Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33165/Gau-1449907.inp" -scrdir="/scratch/webmo-1704971/33165/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1449908. 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) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- O4Cl(-1) -------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Cl O 1 B1 O 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 Variables: B1 1.47894 B2 1.47894 B3 1.47894 B4 1.47894 A1 109.47122 A2 109.47122 A3 109.47122 D1 -120. D2 120. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4789 estimate D2E/DX2 ! ! R2 R(1,3) 1.4789 estimate D2E/DX2 ! ! R3 R(1,4) 1.4789 estimate D2E/DX2 ! ! R4 R(1,5) 1.4789 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) -120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.478945 3 8 0 1.394363 0.000000 -0.492982 4 8 0 -0.697181 1.207553 -0.492982 5 8 0 -0.697181 -1.207553 -0.492982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 O 1.478945 0.000000 3 O 1.478945 2.415107 0.000000 4 O 1.478945 2.415107 2.415107 0.000000 5 O 1.478945 2.415107 2.415107 2.415107 0.000000 Stoichiometry ClO4(1-) Framework group TD[O(Cl),4C3(O)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 8 0 0.853869 0.853869 0.853869 3 8 0 -0.853869 -0.853869 0.853869 4 8 0 0.853869 -0.853869 -0.853869 5 8 0 -0.853869 0.853869 -0.853869 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4170466 5.4170466 5.4170466 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 37 symmetry adapted cartesian basis functions of B2 symmetry. There are 37 symmetry adapted cartesian basis functions of B3 symmetry. There are 38 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B1 symmetry. There are 35 symmetry adapted basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of B3 symmetry. 143 basis functions, 227 primitive gaussians, 153 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 278.7858887875 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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= 143 RedAO= T EigKep= 2.67D-03 NBF= 38 35 35 35 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 38 35 35 35 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 (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=66293074. 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) = -760.991089682 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0026 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.71420 -18.95648 -18.95648 -18.95648 -18.95647 Alpha occ. eigenvalues -- -9.57789 -7.34103 -7.34103 -7.34103 -1.09136 Alpha occ. eigenvalues -- -0.85348 -0.85348 -0.85348 -0.47428 -0.36159 Alpha occ. eigenvalues -- -0.36159 -0.36159 -0.20124 -0.20124 -0.18577 Alpha occ. eigenvalues -- -0.18577 -0.18577 -0.10480 -0.10480 -0.10480 Alpha virt. eigenvalues -- 0.17053 0.20738 0.20738 0.20738 0.24889 Alpha virt. eigenvalues -- 0.25046 0.25046 0.25046 0.33842 0.33842 Alpha virt. eigenvalues -- 0.33842 0.34476 0.34476 0.39137 0.40515 Alpha virt. eigenvalues -- 0.40515 0.40515 0.45370 0.45370 0.45370 Alpha virt. eigenvalues -- 0.45511 0.48739 0.48739 0.48739 0.65618 Alpha virt. eigenvalues -- 0.65618 0.65796 0.65796 0.65796 0.98037 Alpha virt. eigenvalues -- 0.98037 0.98037 1.15503 1.15503 1.15503 Alpha virt. eigenvalues -- 1.16117 1.16558 1.16558 1.29853 1.29853 Alpha virt. eigenvalues -- 1.29853 1.31075 1.38765 1.38765 1.38765 Alpha virt. eigenvalues -- 1.63796 1.63796 1.63796 1.65211 1.65211 Alpha virt. eigenvalues -- 1.65211 1.66145 1.66145 1.68885 1.68885 Alpha virt. eigenvalues -- 1.68885 1.80641 1.80641 1.80641 1.85821 Alpha