Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33163/Gau-1449806.inp" -scrdir="/scratch/webmo-1704971/33163/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1449807. 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; ----------------- O2Cl(-1) chlorite ----------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Cl O 1 B1 O 1 B2 2 A1 Variables: B1 1.6067 B2 1.6067 A1 115.10895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6067 estimate D2E/DX2 ! ! R2 R(1,3) 1.6067 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.109 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= 20 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 1.606704 3 8 0 1.454875 0.000000 -0.681790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cl 0.000000 2 O 1.606704 0.000000 3 O 1.606704 2.711802 0.000000 Stoichiometry ClO2(1-) Framework group C2V[C2(Cl),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000000 -0.000000 0.417936 2 8 0 -0.000000 1.355901 -0.444057 3 8 0 -0.000000 -1.355901 -0.444057 --------------------------------------------------------------------- Rotational constants (GHZ): 40.7120911 8.5930892 7.0954538 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 89 basis functions, 143 primitive gaussians, 95 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 102.0736088362 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 89 RedAO= T EigKep= 5.89D-03 NBF= 36 10 16 27 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 36 10 16 27 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) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=10110368. 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) = -610.608606537 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.45804 -18.89670 -18.89670 -9.35787 -7.12359 Alpha occ. eigenvalues -- -7.11842 -7.10903 -0.84680 -0.72823 -0.49572 Alpha occ. eigenvalues -- -0.24644 -0.24031 -0.22634 -0.08226 -0.07727 Alpha occ. eigenvalues -- -0.06998 0.00346 Alpha virt. eigenvalues -- 0.17770 0.17925 0.18662 0.21390 0.24524 Alpha virt. eigenvalues -- 0.26625 0.33037 0.35138 0.36878 0.37335 Alpha virt. eigenvalues -- 0.38121 0.42631 0.45716 0.51194 0.59088 Alpha virt. eigenvalues -- 0.59962 0.64019 0.67476 0.67659 0.69404 Alpha virt. eigenvalues -- 0.80307 0.96447 1.21162 1.25435 1.26956 Alpha virt. eigenvalues -- 1.26965 1.30651 1.32370 1.33006 1.66745 Alpha virt. eigenvalues -- 1.71260 1.71334 1.71424 1.74416 1.75174 Alpha virt. eigenvalues -- 1.78372 1.87544 1.91366 2.00891 2.32062 Alpha virt. eigenvalues -- 2.36768 2.45036 2.57948 2.59120 2.65358 Alpha virt. eigenvalues -- 2.69667 2.86240 2.88420 3.03739 5.15571 Alpha virt. eigenvalues -- 5.18757 5.18951 5.21988 5.23888 5.39804 Alpha virt. eigenvalues -- 6.94969 6.95433 6.96646 6.96983 6.99483 Alpha virt. eigenvalues -- 7.06471 7.07270 7.18378 7.36450 7.40428 Alpha virt. eigenvalues -- 9.95817 25.97103 26.30309 27.20965 50.06603 Alpha virt. eigenvalues -- 50.10442 215.89977 Condensed to atoms (all electrons): 1 2 3 1 Cl 17.009711 -0.128337 -0.128337 2 O -0.128337 8.787856 -0.036036 3 O -0.128337 -0.036036 8.787856 Mulliken charges: 1 1 Cl 0.246964 2 O -0.623482 3 O -0.623482 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.246964 2 O -0.623482 3 O -0.623482 Electronic spatial extent (au): = 195.2098 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.6498 Tot= 2.6498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8841 YY= -37.4903 ZZ= -27.4842 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7354 YY= -6.8707 ZZ= 3.1353 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.1271 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5083 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.3532 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.1045 YYYY= -197.9876 ZZZZ= -60.5690 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -37.6041 XXZZ= -16.2924 YYZZ= -40.6252 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.020736088362D+02 E-N=-1.662273634152D+03 KE= 6.090842005629D+02 Symmetry A1 KE= 4.386316877032D+02 Symmetry A2 KE= 4.450813220588D+00 Symmetry B1 KE= 5.090799343287D+01 Symmetry B2 KE= 1.150937062062D+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 -0.000305089 0.000000000 -0.000193956 2 8 0.000105286 -0.000000000 0.000171314 3 8 0.000199803 -0.000000000 0.000022641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305089 RMS 0.000153321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319674 RMS 0.000231581 Search for a local minimum. Step number 1 out of a maximum of 20 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 A1 R1 0.49943 R2 0.00000 0.49943 