Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273744/Gau-572654.inp" -scrdir="/scratch/webmo-1704971/273744/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 572655. 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). 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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 7-Sep-2025 ****************************************** ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=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) --------- 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 1.76853 A1 110.36216 A2 109.18243 D1 120.01323 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 0.985912 3 1 0 0.924304 0.000000 -0.343051 4 17 0 -0.835503 -1.446363 -0.581099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.985912 0.000000 3 H 0.985912 1.618790 0.000000 4 Cl 1.768533 2.290318 2.290318 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 -0.034103 1.089525 0.000000 2 1 0 0.426288 1.413473 0.809395 3 1 0 0.426288 1.413473 -0.809395 4 17 0 -0.034103 -0.679008 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 300.3539244 12.8528204 12.5470069 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 57.4640772450 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=5820653. 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) = -536.265050873 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 -- -101.88946 -19.57576 -9.79692 -7.57024 -7.54794 Alpha occ. eigenvalues -- -7.54750 -1.44688 -1.11109 -0.93986 -0.83896 Alpha occ. eigenvalues -- -0.75933 -0.60582 -0.59138 Alpha virt. eigenvalues -- -0.40983 -0.24638 -0.18451 -0.12619 -0.09829 Alpha virt. eigenvalues -- -0.07566 -0.06958 -0.04801 -0.03837 -0.03565 Alpha virt. eigenvalues -- 0.05366 0.12757 0.16645 0.19000 0.20155 Alpha virt. eigenvalues -- 0.20662 0.22455 0.24392 0.25090 0.27278 Alpha virt. eigenvalues -- 0.35307 0.61412 0.66830 0.67707 0.75211 Alpha virt. eigenvalues -- 0.85186 0.96815 1.07188 1.28290 1.29154 Alpha virt. eigenvalues -- 1.36427 1.53000 1.66007 1.68080 1.90237 Alpha virt. eigenvalues -- 2.00301 2.01167 2.04637 2.05224 2.12517 Alpha virt. eigenvalues -- 2.15533 2.16535 2.21003 2.25270 2.41560 Alpha virt. eigenvalues -- 2.57997 2.58867 4.56110 4.90531 5.37481 Alpha virt. eigenvalues -- 6.43317 6.48191 6.50411 6.70032 6.70143 Alpha virt. eigenvalues -- 9.33771 25.48597 25.52456 26.22113 49.46350 Alpha virt. eigenvalues -- 215.29085 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.88946 -19.57576 -9.79692 -7.57024 -7.54794 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 -0.00710 0.00087 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 0.01608 -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 0.00047 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 0.00035 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 -0.00066 -0.00006 0.00004 30 3S -0.00021 -0.00106 -0.00420 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 -0.00066 -0.00006 -0.00004 36 3S -0.00021 -0.00106 -0.00420 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 -0.02301 