virt. eigenvalues -- 2.06983 2.06983 2.06983 2.10631 2.10631 Alpha virt. eigenvalues -- 2.37296 2.37296 2.37296 2.54561 2.97836 Alpha virt. eigenvalues -- 2.97836 2.97836 3.00841 3.00841 3.00841 Alpha virt. eigenvalues -- 3.10770 3.10770 5.10483 5.12307 5.12307 Alpha virt. eigenvalues -- 5.19857 5.19857 5.19857 5.22857 5.22857 Alpha virt. eigenvalues -- 5.22857 5.48628 5.48628 5.48628 6.88597 Alpha virt. eigenvalues -- 6.88597 6.88597 6.90456 6.90456 6.98253 Alpha virt. eigenvalues -- 6.98253 6.98253 7.01913 7.01913 7.01913 Alpha virt. eigenvalues -- 7.19721 7.19721 7.19721 7.24133 7.24133 Alpha virt. eigenvalues -- 7.41128 7.42081 7.42081 7.42081 10.15566 Alpha virt. eigenvalues -- 27.29286 27.29286 27.29286 50.03346 50.03346 Alpha virt. eigenvalues -- 50.03346 50.12397 216.08385 Condensed to atoms (all electrons): 1 2 3 4 5 1 Cl 14.767213 0.322410 0.322410 0.322410 0.322410 2 O 0.322410 8.427035 -0.087886 -0.087886 -0.087886 3 O 0.322410 -0.087886 8.427035 -0.087886 -0.087886 4 O 0.322410 -0.087886 -0.087886 8.427035 -0.087886 5 O 0.322410 -0.087886 -0.087886 -0.087886 8.427035 Mulliken charges: 1 1 Cl 0.943148 2 O -0.485787 3 O -0.485787 4 O -0.485787 5 O -0.485787 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.943148 2 O -0.485787 3 O -0.485787 4 O -0.485787 5 O -0.485787 Electronic spatial extent (au): = 343.9627 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1505 YY= -42.1505 ZZ= -42.1505 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= -0.0000 ZZ= -0.0000 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -4.9618 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.0075 YYYY= -147.0075 ZZZZ= -147.0075 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -50.3904 XXZZ= -50.3904 YYZZ= -50.3904 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.787858887875D+02 E-N=-2.371023589595D+03 KE= 7.590011188152D+02 Symmetry A KE= 3.969130625123D+02 Symmetry B1 KE= 1.206960187676D+02 Symmetry B2 KE= 1.206960187676D+02 Symmetry B3 KE= 1.206960187676D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000000 -0.000000000 -0.000000000 2 8 -0.000000000 0.000000000 0.000173419 3 8 0.000163501 0.000000000 -0.000057806 4 8 -0.000081751 0.000141596 -0.000057806 5 8 -0.000081751 -0.000141596 -0.000057806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173419 RMS 0.000089553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173419 RMS 0.000092696 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.84095 R2 0.00000 0.84095 R3 0.00000 0.00000 0.84095 R4 0.00000 0.00000 0.00000 0.84095 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.03559 D2 0.00000 0.03559 D3 0.00000 0.00000 0.03559 D4 0.00000 0.00000 0.00000 0.03559 ITU= 0 Eigenvalues --- 0.10156 0.11017 0.14994 0.25000 0.25000 Eigenvalues --- 0.84095 0.84095 0.84095 0.84095 RFO step: Lambda=-1.43049662D-07 EMin= 1.01559844D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.54D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79480 0.00017 0.00000 0.00021 0.00021 2.79501 R2 2.79480 0.00017 0.00000 0.00021 0.00021 2.79501 R3 2.79480 0.00017 0.00000 0.00021 0.00021 2.79501 R4 2.79480 0.00017 0.00000 0.00021 0.00021 2.79501 A1 1.91063 -0.00000 0.00000 0.00000 -0.00000 1.91063 A2 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 D1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 D2 -2.09440 -0.00000 0.00000 -0.00000 0.00000 -2.09440 D3 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 D4 -2.09440 -0.00000 0.00000 -0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.000206 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-7.152483D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4789 