Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672949/Gau-13335.inp" -scrdir="/scratch/webmo-13362/672949/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13336. 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 28-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #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; -------------------------------------------------- H2OCl(+1) UW-Bootcamp protonated hypochlorous acid -------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Variables: B1 0.98591 B2 0.98591 B3 1.76857 A1 110.35198 A2 109.22493 D1 120.0861 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.985907 3 1 0 0.924361 0.000000 -0.342885 4 17 0 -0.837143 -1.444956 -0.582350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.985907 0.000000 3 H 0.985907 1.618682 0.000000 4 Cl 1.768570 2.290882 2.290882 0.000000 Stoichiometry ClH2O(1+) Framework group CS[SG(ClO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.034073 1.089497 0.000000 2 1 0 0.425917 1.414134 0.809341 3 1 0 0.425917 1.414134 -0.809341 4 17 0 -0.034073 -0.679073 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 300.5046594 12.8511925 12.5453024 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 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 57.4613572534 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 74 RedAO= T EigKep= 2.67D-03 NBF= 50 24 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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 (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=14679726. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.265050906 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.88947 -19.57571 -9.79692 -7.57025 -7.54795 Alpha occ. eigenvalues -- -7.54750 -1.44682 -1.11111 -0.93980 -0.83898 Alpha occ. eigenvalues -- -0.75926 -0.60582 -0.59137 Alpha virt. eigenvalues -- -0.40986 -0.24633 -0.18449 -0.12621 -0.09828 Alpha virt. eigenvalues -- -0.07565 -0.06958 -0.04802 -0.03837 -0.03563 Alpha virt. eigenvalues -- 0.05366 0.12760 0.16646 0.19003 0.20157 Alpha virt. eigenvalues -- 0.20662 0.22469 0.24394 0.25090 0.27273 Alpha virt. eigenvalues -- 0.35306 0.61401 0.66842 0.67714 0.75208 Alpha virt. eigenvalues -- 0.85174 0.96812 1.07195 1.28314 1.29165 Alpha virt. eigenvalues -- 1.36425 1.52968 1.66026 1.68078 1.90223 Alpha virt. eigenvalues -- 2.00291 2.01179 2.04633 2.05234 2.12511 Alpha virt. eigenvalues -- 2.15526 2.16536 2.21035 2.25247 2.41550 Alpha virt. eigenvalues -- 2.58012 2.58859 4.56111 4.90544 5.37482 Alpha virt. eigenvalues -- 6.43331 6.48187 6.50410 6.70033 6.70134 Alpha virt. eigenvalues -- 9.33760 25.48594 25.52458 26.22099 49.46352 Alpha virt. eigenvalues -- 215.29071 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.88947 -19.57571 -9.79692 -7.57025 -7.54795 1 1 O 1S 0.00000 0.55135 -0.00001 -0.00002 0.00000 2 2S -0.00000 0.46973 -0.00006 -0.00004 0.00000 3 2PX -0.00000 0.00111 -0.00000 -0.00000 0.00000 4 2PY 0.00000 -0.00039 -0.00003 -0.00004 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 3S 0.00002 0.01337 0.00029 0.00013 0.00000 7 3PX -0.00000 0.00011 -0.00002 0.00000 0.00000 8 3PY -0.00002 0.00022 -0.00036 -0.00014 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 10 4S 0.00003 -0.00709 0.00088 0.00014 0.00000 11 4PX 0.00004 0.00049 0.00069 0.00006 0.00000 12 4PY -0.00000 0.00203 -0.00041 0.00011 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00004 14 5S 0.00080 0.00678 0.01606 -0.00028 0.00000 15 5PX 0.00011 0.00034 0.00222 -0.00006 0.00000 16 5PY -0.00022 -0.00104 -0.00426 -0.00001 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00010 18 6D 0 -0.00001 0.00002 -0.00015 -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 -0.00001 21 6D+2 -0.00001 -0.00015 -0.00015 -0.00007 0.00000 22 6D-2 -0.00000 0.00004 -0.00003 -0.00000 0.00000 23 7D 0 0.00003 0.00058 0.00048 0.00008 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 25 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00002 26 7D+2 0.00002 0.00055 0.00036 0.00010 0.00000 27 7D-2 0.00001 0.00022 0.00017 0.00001 0.00000 28 2 H 1S -0.00001 -0.00007 -0.00019 -0.00004 -0.00001 29 2S -0.00003 -0.00059 -0.00067 -0.00006 0.00004 30 3S -0.00021 -0.00106 -0.00418 0.00011 -0.00012 31 4PX -0.00000 0.00045 -0.00008 0.00001 -0.00000 32 4PY 0.00000 