Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556916/Gau-19203.inp" -scrdir="/scratch/webmo-13362/556916/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19204. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Wat er) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,70=2201,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --------------------- Cl2 chlorine in water --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl Cl 1 B1 Variables: B1 2.04307 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.043066 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 1.021533 2 17 0 0.000000 0.000000 -1.021533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9247009 6.9247009 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 74.8542699824 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 2. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Cl 1 1.9735 1.100 0.000000 0.000000 1.021533 2 Cl 2 1.9735 1.100 0.000000 0.000000 -1.021533 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.96D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=10648261. 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. Inv3: Mode=1 IEnd= 629292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 421. Iteration 1 A*A^-1 deviation from orthogonality is 1.06D-15 for 291 235. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 421. Iteration 1 A^-1*A deviation from orthogonality is 1.15D-15 for 276 46. Error on total polarization charges = 0.00882 SCF Done: E(RB3LYP) = -920.350816290 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60185-101.60185 -9.51709 -9.51707 -7.28467 Alpha occ. eigenvalues -- -7.28467 -7.26927 -7.26927 -7.26925 -7.26925 Alpha occ. eigenvalues -- -0.93160 -0.77610 -0.47143 -0.40593 -0.40593 Alpha occ. eigenvalues -- -0.31275 -0.31275 Alpha virt. eigenvalues -- -0.13959 0.31934 0.37222 0.40587 0.40587 Alpha virt. eigenvalues -- 0.41218 0.45533 0.45533 0.51000 0.71614 Alpha virt. eigenvalues -- 0.71614 0.75606 0.81895 0.81896 0.84348 Alpha virt. eigenvalues -- 0.84349 0.93924 0.93924 1.25735 4.12004 Alpha virt. eigenvalues -- 4.21454 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60185-101.60185 -9.51709 -9.51707 -7.28467 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72293 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00472 0.70034 6 3S -0.01484 -0.01490 0.05235 0.05247 -0.00009 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02146 10 4S 0.00126 0.00106 -0.01212 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00740 14 5XX 0.00533 0.00536 -0.01161 -0.01194 0.00020 15 5YY 0.00533 0.00536 -0.01161 -0.01194 0.00020 16 5ZZ 0.00526 0.00542 -0.01079 -0.01197 -0.00155 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72293 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00472 0.70034 25 3S 0.01484 -0.01490 -0.05235 0.05247 0.00009 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00003 -0.00104 0.00041 0.02146 29 4S -0.00126 0.00106 0.01212 -0.00770 -0.00322 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00009 -0.00000 0.00284 -0.00031 -0.00740 33 5XX -0.00533 0.00536 0.01161 -0.01194 -0.00020 34 5YY -0.00533 0.00536 0.01161 -0.01194 -0.00020 35 5ZZ -0.00526 0.00542 0.01079 -0.01197 0.00155 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.28467 -7.26927 -7.26927 -7.26925 -7.26925 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00503 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.70085 0.00000 0.00000 0.70092 4 2PY 0.00000 0.00000 0.70085 0.70092 0.00000 5 2PZ 0.70061 0.00000 0.00000 0.00000 0.00000 6 3S -0.00127 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.01991 0.00000 0.00000 0.01960 8 3PY 0.00000 0.00000 0.01991 0.01960 0.00000 9 3PZ 0.02072 0.00000 0.00000 0.00000 0.00000 10 4S -0.00052 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.00618 0.00000 0.00000 -0.00477 12 4PY 0.00000 0.00000 -0.00618 -0.00477 0.00000 13 4PZ -0.00613 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00027 0.00000 0.00000 -0.00029 19 5YZ 0.00000 0.00000 -0.00027 -0.00029 0.00000 20 2 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 21 2S 0.00503 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 -0.70085 0.00000 0.00000 0.70092 23 2PY 0.00000 0.00000 -0.70085 0.70092 0.00000 24 2PZ -0.70061 0.00000 0.00000 0.00000 0.00000 25 3S -0.00127 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 -0.01991 0.00000 0.00000 