Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33166/Gau-1450098.inp" -scrdir="/scratch/webmo-1704971/33166/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1450099. 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 14-Mar-2023 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------------- OCl(-1) hypochlorite -------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Cl O 1 B1 Variables: B1 1.72432 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.724319 --------------------------------------------------------------------- Stoichiometry ClO(1-) Framework group C*V[C*(OCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.551782 2 8 0 0.000000 0.000000 -1.172537 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 15.4874596 15.4874596 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 0.1058190000D+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 **** 2 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 **** There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 101 primitive gaussians, 66 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 41.7371151655 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 9.87D-03 NBF= 30 4 14 14 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 14 14 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=2804290. 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) = -535.440297267 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.33303 -18.85185 -9.24267 -7.00805 -6.99766 Alpha occ. eigenvalues -- -6.99766 -0.69960 -0.49686 -0.15960 -0.12590 Alpha occ. eigenvalues -- -0.12590 0.01119 0.01119 Alpha virt. eigenvalues -- 0.17094 0.19655 0.22358 0.22358 0.26595 Alpha virt. eigenvalues -- 0.35757 0.39298 0.39298 0.49647 0.62962 Alpha virt. eigenvalues -- 0.64618 0.64618 0.68830 0.68830 0.72419 Alpha virt. eigenvalues -- 0.72419 0.87120 1.20887 1.31674 1.32473 Alpha virt. eigenvalues -- 1.32473 1.74374 1.77440 1.77440 1.87480 Alpha virt. eigenvalues -- 1.87480 2.26749 2.48171 2.48171 2.57808 Alpha virt. eigenvalues -- 2.57809 2.68589 2.68589 2.72515 2.95538 Alpha virt. eigenvalues -- 5.24787 5.24787 5.26699 7.00667 7.00667 Alpha virt. eigenvalues -- 7.08038 7.08038 7.36372 9.86572 26.00866 Alpha virt. eigenvalues -- 26.00866 26.66582 50.11524 215.82147 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.33303 -18.85185 -9.24267 -7.00805 -6.99766 1 1 Cl 1S 0.41161 0.00000 -0.12182 -0.00072 0.00000 2 2S 0.65408 -0.00001 -0.32698 -0.00195 0.00000 3 3S 0.01497 0.00007 0.49759 0.00321 0.00000 4 4S -0.00393 -0.00015 0.61100 0.00341 0.00000 5 5S 0.00141 -0.00022 0.05715 0.00012 0.00000 6 6S -0.00092 0.00116 -0.02143 -0.00037 0.00000 7 7S -0.00006 -0.00282 -0.00072 0.00007 0.00000 8 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PY 0.00000 0.00000 0.00000 0.00000 0.00012 10 7PZ -0.00003 0.00177 -0.00039 0.00002 0.00000 11 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 0.00000 0.80500 13 8PZ -0.00008 -0.00004 -0.00457 0.80465 0.00000 14 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 0.00000 -0.27281 16 9PZ -0.00001 -0.00001 0.00151 -0.27257 0.00000 17 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PY 0.00000 0.00000 0.00000 0.00000 0.05186 19 10PZ 0.00009 0.00036 -0.00033 0.05287 0.00000 20 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PY 0.00000 0.00000 0.00000 0.00000 -0.00062 22 11PZ -0.00011 -0.00142 -0.00109 -0.00063 0.00000 23 