0.00020 0.00006 -0.00001 -0.00002 33 4PZ 0.00001 0.00081 0.00015 0.00002 -0.00001 34 3 H 1S -0.00001 -0.00007 -0.00019 -0.00004 0.00001 35 2S -0.00003 -0.00059 -0.00067 -0.00006 -0.00004 36 3S -0.00021 -0.00106 -0.00418 0.00011 0.00012 37 4PX -0.00000 0.00045 -0.00008 0.00001 0.00000 38 4PY 0.00000 0.00020 0.00006 -0.00001 0.00002 39 4PZ -0.00001 -0.00081 -0.00015 -0.00002 -0.00001 40 4 Cl 1S 0.41161 0.00000 -0.12183 0.00089 0.00000 41 2S 0.65408 -0.00001 -0.32703 0.00242 0.00000 42 3S 0.01497 0.00005 0.49781 -0.00391 0.00000 43 4S -0.00393 -0.00011 0.61080 -0.00437 0.00000 44 5S 0.00144 -0.00028 0.05759 -0.00002 0.00000 45 6S -0.00100 0.00103 -0.02300 0.00015 0.00000 46 7S -0.00007 -0.00223 -0.00096 -0.00001 0.00000 47 7PX -0.00000 0.00005 -0.00003 0.00001 0.00000 48 7PY 0.00005 -0.00139 0.00067 -0.00002 0.00000 49 7PZ 0.00000 0.00000 0.00000 0.00000 0.00017 50 8PX 0.00001 0.00001 0.00023 0.01232 0.00000 51 8PY 0.00010 0.00005 0.00560 0.80436 0.00000 52 8PZ 0.00000 0.00000 0.00000 0.00000 0.80518 53 9PX 0.00000 0.00000 -0.00008 -0.00417 0.00000 54 9PY 0.00002 0.00002 -0.00194 -0.27239 0.00000 55 9PZ 0.00000 0.00000 0.00000 0.00000 -0.27290 56 10PX -0.00001 -0.00003 0.00003 0.00083 0.00000 57 10PY -0.00010 -0.00039 0.00074 0.05368 0.00000 58 10PZ 0.00000 0.00000 0.00000 0.00000 0.05132 59 11PX 0.00000 0.00003 0.00003 -0.00002 0.00000 60 11PY 0.00010 0.00130 0.00057 -0.00128 0.00000 61 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00045 62 12PX -0.00003 -0.00010 -0.00049 0.00000 0.00000 63 12PY -0.00034 0.00057 -0.00632 0.00018 0.00000 64 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00029 65 13D 0 -0.00001 0.00002 -0.00090 -0.00046 0.00000 66 13D+1 0.00000 0.00000 0.00000 0.00000 0.00003 67 13D-1 0.00000 0.00000 0.00000 0.00000 0.00086 68 13D+2 -0.00002 0.00005 -0.00157 -0.00080 0.00000 69 13D-2 0.00000 -0.00001 0.00009 0.00004 0.00000 70 14D 0 0.00003 -0.00045 0.00073 0.00005 0.00000 71 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 72 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00017 73 14D+2 0.00004 -0.00083 0.00112 0.00008 0.00000 74 14D-2 -0.00001 0.00000 -0.00018 -0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.54750 -1.44682 -1.11111 -0.93980 -0.83898 1 1 O 1S 0.00000 -0.11656 0.02633 0.00000 0.02066 2 2S 0.00000 -0.18674 0.04278 0.00000 0.03363 3 2PX 0.00001 0.03700 -0.03035 0.00000 0.12917 4 2PY 0.00000 -0.00265 -0.09168 0.00000 0.19063 5 2PZ 0.00000 0.00000 0.00000 0.25511 0.00000 6 3S -0.00000 0.54702 -0.13539 0.00000 -0.10068 7 3PX 0.00001 0.05768 -0.04531 0.00000 0.18671 8 3PY -0.00000 -0.01012 -0.13812 0.00000 0.28551 9 3PZ 0.00000 0.00000 0.00000 0.36993 0.00000 10 4S -0.00004 0.37813 -0.08758 0.00000 -0.17389 11 4PX 0.00007 0.01914 -0.02537 0.00000 0.14202 12 4PY 0.00002 -0.02822 -0.08580 0.00000 0.23596 13 4PZ 0.00000 0.00000 0.00000 0.24240 0.00000 14 5S 0.00023 -0.09382 -0.09678 0.00000 0.06278 15 5PX 0.00006 -0.00562 -0.01323 0.00000 0.01456 16 5PY 0.00002 0.02777 0.02779 0.00000 -0.01046 17 5PZ 0.00000 0.00000 0.00000 -0.01358 0.00000 18 6D 0 0.00000 0.00271 -0.00243 0.00000 0.00156 19 6D+1 0.00000 0.00000 0.00000 0.00855 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00389 0.00000 21 6D+2 0.00000 0.00000 -0.00238 0.00000 0.00269 22 6D-2 -0.00001 0.00180 -0.00178 0.00000 0.00304 23 7D 0 -0.00001 -0.00454 -0.00798 0.00000 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0.00000 67 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 68 13D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 69 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 70 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 71 14D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 72 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 73 14D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 74 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 8PY 1.33031 52 8PZ 0.00000 1.41079 53 9PX 0.00000 0.00000 0.16538 54 9PY 0.23461 0.00000 0.00000 0.15329 55 9PZ 0.00000 0.25071 0.00000 0.00000 0.16520 56 10PX -0.00000 -0.00000 0.00337 0.00000 0.00000 57 10PY 0.02812 -0.00000 0.00000 -0.00208 0.00000 58 10PZ -0.00000 -0.03167 0.00000 0.00000 0.00328 59 11PX -0.00000 -0.00000 0.01398 0.00000 0.00000 60 11PY -0.02227 -0.00000 0.00000 0.00378 0.00000 61 