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.49943 0.49943 RFO step: Lambda=-5.26295105D-07 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00105573 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.48D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03623 0.00017 0.00000 0.00034 0.00034 3.03657 R2 3.03623 0.00017 0.00000 0.00034 0.00034 3.03657 A1 2.00903 -0.00032 0.00000 -0.00128 -0.00128 2.00775 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000232 0.000300 YES Maximum Displacement 0.001025 0.001800 YES RMS Displacement 0.001056 0.001200 YES Predicted change in Energy=-2.631476D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6067 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.6067 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 115.109 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- 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 1.606704 3 8 0 1.454875 0.000000 -0.681790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cl 0.000000 2 O 1.606704 0.000000 3 O 1.606704 2.711802 0.000000 Stoichiometry ClO2(1-) Framework group C2V[C2(Cl),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000000 0.000000 0.417936 2 8 0 -0.000000 1.355901 -0.444057 3 8 0 -0.000000 -1.355901 -0.444057 --------------------------------------------------------------------- Rotational constants (GHZ): 40.7120911 8.5930892 7.0954538 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 Variables: B1=1.60670447 B2=1.60670447 A1=115.1089521 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\Cl1O2(1-)\BESSELMAN\14- Mar-2023\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\O2Cl(-1 ) chlorite\\-1,1\Cl,0.,0.,0.\O,0.,0.,1.606704475\O,1.4548749341,0.,-0. 6817904341\\Version=ES64L-G16RevC.01\State=1-A1\HF=-610.6086065\RMSD=1 .535e-09\RMSF=1.533e-04\Dipole=-0.8797806,0.,-0.5593068\Quadrupole=0.1 897944,2.7771916,-2.966986,0.,3.3681323,0.\PG=C02V [C2(Cl1),SGV(O2)]\\ @ The archive entry for this job was punched. ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 4.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 14 21:02:45 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-1704971/33163/Gau-1449807.chk" ----------------- O2Cl(-1) chlorite ----------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Cl,0,0.,0.,0. O,0,0.,0.,1.606704475 O,0,1.4548749341,0.,-0.6817904341 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6067 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6067 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.109 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 1.606704 3 8 0 1.454875 0.000000 -0.681790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cl 0.000000 2 O 1.606704 0.000000 3 O 1.606704 2.711802 0.000000 Stoichiometry ClO2(1-) Framework group C2V[C2(Cl),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000000 -0.000000 0.417936 2 8 0 -0.000000 1.355901 -0.444057 3 8 0 -0.000000 -1.355901 -0.444057 --------------------------------------------------------------------- Rotational constants (GHZ): 40.7120911 8.5930892 7.0954538 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 89 basis functions, 143 primitive gaussians, 95 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 102.0736088362 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 89 RedAO= T EigKep= 5.89D-03 NBF= 36 10 16 27 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 36 10 16 27 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33163/Gau-1449807.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) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=10110368. 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) = -610.608606537 A.U. after 1 cycles NFock= 1 Conv=0.43D-09 -V/T= 2.0025 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 89 NOA= 17 NOB= 17 NVA= 72 NVB= 72 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 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=10112002. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.36D-14 1.11D-08 XBig12= 5.79D+01 3.65D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.36D-14 1.11D-08 XBig12= 5.97D+01 3.11D+00. 9 vectors produced by pass 2 Test12= 1.36D-14 1.11D-08 XBig12= 1.61D+00 3.66D-01. 9 vectors produced by pass 3 Test12= 1.36D-14 1.11D-08 XBig12= 1.02D-01 1.02D-01. 9 vectors produced by pass 4 Test12= 1.36D-14 1.11D-08 XBig12= 8.55D-04 1.07D-02. 9 vectors produced by pass 5 Test12= 1.36D-14 1.11D-08 XBig12= 5.32D-06 5.17D-04. 9 vectors produced by pass 6 Test12= 1.36D-14 1.11D-08 XBig12= 5.06D-08 5.18D-05. 4 vectors produced by pass 7 Test12= 1.36D-14 1.11D-08 XBig12= 2.93D-10 5.10D-06. 