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 12PY 0.00000 0.00000 0.00000 0.00000 -0.00017 25 12PZ 0.00030 -0.00064 0.00544 0.00009 0.00000 26 13D 0 0.00002 -0.00003 0.00095 -0.00073 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 -0.00073 29 13D+2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 -0.00003 0.00098 -0.00076 -0.00011 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00019 34 14D+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 O 1S 0.00000 0.55136 -0.00001 0.00002 0.00000 37 2S -0.00001 0.46989 -0.00007 0.00005 0.00000 38 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 40 2PZ -0.00000 0.00099 0.00008 -0.00008 0.00000 41 3S 0.00003 0.01292 0.00063 -0.00027 0.00000 42 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 44 3PZ 0.00002 -0.00008 0.00029 -0.00011 0.00000 45 4S -0.00002 -0.00897 -0.00024 0.00034 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 0.00000 0.00005 48 4PZ -0.00001 -0.00180 0.00007 0.00037 0.00000 49 5S 0.00039 0.00617 0.00774 0.00001 0.00000 50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 52 5PZ 0.00025 0.00146 0.00497 -0.00007 0.00000 53 6D 0 0.00002 0.00023 0.00020 -0.00010 0.00000 54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001 56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D 0 -0.00004 -0.00069 -0.00069 0.00026 0.00000 59 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 7D-1 0.00000 0.00000 0.00000 0.00000 0.00002 61 7D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 62 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.99766 -0.69960 -0.49686 -0.15960 -0.12590 1 1 Cl 1S 0.00000 0.02237 0.03127 0.00263 0.00000 2 2S 0.00000 0.06393 0.08966 0.00766 0.00000 3 3S 0.00000 -0.12870 -0.18316 -0.01669 0.00000 4 4S 0.00000 -0.24062 -0.33751 -0.02589 0.00000 5 5S 0.00000 0.36789 0.52582 0.03448 0.00000 6 6S 0.00000 0.29171 0.49353 0.06921 0.00000 7 7S 0.00000 0.03781 0.01355 0.00718 0.00000 8 7PX 0.00012 0.00000 0.00000 0.00000 0.01565 9 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PZ 0.00000 -0.01651 0.00535 0.00664 0.00000 11 8PX 0.80500 0.00000 0.00000 0.00000 -0.19533 12 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PZ 0.00000 0.04454 -0.03761 -0.17440 0.00000 14 9PX -0.27281 0.00000 0.00000 0.00000 0.07360 15 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PZ 0.00000 -0.01582 0.01383 0.06492 0.00000 17 10PX 0.05186 0.00000 0.00000 0.00000 0.22444 18 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 10PZ 0.00000 -0.04834 0.03855 0.20127 0.00000 20 11PX -0.00062 0.00000 0.00000 0.00000 0.47861 21 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 11PZ 0.00000 -0.07973 0.07833 0.41074 0.00000 23 12PX -0.00017 0.00000 0.00000 0.00000 0.29556 24 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 12PZ 0.00000 -0.02014 0.01682 0.23478 0.00000 26 13D 0 0.00000 0.01716 -0.00774 -0.01806 0.00000 27 13D+1 -0.00073 0.00000 0.00000 0.00000 -0.01091 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.02548 -0.00706 -0.02405 0.00000 32 14D+1 0.00019 0.00000 0.00000 0.00000 -0.01984 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 O 1S 0.00000 -0.09448 0.07876 -0.03471 0.00000 37 2S 0.00000 -0.15102 0.12673 -0.05654 0.00000 38 2PX 0.00001 0.00000 0.00000 0.00000 0.13091 39 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PZ 0.00000 0.04262 0.02086 -0.18271 0.00000 41 3S 0.00000 0.43406 -0.37601 0.17670 0.00000 42 3PX 0.00002 0.00000 