11PZ -0.00000 -0.07914 0.00000 0.00000 0.01380 62 12PX -0.00000 -0.00000 0.00242 0.00000 0.00000 63 12PY -0.00141 -0.00000 0.00000 0.00029 0.00000 64 12PZ -0.00000 -0.01135 0.00000 0.00000 0.00241 65 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 68 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 70 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 71 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 72 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 73 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 74 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 10PX 0.16579 57 10PY 0.00000 0.05112 58 10PZ 0.00000 0.00000 0.16366 59 11PX 0.25614 0.00000 0.00000 0.73476 60 11PY 0.00000 0.06616 0.00000 0.00000 0.17403 61 11PZ 0.00000 0.00000 0.25259 0.00000 0.00000 62 12PX 0.05041 0.00000 0.00000 0.25415 0.00000 63 12PY 0.00000 0.00600 0.00000 0.00000 0.02769 64 12PZ 0.00000 0.00000 0.05004 0.00000 0.00000 65 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 68 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 70 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 71 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 72 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 73 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 74 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 11PZ 0.72418 62 12PX 0.00000 0.22182 63 12PY 0.00000 0.00000 0.01314 64 12PZ 0.25222 0.00000 0.00000 0.22013 65 13D 0 0.00000 0.00000 0.00000 0.00000 0.00043 66 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 13D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 68 13D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 69 13D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 70 14D 0 0.00000 0.00000 0.00000 0.00000 0.00030 71 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 72 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 73 14D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 74 14D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 66 67 68 69 70 66 13D+1 0.00000 67 13D-1 -0.00000 0.00022 68 13D+2 0.00000 0.00000 0.00129 69 13D-2 0.00000 0.00000 0.00000 0.00040 70 14D 0 0.00000 -0.00000 -0.00000 -0.00000 0.00105 71 14D+1 0.00000 -0.00000 0.00000 0.00000 0.00000 72 14D-1 -0.00000 0.00028 0.00000 0.00000 -0.00000 73 14D+2 0.00000 0.00000 0.00093 0.00000 -0.00000 74 14D-2 0.00000 0.00000 0.00000 0.00043 -0.00000 71 72 73 74 71 14D+1 0.00003 72 14D-1 -0.00000 0.00174 73 14D+2 0.00000 0.00000 0.00337 74 14D-2 0.00000 0.00000 0.00000 0.00234 Gross orbital populations: 1 1 1 O 1S 1.08391 2 2S 0.90920 3 2PX 0.39085 4 2PY 0.27762 5 2PZ 0.30526 6 3S 1.01210 7 3PX 0.79070 8 3PY 0.60876 9 3PZ 0.65789 10 4S 0.75912 11 4PX 0.56798 12 4PY 0.45715 13 4PZ 0.40713 14 5S -0.15998 15 5PX 0.03640 16 5PY -0.03492 17 5PZ -0.02311 18 6D 0 0.00024 19 6D+1 0.00094 20 6D-1 0.00035 21 6D+2 0.00027 22 6D-2 0.00027 23 7D 0 0.00221 24 7D+1 0.00675 25 7D-1 0.00575 26 7D+2 0.00742 27 7D-2 0.00725 28 2 H 1S 0.24187 29 2S 0.28843 30 3S 0.02045 31 4PX 0.01751 32 4PY 0.01211 33 4PZ 0.02849 34 3 H 1S 0.24187 35 2S 0.28843 36 3S 0.02045 37 4PX 0.01751 38 4PY 0.01211 39 4PZ 0.02849 40 4 Cl 1S 0.77752 41 2S 1.18733 42 3S 0.89622 43 4S 1.08771 44 5S 1.08979 45 6S 1.00029 46 7S 0.03479 47 7PX -0.03598 48 7PY 0.01560 49 7PZ -0.03611 50 8PX 1.53962 51 8PY 1.56379 52 8PZ 1.53998 53 9PX 0.43592 54 9PY 0.39112 55 9PZ 0.43527 56 10PX 0.43867 57 10PY 0.17658 58 10PZ 0.43482 59 11PX 1.15077 60 11PY 0.39079 61 11PZ 1.14262 62 12PX 0.46179 63 12PY 0.05869 64 12PZ 0.46997 65 13D 0 0.00137 66 13D+1 0.00000 67 13D-1 0.00075 68 13D+2 0.00411 69 13D-2 0.00135 70 14D 0 0.00702 71 14D+1 0.00006 72 14D-1 0.00806 73 14D+2 0.02152 74 14D-2 0.01300 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.386695 0.327582 0.327582 0.035666 2 H 0.327582 0.301677 -0.018812 -0.001585 3 H 0.327582 -0.018812 0.301677 -0.001585 4 Cl 0.035666 -0.001585 -0.001585 16.672257 Mulliken charges: 1 1 O -0.077524 2 H 0.391138 3 H 0.391138 4 Cl 0.295247 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.704753 4 Cl 0.295247 Electronic spatial extent (au): = 110.2928 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7649 Y= 3.4794 Z= -0.0000 Tot= 3.9014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0320 YY= -6.5872 ZZ= -14.0777 