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 0.00068 -0.00002 0.00000 49 7PZ 0.00000 0.00000 0.00000 0.00000 0.00017 50 8PX 0.00001 0.00001 0.00023 0.01226 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 -0.00415 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 0.00082 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 -1.44688 -1.11109 -0.93986 -0.83896 1 1 O 1S 0.00000 -0.11656 0.02635 0.00000 0.02066 2 2S 0.00000 -0.18674 0.04281 0.00000 0.03363 3 2PX 0.00001 0.03703 -0.03037 0.00000 0.12937 4 2PY 0.00000 -0.00271 -0.09165 0.00000 0.19054 5 2PZ 0.00000 0.00000 0.00000 0.25510 0.00000 6 3S -0.00000 0.54700 -0.13547 0.00000 -0.10068 7 3PX 0.00001 0.05772 -0.04535 0.00000 0.18699 8 3PY -0.00000 -0.01020 -0.13807 0.00000 0.28539 9 3PZ 0.00000 0.00000 0.00000 0.36993 0.00000 10 4S -0.00004 0.37811 -0.08765 0.00000 -0.17388 11 4PX 0.00007 0.01916 -0.02539 0.00000 0.14225 12 4PY 0.00002 -0.02824 -0.08578 0.00000 0.23588 13 4PZ 0.00000 0.00000 0.00000 0.24239 0.00000 14 5S 0.00023 -0.09389 -0.09690 0.00000 0.06288 15 5PX 0.00006 -0.00564 -0.01327 0.00000 0.01458 16 5PY 0.00002 0.02777 0.02780 0.00000 -0.01050 17 5PZ 0.00000 0.00000 0.00000 -0.01360 0.00000 18 6D 0 0.00000 0.00271 -0.00243 0.00000 0.00156 19 6D+1 0.00000 0.00000 0.00000 0.00856 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00388 0.00000 21 6D+2 0.00000 0.00001 -0.00238 0.00000 0.00270 22 6D-2 -0.00001 0.00180 -0.00178 0.00000 0.00304 23 7D 0 -0.00001 -0.00454 -0.00798 0.00000 0.00305 24 7D+1 0.00000 0.00000 0.00000 0.02049 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.00596 0.00000 26 7D+2 0.00000 -0.01067 -0.01351 0.00000 0.02255 27 7D-2 -0.00002 0.00034 -0.00722 0.00000 0.00883 28 2 H 1S -0.00001 0.08122 -0.04577 0.14305 0.07015 29 2S 0.00001 0.06682 -0.04103 0.15621 0.08447 30 3S -0.00012 0.00651 0.02344 0.03007 0.00031 31 4PX -0.00001 -0.01039 0.00491 -0.01918 -0.00035 32 4PY -0.00001 -0.00905 -0.00137 -0.01322 0.00644 33 4PZ 0.00000 -0.02322 0.01118 -0.01914 -0.01704 34 3 H 1S -0.00001 0.08122 -0.04577 -0.14305 0.07015 35 2S 0.00001 0.06682 -0.04103 -0.15621 0.08447 36 3S -0.00012 0.00651 0.02344 -0.03007 0.00031 37 4PX -0.00001 -0.01039 0.00491 0.01918 -0.00035 38 4PY -0.00001 -0.00905 -0.00137 0.01322 0.00644 39 4PZ -0.00000 0.02322 -0.01118 -0.01914 0.01704 40 4 Cl 1S 0.00002 0.00767 0.03575 0.00000 0.01460 41 2S 0.00006 0.02185 0.10237 0.00000 0.04200 42 3S -0.00009 -0.04348 -0.20779 0.00000 -0.08689 43 4S -0.00013 -0.08173 -0.38757 0.00000 -0.15935 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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 0.05113 58 10PZ 0.00000 0.00000 0.16366 59 11PX 0.25613 0.00000 0.00000 0.73475 60 11PY 0.00000 0.06618 0.00000 0.00000 0.17408 61 11PZ 0.00000 0.00000 0.25259 0.00000 0.00000 62 12PX 0.05041 0.00000 0.00000 0.25416 0.00000 63 12PY 0.00000 0.00601 0.00000 0.00000 0.02771 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 0.72419 62 12PX 0.00000 0.22184 63 12PY -0.00000 0.00000 0.01316 64 12PZ 0.25225 0.00000 -0.00000 0.22017 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 0.00175 