0.00000 0.00000 0.18822 43 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.07093 0.02782 -0.26842 0.00000 45 4S 0.00000 0.35874 -0.34116 0.17402 0.00000 46 4PX 0.00005 0.00000 0.00000 0.00000 0.16844 47 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PZ 0.00000 0.04769 0.00367 -0.22393 0.00000 49 5S 0.00000 -0.06300 -0.03023 0.15841 0.00000 50 5PX 0.00001 0.00000 0.00000 0.00000 0.02035 51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PZ 0.00000 -0.03416 -0.00120 -0.00466 0.00000 53 6D 0 0.00000 0.00289 0.00078 -0.00397 0.00000 54 6D+1 0.00001 0.00000 0.00000 0.00000 0.00262 55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D 0 0.00000 0.02200 -0.00225 -0.02048 0.00000 59 7D+1 0.00002 0.00000 0.00000 0.00000 0.01830 60 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 7D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 62 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.12590 0.01119 0.01119 0.17094 0.19655 1 1 Cl 1S 0.00000 0.00000 0.00000 -0.00938 -0.00525 2 2S 0.00000 0.00000 0.00000 -0.02731 -0.01529 3 3S 0.00000 0.00000 0.00000 0.05940 0.03332 4 4S 0.00000 0.00000 0.00000 0.09834 0.05492 5 5S 0.00000 0.00000 0.00000 -0.14972 -0.08085 6 6S 0.00000 0.00000 0.00000 -0.44960 -0.23356 7 7S 0.00000 0.00000 0.00000 -0.21534 2.37851 8 7PX 0.00000 -0.04775 0.00000 0.00000 0.00000 9 7PY 0.01565 0.00000 -0.04775 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 1.09335 -0.03478 11 8PX 0.00000 0.11774 0.00000 0.00000 0.00000 12 8PY -0.19533 0.00000 0.11774 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 -0.07257 0.07069 14 9PX 0.00000 -0.04425 0.00000 0.00000 0.00000 15 9PY 0.07360 0.00000 -0.04425 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.02902 -0.02462 17 10PX 0.00000 -0.14310 0.00000 0.00000 0.00000 18 10PY 0.22444 0.00000 -0.14310 0.00000 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0.00000 0.00000 0.00000 55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 62 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3S 0.72236 42 3PX 0.00000 0.36085 43 3PY 0.00000 0.00000 0.36085 44 3PZ 0.00000 0.00000 0.00000 0.15571 45 4S 0.47466 0.00000 0.00000 0.00000 0.55090 46 4PX 0.00000 0.21194 0.00000 0.00000 0.00000 47 4PY 0.00000 0.00000 0.21194 0.00000 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.07950 0.00000 49 5S 0.01011 0.00000 0.00000 0.00000 0.02446 50 5PX 0.00000 0.03939 0.00000 0.00000 0.00000 51 5PY 0.00000 0.00000 0.03939 0.00000 0.00000 52 5PZ 0.00000 0.00000 0.00000 -0.00056 0.00000 53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PX 0.31878 47 4PY 0.00000 0.31878 48 4PZ 0.00000 0.00000 0.10487 49 5S 0.00000 0.00000 0.00000 0.06015 50 5PX 0.11110 0.00000 0.00000 0.00000 0.09034 51 5PY 0.00000 0.11110 0.00000 0.00000 0.00000 52 5PZ 0.00000 0.00000 -0.00082 0.00000 0.00000 53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 5PY 0.09034 52 5PZ 0.00000 0.00243 53 6D 0 0.00000 0.00000 0.00005 54 6D+1 0.00000 0.00000 0.00000 0.00002 55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002 56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 7D 0 0.00000 0.00000 0.00013 0.00000 0.00000 59 7D+1 0.00000 0.00000 0.00000 0.00006 0.00000 60 7D-1 0.00000 0.00000 0.00000 0.00000 0.00006 61 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 6D+2 -0.00000 57 6D-2 0.00000 0.00000 58 7D 0 -0.00000 0.00000 0.00182 59 7D+1 0.00000 0.00000 0.00000 0.00090 60 7D-1 0.00000 0.00000 