XY= 3.1579 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4664 YY= 5.9785 ZZ= -1.5121 XY= 3.1579 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0715 YYY= 9.8955 ZZZ= 0.0000 XYY= 4.4556 XXY= 2.6990 XXZ= 0.0000 XZZ= 1.7791 YZZ= 6.7774 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.7400 YYYY= -62.0794 ZZZZ= -15.9530 XXXY= -0.6357 XXXZ= 0.0000 YYYX= 5.5560 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -16.3823 XXZZ= -5.3519 YYZZ= -10.7338 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 1.8503 N-N= 5.746135725335D+01 E-N=-1.380573793383D+03 KE= 5.349425021280D+02 Symmetry A' KE= 4.847583871163D+02 Symmetry A" KE= 5.018411501172D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.889469 137.006917 2 O -19.575705 29.131647 3 O -9.796924 21.507689 4 O -7.570250 20.528165 5 O -7.547951 20.563844 6 O -7.547504 20.564715 7 O -1.446818 2.732546 8 O -1.111108 3.237358 9 O -0.939801 1.965579 10 O -0.838983 2.571225 11 O -0.759255 2.427787 12 O -0.605818 2.562634 13 O -0.591366 2.671145 14 V -0.409857 3.141774 15 V -0.246330 1.189137 16 V -0.184493 1.106770 17 V -0.126208 0.584466 18 V -0.098282 0.458211 19 V -0.075649 0.508841 20 V -0.069581 0.445361 21 V -0.048017 0.565836 22 V -0.038369 0.583660 23 V -0.035635 0.520132 24 V 0.053664 0.718077 25 V 0.127599 1.348125 26 V 0.166457 1.543372 27 V 0.190032 1.558785 28 V 0.201565 1.623331 29 V 0.206618 1.510252 30 V 0.224688 1.810910 31 V 0.243938 1.536182 32 V 0.250902 1.524184 33 V 0.272727 1.530249 34 V 0.353064 2.169653 35 V 0.614009 2.266706 36 V 0.668423 2.134147 37 V 0.677135 2.601005 38 V 0.752083 3.765710 39 V 0.851743 2.169462 40 V 0.968121 2.415231 41 V 1.071945 3.117328 42 V 1.283137 3.392043 43 V 1.291651 2.446696 44 V 1.364249 2.764476 45 V 1.529683 4.286575 46 V 1.660264 3.460553 47 V 1.680779 3.750524 48 V 1.902230 4.830041 49 V 2.002908 6.978466 50 V 2.011786 7.140823 51 V 2.046330 5.347450 52 V 2.052337 5.710539 53 V 2.125111 5.211214 54 V 2.155264 5.600726 55 V 2.165356 5.406052 56 V 2.210346 4.151053 57 V 2.252475 4.845943 58 V 2.415496 5.830005 59 V 2.580121 5.407519 60 V 2.588587 5.117102 61 V 4.561106 11.772446 62 V 4.905440 11.900611 63 V 5.374818 12.170286 64 V 6.433310 10.282090 65 V 6.481874 10.334395 66 V 6.504096 10.340249 67 V 6.700334 10.659891 68 V 6.701339 10.598581 69 V 9.337603 37.081760 70 V 25.485945 43.943352 71 V 25.524577 44.030044 72 V 26.220991 45.706887 73 V 49.463521 123.703636 74 V 215.290710 552.967080 Total kinetic energy from orbitals= 5.349425021280D+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: H2OCl(+1) UW-Bootcamp protonated hypochlorous acid Storage needed: 16934 in NPA, 22177 in NBO ( 805306256 available) GSVD: LWork= 484 too small for GESVD, short by 9068 words or 9068 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99972 -19.39976 2 O 1 S Val( 2S) 1.71183 -1.35845 3 O 1 S Ryd( 3S) 0.00132 0.49480 4 O 1 S Ryd( 4S) 0.00010 1.33334 5 O 1 S Ryd( 5S) 0.00000 49.06067 6 O 1 px Val( 2p) 1.86703 -0.72545 7 O 1 px Ryd( 3p) 0.00105 -0.00099 8 O 1 px Ryd( 4p) 0.00028 0.67212 9 O 1 px Ryd( 5p) 0.00004 4.65993 10 O 1 py Val( 2p) 1.45247 -0.72821 11 O 1 py Ryd( 3p) 0.00081 0.06177 12 O 1 py Ryd( 4p) 0.00057 0.74123 13 O 1 py Ryd( 5p) 0.00001 4.61611 14 O 1 pz Val( 2p) 1.57233 -0.72599 15 O 1 pz Ryd( 3p) 0.00023 0.12313 16 O 1 pz Ryd( 4p) 0.00107 0.64679 17 O 1 pz Ryd( 5p) 0.00000 5.03384 18 O 1 dxy Ryd( 3d) 0.00351 1.06351 19 O 1 dxy Ryd( 4d) 0.00001 6.35478 20 O 1 dxz Ryd( 3d) 0.00635 1.47044 21 O 1 dxz Ryd( 4d) 0.00002 6.50468 22 O 1 dyz Ryd( 3d) 0.00167 1.19623 23 O 1 dyz Ryd( 4d) 0.00002 6.41082 24 O 1 dx2y2 Ryd( 3d) 0.00687 1.10671 25 O 1 dx2y2 Ryd( 4d) 0.00005 6.43435 26 O 1 dz2 Ryd( 3d) 0.00272 1.22115 27 O 1 dz2 Ryd( 4d) 0.00000 6.44421 28 H 2 S Val( 1S) 0.41575 -0.20778 29 H 2 S Ryd( 3S) 0.00096 1.05496 30 H 2 S Ryd( 2S) 0.00020 1.03973 31 H 2 px Ryd( 2p) 0.00044 1.77093 32 H 2 py Ryd( 2p) 0.00026 1.72303 33 H 2 pz Ryd( 2p) 0.00022 2.25765 34 H 3 S Val( 1S) 0.41575 -0.20778 35 H 3 S Ryd( 3S) 0.00096 1.05496 36 H 3 S Ryd( 2S) 0.00020 1.03973 37 H 3 px Ryd( 2p) 0.00044 1.77093 38 H 3 py Ryd( 2p) 0.00026 1.72303 39 H 3 pz Ryd( 2p) 0.00022 2.25765 40 Cl 4 S Cor( 1S) 2.00000 -100.97291 41 Cl 4 S Cor( 2S) 1.99993 -10.60299 42 Cl 4 S Val( 3S) 1.95247 -1.16859 43 Cl 4 S Ryd( 