2 vectors produced by pass 8 Test12= 1.36D-14 1.11D-08 XBig12= 9.83D-13 2.53D-07. 1 vectors produced by pass 9 Test12= 1.36D-14 1.11D-08 XBig12= 1.91D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 70 with 9 vectors. Isotropic polarizability for W= 0.000000 32.37 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) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.45804 -18.89670 -18.89670 -9.35787 -7.12359 Alpha occ. eigenvalues -- -7.11842 -7.10903 -0.84680 -0.72823 -0.49572 Alpha occ. eigenvalues -- -0.24644 -0.24031 -0.22634 -0.08226 -0.07727 Alpha occ. eigenvalues -- -0.06998 0.00346 Alpha virt. eigenvalues -- 0.17770 0.17925 0.18662 0.21390 0.24524 Alpha virt. eigenvalues -- 0.26625 0.33037 0.35138 0.36878 0.37335 Alpha virt. eigenvalues -- 0.38121 0.42631 0.45716 0.51194 0.59088 Alpha virt. eigenvalues -- 0.59962 0.64019 0.67476 0.67659 0.69404 Alpha virt. eigenvalues -- 0.80307 0.96447 1.21162 1.25435 1.26956 Alpha virt. eigenvalues -- 1.26965 1.30651 1.32370 1.33006 1.66745 Alpha virt. eigenvalues -- 1.71260 1.71334 1.71424 1.74416 1.75174 Alpha virt. eigenvalues -- 1.78372 1.87544 1.91366 2.00891 2.32062 Alpha virt. eigenvalues -- 2.36768 2.45036 2.57948 2.59120 2.65358 Alpha virt. eigenvalues -- 2.69667 2.86240 2.88420 3.03739 5.15571 Alpha virt. eigenvalues -- 5.18757 5.18951 5.21988 5.23888 5.39804 Alpha virt. eigenvalues -- 6.94969 6.95433 6.96646 6.96983 6.99483 Alpha virt. eigenvalues -- 7.06471 7.07270 7.18378 7.36450 7.40428 Alpha virt. eigenvalues -- 9.95817 25.97103 26.30309 27.20965 50.06603 Alpha virt. eigenvalues -- 50.10442 215.89977 Condensed to atoms (all electrons): 1 2 3 1 Cl 17.009711 -0.128337 -0.128337 2 O -0.128337 8.787856 -0.036036 3 O -0.128337 -0.036036 8.787856 Mulliken charges: 1 1 Cl 0.246964 2 O -0.623482 3 O -0.623482 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.246964 2 O -0.623482 3 O -0.623482 APT charges: 1 1 Cl 0.590272 2 O -0.795136 3 O -0.795136 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 0.590272 2 O -0.795136 3 O -0.795136 Electronic spatial extent (au): = 195.2098 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 2.6498 Tot= 2.6498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8841 YY= -37.4903 ZZ= -27.4842 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7354 YY= -6.8707 ZZ= 3.1353 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.1271 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5083 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.3532 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.1045 YYYY= -197.9876 ZZZZ= -60.5690 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -37.6041 XXZZ= -16.2924 YYZZ= -40.6252 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.020736088362D+02 E-N=-1.662273634022D+03 KE= 6.090842005365D+02 Symmetry A1 KE= 4.386316876446D+02 Symmetry A2 KE= 4.450813246621D+00 Symmetry B1 KE= 5.090799340676D+01 Symmetry B2 KE= 1.150937062386D+02 Exact polarizability: 22.173 0.000 46.524 0.000 0.000 28.415 Approx polarizability: 27.935 0.000 79.252 0.000 -0.000 40.182 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 --- -20.6933 -11.2215 -9.7968 0.0032 0.0033 0.0056 Low frequencies --- 346.0161 741.8598 787.4228 Diagonal vibrational polarizability: 0.0000000 10.1653461 3.3818561 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 A1 A1 B2 Frequencies -- 346.0161 741.8598 787.4227 Red. masses -- 17.9565 18.8173 20.3510 Frc consts -- 1.2667 6.1017 7.4345 IR Inten -- 9.7355 24.4102 234.2097 Atom AN X Y Z X Y Z X Y Z 1 17 -0.00 0.00 -0.32 0.00 0.00 0.39 0.00 0.48 -0.00 2 8 0.00 0.57 0.35 -0.00 0.50 -0.42 0.00 -0.52 0.33 3 8 -0.00 -0.57 0.35 -0.00 -0.50 -0.42 -0.00 -0.52 -0.33 ------------------- - 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 Molecular mass: 66.95868 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 44.329366 210.022399 254.351765 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 -0.000000 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.95387 0.41240 0.34053 Rotational constants (GHZ): 40.71209 8.59309 7.09545 Zero-point vibrational energy 11216.8 (Joules/Mol) 2.68087 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 497.84 1067.37 1132.93 (Kelvin) Zero-point correction= 0.004272 (Hartree/Particle) Thermal correction to Energy= 0.007650 Thermal correction to Enthalpy= 0.008594 Thermal correction to Gibbs Free Energy= -0.020481 Sum of electronic and zero-point Energies= -610.604334 Sum of electronic and thermal Energies= -610.600957 Sum of electronic and thermal Enthalpies= -610.600013 Sum of electronic and thermal Free Energies= -610.629088 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.800 