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.4789 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.4789 -DE/DX = 0.0002 ! ! R4 R(1,5) 1.4789 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.478945 3 8 0 1.394363 0.000000 -0.492982 4 8 0 -0.697181 1.207553 -0.492982 5 8 0 -0.697181 -1.207553 -0.492982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 O 1.478945 0.000000 3 O 1.478945 2.415107 0.000000 4 O 1.478945 2.415107 2.415107 0.000000 5 O 1.478945 2.415107 2.415107 2.415107 0.000000 Stoichiometry ClO4(1-) Framework group TD[O(Cl),4C3(O)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 8 0 0.853869 0.853869 0.853869 3 8 0 -0.853869 -0.853869 0.853869 4 8 0 0.853869 -0.853869 -0.853869 5 8 0 -0.853869 0.853869 -0.853869 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4170466 5.4170466 5.4170466 B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: Cl O,1,B1 O,1,B2,2,A1 O,1,B3,2,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 Variables: B1=1.47894487 B2=1.47894487 B3=1.47894487 B4=1.47894487 A1=109.47122063 A2=109.47122063 A3=109.47122063 D1=-120. D2=120. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\Cl1O4(1-)\BESSELMAN\14- Mar-2023\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\O4Cl(-1 )\\-1,1\Cl,0.,0.,0.\O,0.,0.,1.478944874\O,1.3943625992,0.,-0.492981624 7\O,-0.6971812996,1.207553433,-0.4929816247\O,-0.6971812996,-1.2075534 33,-0.4929816247\\Version=ES64L-G16RevC.01\State=1-A1\HF=-760.9910897\ RMSD=3.480e-09\RMSF=8.955e-05\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0 .,0.\PG=TD [O(Cl1),4C3(O1)]\\@ The archive entry for this job was punched. ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 8.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.3 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 14 21:04:11 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/33165/Gau-1449908.chk" -------- O4Cl(-1) -------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Cl,0,0.,0.,0. O,0,0.,0.,1.478944874 O,0,1.3943625992,0.,-0.4929816247 O,0,-0.6971812996,1.207553433,-0.4929816247 O,0,-0.6971812996,-1.207553433,-0.4929816247 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4789 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4789 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4789 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4789 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) -120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.478945 3 8 0 1.394363 -0.000000 -0.492982 4 8 0 -0.697181 1.207553 -0.492982 5 8 0 -0.697181 -1.207553 -0.492982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 O 1.478945 0.000000 3 O 1.478945 2.415107 0.000000 4 O 1.478945 2.415107 2.415107 0.000000 5 O 1.478945 2.415107 2.415107 2.415107 0.000000 Stoichiometry ClO4(1-) Framework group TD[O(Cl),4C3(O)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 8 0 0.853869 0.853869 0.853869 3 8 0 -0.853869 -0.853869 0.853869 4 8 0 0.853869 -0.853869 -0.853869 5 8 0 -0.853869 0.853869 -0.853869 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4170466 5.4170466 5.4170466 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 37 symmetry adapted cartesian basis functions of B2 symmetry. There are 37 symmetry adapted cartesian basis functions of B3 symmetry. There are 38 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B1 symmetry. There are 35 symmetry adapted basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of B3 symmetry. 