5S) 0.00088 0.80395 44 Cl 4 S Ryd( 4S) 0.00004 0.37663 45 Cl 4 S Ryd( 6S) 0.00000 16.06704 46 Cl 4 S Ryd( 7S) 0.00000 208.01770 47 Cl 4 px Cor( 2p) 2.00000 -7.54669 48 Cl 4 px Val( 3p) 1.99584 -0.60514 49 Cl 4 px Ryd( 4p) 0.00034 0.26198 50 Cl 4 px Ryd( 5p) 0.00009 0.44660 51 Cl 4 px Ryd( 6p) 0.00000 4.88655 52 Cl 4 px Ryd( 7p) 0.00000 22.05514 53 Cl 4 py Cor( 2p) 1.99999 -7.56798 54 Cl 4 py Val( 3p) 0.57910 -0.54368 55 Cl 4 py Ryd( 4p) 0.00283 0.33751 56 Cl 4 py Ryd( 5p) 0.00004 0.50050 57 Cl 4 py Ryd( 6p) 0.00002 5.78465 58 Cl 4 py Ryd( 7p) 0.00000 21.79805 59 Cl 4 pz Cor( 2p) 1.99999 -7.54712 60 Cl 4 pz Val( 3p) 1.98971 -0.60818 61 Cl 4 pz Ryd( 4p) 0.00025 0.26056 62 Cl 4 pz Ryd( 5p) 0.00004 0.44926 63 Cl 4 pz Ryd( 6p) 0.00000 4.92035 64 Cl 4 pz Ryd( 7p) 0.00000 22.04704 65 Cl 4 dxy Ryd( 3d) 0.00315 0.39984 66 Cl 4 dxy Ryd( 4d) 0.00003 2.12715 67 Cl 4 dxz Ryd( 3d) 0.00004 0.25629 68 Cl 4 dxz Ryd( 4d) 0.00001 2.00085 69 Cl 4 dyz Ryd( 3d) 0.00209 0.43099 70 Cl 4 dyz Ryd( 4d) 0.00003 2.14171 71 Cl 4 dx2y2 Ryd( 3d) 0.00551 0.76097 72 Cl 4 dx2y2 Ryd( 4d) 0.00005 2.19960 73 Cl 4 dz2 Ryd( 3d) 0.00175 0.42571 74 Cl 4 dz2 Ryd( 4d) 0.00003 2.06299 WARNING: Population inversion found on atom O 1 Population inversion found on atom H 2 Population inversion found on atom H 3 Population inversion found on atom Cl 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.63009 1.99972 6.60365 0.02672 8.63009 H 2 0.58218 0.00000 0.41575 0.00207 0.41782 H 3 0.58218 0.00000 0.41575 0.00207 0.41782 Cl 4 0.46574 9.99992 6.51713 0.01722 16.53426 ======================================================================= * Total * 1.00000 11.99964 13.95229 0.04808 26.00000 Natural Population -------------------------------------------------------- Core 11.99964 ( 99.9970% of 12) Valence 13.95229 ( 99.6592% of 14) Natural Minimal Basis 25.95192 ( 99.8151% of 26) Natural Rydberg Basis 0.04808 ( 0.1849% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.71)2p( 4.89)3d( 0.02) H 2 1S( 0.42) H 3 1S( 0.42) Cl 4 [core]3S( 1.95)3p( 4.56)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 25.97677 0.02323 6 3 0 4 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99964 ( 99.997% of 12) Valence Lewis 13.97713 ( 99.837% of 14) ================== ============================ Total Lewis 25.97677 ( 99.911% of 26) ----------------------------------------------------- Valence non-Lewis 0.01180 ( 0.045% of 26) Rydberg non-Lewis 0.01143 ( 0.044% of 26) ================== ============================ Total non-Lewis 0.02323 ( 0.089% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99790) BD ( 1) O 1 - H 2 ( 79.38%) 0.8909* O 1 s( 27.17%)p 2.67( 72.52%)d 0.01( 0.31%) -0.0000 0.5211 0.0109 -0.0011 -0.0002 0.3961 0.0047 0.0007 -0.0028 0.2653 -0.0057 -0.0011 -0.0009 0.7055 -0.0051 -0.0097 -0.0006 0.0192 0.0002 0.0449 0.0025 0.0116 0.0021 0.0155 0.0006 0.0196 -0.0001 ( 20.62%) 0.4541* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0027 0.0007 -0.0127 -0.0062 -0.0185 2. (1.99790) BD ( 1) O 1 - H 3 ( 79.38%) 0.8909* O 1 s( 27.17%)p 2.67( 72.52%)d 0.01( 0.31%) -0.0000 0.5211 0.0109 -0.0011 -0.0002 0.3961 0.0047 0.0007 -0.0028 0.2653 -0.0057 -0.0011 -0.0009 -0.7055 0.0051 0.0097 0.0006 0.0192 0.0002 -0.0449 -0.0025 -0.0116 -0.0021 0.0155 0.0006 0.0196 -0.0001 ( 20.62%) 0.4541* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0027 0.0007 -0.0127 -0.0062 0.0185 3. (1.99735) BD ( 1) O 1 -Cl 4 ( 72.89%) 0.8537* O 1 s( 17.01%)p 4.86( 82.65%)d 0.02( 0.33%) 0.0000 -0.4117 0.0253 -0.0004 0.0002 -0.0699 -0.0104 -0.0108 0.0012 0.9059 -0.0200 0.0176 0.0013 -0.0000 0.0000 0.0000 0.0000 0.0240 0.0012 -0.0000 -0.0000 -0.0000 -0.0000 0.0481 -0.0055 0.0198 -0.0007 ( 27.11%) 0.5207*Cl 4 s( 3.31%)p28.81( 95.40%)d 0.39( 1.29%) -0.0000 0.0000 -0.1777 0.0392 -0.0004 0.0003 0.0000 0.0000 -0.0072 -0.0003 0.0002 -0.0011 -0.0001 -0.0000 -0.9743 -0.0690 0.0034 -0.0013 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0127 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0981 0.0059 0.0550 0.0046 4. (1.99972) 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 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 ( 1)Cl 4 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 6. (1.99993) CR ( 2)Cl 4 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 