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 0.39079 4 2PY 0.27765 5 2PZ 0.30526 6 3S 1.01217 7 3PX 0.79059 8 3PY 0.60879 9 3PZ 0.65789 10 4S 0.75916 11 4PX 0.56786 12 4PY 0.45720 13 4PZ 0.40711 14 5S -0.16011 15 5PX 0.03641 16 5PY -0.03494 17 5PZ -0.02314 18 6D 0 0.00024 19 6D+1 0.00094 20 6D-1 0.00035 21 6D+2 0.00028 22 6D-2 0.00027 23 7D 0 0.00221 24 7D+1 0.00677 25 7D-1 0.00575 26 7D+2 0.00743 27 7D-2 0.00725 28 2 H 1S 0.24187 29 2S 0.28841 30 3S 0.02049 31 4PX 0.01751 32 4PY 0.01210 33 4PZ 0.02849 34 3 H 1S 0.24187 35 2S 0.28841 36 3S 0.02049 37 4PX 0.01751 38 4PY 0.01210 39 4PZ 0.02849 40 4 Cl 1S 0.77752 41 2S 1.18733 42 3S 0.89622 43 4S 1.08771 44 5S 1.08976 45 6S 1.00035 46 7S 0.03479 47 7PX -0.03598 48 7PY 0.01560 49 7PZ -0.03612 50 8PX 1.53962 51 8PY 1.56378 52 8PZ 1.53998 53 9PX 0.43591 54 9PY 0.39113 55 9PZ 0.43527 56 10PX 0.43866 57 10PY 0.17662 58 10PZ 0.43481 59 11PX 1.15077 60 11PY 0.39087 61 11PZ 1.14263 62 12PX 0.46181 63 12PY 0.05870 64 12PZ 0.47001 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 7.386621 0.327575 0.327575 0.035532 2 H 0.327575 0.301656 -0.018803 -0.001556 3 H 0.327575 -0.018803 0.301656 -0.001556 4 Cl 0.035532 -0.001556 -0.001556 16.672532 Mulliken charges: 1 1 O -0.077303 2 H 0.391128 3 H 0.391128 4 Cl 0.295047 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.704953 4 Cl 0.295047 Electronic spatial extent (au): = 110.2834 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7663 Y= 3.4777 Z= -0.0000 Tot= 3.9006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0300 YY= -6.5956 ZZ= -14.0772 XY= 3.1588 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4624 YY= 5.9720 ZZ= -1.5096 XY= 3.1588 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0731 YYY= 9.8778 ZZZ= -0.0000 XYY= 4.4554 XXY= 2.7011 XXZ= 0.0000 XZZ= 1.7808 YZZ= 6.7758 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.7403 YYYY= -62.1061 ZZZZ= -15.9526 XXXY= -0.6350 XXXZ= 0.0000 YYYX= 5.5511 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -16.3785 XXZZ= -5.3507 YYZZ= -10.7378 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.8512 N-N= 5.746407724501D+01 E-N=-1.380579077440D+03 KE= 5.349427415319D+02 Symmetry A' KE= 4.847586277636D+02 Symmetry A" KE= 5.018411376830D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.889456 137.006915 2 O -19.575757 29.131646 3 O -9.796916 21.507683 4 O -7.570240 20.528162 5 O -7.547943 20.563839 6 O -7.547497 20.564709 7 O -1.446882 2.732496 8 O -1.111094 3.237571 9 O -0.939863 1.965552 10 O -0.838960 2.571044 11 O -0.759331 2.428009 12 O -0.605822 2.562666 13 O -0.591381 2.671080 14 V -0.409833 3.141793 15 V -0.246376 1.189171 16 V -0.184515 1.106818 17 V -0.126194 0.584448 18 V -0.098287 0.458220 19 V -0.075658 0.508676 20 V -0.069582 0.445375 21 V -0.048014 0.566111 22 V -0.038367 0.583581 23 V -0.035648 0.519881 24 V 0.053658 0.718187 25 V 0.127570 1.348561 26 V 0.166446 1.543320 27 V 0.189999 1.558559 28 V 0.201553 1.623345 29 V 0.206624 1.510253 30 V 0.224551 1.810679 31 V 0.243916 1.536163 32 V 0.250898 1.523997 33 V 0.272779 1.530363 34 V 0.353074 2.169678 35 V 0.614117 2.266782 36 V 