143 basis functions, 227 primitive gaussians, 153 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 278.7858887875 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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= 143 RedAO= T EigKep= 2.67D-03 NBF= 38 35 35 35 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 38 35 35 35 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33165/Gau-1449908.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=66293074. 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) = -760.991089682 A.U. after 1 cycles NFock= 1 Conv=0.86D-09 -V/T= 2.0026 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 143 NBasis= 143 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 143 NOA= 25 NOB= 25 NVA= 118 NVB= 118 **** Warning!!: The largest alpha MO coefficient is 0.10582630D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=66295754. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.28D-14 1.11D-08 XBig12= 2.91D+01 2.09D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.28D-14 1.11D-08 XBig12= 1.73D+01 1.49D+00. 9 vectors produced by pass 2 Test12= 3.28D-14 1.11D-08 XBig12= 6.83D-01 2.99D-01. 9 vectors produced by pass 3 Test12= 3.28D-14 1.11D-08 XBig12= 3.08D-02 5.31D-02. 9 vectors produced by pass 4 Test12= 3.28D-14 1.11D-08 XBig12= 1.36D-04 2.58D-03. 9 vectors produced by pass 5 Test12= 3.28D-14 1.11D-08 XBig12= 4.42D-07 1.58D-04. 9 vectors produced by pass 6 Test12= 3.28D-14 1.11D-08 XBig12= 1.12D-09 1.01D-05. 9 vectors produced by pass 7 Test12= 3.28D-14 1.11D-08 XBig12= 2.21D-12 3.47D-07. 4 vectors produced by pass 8 Test12= 3.28D-14 1.11D-08 XBig12= 1.24D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 76 with 9 vectors. Isotropic polarizability for W= 0.000000 38.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.71420 -18.95648 -18.95648 -18.95648 -18.95647 Alpha occ. eigenvalues -- -9.57789 -7.34103 -7.34103 -7.34103 -1.09136 Alpha occ. eigenvalues -- -0.85348 -0.85348 -0.85348 -0.47428 -0.36159 Alpha occ. eigenvalues -- -0.36159 -0.36159 -0.20124 -0.20124 -0.18577 Alpha occ. eigenvalues -- -0.18577 -0.18577 -0.10480 -0.10480 -0.10480 Alpha virt. eigenvalues -- 0.17053 0.20738 0.20738 0.20738 0.24889 Alpha virt. eigenvalues -- 0.25046 0.25046 0.25046 0.33842 0.33842 Alpha virt. eigenvalues -- 0.33842 0.34476 0.34476 0.39137 0.40515 Alpha virt. eigenvalues -- 0.40515 0.40515 0.45370 0.45370 0.45370 Alpha virt. eigenvalues -- 0.45511 0.48739 0.48739 0.48739 0.65618 Alpha virt. eigenvalues -- 0.65618 0.65796 0.65796 0.65796 0.98037 Alpha virt. eigenvalues -- 0.98037 0.98037 1.15503 1.15503 1.15503 Alpha virt. eigenvalues -- 1.16117 1.16558 1.16558 1.29853 1.29853 Alpha virt. eigenvalues -- 1.29853 1.31075 1.38765 1.38765 1.38765 Alpha virt. eigenvalues -- 1.63796 1.63796 1.63796 1.65211 1.65211 Alpha virt. eigenvalues -- 1.65211 1.66145 1.66145 1.68885 1.68885 Alpha virt. eigenvalues -- 1.68885 1.80641 1.80641 1.80641 1.85821 Alpha virt. eigenvalues -- 2.06983 2.06983 2.06983 2.10631 2.10631 Alpha virt. eigenvalues -- 2.37296 2.37296 2.37296 2.54561 2.97836 Alpha virt. eigenvalues -- 2.97836 2.97836 3.00841 3.00841 3.00841 Alpha virt. eigenvalues -- 3.10770 3.10770 5.10483 5.12307 5.12307 Alpha virt. eigenvalues -- 5.19857 5.19857 5.19857 5.22857 5.22857 Alpha virt. eigenvalues -- 5.22857 5.48628 5.48628 5.48628 6.88597 Alpha virt. eigenvalues -- 6.88597 6.88597 6.90456 6.90456 6.98253 Alpha virt. eigenvalues -- 6.98253 6.98253 7.01913 7.01913 7.01913 Alpha virt. eigenvalues -- 7.19721 7.19721 7.19721 7.24133 7.24133 Alpha virt. eigenvalues -- 7.41128 7.42081 7.42081 7.42081 10.15566 Alpha virt. eigenvalues -- 27.29286 27.29286 27.29286 