7. (2.00000) CR ( 3)Cl 4 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 8. (1.99999) CR ( 4)Cl 4 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 5)Cl 4 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 10. (1.99644) LP ( 1) O 1 s( 28.57%)p 2.49( 71.22%)d 0.01( 0.21%) -0.0000 0.5345 -0.0022 0.0014 0.0004 -0.8241 -0.0201 0.0016 -0.0026 0.1803 0.0033 -0.0035 -0.0006 0.0000 -0.0000 -0.0000 -0.0000 0.0177 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0367 0.0011 0.0214 -0.0007 11. (1.99958) LP ( 1)Cl 4 s( 87.84%)p 0.14( 12.15%)d 0.00( 0.01%) -0.0000 0.0000 0.9372 0.0029 -0.0007 -0.0002 -0.0000 -0.0000 0.3028 -0.0037 0.0002 -0.0003 -0.0001 0.0000 -0.1725 -0.0095 -0.0009 0.0018 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0012 0.0003 -0.0007 12. (1.99676) LP ( 2)Cl 4 s( 8.96%)p10.16( 91.01%)d 0.00( 0.04%) 0.0000 0.0000 0.2992 -0.0028 0.0019 0.0005 0.0000 0.0000 -0.9527 0.0092 -0.0006 -0.0002 -0.0000 -0.0000 -0.0475 -0.0014 0.0016 0.0010 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0187 0.0035 -0.0000 -0.0000 -0.0000 -0.0000 -0.0032 0.0006 0.0033 -0.0014 13. (1.99121) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 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 0.9996 -0.0101 0.0004 -0.0000 0.0000 0.0000 0.0000 0.0039 -0.0014 0.0248 -0.0037 0.0000 0.0000 0.0000 0.0000 14. (0.00225) RY*( 1) O 1 s( 0.00%)p 1.00( 42.46%)d 1.36( 57.54%) -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 -0.0247 -0.2608 -0.5962 0.0223 0.0000 0.0000 0.0318 0.0418 0.7565 0.0194 0.0000 0.0000 0.0000 -0.0000 15. (0.00127) RY*( 2) O 1 s( 9.48%)p 1.50( 14.24%)d 8.04( 76.28%) 0.0000 0.0181 0.1590 0.2631 -0.0060 -0.0043 -0.0843 0.2648 -0.0103 0.0158 -0.2238 0.1192 0.0221 -0.0000 0.0000 0.0000 0.0000 -0.8672 -0.0202 -0.0000 -0.0000 -0.0000 -0.0000 0.0807 -0.0201 0.0575 -0.0051 16. (0.00032) RY*( 3) O 1 s( 1.73%)p19.76( 34.11%)d37.15( 64.16%) -0.0000 0.0096 -0.0150 0.1294 0.0145 -0.0277 0.0203 -0.1717 -0.0193 -0.0649 -0.3690 0.4065 0.0669 0.0000 -0.0000 -0.0000 -0.0000 0.2210 -0.0040 0.0000 0.0000 0.0000 0.0000 0.6781 0.0178 0.3635 0.0197 17. (0.00004) RY*( 4) O 1 s( 11.94%)p 6.54( 78.05%)d 0.84( 10.01%) 18. (0.00003) RY*( 5) O 1 s( 2.66%)p12.40( 32.97%)d24.20( 64.37%) 19. (0.00000) RY*( 6) O 1 s( 0.21%)p99.99( 87.72%)d57.36( 12.07%) 20. (0.00000) RY*( 7) O 1 s( 20.24%)p 2.25( 45.56%)d 1.69( 34.19%) 21. (0.00000) RY*( 8) O 1 s( 81.30%)p 0.16( 13.22%)d 0.07( 5.48%) 22. (0.00000) RY*( 9) O 1 s( 0.07%)p99.99( 99.52%)d 6.07( 0.41%) 23. (0.00000) RY*(10) O 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(11) O 1 s( 0.00%)p 1.00( 57.47%)d 0.74( 42.53%) 25. (0.00000) RY*(12) O 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 26. (0.00000) RY*(13) O 1 s( 58.21%)p 0.59( 34.10%)d 0.13( 7.69%) 27. (0.00000) RY*(14) O 1 s( 0.01%)p 9.50( 0.12%)d99.99( 99.87%) 28. (0.00000) RY*(15) O 1 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 29. (0.00000) RY*(16) O 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 30. (0.00000) RY*(17) O 1 s( 99.96%)p 0.00( 0.02%)d 0.00( 0.02%) 31. (0.00000) RY*(18) O 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 32. (0.00000) RY*(19) O 1 s( 0.13%)p99.99( 99.01%)d 6.83( 0.87%) 33. (0.00000) RY*(20) O 1 s( 0.19%)p 5.46( 1.05%)d99.99( 98.75%) 34. (0.00000) RY*(21) O 1 s( 13.90%)p 4.37( 60.72%)d 1.83( 25.38%) 35. (0.00000) RY*(22) O 1 s( 0.05%)p 5.10( 0.24%)d99.99( 99.71%) 36. (0.00100) RY*( 1) H 2 s( 94.95%)p 0.05( 5.05%) 0.0012 0.9741 -0.0246 0.0996 0.0946 -0.1779 37. (0.00049) RY*( 2) H 2 s( 12.35%)p 7.10( 87.65%) 0.0017 -0.0358 0.3496 0.7020 -0.5960 -0.1685 38. (0.00032) RY*( 3) H 2 s( 40.76%)p 1.45( 59.24%) -0.0052 0.1649 0.6168 -0.5894 -0.4175 0.2658 39. (0.00004) RY*( 4) H 2 s( 48.81%)p 1.05( 51.19%) 40. (0.00000) RY*( 5) H 2 s( 3.18%)p30.42( 96.82%) 41. (0.00100) RY*( 1) H 3 s( 94.95%)p 0.05( 5.05%) 0.0012 0.9741 -0.0246 0.0996 0.0946 0.1779 42. (0.00049) RY*( 2) H 3 s( 12.35%)p 7.10( 87.65%) 0.0017 -0.0358 0.3496 0.7020 -0.5960 0.1685 43. (0.00032) RY*( 3) H 3 s( 40.76%)p 1.45( 59.24%) -0.0052 0.1649 0.6168 -0.5894 -0.4175 -0.2658 44. (0.00004) RY*( 4) H 3 s( 48.81%)p 1.05( 51.19%) 45. (0.00000) RY*( 5) H 3 s( 3.18%)p30.42( 96.82%) 46. (0.00258) RY*( 1)Cl 4 s( 0.12%)p81.35( 9.68%)d99.99( 90.20%) 0.0000 0.0000 -0.0004 0.0143 0.0290 -0.0122 -0.0006 