0.668301 2.133951 37 V 0.677065 2.600814 38 V 0.752112 3.765580 39 V 0.851861 2.169910 40 V 0.968153 2.416038 41 V 1.071879 3.115428 42 V 1.282900 3.393276 43 V 1.291535 2.446247 44 V 1.364266 2.764695 45 V 1.530000 4.289615 46 V 1.660069 3.458532 47 V 1.680795 3.751001 48 V 1.902367 4.826146 49 V 2.003013 6.977713 50 V 2.011665 7.144842 51 V 2.046368 5.347853 52 V 2.052236 5.710407 53 V 2.125170 5.212623 54 V 2.155331 5.599589 55 V 2.165348 5.412007 56 V 2.210035 4.145499 57 V 2.252700 4.844868 58 V 2.415602 5.831046 59 V 2.579966 5.406588 60 V 2.588667 5.117205 61 V 4.561100 11.772551 62 V 4.905309 11.900394 63 V 5.374813 12.170341 64 V 6.433173 10.282002 65 V 6.481912 10.334541 66 V 6.504115 10.340296 67 V 6.700320 10.659833 68 V 6.701432 10.598613 69 V 9.337713 37.081895 70 V 25.485969 43.943407 71 V 25.524556 44.030006 72 V 26.221135 45.707250 73 V 49.463500 123.703632 74 V 215.290850 552.967224 Total kinetic energy from orbitals= 5.349427415319D+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) Storage needed: 16934 in NPA, 22177 in NBO ( 104857488 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 -19.39977 2 O 1 S Val( 2S) 1.71192 -1.35855 3 O 1 S Ryd( 3S) 0.00132 0.49486 4 O 1 S Ryd( 4S) 0.00010 1.33344 5 O 1 S Ryd( 5S) 0.00000 49.06083 6 O 1 px Val( 2p) 1.86679 -0.72548 7 O 1 px Ryd( 3p) 0.00106 -0.00082 8 O 1 px Ryd( 4p) 0.00028 0.67201 9 O 1 px Ryd( 5p) 0.00004 4.66007 10 O 1 py Val( 2p) 1.45248 -0.72822 11 O 1 py Ryd( 3p) 0.00081 0.06207 12 O 1 py Ryd( 4p) 0.00058 0.74087 13 O 1 py Ryd( 5p) 0.00001 4.61572 14 O 1 pz Val( 2p) 1.57230 -0.72602 15 O 1 pz Ryd( 3p) 0.00023 0.12337 16 O 1 pz Ryd( 4p) 0.00106 0.64658 17 O 1 pz Ryd( 5p) 0.00000 5.03374 18 O 1 dxy Ryd( 3d) 0.00351 1.06336 19 O 1 dxy Ryd( 4d) 0.00001 6.35469 20 O 1 dxz Ryd( 3d) 0.00636 1.47128 21 O 1 dxz Ryd( 4d) 0.00002 6.50504 22 O 1 dyz Ryd( 3d) 0.00167 1.19526 23 O 1 dyz Ryd( 4d) 0.00001 6.41049 24 O 1 dx2y2 Ryd( 3d) 0.00688 1.10688 25 O 1 dx2y2 Ryd( 4d) 0.00005 6.43442 26 O 1 dz2 Ryd( 3d) 0.00272 1.22110 27 O 1 dz2 Ryd( 4d) 0.00000 6.44417 28 H 2 S Val( 1S) 0.41575 -0.20784 29 H 2 S Ryd( 3S) 0.00096 1.05434 30 H 2 S Ryd( 2S) 0.00020 1.04041 31 H 2 px Ryd( 2p) 0.00044 1.77135 32 H 2 py Ryd( 2p) 0.00026 1.72246 33 H 2 pz Ryd( 2p) 0.00022 2.25775 34 H 3 S Val( 1S) 0.41575 -0.20784 35 H 3 S Ryd( 3S) 0.00096 1.05434 36 H 3 S Ryd( 2S) 0.00020 1.04041 37 H 3 px Ryd( 2p) 0.00044 1.77135 38 H 3 py Ryd( 2p) 0.00026 1.72246 39 H 3 pz Ryd( 2p) 0.00022 2.25775 40 Cl 4 S Cor( 1S) 2.00000 -100.97272 41 Cl 4 S Cor( 2S) 1.99993 -10.60314 42 Cl 4 S Val( 3S) 1.95246 -1.16862 43 Cl 4 S Ryd( 5S) 0.00088 0.80392 44 Cl 4 S Ryd( 4S) 0.00004 0.37567 45 Cl 4 S Ryd( 6S) 0.00000 16.06875 46 Cl 4 S Ryd( 7S) 0.00000 208.01707 47 Cl 4 px Cor( 2p) 2.00000 -7.54668 48 Cl 4 px Val( 3p) 1.99585 -0.60516 49 Cl 4 px Ryd( 4p) 0.00034 0.26205 50 Cl 4 px Ryd( 5p) 0.00009 0.44651 51 Cl 4 px Ryd( 6p) 0.00000 4.88655 52 Cl 4 px Ryd( 7p) 0.00000 22.05517 53 Cl 4 py Cor( 2p) 1.99999 -7.56797 54 Cl 4 py Val( 3p) 0.57922 -0.54369 55 Cl 4 py Ryd( 4p) 0.00283 0.33760 56 Cl 4 py Ryd( 5p) 0.00004 0.50041 57 Cl 4 py