0.00000 0.00000 0.00090 61 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 7D+2 -0.00000 62 7D-2 0.00000 0.00000 Gross orbital populations: 1 1 1 Cl 1S 0.77728 2 2S 1.18772 3 3S 0.89221 4 4S 1.09194 5 5S 1.02205 6 6S 0.98956 7 7S 0.05092 8 7PX 0.02474 9 7PY 0.02474 10 7PZ 0.01460 11 8PX 1.54308 12 8PY 1.54308 13 8PZ 1.55437 14 9PX 0.42947 15 9PY 0.42947 16 9PZ 0.40857 17 10PX 0.40070 18 10PY 0.40070 19 10PZ 0.28126 20 11PX 1.04572 21 11PY 1.04572 22 11PZ 0.68697 23 12PX 0.56664 24 12PY 0.56664 25 12PZ 0.21215 26 13D 0 0.00416 27 13D+1 0.00398 28 13D-1 0.00398 29 13D+2 0.00000 30 13D-2 -0.00000 31 14D 0 0.01966 32 14D+1 0.03948 33 14D-1 0.03948 34 14D+2 0.00000 35 14D-2 0.00000 36 2 O 1S 1.08422 37 2S 0.90913 38 2PX 0.38128 39 2PY 0.38128 40 2PZ 0.16512 41 3S 1.04349 42 3PX 0.75899 43 3PY 0.75899 44 3PZ 0.38195 45 4S 0.92339 46 4PX 0.65175 47 4PY 0.65175 48 4PZ 0.33082 49 5S -0.02338 50 5PX 0.15010 51 5PY 0.15010 52 5PZ -0.02019 53 6D 0 0.00043 54 6D+1 0.00012 55 6D-1 0.00012 56 6D+2 0.00000 57 6D-2 0.00000 58 7D 0 0.01160 59 7D+1 0.00395 60 7D-1 0.00395 61 7D+2 0.00000 62 7D-2 0.00000 Condensed to atoms (all electrons): 1 2 1 Cl 17.568506 -0.267457 2 O -0.267457 8.966408 Mulliken charges: 1 1 Cl -0.301049 2 O -0.698951 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.301049 2 O -0.698951 Electronic spatial extent (au): = 110.4495 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.6550 Tot= 2.6550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.0921 YY= -22.0921 ZZ= -26.6842 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5307 YY= 1.5307 ZZ= -3.0614 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.6149 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1410 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1410 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.4285 YYYY= -29.4285 ZZZZ= -111.6412 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.8095 XXZZ= -25.7424 YYZZ= -25.7424 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.173711516553D+01 E-N=-1.363203309048D+03 KE= 5.341289791686D+02 Symmetry A1 KE= 4.337774256094D+02 Symmetry A2 KE= 2.221982621848D-51 Symmetry B1 KE= 5.017577678138D+01 Symmetry B2 KE= 5.017577677789D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.333031 137.006745 2 O -18.851852 29.137259 3 O -9.242671 21.502689 4 O -7.008052 20.538340 5 O -6.997663 20.555522 6 O -6.997663 20.555522 7 O -0.699605 2.825763 8 O -0.496856 3.412922 9 O -0.159604 2.464996 10 O -0.125904 2.123597 11 O -0.125904 2.123597 12 O 0.011193 2.408769 13 O 0.011193 2.408769 14 V 0.170939 1.282616 15 V 0.196553 0.492971 16 V 0.223576 0.318855 17 V 0.223576 0.318855 18 V 0.265953 1.646969 19 V 0.357565 0.545043 20 V 0.392983 0.700393 21 V 0.392983 0.700393 22 V 0.496466 0.790793 23 V 0.629624 1.883170 24 V 0.646183 1.607686 25 V 0.646183 1.607686 26 V 0.688301 1.625836 27 V 0.688301 1.625836 28 V 0.724189 1.823859 29 V 0.724189 1.823859 30 V 0.871201 2.579113 31 V 1.208873 3.234677 32 V 1.316739 3.263267 33 V 1.324732 2.763786 34 V 1.324732 2.763786 35 V 1.743744 4.266065 36 V 1.774395 2.303133 37 V 1.774396 2.303133 38 V 1.874803 2.874007 39 V 1.874803 2.874007 40 V 2.267492 5.659062 41 V 2.481710 8.333894 42 V 2.481710 8.333894 43 V 2.578077 5.543590 44 V 2.578087 5.543590 45 V 2.685893 5.509695 46 V 2.685893 5.509695 47 V 2.725155 5.971267 48 V 2.955381 6.740364 49 V 5.247869 11.756274 50 V 5.247869 11.756274 