0.0000 -0.0169 0.2211 0.1801 0.0024 -0.0048 0.0000 0.0079 -0.1148 0.0057 0.0436 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9437 -0.0094 0.0000 0.0000 0.0000 0.0000 0.0875 0.0381 0.0393 0.0259 47. (0.00097) RY*( 2)Cl 4 s( 0.00%)p 1.00( 9.49%)d 9.54( 90.51%) 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 -0.0217 0.2218 0.2126 0.0042 -0.0037 0.0000 0.0000 0.1112 -0.0460 0.9434 0.0242 0.0000 0.0000 0.0000 0.0000 48. (0.00028) RY*( 3)Cl 4 s( 23.43%)p 0.69( 16.06%)d 2.58( 60.51%) -0.0000 0.0000 -0.0114 0.3727 0.3084 -0.0150 -0.0002 0.0000 -0.0060 -0.2518 -0.0901 0.0041 0.0114 0.0000 -0.0582 -0.0180 -0.2865 0.0007 -0.0555 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1092 -0.1417 -0.0000 -0.0000 -0.0000 -0.0000 -0.5722 0.3048 -0.3414 0.1905 49. (0.00000) RY*( 4)Cl 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 50. (0.00000) RY*( 5)Cl 4 s( 3.26%)p25.21( 82.29%)d 4.42( 14.44%) 51. (0.00000) RY*( 6)Cl 4 s( 0.16%)p99.99( 99.41%)d 2.63( 0.43%) 52. (0.00000) RY*( 7)Cl 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 53. (0.00000) RY*( 8)Cl 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 54. (0.00001) RY*( 9)Cl 4 s( 0.53%)p99.99( 98.57%)d 1.69( 0.90%) 55. (0.00000) RY*(10)Cl 4 s( 3.44%)p26.12( 89.86%)d 1.95( 6.70%) 56. (0.00000) RY*(11)Cl 4 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 57. (0.00000) RY*(12)Cl 4 s( 0.07%)p99.99( 99.74%)d 2.58( 0.19%) 58. (0.00000) RY*(13)Cl 4 s( 0.00%)p 1.00( 94.78%)d 0.06( 5.22%) 59. (0.00000) RY*(14)Cl 4 s( 0.00%)p 1.00( 95.65%)d 0.05( 4.35%) 60. (0.00000) RY*(15)Cl 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 61. (0.00000) RY*(16)Cl 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 62. (0.00000) RY*(17)Cl 4 s( 73.93%)p 0.01( 0.72%)d 0.34( 25.34%) 63. (0.00000) RY*(18)Cl 4 s( 0.74%)p 0.66( 0.49%)d99.99( 98.77%) 64. (0.00000) RY*(19)Cl 4 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 65. (0.00000) RY*(20)Cl 4 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 66. (0.00000) RY*(21)Cl 4 s( 87.60%)p 0.00( 0.08%)d 0.14( 12.32%) 67. (0.00000) RY*(22)Cl 4 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 68. (0.00000) RY*(23)Cl 4 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 69. (0.00000) RY*(24)Cl 4 s( 2.93%)p 0.64( 1.87%)d32.45( 95.19%) 70. (0.00000) RY*(25)Cl 4 s( 2.94%)p 0.81( 2.38%)d32.25( 94.68%) 71. (0.00000) RY*(26)Cl 4 s( 0.75%)p 0.63( 0.47%)d99.99( 98.77%) 72. (0.00496) BD*( 1) O 1 - H 2 ( 20.62%) 0.4541* O 1 s( 27.17%)p 2.67( 72.52%)d 0.01( 0.31%) 0.0000 -0.5211 -0.0109 0.0011 0.0002 -0.3961 -0.0047 -0.0007 0.0028 -0.2653 0.0057 0.0011 0.0009 -0.7055 0.0051 0.0097 0.0006 -0.0192 -0.0002 -0.0449 -0.0025 -0.0116 -0.0021 -0.0155 -0.0006 -0.0196 0.0001 ( 79.38%) -0.8909* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0027 -0.0007 0.0127 0.0062 0.0185 73. (0.00496) BD*( 1) O 1 - H 3 ( 20.62%) 0.4541* O 1 s( 27.17%)p 2.67( 72.52%)d 0.01( 0.31%) 0.0000 -0.5211 -0.0109 0.0011 0.0002 -0.3961 -0.0047 -0.0007 0.0028 -0.2653 0.0057 0.0011 0.0009 0.7055 -0.0051 -0.0097 -0.0006 -0.0192 -0.0002 0.0449 0.0025 0.0116 0.0021 -0.0155 -0.0006 -0.0196 0.0001 ( 79.38%) -0.8909* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0027 -0.0007 0.0127 0.0062 -0.0185 74. (0.00188) BD*( 1) O 1 -Cl 4 ( 27.11%) 0.5207* O 1 s( 17.01%)p 4.86( 82.65%)d 0.02( 0.33%) -0.0000 0.4117 -0.0253 0.0004 -0.0002 0.0699 0.0104 0.0108 -0.0012 -0.9059 0.0200 -0.0176 -0.0013 0.0000 -0.0000 -0.0000 -0.0000 -0.0240 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0481 0.0055 -0.0198 0.0007 ( 72.89%) -0.8537*Cl 4 s( 3.31%)p28.81( 95.40%)d 0.39( 1.29%) 0.0000 -0.0000 0.1777 -0.0392 0.0004 -0.0003 -0.0000 -0.0000 0.0072 0.0003 -0.0002 0.0011 0.0001 0.0000 0.9743 0.0690 -0.0034 0.0013 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0127 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0981 -0.0059 -0.0550 -0.0046 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - H 2 34.8 35.2 34.5 32.9 1.4 -- -- -- 2. BD ( 1) O 1 - H 3 145.2 35.2 145.5 32.9 1.4 -- -- -- 3. BD ( 1) O 1 -Cl 4 90.0 270.0 90.0 275.7 5.7 -- -- -- 10. LP ( 1) O 1 -- -- 90.0 168.0 -- -- -- -- 12. LP ( 2)Cl 4 -- -- 90.0 182.8 -- -- -- -- 13. LP ( 3)Cl 4 -- -- 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 1. BD ( 1) O 1 - H 2 / 43. RY*( 3) H 3 0.69 2.79 