.0100 0.0000 0.0000 0.0000 0.0000 0.0442 -0.0254 0.0000 0.0000 0.0000 14. (0.05718) BD*( 2) O 1- O 2 ( 42.40%) 0.6511* O 1 s( 22.49%)p 3.44( 77.26%)d 0.01( 0.24%) 0.0000 0.4711 -0.0551 0.0001 0.0000 0.0000 0.7046 0.0441 -0.5237 0.0014 0.0000 0.0000 -0.0408 -0.0257 0.0106 ( 57.60%) -0.7590* O 2 s( 14.08%)p 6.07( 85.50%)d 0.03( 0.42%) 0.0000 0.3660 -0.0827 -0.0007 0.0000 0.0000 -0.8034 0.0473 0.4549 -0.0221 0.0000 0.0000 -0.0480 -0.0425 -0.0110 15. (0.05718) BD*( 1) O 1- O 3 ( 42.40%) 0.6511* O 1 s( 22.49%)p 3.44( 77.26%)d 0.01( 0.24%) 0.0000 0.4711 -0.0551 0.0001 0.0000 0.0000 -0.7046 -0.0441 -0.5237 0.0014 0.0000 0.0000 0.0408 -0.0257 0.0106 ( 57.60%) -0.7590* O 3 s( 14.08%)p 6.07( 85.50%)d 0.03( 0.42%) 0.0000 0.3660 -0.0827 -0.0007 0.0000 0.0000 0.8034 -0.0473 0.4549 -0.0221 0.0000 0.0000 0.0480 -0.0425 -0.0110 16. (0.00957) RY ( 1) O 1 s( 48.09%)p 0.05( 2.58%)d 1.03( 49.32%) 0.0000 0.0264 0.6930 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0628 -0.1480 0.0000 0.0000 0.0000 0.4807 0.5120 17. (0.00515) RY ( 2) O 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0000 0.0000 -0.0302 0.0006 0.0000 0.0000 0.0000 0.0000 0.9995 0.0013 0.0000 0.0000 0.0000 18. (0.00477) RY ( 3) O 1 s( 0.00%)p 1.00( 73.44%)d 0.36( 26.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0832 0.8529 0.0000 0.0000 0.0000 0.0000 -0.5154 0.0000 0.0000 19. (0.00112) RY ( 4) O 1 s( 0.00%)p 1.00( 26.89%)d 2.72( 73.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0171 0.5183 0.0000 0.0000 0.0000 0.0000 0.8550 0.0000 0.0000 20. (0.00043) RY ( 5) O 1 s( 18.57%)p 4.03( 74.80%)d 0.36( 6.64%) 0.0000 0.0189 0.4080 0.1374 0.0000 0.0000 0.0000 0.0000 -0.0129 0.8648 0.0000 0.0000 0.0000 -0.2473 -0.0722 21. (0.00000) RY ( 6) O 1 s( 63.89%)p 0.00( 0.05%)d 0.56( 36.06%) 22. (0.00000) RY ( 7) O 1 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 23. (0.00000) RY ( 8) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY ( 9) O 1 s( 33.59%)p 0.64( 21.61%)d 1.33( 44.80%) 25. (0.00000) RY (10) O 1 s( 35.24%)p 0.05( 1.78%)d 1.79( 62.98%) 26. (0.00380) RY ( 1) O 2 s( 19.39%)p 3.77( 73.14%)d 0.39( 7.47%) 0.0000 0.0134 0.4396 -0.0212 0.0000 0.0000 -0.0423 -0.6699 0.0367 -0.5287 0.0000 0.0000 -0.1524 0.1002 0.2035 27. (0.00184) RY ( 2) O 2 s( 0.00%)p 1.00( 80.14%)d 0.25( 19.86%) 0.0000 0.0000 0.0000 0.0000 0.0314 0.8947 0.0000 0.0000 0.0000 0.0000 0.4159 -0.1601 0.0000 0.0000 0.0000 28. (0.00029) RY ( 3) O 2 s( 25.60%)p 2.31( 59.05%)d 0.60( 15.36%) 0.0000 0.0210 0.4413 0.2465 0.0000 0.0000 -0.0750 -0.2463 0.0376 0.7230 0.0000 0.0000 0.0963 0.3799 0.0012 29. (0.00009) RY ( 4) O 2 s( 14.03%)p 0.16( 2.30%)d 5.96( 83.66%) 30. (0.00001) RY ( 5) O 2 s( 0.56%)p 6.87( 3.88%)d99.99( 95.56%) 31. (0.00000) RY ( 6) O 2 s( 42.56%)p 1.22( 51.96%)d 0.13( 5.49%) 32. (0.00000) RY ( 7) O 2 s( 0.00%)p 1.00( 17.96%)d 