51 V 5.266992 11.864554 52 V 7.006668 10.125526 53 V 7.006668 10.125526 54 V 7.080381 10.227284 55 V 7.080381 10.227284 56 V 7.363720 10.625282 57 V 9.865717 37.080130 58 V 26.008661 43.913440 59 V 26.008661 43.913440 60 V 26.665816 45.461428 61 V 50.115237 123.732461 62 V 215.821469 552.940290 Total kinetic energy from orbitals= 5.341289791686D+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: OCl(-1) hypochlorite Storage needed: 11990 in NPA, 15601 in NBO ( 104857572 available) GSVD: LWork= -198 too small for GESVD, short by 7895 words or 7895 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.24659 2 Cl 1 S Cor( 2S) 1.99991 -10.17270 3 Cl 1 S Val( 3S) 1.89408 -0.66371 4 Cl 1 S Ryd( 4S) 0.01292 0.59466 5 Cl 1 S Ryd( 5S) 0.00020 0.90854 6 Cl 1 S Ryd( 6S) 0.00000 13.31909 7 Cl 1 S Ryd( 7S) 0.00000 211.85983 8 Cl 1 px Cor( 2p) 2.00000 -6.99505 9 Cl 1 px Val( 3p) 1.99590 -0.09363 10 Cl 1 px Ryd( 4p) 0.00551 0.51001 11 Cl 1 px Ryd( 5p) 0.00004 0.51131 12 Cl 1 px Ryd( 6p) 0.00000 3.81562 13 Cl 1 px Ryd( 7p) 0.00000 24.52891 14 Cl 1 py Cor( 2p) 2.00000 -6.99505 15 Cl 1 py Val( 3p) 1.99590 -0.09363 16 Cl 1 py Ryd( 4p) 0.00551 0.51001 17 Cl 1 py Ryd( 5p) 0.00004 0.51131 18 Cl 1 py Ryd( 6p) 0.00000 3.81562 19 Cl 1 py Ryd( 7p) 0.00000 24.52891 20 Cl 1 pz Cor( 2p) 1.99997 -7.00397 21 Cl 1 pz Val( 3p) 1.11604 -0.04052 22 Cl 1 pz Ryd( 5p) 0.00434 0.73962 23 Cl 1 pz Ryd( 4p) 0.00015 0.51370 24 Cl 1 pz Ryd( 6p) 0.00002 4.37924 25 Cl 1 pz Ryd( 7p) 0.00000 24.54872 26 Cl 1 dxy Ryd( 3d) 0.00000 0.71346 27 Cl 1 dxy Ryd( 4d) 0.00000 2.55377 28 Cl 1 dxz Ryd( 3d) 0.01242 0.83330 29 Cl 1 dxz Ryd( 4d) 0.00002 2.64379 30 Cl 1 dyz Ryd( 3d) 0.01242 0.83330 31 Cl 1 dyz Ryd( 4d) 0.00002 2.64379 32 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.71346 33 Cl 1 dx2y2 Ryd( 4d) 0.00000 2.55376 34 Cl 1 dz2 Ryd( 3d) 0.00689 1.22835 35 Cl 1 dz2 Ryd( 4d) 0.00007 2.79139 36 O 2 S Cor( 1S) 1.99996 -18.75317 37 O 2 S Val( 2S) 1.93178 -0.64744 38 O 2 S Ryd( 3S) 0.00992 0.59368 39 O 2 S Ryd( 4S) 0.00008 2.03241 40 O 2 S Ryd( 5S) 0.00000 49.68069 41 O 2 px Val( 2p) 1.98042 -0.01602 42 O 2 px Ryd( 3p) 0.00392 0.42550 43 O 2 px Ryd( 4p) 0.00011 1.26811 44 O 2 px Ryd( 5p) 0.00000 5.21690 45 O 2 py Val( 2p) 1.98042 -0.01602 46 O 2 py Ryd( 3p) 0.00392 0.42550 47 O 2 py Ryd( 4p) 0.00011 1.26811 48 O 2 py Ryd( 5p) 0.00000 5.21690 49 O 2 pz Val( 2p) 1.01238 -0.00092 50 O 2 pz Ryd( 3p) 0.00799 0.72390 51 O 2 pz Ryd( 4p) 0.00016 1.31227 52 O 2 pz Ryd( 5p) 0.00005 5.22894 53 O 2 dxy Ryd( 3d) 0.00000 1.77601 54 O 2 dxy Ryd( 4d) 0.00000 7.00422 55 O 2 dxz Ryd( 3d) 0.00164 1.87605 56 O 2 dxz Ryd( 4d) 0.00002 7.05382 57 O 2 dyz Ryd( 3d) 0.00164 1.87605 58 O 2 dyz Ryd( 4d) 0.00002 7.05382 59 O 2 dx2y2 Ryd( 3d) 0.00000 1.77601 60 O 2 dx2y2 Ryd( 4d) 0.00000 7.00422 61 O 2 dz2 Ryd( 3d) 0.00308 2.34147 62 O 2 dz2 Ryd( 4d) 0.00001 7.24548 WARNING: Population inversion found on atom Cl 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.06237 9.99988 7.00192 0.06057 17.06237 O 2 -0.93763 1.99996 6.90501 0.03267 8.93763 ======================================================================= * Total * -1.00000 11.99984 13.90693 0.09323 26.00000 Natural Population -------------------------------------------------------- Core 11.99984 ( 99.9987% of 12) Valence 13.90693 ( 99.3352% of 14) Natural Minimal Basis 25.90677 ( 99.6414% of 26) Natural Rydberg Basis 0.09323 ( 0.3586% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.89)3p( 