50.03346 50.03346 Alpha virt. eigenvalues -- 50.03346 50.12397 216.08385 Condensed to atoms (all electrons): 1 2 3 4 5 1 Cl 14.767213 0.322410 0.322410 0.322410 0.322410 2 O 0.322410 8.427035 -0.087886 -0.087886 -0.087886 3 O 0.322410 -0.087886 8.427035 -0.087886 -0.087886 4 O 0.322410 -0.087886 -0.087886 8.427035 -0.087886 5 O 0.322410 -0.087886 -0.087886 -0.087886 8.427035 Mulliken charges: 1 1 Cl 0.943148 2 O -0.485787 3 O -0.485787 4 O -0.485787 5 O -0.485787 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.943148 2 O -0.485787 3 O -0.485787 4 O -0.485787 5 O -0.485787 APT charges: 1 1 Cl 2.439260 2 O -0.859815 3 O -0.859815 4 O -0.859815 5 O -0.859815 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 2.439260 2 O -0.859815 3 O -0.859815 4 O -0.859815 5 O -0.859815 Electronic spatial extent (au): = 343.9627 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1505 YY= -42.1505 ZZ= -42.1505 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= -0.0000 ZZ= -0.0000 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -4.9618 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.0075 YYYY= -147.0075 ZZZZ= -147.0075 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -50.3904 XXZZ= -50.3904 YYZZ= -50.3904 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.787858887875D+02 E-N=-2.371023591558D+03 KE= 7.590011189533D+02 Symmetry A KE= 3.969130626218D+02 Symmetry B1 KE= 1.206960187772D+02 Symmetry B2 KE= 1.206960187772D+02 Symmetry B3 KE= 1.206960187772D+02 Exact polarizability: 38.085 -0.000 38.085 -0.000 -0.000 38.085 Approx polarizability: 58.572 -0.000 58.572 0.000 0.000 58.572 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -15.2163 -15.2163 -15.2163 -0.0019 -0.0016 0.0035 Low frequencies --- 413.2306 413.2306 575.3454 Diagonal vibrational polarizability: 10.7768689 10.7768689 10.7768689 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E T2 Frequencies -- 413.2306 413.2306 575.3454 Red. masses -- 15.9949 15.9949 17.7233 Frc consts -- 1.6092 1.6092 3.4566 IR Inten -- 0.0000 0.0000 15.5136 Atom AN X Y Z X Y Z X Y Z 1 17 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.20 0.23 2 8 -0.22 0.41 -0.19 -0.34 -0.02 0.36 0.03 0.34 -0.34 3 8 0.22 -0.41 -0.19 0.34 0.02 0.36 -0.44 -0.13 0.09 4 8 -0.22 -0.41 0.19 -0.34 0.02 -0.36 -0.02 0.35 -0.33 5 8 0.22 0.41 0.19 0.34 -0.02 -0.36 0.45 -0.12 0.08 4 5 6 T2 T2 A1 Frequencies -- 575.3454 575.3454 841.5705 Red. masses -- 17.7233 17.7233 15.9949 Frc consts -- 3.4566 3.4566 6.6744 IR Inten -- 15.5136 15.5136 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 -0.15 0.20 0.17 -0.26 -0.11 -0.10 -0.00 -0.00 -0.00 2 8 0.47 -0.08 -0.04 -0.07 -0.32 -0.33 0.29 0.29 0.29 3 8 0.11 -0.44 -0.15 0.14 -0.11 0.44 -0.29 -0.29 0.29 4 8 -0.31 0.23 0.27 0.36 0.23 0.22 0.29 -0.29 -0.29 5 8 0.05 -0.14 -0.46 0.15 0.44 -0.11 -0.29 0.29 -0.29 7 8 9 T2 T2 T2 Frequencies -- 1017.6744 1017.6744 1017.6744 Red. masses -- 21.4214 21.4214 21.4214 Frc consts -- 13.0712 13.0712 13.0712 IR Inten -- 366.2043 366.2043 366.2043 Atom AN X Y Z X Y Z X Y Z 1 17 0.08 0.25 0.46 -0.12 0.47 -0.23 0.51 0.07 -0.13 2 8 -0.34 -0.36 -0.39 -0.03 -0.11 -0.01 -0.26 -0.19 -0.16 3 8 0.04 0.01 -0.12 -0.22 -0.30 0.27 -0.36 -0.30 0.31 4 8 0.24 -0.29 -0.32 0.16 -0.21 -0.11 -0.31 0.22 0.25 5 8 -0.13 0.08 -0.18 0.35 -0.40 0.36 -0.20 0.12 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Molecular mass: 98.94851 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 333.159626 333.159626 333.159626 X -0.015081 0.413518 0.910371 Y 0.268367 0.878742 -0.394705 Z 0.963199 -0.238361 0.124227 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.25998 