4.57( 82.04%) 33. (0.00000) RY ( 8) O 2 s( 0.00%)p 1.00( 2.15%)d45.41( 97.85%) 34. (0.00000) RY ( 9) O 2 s( 25.77%)p 0.41( 10.61%)d 2.47( 63.62%) 35. (0.00000) RY (10) O 2 s( 71.46%)p 0.00( 0.22%)d 0.40( 28.31%) 36. (0.00380) RY ( 1) O 3 s( 19.39%)p 3.77( 73.14%)d 0.39( 7.47%) 0.0000 0.0134 0.4396 -0.0212 0.0000 0.0000 0.0423 0.6699 0.0367 -0.5287 0.0000 0.0000 0.1524 0.1002 0.2035 37. (0.00135) RY ( 2) O 3 s( 0.00%)p 1.00( 80.06%)d 0.25( 19.94%) 0.0000 0.0000 0.0000 0.0000 0.0121 0.8947 0.0000 0.0000 0.0000 0.0000 -0.4167 -0.1605 0.0000 0.0000 0.0000 38. (0.00029) RY ( 3) O 3 s( 25.60%)p 2.31( 59.05%)d 0.60( 15.36%) 0.0000 0.0210 0.4413 0.2465 0.0000 0.0000 0.0750 0.2463 0.0376 0.7230 0.0000 0.0000 -0.0963 0.3799 0.0012 39. (0.00009) RY ( 4) O 3 s( 14.03%)p 0.16( 2.30%)d 5.96( 83.66%) 40. (0.00001) RY ( 5) O 3 s( 0.56%)p 6.87( 3.88%)d99.99( 95.56%) 41. (0.00000) RY ( 6) O 3 s( 71.46%)p 0.00( 0.22%)d 0.40( 28.31%) 42. (0.00000) RY ( 7) O 3 s( 0.00%)p 1.00( 17.96%)d 4.57( 82.04%) 43. (0.00000) RY ( 8) O 3 s( 0.00%)p 1.00( 2.16%)d45.38( 97.84%) 44. (0.00000) RY ( 9) O 3 s( 25.77%)p 0.41( 10.61%)d 2.47( 63.62%) 45. (0.00000) RY (10) O 3 s( 42.56%)p 1.22( 51.96%)d 0.13( 5.49%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 2) O 2 -- -- 33.6 90.0 -- -- -- -- 8. LP ( 2) O 3 -- -- 33.6 270.0 -- -- -- -- 9. LP ( 3) O 3 -- -- 89.7 0.5 -- -- -- -- 10. BD ( 1) O 1- O 2 121.0 90.0 90.5 0.4 89.4 89.7 180.6 89.3 11. BD ( 2) O 1- O 2 121.0 90.0 125.4 90.0 4.4 60.6 270.0 1.6 12. BD ( 1) O 1- O 3 121.0 270.0 125.4 270.0 4.4 60.6 90.0 1.6 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 1:- O 2-: O 3 48.5/51.5 3.9917 10 9 10 11 9 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. LP ( 1) O 1 26. RY ( 1) O 2 0.77 1.77 0.033 4. LP ( 1) O 1 36. RY ( 1) O 3 0.77 1.77 0.033 5. LP ( 1) O 2 19. RY ( 4) O 1 0.68 3.08 0.041 6. LP ( 2) O 2 15. BD*( 1) O 1- O 3 16.16 0.60 0.088 6. LP ( 2) O 2 16. RY ( 1) O 1 2.98 1.76 0.065 6. LP ( 2) O 2 18. RY ( 3) O 1 0.76 1.51 0.030 7. LP ( 1) O 3 19. RY ( 4) O 1 0.68 3.08 0.041 8. LP ( 2) O 3 14. BD*( 2) O 1- O 2 16.16 0.60 0.088 8. LP ( 2) O 3 16. RY ( 1) O 1 2.98 1.76 0.065 8. LP ( 2) O 3 18. RY ( 3) O 1 0.76 1.51 0.030 9. LP ( 3) O 3 13. BD*( 1) O 1- O 2 184.14 0.08 0.111 9. LP ( 3) O 3 17. RY ( 2) O 1 3.38 2.22 0.077 9. LP ( 3) O 3 22. RY ( 7) O 1 0.76 2.10 0.036 9. LP ( 3) O 3 37. RY ( 2) O 3 1.31 1.38 0.038 10. BD ( 1) O 1- O 2 13. BD*( 1) O 1- O 2 14.62 0.29 0.058 10. BD ( 1) O 1- O 2 37. RY ( 2) O 3 1.35 1.59 0.041 11. BD ( 2) O 1- O 2 15. BD*( 1) O 1- O 3 0.53 1.21 0.023 11. BD ( 2) O 1- O 2 36. RY ( 1) O 3 2.17 2.03 0.059 12. BD ( 1) O 1- O 3 14. BD*( 2) O 1- O 2 0.53 1.21 0.023 12. BD ( 1) O 1- O 3 26. RY ( 1) O 2 2.17 2.03 0.059 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (O3) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 