5.11)4S( 0.01)3d( 0.03)4p( 0.01) O 2 [core]2S( 1.93)2p( 4.97)3S( 0.01)3p( 0.02)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 25.95704 0.04296 6 1 0 6 0 0 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99984 ( 99.999% of 12) Valence Lewis 13.95720 ( 99.694% of 14) ================== ============================ Total Lewis 25.95704 ( 99.835% of 26) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 26) Rydberg non-Lewis 0.04296 ( 0.165% of 26) ================== ============================ Total non-Lewis 0.04296 ( 0.165% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - O 2 ( 51.68%) 0.7189*Cl 1 s( 11.87%)p 7.37( 87.52%)d 0.05( 0.61%) 0.0000 -0.0000 -0.3278 0.1061 0.0028 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9334 -0.0616 0.0103 -0.0009 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0777 -0.0074 ( 48.32%) 0.6951* O 2 s( 7.19%)p12.87( 92.51%)d 0.04( 0.30%) -0.0000 -0.2497 0.0976 0.0018 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9575 0.0905 -0.0111 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0547 -0.0015 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 3. (1.99991) CR ( 2)Cl 1 s(100.00%) -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99997) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 7. (1.99996) CR ( 1) O 2 s(100.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -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. (1.99948) LP ( 1)Cl 1 s( 89.21%)p 0.12( 10.78%)d 0.00( 0.01%) -0.0000 -0.0000 0.9443 0.0190 0.0005 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3282 -0.0097 -0.0033 -0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0070 -0.0014 9. (1.99676) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0166 -0.0019 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99676) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0166 -0.0019 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 -0.0025 0.0000 0.0000 0.0000 0.0000 11. (1.99845) LP ( 1) O 2 s( 93.66%)p 0.07( 6.33%)d 0.00( 0.01%) 0.0000 0.9677 0.0122 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2515 0.0022 0.0033 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0091 -0.0011 12. (1.98287) LP ( 2) O 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0214 -0.0022 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0278 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.98287) LP ( 3) O 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0214 -0.0022 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0278 -0.0013 0.0000 0.0000 0.0000 0.0000 14. (0.01713) RY*( 1)Cl 1 s( 0.00%)p 1.00( 29.17%)d 2.43( 70.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0191 0.5381 0.0418 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8414 -0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (0.01713) RY*( 2)Cl 1 s( 0.00%)p 1.00( 29.17%)d 2.43( 70.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0191 0.5381 0.0418 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8414 -0.0197 0.0000 0.0000 0.0000 0.0000 16. (0.00156) RY*( 3)Cl 1 s( 47.88%)p 0.35( 16.62%)d 0.74( 35.50%) 0.0000 -0.0000 -0.0061 0.5996 -0.3454 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0067 0.3846 -0.0831 -0.1003 -0.0362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5895 0.0864 17. (0.00002) RY*( 4)Cl 1 s( 54.17%)p 0.33( 17.83%)d 0.52( 28.00%) 18. (0.00000) RY*( 5)Cl 1 s( 0.00%)p 1.00( 70.96%)d 0.41( 29.04%) 19. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 20. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 1.00( 70.96%)d 0.41( 29.04%) 23. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 24. (0.00000) RY*(11)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*(12)Cl 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*(13)Cl 1 s( 3.16%)p24.68( 77.98%)d 5.97( 18.86%) 27. (0.00000) RY*(14)Cl 1 s( 4.34%)p20.79( 90.24%)d 1.25( 5.42%) 28. (0.00000) RY*(15)Cl 1 s( 0.72%)p99.99( 99.05%)d 0.32( 0.23%) 29. (0.00000) RY*(16)Cl 1 s( 0.21%)p99.99( 99.79%)d 0.02( 0.00%) 30. (0.00000) RY*(17)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(18)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(19)Cl 1 s( 86.60%)p 0.00( 0.02%)d 0.15( 13.38%) 33. (0.00000) RY*(20)Cl 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 34. (0.00000) RY*(21)Cl 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 35. (0.00000) RY*(22)Cl 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 36. (0.00000) RY*(23)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(24)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(25)Cl 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 39. (0.00000) RY*(26)Cl 1 s( 1.84%)p 0.09( 0.17%)d53.17( 97.99%) 40. (0.00324) RY*( 1) O 2 s( 0.00%)p 1.00( 95.99%)d 0.04( 4.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0151 0.9630 0.1792 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1893 -0.0656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (0.00324) RY*( 2) O 2 s( 0.00%)p 1.00( 95.99%)d 0.04( 4.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0151 0.9630 0.1792 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1893 -0.0656 0.0000 0.0000 0.0000 0.0000 42. (0.00053) RY*( 3) O 2 s( 93.46%)p 0.06( 6.07%)d 0.01( 0.47%) 0.0000 0.0129 0.8926 -0.3710 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0942 0.1229 0.1189 0.1502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0493 0.0479 43. (0.00009) RY*( 4) O 2 s( 6.74%)p 9.85( 66.43%)d 3.98( 26.83%) 44. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 46. (0.00000) RY*( 7) O 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 47. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 48. (0.00000) RY*( 9) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 49. (0.00000) RY*(10) O 2 s( 84.77%)p 0.00( 0.06%)d 0.18( 15.17%) 50. (0.00000) RY*(11) O 2 s( 1.20%)p81.51( 97.94%)d 0.71( 0.85%) 51. (0.00000) RY*(12) O 2 s( 2.14%)p45.75( 97.86%)d 0.00( 0.00%) 52. (0.00000) RY*(13) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY*(14) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 54. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 3.68%)d26.19( 96.32%) 55. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 56. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 3.68%)d26.19( 96.32%) 57. (0.00000) RY*(18) O 2 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 58. (0.00000) RY*(19) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.00000) RY*(20) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 60. (0.00000) RY*(21) O 2 s( 10.63%)p 3.08( 32.78%)d 5.32( 56.59%) 61. (0.00000) RY*(22) O 2 s( 0.21%)p 0.07( 0.02%)d99.99( 99.77%) 62. (0.00000) BD*( 1)Cl 1 - O 2 ( 48.32%) 0.6951*Cl 1 s( 11.87%)p 7.37( 87.52%)d 0.05( 0.61%) ( 51.68%) -0.7189* O 2 s( 7.19%)p12.87( 92.51%)d 0.04( 0.30%) 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 ======================================================================================== 9. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2) O 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 3) O 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 8. LP ( 1)Cl 1 / 42. RY*( 3) O 2 0.52 1.33 0.023 9. LP ( 2)Cl 1 / 40. RY*( 1) O 2 1.33 0.66 0.026 10. LP ( 3)Cl 1 / 41. RY*( 2) O 2 1.33 0.66 0.026 11. LP ( 1) O 2 / 16. RY*( 3)Cl 1 1.25 1.47 0.038 12. LP ( 2) O 2 / 14. RY*( 1)Cl 1 7.80 0.71 0.066 13. LP ( 3) O 2 / 15. RY*( 2)Cl 1 7.80 0.71 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (OCl) 1. BD ( 1)Cl 1 - O 2 2.00000 -0.37621 2. CR ( 1)Cl 1 2.00000 -100.24659 3. CR ( 2)Cl 1 1.99991 -10.17273 4. CR ( 3)Cl 1 2.00000 -6.99505 5. CR ( 4)Cl 1 2.00000 -6.99505 6. CR ( 5)Cl 1 1.99997 -7.00397 7. CR ( 1) O 2 1.99996 -18.75309 8. LP ( 1)Cl 1 1.99948 -0.63001 42(v) 9. LP ( 2)Cl 1 1.99676 -0.09366 40(v) 10. LP ( 3)Cl 1 1.99676 -0.09366 41(v) 11. LP ( 1) O 2 1.99845 -0.60672 16(v) 12. LP ( 2) O 2 1.98287 -0.01643 14(v) 13. LP ( 3) O 2 1.98287 -0.01643 15(v) 14. RY*( 1)Cl 1 0.01713 0.69095 15. RY*( 2)Cl 1 0.01713 0.69095 16. RY*( 3)Cl 1 0.00156 0.86484 17. RY*( 4)Cl 1 0.00002 0.77042 18. RY*( 5)Cl 1 0.00000 0.64041 19. RY*( 6)Cl 1 0.00000 0.52079 20. RY*( 7)Cl 1 0.00000 3.81525 21. RY*( 8)Cl 1 0.00000 24.52892 22. RY*( 9)Cl 1 0.00000 0.64041 23. RY*( 10)Cl 1 0.00000 0.52079 24. RY*( 11)Cl 1 0.00000 3.81524 25. RY*( 12)Cl 1 0.00000 24.52892 26. RY*( 13)Cl 1 0.00000 0.82127 27. RY*( 14)Cl 1 0.00000 0.54480 28. RY*( 15)Cl 1 0.00000 4.28506 29. RY*( 16)Cl 1 0.00000 24.43618 30. RY*( 17)Cl 1 0.00000 0.71346 31. RY*( 18)Cl 1 0.00000 2.55377 32. RY*( 19)Cl 1 0.00000 1.21736 33. RY*( 20)Cl 1 0.00000 2.64665 34. RY*( 21)Cl 1 0.00000 13.29610 35. RY*( 22)Cl 1 0.00000 2.64665 36. RY*( 23)Cl 1 0.00000 0.71346 37. RY*( 24)Cl 1 0.00000 2.55376 38. RY*( 25)Cl 1 0.00000 211.86420 39. RY*( 26)Cl 1 0.00000 2.77016 40. RY*( 1) O 2 0.00324 0.56499 41. RY*( 2) O 2 0.00324 0.56499 42. RY*( 3) O 2 0.00053 0.70289 43. RY*( 4) O 2 0.00009 1.07669 44. RY*( 5) O 2 0.00000 1.18890 45. RY*( 6) O 2 0.00000 5.21851 46. RY*( 7) O 2 0.00000 49.67798 47. RY*( 8) O 2 0.00000 1.18890 48. RY*( 9) O 2 0.00000 5.21851 49. RY*( 10) O 2 0.00000 2.44034 50. RY*( 11) O 2 0.00000 1.24830 51. RY*( 12) O 2 0.00000 5.05201 52. RY*( 13) O 2 0.00000 1.77601 53. RY*( 14) O 2 0.00000 7.00422 54. RY*( 15) O 2 0.00000 1.84431 55. RY*( 16) O 2 0.00000 7.02406 56. RY*( 17) O 2 0.00000 1.84431 57. RY*( 18) O 2 0.00000 7.02406 58. RY*( 19) O 2 0.00000 1.77601 59. RY*( 20) O 2 0.00000 7.00422 60. RY*( 21) O 2 0.00000 1.73447 61. RY*( 22) O 2 0.00000 7.22358 62. BD*( 1)Cl 1 - O 2 0.00000 0.27564 ------------------------------- Total Lewis 25.95704 ( 99.8348%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.04296 ( 0.1652%) ------------------------------- 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)\Cl1O1(1-)\BESSELMAN\14-Ma r-2023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Co nnectivity\\OCl(-1) hypochlorite\\-1,1\Cl\O,1,1.724319\\Version=ES64L- G16RevC.01\State=1-SG\HF=-535.4402973\RMSD=2.392e-09\Dipole=0.,0.,-1.0 445734\Quadrupole=1.1380522,1.1380521,-2.2761043,0.,0.,0.\PG=C*V [C*(O 1Cl1)]\\@ The archive entry for this job was punched. KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 2.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 14 21:32:46 2023.