Ryd( 6p) 0.00002 5.78471 58 Cl 4 py Ryd( 7p) 0.00000 21.79806 59 Cl 4 pz Cor( 2p) 1.99999 -7.54712 60 Cl 4 pz Val( 3p) 1.98973 -0.60819 61 Cl 4 pz Ryd( 4p) 0.00025 0.26061 62 Cl 4 pz Ryd( 5p) 0.00004 0.44917 63 Cl 4 pz Ryd( 6p) 0.00000 4.92032 64 Cl 4 pz Ryd( 7p) 0.00000 22.04707 65 Cl 4 dxy Ryd( 3d) 0.00315 0.39986 66 Cl 4 dxy Ryd( 4d) 0.00003 2.12715 67 Cl 4 dxz Ryd( 3d) 0.00004 0.25626 68 Cl 4 dxz Ryd( 4d) 0.00001 2.00089 69 Cl 4 dyz Ryd( 3d) 0.00209 0.43102 70 Cl 4 dyz Ryd( 4d) 0.00003 2.14166 71 Cl 4 dx2y2 Ryd( 3d) 0.00552 0.76103 72 Cl 4 dx2y2 Ryd( 4d) 0.00005 2.19960 73 Cl 4 dz2 Ryd( 3d) 0.00175 0.42570 74 Cl 4 dz2 Ryd( 4d) 0.00003 2.06300 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 -0.62995 1.99972 6.60349 0.02674 8.62995 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 0.46560 9.99992 6.51727 0.01722 16.53440 ======================================================================= * Total * 1.00000 11.99964 13.95227 0.04810 26.00000 Natural Population -------------------------------------------------------- Core 11.99964 ( 99.9970% of 12) Valence 13.95227 ( 99.6590% of 14) Natural Minimal Basis 25.95190 ( 99.8150% of 26) Natural Rydberg Basis 0.04810 ( 0.1850% 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 25.97681 0.02319 6 3 0 4 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99964 ( 99.997% of 12) Valence Lewis 13.97717 ( 99.837% of 14) ================== ============================ Total Lewis 25.97681 ( 99.911% of 26) ----------------------------------------------------- Valence non-Lewis 0.01175 ( 0.045% of 26) Rydberg non-Lewis 0.01143 ( 0.044% of 26) ================== ============================ Total non-Lewis 0.02319 ( 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( 27.16%)p 2.67( 72.53%)d 0.01( 0.32%) -0.0000 0.5210 0.0108 -0.0011 -0.0002 0.3965 0.0047 0.0007 -0.0028 0.2649 -0.0058 -0.0011 -0.0009 0.7055 -0.0052 -0.0096 -0.0006 0.0191 0.0002 0.0449 0.0025 0.0116 0.0021 0.0156 0.0006 0.0195 -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( 27.16%)p 2.67( 72.53%)d 0.01( 0.32%) -0.0000 0.5210 0.0108 -0.0011 -0.0002 0.3965 0.0047 0.0007 -0.0028 0.2649 -0.0058 -0.0011 -0.0009 -0.7055 0.0052 0.0096 0.0006 0.0191 0.0002 -0.0449 -0.0025 -0.0116 -0.0021 0.0156 0.0006 0.0195 -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. (1.99736) BD ( 1) O 1 -Cl 4 ( 72.88%) 0.8537* O 1 s( 16.99%)p 4.87( 82.68%)d 0.02( 0.33%) 0.0000 -0.4114 0.0253 -0.0004 0.0002 -0.0697 -0.0105 -0.0107 0.0012 0.9061 -0.0199 0.0177 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 ( 27.12%) 0.5208*Cl 4 s( 3.31%)p28.80( 95.40%)d 0.39( 1.29%) -0.0000 0.0000 -0.1777 0.0392 -0.0004 0.0003 0.0000 0.0000 -0.0071 -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( 28.62%)p 2.49( 71.17%)d 0.01( 0.21%) -0.0000 0.5349 -0.0022 0.0014 0.0004 -0.8238 -0.0201 0.0017 -0.0026 0.1806 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( 87.88%)p 0.14( 12.11%)d 0.00( 0.01%) -0.0000 0.0000 0.9374 0.0029 -0.0007 -0.0002 -0.0000 -0.0000 0.3021 -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 0.0068 -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( 8.91%)p10.21( 91.05%)d 0.00( 0.04%) 0.0000 0.0000 0.2986 -0.0028 0.0019 0.0005 0.0000 0.0000 -0.9530 0.0092 -0.0006 -0.0002 -0.0000 -0.0000 -0.0474 -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. (1.99123) 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 0.0249 -0.0037 0.0000 0.0000 0.0000 0.0000 14. (0.00225) RY*( 1) O 1 s( 0.00%)p 1.00( 42.42%)d 1.36( 57.58%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0247 -0.2634 -0.5947 0.0222 0.0000 0.0000 0.0318 0.0418 0.7567 0.0192 0.0000 0.0000 0.0000 -0.0000 15. (0.00127) RY*( 2) O 1 s( 9.50%)p 1.50( 14.24%)d 8.03( 76.27%) 0.0000 0.0180 0.1593 0.2631 -0.0060 -0.0044 -0.0825 0.2654 -0.0103 0.0158 -0.2233 0.1200 0.0221 -0.0000 0.0000 0.0000 0.0000 -0.8672 -0.0201 -0.0000 -0.0000 -0.0000 -0.0000 0.0805 -0.0202 0.0573 -0.0051 16. (0.00032) RY*( 3) O 1 s( 1.73%)p19.75( 34.14%)d37.10( 64.13%) -0.0000 0.0095 -0.0149 0.1295 0.0145 -0.0277 0.0191 -0.1721 -0.0194 -0.0649 -0.3672 0.4084 0.0670 0.0000 -0.0000 -0.0000 -0.0000 0.2206 -0.0040 0.0000 0.0000 0.0000 0.0000 0.6780 0.0178 0.3636 0.0197 17. (0.00004) RY*( 4) O 1 s( 11.93%)p 6.54( 78.04%)d 0.84( 10.03%) 18. (0.00003) RY*( 5) O 1 s( 2.66%)p12.40( 33.01%)d24.16( 64.33%) 19. (0.00000) RY*( 6) O 1 s( 0.21%)p99.99( 87.70%)d57.53( 12.09%) 20. (0.00000) RY*( 7) O 1 s( 20.22%)p 2.26( 45.63%)d 1.69( 34.15%) 21. (0.00000) RY*( 8) O 1 s( 81.23%)p 0.16( 13.24%)d 0.07( 5.53%) 22. (0.00000) RY*( 9) O 1 s( 0.07%)p99.99( 99.51%)d 6.09( 0.42%) 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( 57.51%)d 0.74( 42.49%) 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( 58.18%)p 0.59( 34.10%)d 0.13( 7.72%) 27. (0.00000) RY*(14) O 1 s( 0.01%)p 9.53( 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( 0.08%)d99.99( 99.92%) 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( 0.12%)p99.99( 99.03%)d 6.83( 0.85%) 33. (0.00000) RY*(20) O 1 s( 0.19%)p 5.41( 1.05%)d99.99( 98.75%) 34. (0.00000) RY*(21) O 1 s( 14.02%)p 4.32( 60.58%)d 1.81( 25.40%) 35. (0.00000) RY*(22) O 1 s( 0.05%)p 5.08( 0.24%)d99.99( 99.71%) 36. (0.00100) RY*( 1) H 2 s( 94.96%)p 0.05( 5.04%) 0.0012 0.9742 -0.0245 0.0999 0.0942 -0.1776 37. (0.00049) RY*( 2) H 2 s( 12.46%)p 7.02( 87.54%) 0.0017 -0.0360 0.3512 0.7005 -0.5969 -0.1686 38. (0.00032) RY*( 3) H 2 s( 40.69%)p 1.46( 59.31%) -0.0052 0.1648 0.6162 -0.5910 -0.4160 0.2660 39. (0.00004) RY*( 4) H 2 s( 48.76%)p 1.05( 51.24%) 40. (0.00000) RY*( 5) H 2 s( 3.18%)p30.49( 96.82%) 41. (0.00100) RY*( 1) H 3 s( 94.96%)p 0.05( 5.04%) 0.0012 0.9742 -0.0245 0.0999 0.0942 0.1776 42. (0.00049) RY*( 2) H 3 s( 12.46%)p 7.02( 87.54%) 0.0017 -0.0360 0.3512 0.7005 -0.5969 0.1686 43. (0.00032) RY*( 3) H 3 s( 40.69%)p 1.46( 59.31%) -0.0052 0.1648 0.6162 -0.5910 -0.4160 -0.2660 44. (0.00004) RY*( 4) H 3 s( 48.76%)p 1.05( 51.24%) 45. (0.00000) RY*( 5) H 3 s( 3.18%)p30.49( 96.82%) 46. (0.00258) RY*( 1)Cl 4 s( 0.12%)p81.02( 9.67%)d99.99( 90.21%) -0.0000 0.0000 -0.0004 0.0143 0.0290 -0.0122 -0.0006 -0.0000 -0.0170 0.2209 0.1802 0.0025 -0.0048 0.0000 0.0079 -0.1148 0.0056 0.0437 -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( 9.47%)d 9.56( 90.