2.00000 -19.45115 2. CR ( 1) O 2 2.00000 -19.27021 3. CR ( 1) O 3 2.00000 -19.27021 4. LP ( 1) O 1 1.99759 -0.73560 26(v),36(v) 5. LP ( 1) O 2 1.99865 -0.77633 19(v) 6. LP ( 2) O 2 1.93741 -0.38612 15(v),16(v),18(v) 7. LP ( 1) O 3 1.99865 -0.77633 19(v) 8. LP ( 2) O 3 1.93741 -0.38612 14(v),16(v),18(v) 9. LP ( 3) O 3 1.31611 -0.33459 13(v),17(v),37(g),22(v) 10. BD ( 1) O 1- O 2 1.99865 -0.54068 13(g),37(v) 11. BD ( 2) O 1- O 2 1.99584 -0.99697 36(v),15(g) 12. BD ( 1) O 1- O 3 1.99584 -0.99697 26(v),14(g) ------ non-Lewis ---------------------------------- 13. BD*( 1) O 1- O 2 0.67690 -0.25048 14. BD*( 2) O 1- O 2 0.05718 0.21025 15. BD*( 1) O 1- O 3 0.05718 0.21025 16. RY ( 1) O 1 0.00957 1.37554 17. RY ( 2) O 1 0.00515 1.88544 18. RY ( 3) O 1 0.00477 1.12304 19. RY ( 4) O 1 0.00112 2.30521 20. RY ( 5) O 1 0.00043 1.31394 21. RY ( 6) O 1 0.00000 3.00196 22. RY ( 7) O 1 0.00000 1.76639 23. RY ( 8) O 1 0.00000 0.83189 24. RY ( 9) O 1 0.00000 1.75732 25. RY (10) O 1 0.00000 2.22157 26. RY ( 1) O 2 0.00380 1.03744 27. RY ( 2) O 2 0.00184 1.04471 28. RY ( 3) O 2 0.00029 1.15786 29. RY ( 4) O 2 0.00009 2.39811 30. RY ( 5) O 2 0.00001 1.75061 31. RY ( 6) O 2 0.00000 1.03740 32. RY ( 7) O 2 0.00000 1.82988 33. RY ( 8) O 2 0.00000 1.80791 34. RY ( 9) O 2 0.00000 2.48976 35. RY (10) O 2 0.00000 2.66774 36. RY ( 1) O 3 0.00380 1.03744 37. RY ( 2) O 3 0.00135 1.04669 38. RY ( 3) O 3 0.00029 1.15786 39. RY ( 4) O 3 0.00009 2.39811 40. RY ( 5) O 3 0.00001 1.75061 41. RY ( 6) O 3 0.00000 2.66774 42. RY ( 7) O 3 0.00000 1.82987 43. RY ( 8) O 3 0.00000 1.80793 44. RY ( 9) O 3 0.00000 2.48976 45. RY (10) O 3 0.00000 1.03740 ------------------------------- Total Lewis 23.17613 ( 96.5672%) Valence non-Lewis 0.79125 ( 3.2969%) Rydberg non-Lewis 0.03262 ( 0.1359%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 1 2 2 3 3 END BOND D 1 2 S 1 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2v symmetry, 4 symmetry operator(s), 2 unique atom permutation(s) 3 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 1 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 3/3 0.08289430 3 8 0 6 0 1.328 1.102 2 11/11 0.08003417 9 38 0 0 0 0.127 0.090 QPNRT(11/11): D(0)=0.13185604; D(w)=0.08003417; dbmax=0.127; dbrms=0.090 Timing(sec): search=0.06; Gram matrix=0.00; minimize=0.00; other=0.12 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. O 1 1 2 2. O 1 3 0 3. O 2 0 2 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 25.09 2 25.09 O 1- O 2, ( O 1- O 3), ( O 2), O 3 3 23.91 ( O 1- O 3), O 2- O 3, O 1, ( O 2) 4 3.89 O 1- O 2, O 1- O 2, ( O 1- O 3), ( O 1- O 3), ( O 2), ( O 2), O 3, O 3 5 3.89 ( O 1- O 2), O 1- O 3, O 2, ( O 3) 6 3.77 ( O 1- O 2), O 2- O 3, O 1, ( O 3) 7 3.77 O 1- O 2, ( O 1- O 3), ( O 1- O 3), O 2- O 3, O 1, ( O 2), ( O 2), O 3 8 2.71 ( O 1- O 2), O 2- O 3, O 