0.25998 0.25998 Rotational constants (GHZ): 5.41705 5.41705 5.41705 Zero-point vibrational energy 38562.2 (Joules/Mol) 9.21658 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 594.55 594.55 827.79 827.79 827.79 (Kelvin) 1210.83 1464.21 1464.21 1464.21 Zero-point correction= 0.014688 (Hartree/Particle) Thermal correction to Energy= 0.018806 Thermal correction to Enthalpy= 0.019750 Thermal correction to Gibbs Free Energy= -0.010476 Sum of electronic and zero-point Energies= -760.976402 Sum of electronic and thermal Energies= -760.972284 Sum of electronic and thermal Enthalpies= -760.971339 Sum of electronic and thermal Free Energies= -761.001565 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.801 13.758 63.616 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.686 Rotational 0.889 2.981 20.179 Vibrational 10.024 7.796 3.750 Vibration 1 0.777 1.442 0.915 Vibration 2 0.777 1.442 0.915 Vibration 3 0.932 1.085 0.494 Vibration 4 0.932 1.085 0.494 Vibration 5 0.932 1.085 0.494 Q Log10(Q) Ln(Q) Total Bot 0.658339D+05 4.818450 11.094891 Total V=0 0.375189D+12 11.574250 26.650695 Vib (Bot) 0.296646D-06 -6.527761 -15.030725 Vib (Bot) 1 0.427106D+00 -0.369464 -0.850723 Vib (Bot) 2 0.427106D+00 -0.369464 -0.850723 Vib (Bot) 3 0.266086D+00 -0.574977 -1.323934 Vib (Bot) 4 0.266086D+00 -0.574977 -1.323934 Vib (Bot) 5 0.266086D+00 -0.574977 -1.323934 Vib (V=0) 0.169059D+01 0.228039 0.525079 Vib (V=0) 1 0.115759D+01 0.063553 0.146337 Vib (V=0) 2 0.115759D+01 0.063553 0.146337 Vib (V=0) 3 0.106639D+01 0.027918 0.064283 Vib (V=0) 4 0.106639D+01 0.027918 0.064283 Vib (V=0) 5 0.106639D+01 0.027918 0.064283 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.386872D+08 7.587568 17.471020 Rotational 0.573645D+04 3.758643 8.654595 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 -0.000000000 -0.000000000 2 8 0.000000000 -0.000000000 0.000173465 3 8 0.000163545 0.000000000 -0.000057822 4 8 -0.000081772 0.000141634 -0.000057822 5 8 -0.000081772 -0.000141634 -0.000057822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173465 RMS 0.000089577 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000173465 RMS 0.000092721 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.39187 R2 0.01228 0.39187 R3 0.01228 0.01228 0.39187 R4 0.01228 0.01228 0.01228 0.39187 A1 0.00428 0.00428 -0.00269 -0.00588 0.04551 A2 0.00671 -0.00173 0.00747 -0.01245 -0.01241 A3 0.01311 -0.01053 -0.01165 0.00906 -0.02723 A4 -0.00173 0.00671 0.00747 -0.01245 -0.01241 A5 -0.01053 0.01311 -0.01165 0.00906 -0.02723 A6 -0.01185 -0.01185 0.01105 0.01265 0.03378 D1 0.00829 0.00829 0.00585 -0.02244 0.04054 D2 -0.00683 -0.00683 0.01756 -0.00390 -0.02239 D3 0.00899 -0.01582 0.00878 -0.00195 -0.01120 D4 0.01582 -0.00899 -0.00878 0.00195 0.01120 A2 A3 A4 A5 A6 A2 0.09371 A3 -0.05241 0.18273 A4 0.00917 0.02933 0.09371 A5 0.02933 -0.07545 -0.05241 0.18273 A6 -0.06738 -0.05696 -0.06738 -0.05696 0.21491 D1 0.04780 -0.04749 0.04780 -0.04749 -0.04116 D2 0.02934 -0.03234 0.02934 -0.03234 0.02840 D3 0.04141 0.01283 -0.01207 -0.04517 0.01420 D4 0.01207 0.04517 -0.04141 -0.01283 -0.01420 D1 D2 D3 D4 D1 0.10819 D2 0.00851 0.06704 D3 0.00426 0.03352 0.06727 D4 -0.00426 -0.03352 0.03375 0.06727 ITU= 0 Eigenvalues --- 0.12444 0.14363 0.23512 0.29100 0.29814 Eigenvalues --- 0.38863 0.38870 0.39220 0.42870 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.08D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79480 0.00017 0.00000 0.00040 0.00040 2.79521 R2 2.79480 0.00017 0.00000 0.00040 0.00040 2.79521 R3 2.79480 0.00017 0.00000 0.00040 0.00040 2.79521 R4 2.79480 0.00017 