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0217 0.2215 0.2125 0.0042 -0.0037 0.0000 0.0000 0.1114 -0.0461 0.9435 0.0242 0.0000 0.0000 0.0000 0.0000 48. (0.00028) RY*( 3)Cl 4 s( 23.48%)p 0.68( 16.07%)d 2.57( 60.45%) -0.0000 -0.0000 -0.0114 0.3732 0.3085 -0.0150 -0.0002 -0.0000 -0.0060 -0.2519 -0.0901 0.0040 0.0114 -0.0000 -0.0581 -0.0180 -0.2866 0.0006 -0.0555 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1090 -0.1418 -0.0000 -0.0000 -0.0000 -0.0000 -0.5718 0.3046 -0.3412 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( 3.27%)p25.16( 82.30%)d 4.41( 14.43%) 51. (0.00000) RY*( 6)Cl 4 s( 0.16%)p99.99( 99.40%)d 2.62( 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( 3.45%)p26.04( 89.85%)d 1.94( 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 2.57( 0.19%) 58. (0.00000) RY*(13)Cl 4 s( 0.00%)p 1.00( 94.79%)d 0.05( 5.21%) 59. (0.00000) RY*(14)Cl 4 s( 0.00%)p 1.00( 95.66%)d 0.05( 4.34%) 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( 73.85%)p 0.01( 0.72%)d 0.34( 25.43%) 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( 87.61%)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( 2.94%)p 0.64( 1.87%)d32.40( 95.19%) 70. (0.00000) RY*(25)Cl 4 s( 2.94%)p 0.81( 2.38%)d32.20( 94.68%) 71. (0.00000) RY*(26)Cl 4 s( 0.75%)p 0.63( 0.47%)d99.99( 98.77%) 72. (0.00494) BD*( 1) O 1 - H 2 ( 20.62%) 0.4541* O 1 s( 27.16%)p 2.67( 72.53%)d 0.01( 0.32%) 0.0000 -0.5210 -0.0108 0.0011 0.0002 -0.3965 -0.0047 -0.0007 0.0028 -0.2649 0.0058 0.0011 0.0009 -0.7055 0.0052 0.0096 0.0006 -0.0191 -0.0002 -0.0449 -0.0025 -0.0116 -0.0021 -0.0156 -0.0006 -0.0195 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. (0.00494) BD*( 1) O 1 - H 3 ( 20.62%) 0.4541* O 1 s( 27.16%)p 2.67( 72.53%)d 0.01( 0.32%) 0.0000 -0.5210 -0.0108 0.0011 0.0002 -0.3965 -0.0047 -0.0007 0.0028 -0.2649 0.0058 0.0011 0.0009 0.7055 -0.0052 -0.0096 -0.0006 -0.0191 -0.0002 0.0449 0.0025 0.0116 0.0021 -0.0156 -0.0006 -0.0195 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. (0.00187) BD*( 1) O 1 -Cl 4 ( 27.12%) 0.5208* O 1 s( 16.99%)p 4.87( 82.68%)d 0.02( 0.33%) -0.0000 0.4114 -0.0253 0.0004 -0.0002 0.0697 0.0105 0.0107 -0.0012 -0.9061 0.0199 -0.0177 -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 ( 72.88%) -0.8537*Cl 4 s( 3.31%)p28.80( 95.40%)d 0.39( 1.29%) 0.0000 -0.0000 0.1777 -0.0392 0.0004 -0.0003 -0.0000 -0.0000 0.0071 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 35.1 34.5 32.8 1.4 -- -- -- 2. BD ( 1) O 1 - H 3 145.2 35.1 145.5 32.8 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 2.80 0.039 1. BD ( 1) O 1 - H 2 / 74. BD*( 1) O 1 -Cl 4 1.16 0.78 0.027 2. BD ( 1) O 1 - H 3 / 38. RY*( 3) H 2 0.69 2.80 0.039 2. BD ( 1) O 1 - H 3 / 74. BD*( 1) O 1 -Cl 4 1.16 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 0.73 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 0.73 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 1.01 0.65 0.023 13. LP ( 3)Cl 4 / 73. BD*( 1) O 1 - H 3 1.01 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 1.99736 -1.02070 36(v),41(v) 4. CR ( 1) O 1 1.99972 -19.39992 74(g) 5. CR ( 1)Cl 