8.968 61.194 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.522 Rotational 0.889 2.981 21.009 Vibrational 3.023 3.006 1.662 Vibration 1 0.724 1.583 1.184 Q Log10(Q) Ln(Q) Total Bot 0.263504D+10 9.420787 21.692164 Total V=0 0.243154D+12 11.385881 26.216961 Vib (Bot) 0.140479D-01 -1.852389 -4.265283 Vib (Bot) 1 0.534583D+00 -0.271985 -0.626268 Vib (V=0) 0.129630D+01 0.112706 0.259514 Vib (V=0) 1 0.123197D+01 0.090600 0.208614 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.215360D+08 7.333164 16.885235 Rotational 0.870987D+04 3.940012 9.072212 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000305092 0.000000000 -0.000193958 2 8 0.000105290 0.000000000 0.000171312 3 8 0.000199802 -0.000000000 0.000022646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305092 RMS 0.000153322 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000319685 RMS 0.000231584 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 A1 R1 0.23745 R2 0.01018 0.23745 A1 -0.01471 -0.01471 0.23671 ITU= 0 Eigenvalues --- 0.22066 0.22727 0.26367 Angle between quadratic step and forces= 2.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00101699 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.24D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03623 0.00017 0.00000 0.00062 0.00062 3.03685 R2 3.03623 0.00017 0.00000 0.00062 0.00062 3.03685 A1 2.00903 -0.00032 0.00000 -0.00127 -0.00127 2.00776 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000232 0.000300 YES Maximum Displacement 0.001104 0.001800 YES RMS Displacement 0.001017 0.001200 YES Predicted change in Energy=-3.091848D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6067 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.6067 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 115.109 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.104252D+01 0.264981D+01 0.883881D+01 x -0.879781D+00 -0.223618D+01 -0.745909D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.559307D+00 -0.142162D+01 -0.474200D+01 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 0.323708D+02 0.479686D+01 0.533722D+01 aniso 0.219076D+02 0.324637D+01 0.361208D+01 xx 0.336272D+02 0.498304D+01 0.554438D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.221732D+02 0.328574D+01 0.365587D+01 zx -0.819911D+01 -0.121498D+01 -0.135185D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.413119D+02 0.612179D+01 0.681141D+01 ---------------------------------------------------------------------- Dipole orientation: 17 0.00000000 0.00000000 -0.00000000 8 -2.56228153 0.00000000 -1.62893051 8 2.56228153 -0.00000000 -1.62893051 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.104252D+01 0.264981D+01 0.883881D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.104252D+01 0.264981D+01 0.883881D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.323708D+02 0.479686D+01 0.533722D+01 aniso 0.219076D+02 0.324637D+01 0.361208D+01 xx 0.465243D+02 0.689419D+01 0.767082D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.221732D+02 0.328574D+01 0.365587D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.284148D+02 0.421064D+01 0.468497D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\Cl1O2(1-)\BESSELMAN\14- Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\O2Cl(-1) chlorite\\-1,1\Cl,0.,0.,0.\O,0.,0.,1.6067044 75\O,1.4548749341,0.,-0.6817904341\\Version=ES64L-G16RevC.01\State=1-A 1\HF=-610.6086065\RMSD=4.282e-10\RMSF=1.533e-04\ZeroPoint=0.0042722\Th ermal=0.0076496\ETot=-610.600957\HTot=-610.6000128\GTot=-610.6290879\D ipole=-0.8797806,0.,-0.5593068\DipoleDeriv=0.5734049,0.,-0.5324937,0., 0.1249263,0.,-0.5324937,0.,1.0724844,-0.5674086,0.,-0.0031721,0.,-0.56 24632,0.,0.3301328,0.,-1.255536,-1.0059963,0.,0.5356659,0.,-0.5624632, 0.,0.2023609,0.,-0.8169483\Polar=33.6272499,0.,22.1732425,-8.1991094,0 .,41.3118614\Quadrupole=0.1897944,2.7771917,-2.9669861,0.,3.3681324,0. \PG=C02V [C2(Cl1),SGV(O2)]\NImag=0\\0.25923959,0.,-0.00027073,-0.04092 186,0.,0.29759359,-0.04089756,0.,-0.02608331,0.02561626,0.,0.00013537, 0.,0.,-0.00009673,-0.01614970,0.,-0.23751903,0.00488237,0.,0.23745316, -0.21834203,0.,0.06700517,0.01528130,0.,0.01126734,0.20306073,0.,0.000 13537,0.,0.,-0.00003863,0.,0.,-0.00009673,0.05707156,0.,-0.06007456,0. 02120094,0.,0.00006586,-0.07827251,0.,0.06000870\\0.00030509,0.,0.0001 9396,-0.00010529,0.,-0.00017131,-0.00019980,0.,-0.00002265\\\@ The archive entry for this job was punched. NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 0 days 0 hours 0 minutes 15.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 15.3 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 14 21:03:00 2023.