0.00000 0.00040 0.00040 2.79521 A1 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 -0.00000 -0.00000 1.91063 A3 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 -0.00000 1.91063 A6 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 D1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 D4 -2.09440 -0.00000 0.00000 -0.00000 -0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.000405 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-1.403786D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4789 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.4789 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.4789 -DE/DX = 0.0002 ! ! R4 R(1,5) 1.4789 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.380846D+02 0.564356D+01 0.627931D+01 aniso 0.000000D+00 0.000000D+00 0.000000D+00 xx 0.380846D+02 0.564356D+01 0.627931D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.380846D+02 0.564356D+01 0.627931D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.380846D+02 0.564356D+01 0.627931D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\Cl1O4(1-)\BESSELMAN\14- Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\O4Cl(-1)\\-1,1\Cl,0.,0.,0.\O,0.,0.,1.478944874\O,1.39 43625992,0.,-0.4929816247\O,-0.6971812996,1.207553433,-0.4929816247\O, -0.6971812996,-1.207553433,-0.4929816247\\Version=ES64L-G16RevC.01\Sta te=1-A1\HF=-760.9910897\RMSD=8.627e-10\RMSF=8.958e-05\ZeroPoint=0.0146 876\Thermal=0.0188061\ETot=-760.9722836\HTot=-760.9713394\GTot=-761.00 15653\Dipole=0.,0.,0.\DipoleDeriv=2.4392601,0.,0.,0.,2.4392601,0.,0.,0 .,2.4392601,-0.5544802,0.,0.,0.,-0.5544802,0.,0.,0.,-1.4704846,-1.3687 063,0.,0.2878724,0.,-0.5544802,0.,0.2878724,0.,-0.6562585,-0.7580368,0 .3525703,-0.1439362,0.3525703,-1.1651498,0.2493048,-0.1439362,0.249304 8,-0.6562585,-0.7580368,-0.3525703,-0.1439362,-0.3525703,-1.1651498,-0 .2493048,-0.1439362,-0.2493048,-0.6562585\Polar=38.0846233,0.,38.08462 33,0.,0.,38.0846233\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(Cl1),4C3(O1) ]\NImag=0\\0.71858981,0.,0.71858981,0.,0.,0.71858981,-0.09932572,0.,0. ,0.07040440,0.,-0.09932572,0.,0.,0.07040440,0.,0.,-0.34029091,0.,0.,0. 39187127,-0.31351700,0.,0.07572805,0.00048709,0.,0.00694242,0.35615273 ,0.,-0.09932572,0.,0.,0.01879379,0.,0.,0.07040440,0.07572805,0.,-0.126 09963,0.04306571,0.,-0.01719345,-0.10102729,0.,0.10612294,-0.15287354, 0.09274754,-0.03786403,0.01421712,0.00792703,-0.00347121,-0.02156141,0 .03780535,-0.00888324,0.14184149,0.09274754,-0.25996918,0.06558242,0.0 0792703,0.00506376,0.00601231,0.00831081,0.00506376,0.00546958,-0.1237 3266,0.28471565,-0.03786403,0.06558242,-0.12609963,-0.02153286,0.03729 600,-0.01719345,0.00917841,-0.00495832,0.01858507,0.05051365,-0.087492 20,0.10612294,-0.15287354,-0.09274754,-0.03786403,0.01421712,-0.007927 03,-0.00347121,-0.02156141,-0.03780535,-0.00888324,0.01837635,0.014747 27,-0.00029517,0.14184149,-0.09274754,-0.25996918,-0.06558242,-0.00792 703,0.00506376,-0.00601231,-0.00831081,0.00506376,-0.00546958,-0.01474 727,-0.03487400,-0.01042790,0.12373266,0.28471565,-0.03786403,-0.06558 242,-0.12609963,-0.02153286,-0.03729600,-0.01719345,0.00917841,0.00495 832,0.01858507,-0.00029517,0.01042790,0.01858507,0.05051365,0.08749220 ,0.10612294\\0.,0.,0.,0.,0.,-0.00017347,-0.00016354,0.,0.00005782,0.00 008177,-0.00014163,0.00005782,0.00008177,0.00014163,0.00005782\\\@ The archive entry for this job was punched. THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 0 minutes 47.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 47.9 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 14 21:04:59 2023.