1, ( O 3) 9 2.71 O 1- O 2, ( O 1- O 3), ( O 1- O 3), O 2- O 3, O 1, ( O 2), ( O 2), O 3 10 2.59 ( O 1- O 2), ( O 1- O 3), O 2- O 3, O 2- O 3, O 1, O 1, ( O 2), ( O 3) 11 2.59 ( O 1- O 3), ( O 1- O 3), O 2- O 3, O 2- O 3, O 1, O 1, ( O 2), ( O 2) --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. O t 1.4721 1.2640 1.2640 c --- 1.0648 1.0648 i --- 0.1992 0.1992 2. O t 1.2640 2.2640 0.4721 c 1.0648 --- 0.3568 i 0.1992 --- 0.1153 3. O t 1.2640 0.4721 2.2640 c 1.0648 0.3568 --- i 0.1992 0.1153 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. O 2.5279 2.1296 0.3983 8.0000 2. O 1.7360 1.4216 0.3144 8.0000 3. O 1.7360 1.4216 0.3144 8.0000 $NRTSTR STR ! Wgt=25.09%; rhoNL=0.82387; D(0)=0.13539 LONE 1 1 2 3 3 2 END BOND S 1 2 D 1 3 END END STR ! Wgt=25.09%; rhoNL=0.82387; D(0)=0.13539 LONE 1 1 2 2 3 3 END BOND D 1 2 S 1 3 END END STR ! Wgt=23.91%; rhoNL=0.78137; D(0)=0.13186 LONE 1 2 2 2 3 2 END BOND S 1 2 S 1 3 S 2 3 END END STR ! Wgt=3.89%; rhoNL=1.90520; D(0)=0.20582 LONE 1 1 2 1 3 4 END BOND T 1 2 END END STR ! Wgt=3.89%; rhoNL=1.90520; D(0)=0.20582 LONE 1 1 2 4 3 1 END BOND T 1 3 END END STR ! Wgt=3.77%; rhoNL=1.60947; D(0)=0.18918 LONE 1 2 2 3 3 1 END BOND D 1 3 S 2 3 END END STR ! Wgt=3.77%; rhoNL=1.60947; D(0)=0.18918 LONE 1 2 2 1 3 3 END BOND D 1 2 S 2 3 END END STR ! Wgt=2.71%; rhoNL=1.86270; D(0)=0.20351 LONE 1 2 2 3 3 1 END BOND D 1 3 S 2 3 END END STR ! Wgt=2.71%; rhoNL=1.86270; D(0)=0.20351 LONE 1 2 2 1 3 3 END BOND D 1 2 S 2 3 END END STR ! Wgt=2.59%; rhoNL=1.56698; D(0)=0.18667 LONE 1 3 2 2 3 1 END BOND S 1 3 D 2 3 END END STR ! Wgt=2.59%; rhoNL=1.56698; D(0)=0.18667 LONE 1 3 2 1 3 2 END BOND S 1 2 D 2 3 END END $END NBO analysis completed in 0.33 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 50687375 words (386.71 MB) Maximum scratch memory used by G16NBO was 11423 words (0.09 MB) Opening RunExU unformatted file "/scratch/webmo-13362/506958/Gau-23467.EUF" Read unf file /scratch/webmo-13362/506958/Gau-23467.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title O3 C2v NAtoms= 3 NBasis= 45 NBsUse= 45 ICharg= 0 Multip= 1 NE= 24 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 3 LenBuf= 4000 NRI=1 N= 3 Recovered energy= -225.406458950 dipole= 0.000000000000 0.000000000000 0.241798965692 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\O3\BESSELMAN\21-Jul-2020\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\O3 C 2v\\0,1\O\O,1,1.264391556\O,1,1.264391556,2,117.9222494\\Version=ES64L -G16RevC.01\State=1-A1\HF=-225.4064589\RMSD=7.129e-09\Dipole=-0.207177 6,0.,-0.1246763\Quadrupole=-0.2524869,0.9420067,-0.6895197,0.,0.412318 4,0.\PG=C02V [C2(O1),SGV(O2)]\\@ The archive entry for this job was punched. UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 21.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 21 16:12:50 2020.