4 2.00000 -100.97272 6. CR ( 2)Cl 4 1.99993 -10.60309 7. CR ( 3)Cl 4 2.00000 -7.54669 8. CR ( 4)Cl 4 1.99999 -7.56797 9. CR ( 5)Cl 4 1.99999 -7.54712 10. LP ( 1) O 1 1.99644 -0.88843 46(v),36(v),41(v),37(v) 42(v) 11. LP ( 1)Cl 4 1.99958 -1.10820 12. LP ( 2)Cl 4 1.99676 -0.65445 15(v) 13. LP ( 3)Cl 4 1.99123 -0.60846 14(v),72(v),73(v) 14. RY*( 1) O 1 0.00225 0.82293 15. RY*( 2) O 1 0.00127 0.82952 16. RY*( 3) O 1 0.00032 0.97418 17. RY*( 4) O 1 0.00004 0.65688 18. RY*( 5) O 1 0.00003 1.49629 19. RY*( 6) O 1 0.00000 4.20931 20. RY*( 7) O 1 0.00000 0.96937 21. RY*( 8) O 1 0.00000 0.63438 22. RY*( 9) O 1 0.00000 4.59818 23. RY*( 10) O 1 0.00000 0.19214 24. RY*( 11) O 1 0.00000 0.96131 25. RY*( 12) O 1 0.00000 5.03831 26. RY*( 13) O 1 0.00000 0.80262 27. RY*( 14) O 1 0.00000 6.32505 28. RY*( 15) O 1 0.00000 1.46106 29. RY*( 16) O 1 0.00000 6.50099 30. RY*( 17) O 1 0.00000 49.03914 31. RY*( 18) O 1 0.00000 6.40685 32. RY*( 19) O 1 0.00000 0.02698 33. RY*( 20) O 1 0.00000 6.35185 34. RY*( 21) O 1 0.00000 0.92653 35. RY*( 22) O 1 0.00000 6.42630 36. RY*( 1) H 2 0.00100 1.04466 37. RY*( 2) H 2 0.00049 1.47512 38. RY*( 3) H 2 0.00032 1.65197 39. RY*( 4) H 2 0.00004 1.20515 40. RY*( 5) H 2 0.00000 2.46479 41. RY*( 1) H 3 0.00100 1.04466 42. RY*( 2) H 3 0.00049 1.47512 43. RY*( 3) H 3 0.00032 1.65197 44. RY*( 4) H 3 0.00004 1.20515 45. RY*( 5) H 3 0.00000 2.46479 46. RY*( 1)Cl 4 0.00258 0.38227 47. RY*( 2)Cl 4 0.00097 0.39443 48. RY*( 3)Cl 4 0.00028 1.18767 49. RY*( 4)Cl 4 0.00000 208.01423 50. RY*( 5)Cl 4 0.00000 0.48406 51. RY*( 6)Cl 4 0.00000 0.38414 52. RY*( 7)Cl 4 0.00000 4.88762 53. RY*( 8)Cl 4 0.00000 22.06111 54. RY*( 9)Cl 4 0.00001 0.28733 55. RY*( 10)Cl 4 0.00000 0.65752 56. RY*( 11)Cl 4 0.00000 5.78384 57. RY*( 12)Cl 4 0.00000 21.83996 58. RY*( 13)Cl 4 0.00000 0.30346 59. RY*( 14)Cl 4 0.00000 0.44283 60. RY*( 15)Cl 4 0.00000 4.92272 61. RY*( 16)Cl 4 0.00000 22.05096 62. RY*( 17)Cl 4 0.00000 0.51725 63. RY*( 18)Cl 4 0.00000 2.09745 64. RY*( 19)Cl 4 0.00000 0.25793 65. RY*( 20)Cl 4 0.00000 2.00100 66. RY*( 21)Cl 4 0.00000 0.34785 67. RY*( 22)Cl 4 0.00000 2.13397 68. RY*( 23)Cl 4 0.00000 16.02059 69. RY*( 24)Cl 4 0.00000 2.03721 70. RY*( 25)Cl 4 0.00000 0.30529 71. RY*( 26)Cl 4 0.00000 1.99252 72. BD*( 1) O 1 - H 2 0.00494 0.03951 73. BD*( 1) O 1 - H 3 0.00494 0.03951 74. BD*( 1) O 1 -Cl 4 0.00187 -0.35882 ------------------------------- Total Lewis 25.97681 ( 99.9108%) Valence non-Lewis 0.01175 ( 0.0452%) 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-0-0\SP\RB3LYP\6-311+G(2d,p)\Cl1H2O1(1+)\KDEGLOPPER\07 -Sep-2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\H2O Cl(+1)\\1,1\O\H,1,0.985911987\H,1,0.985911987,2,110.36216\Cl,1,1.76853 3,2,109.1824278,3,120.0132252,0\\Version=ES64L-G16RevC.01\State=1-A'\H F=-536.2650509\RMSD=7.433e-09\Dipole=1.1129706,0.719089,0.7740799\Quad rupole=0.6193037,-0.3394481,-0.2798556,3.6484046,1.2113314,2.5374944\P G=CS [SG(Cl1O1),X(H2)]\\@ The archive entry for this job was punched. THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 4.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 7 19:55:47 2025.