0.039 1. BD ( 1) O 1 - H 2 / 74. BD*( 1) O 1 -Cl 4 1.17 0.78 0.027 2. BD ( 1) O 1 - H 3 / 38. RY*( 3) H 2 0.69 2.79 0.039 2. BD ( 1) O 1 - H 3 / 74. BD*( 1) O 1 -Cl 4 1.17 0.78 0.027 3. BD ( 1) O 1 -Cl 4 / 36. RY*( 1) H 2 0.74 2.07 0.035 3. BD ( 1) O 1 -Cl 4 / 41. RY*( 1) H 3 0.74 2.07 0.035 4. CR ( 1) O 1 / 74. BD*( 1) O 1 -Cl 4 1.46 19.04 0.149 10. LP ( 1) O 1 / 36. RY*( 1) H 2 0.72 1.93 0.033 10. LP ( 1) O 1 / 37. RY*( 2) H 2 0.68 2.36 0.036 10. LP ( 1) O 1 / 41. RY*( 1) H 3 0.72 1.93 0.033 10. LP ( 1) O 1 / 42. RY*( 2) H 3 0.68 2.36 0.036 10. LP ( 1) O 1 / 46. RY*( 1)Cl 4 1.57 1.27 0.040 12. LP ( 2)Cl 4 / 15. RY*( 2) O 1 0.98 1.48 0.034 13. LP ( 3)Cl 4 / 14. RY*( 1) O 1 1.30 1.43 0.039 13. LP ( 3)Cl 4 / 72. BD*( 1) O 1 - H 2 1.02 0.65 0.023 13. LP ( 3)Cl 4 / 73. BD*( 1) O 1 - H 3 1.02 0.65 0.023 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2OCl) 1. BD ( 1) O 1 - H 2 1.99790 -1.14317 74(g),43(v) 2. BD ( 1) O 1 - H 3 1.99790 -1.14317 74(g),38(v) 3. BD ( 1) O 1 -Cl 4 1.99735 -1.02079 36(v),41(v) 4. CR ( 1) O 1 1.99972 -19.39992 74(g) 5. CR ( 1)Cl 4 2.00000 -100.97291 6. CR ( 2)Cl 4 1.99993 -10.60294 7. CR ( 3)Cl 4 2.00000 -7.54669 8. CR ( 4)Cl 4 1.99999 -7.56798 9. CR ( 5)Cl 4 1.99999 -7.54713 10. LP ( 1) O 1 1.99644 -0.88812 46(v),36(v),41(v),37(v) 42(v) 11. LP ( 1)Cl 4 1.99958 -1.10795 12. LP ( 2)Cl 4 1.99676 -0.65467 15(v) 13. LP ( 3)Cl 4 1.99121 -0.60845 14(v),72(v),73(v) 14. RY*( 1) O 1 0.00225 0.82302 15. RY*( 2) O 1 0.00127 0.82948 16. RY*( 3) O 1 0.00032 0.97420 17. RY*( 4) O 1 0.00004 0.65654 18. RY*( 5) O 1 0.00003 1.49646 19. RY*( 6) O 1 0.00000 4.20987 20. RY*( 7) O 1 0.00000 0.97005 21. RY*( 8) O 1 0.00000 0.63319 22. RY*( 9) O 1 0.00000 4.59861 23. RY*( 10) O 1 0.00000 0.19210 24. RY*( 11) O 1 0.00000 0.96220 25. RY*( 12) O 1 0.00000 5.03841 26. RY*( 13) O 1 0.00000 0.80391 27. RY*( 14) O 1 0.00000 6.32505 28. RY*( 15) O 1 0.00000 1.46021 29. RY*( 16) O 1 0.00000 6.50065 30. RY*( 17) O 1 0.00000 49.03903 31. RY*( 18) O 1 0.00000 6.40714 32. RY*( 19) O 1 0.00000 0.02680 33. RY*( 20) O 1 0.00000 6.35175 34. RY*( 21) O 1 0.00000 0.92526 35. RY*( 22) O 1 0.00000 6.42641 36. RY*( 1) H 2 0.00100 1.04515 37. RY*( 2) H 2 0.00049 1.47571 38. RY*( 3) H 2 0.00032 1.65165 39. RY*( 4) H 2 0.00004 1.20438 40. RY*( 5) H 2 0.00000 2.46479 41. RY*( 1) H 3 0.00100 1.04515 42. RY*( 2) H 3 0.00049 1.47571 43. RY*( 3) H 3 0.00032 1.65165 44. RY*( 4) H 3 0.00004 1.20438 45. RY*( 5) H 3 0.00000 2.46479 46. RY*( 1)Cl 4 0.00258 0.38218 47. RY*( 2)Cl 4 0.00097 0.39435 48. RY*( 3)Cl 4 0.00028 1.18751 49. RY*( 4)Cl 4 0.00000 208.01486 50. RY*( 5)Cl 4 0.00000 0.48395 51. RY*( 6)Cl 4 0.00000 0.38429 52. RY*( 7)Cl 4 0.00000 4.88760 53. RY*( 8)Cl 4 0.00000 22.06111 54. RY*( 9)Cl 4 0.00001 0.28726 55. RY*( 10)Cl 4 0.00000 0.65754 56. RY*( 11)Cl 4 0.00000 5.78379 57. RY*( 12)Cl 4 0.00000 21.83999 58. RY*( 13)Cl 4 0.00000 0.30348 59. RY*( 14)Cl 4 0.00000 0.44289 60. RY*( 15)Cl 4 0.00000 4.92276 61. RY*( 16)Cl 4 0.00000 22.05092 62. RY*( 17)Cl 4 0.00000 0.51756 63. RY*( 18)Cl 4 0.00000 2.09752 64. RY*( 19)Cl 4 0.00000 0.25795 65. RY*( 20)Cl 4 0.00000 2.00097 66. RY*( 21)Cl 4 0.00000 0.34855 67. RY*( 22)Cl 4 0.00000 2.13401 68. RY*( 23)Cl 4 0.00000 16.01900 69. RY*( 24)Cl 4 0.00000 2.03715 70. RY*( 25)Cl 4 0.00000 0.30526 71. RY*( 26)Cl 4 0.00000 1.99253 72. BD*( 1) O 1 - H 2 0.00496 0.03957 73. BD*( 1) O 1 - H 3 0.00496 0.03957 74. BD*( 1) O 1 -Cl 4 0.00188 -0.35883 ------------------------------- Total Lewis 25.97677 ( 99.9106%) Valence non-Lewis 0.01180 ( 0.0454%) Rydberg non-Lewis 0.01143 ( 0.0440%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-311+G(2d,p)\Cl1H2O1(1+)\BESSELMAN\28- Dec-2021\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom= Connectivity\\H2OCl(+1) UW-Bootcamp protonated hypochlorous acid\\1,1\ O\H,1,0.985907113\H,1,0.985907113,2,110.3519828\Cl,1,1.76857,2,109.224 9267,3,120.0860955,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-536.2650 509\RMSD=7.439e-09\Dipole=1.113671,0.7180224,0.7747138\Quadrupole=0.62 62544,-0.3491178,-0.2771367,3.6488895,1.2176953,2.5383125\PG=CS [SG(Cl 1O1),X(H2)]\\@ The archive entry for this job was punched. When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 0 minutes 31.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 28 14:52:02 2021.