0.01960 27 3PY 0.00000 0.00000 -0.01991 0.01960 0.00000 28 3PZ -0.02072 0.00000 0.00000 0.00000 0.00000 29 4S -0.00052 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00618 0.00000 0.00000 -0.00477 31 4PY 0.00000 0.00000 0.00618 -0.00477 0.00000 32 4PZ 0.00613 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00027 0.00000 0.00000 0.00029 38 5YZ 0.00000 0.00000 -0.00027 0.00029 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.93160 -0.77610 -0.47143 -0.40593 -0.40593 1 1 Cl 1S 0.05717 0.06293 0.01760 0.00000 0.00000 2 2S -0.25633 -0.28275 -0.08092 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.19783 4 2PY 0.00000 0.00000 0.00000 -0.19783 0.00000 5 2PZ 0.05181 -0.02629 -0.20313 0.00000 0.00000 6 3S 0.51034 0.58780 0.17803 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.50507 8 3PY 0.00000 0.00000 0.00000 0.50507 0.00000 9 3PZ -0.12639 0.05988 0.52016 0.00000 0.00000 10 4S 0.17721 0.25898 0.13076 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.24694 12 4PY 0.00000 0.00000 0.00000 0.24694 0.00000 13 4PZ -0.01735 0.00501 0.18179 0.00000 0.00000 14 5XX -0.01770 -0.00600 0.01249 0.00000 0.00000 15 5YY -0.01770 -0.00600 0.01249 0.00000 0.00000 16 5ZZ 0.03703 -0.01089 -0.05624 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.03292 19 5YZ 0.00000 0.00000 0.00000 -0.03292 0.00000 20 2 Cl 1S 0.05717 -0.06293 0.01760 0.00000 0.00000 21 2S -0.25633 0.28275 -0.08092 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.19783 23 2PY 0.00000 0.00000 0.00000 -0.19783 0.00000 24 2PZ -0.05181 -0.02629 0.20313 0.00000 0.00000 25 3S 0.51034 -0.58780 0.17803 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.50507 27 3PY 0.00000 0.00000 0.00000 0.50507 0.00000 28 3PZ 0.12639 0.05988 -0.52016 0.00000 0.00000 29 4S 0.17721 -0.25898 0.13076 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.24694 31 4PY 0.00000 0.00000 0.00000 0.24694 0.00000 32 4PZ 0.01735 0.00501 -0.18179 0.00000 0.00000 33 5XX -0.01770 0.00600 0.01249 0.00000 0.00000 34 5YY -0.01770 0.00600 0.01249 0.00000 0.00000 35 5ZZ 0.03703 0.01089 -0.05624 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.03292 38 5YZ 0.00000 0.00000 0.00000 0.03292 0.00000 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.31275 -0.31275 -0.13959 0.31934 0.37222 1 1 Cl 1S 0.00000 0.00000 -0.01835 -0.05121 -0.02862 2 2S 0.00000 0.00000 0.08329 0.07760 0.05017 3 2PX -0.21419 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.21419 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.21716 0.03156 0.18358 6 3S 0.00000 0.00000 -0.19458 -0.98761 -0.54391 7 3PX 0.55831 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.55831 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.57860 -0.09950 -0.68673 10 4S 0.00000 0.00000 -0.30688 1.12742 0.33726 11 4PX 0.30907 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.30907 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.55462 0.15608 0.93735 14 5XX 0.00000 0.00000 -0.01891 -0.03163 -0.02081 15 5YY 0.00000 0.00000 -0.01891 -0.03163 -0.02081 16 5ZZ 0.00000 0.00000 0.05346 -0.16445 -0.05726 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01201 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.01201 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.01835 -0.05121 0.02862 21 2S 0.00000 0.00000 -0.08329 0.07760 -0.05017 22 2PX 0.21419 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.21419 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.21716 -0.03156 0.18358 25 3S 0.00000 0.00000 0.19458 -0.98761 0.54391 26 3PX -0.55831 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.55831 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.57860 0.09950 -0.68673 29 4S 0.00000 0.00000 0.30688 1.12742 -0.33726 30 4PX -0.30907 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.30907 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.55462 -0.15608 0.93735 33 5XX 0.00000 0.00000 0.01891 -0.03163 0.02081 34 5YY 0.00000 0.00000 0.01891 -0.03163 0.02081 35 5ZZ 0.00000 0.00000 -0.05346 -0.16445 0.05726 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01201 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.01201 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V Eigenvalues -- 0.40587 0.40587 0.41218 0.45533 0.45533 1 1 Cl 1S 0.00000 0.00000 0.00030 0.00000 0.00000 2 2S 0.00000 0.00000 0.02188 0.00000 0.00000 3 2PX -0.21636 0.00000 0.00000 0.20226 0.00000 4 2PY 0.00000 -0.21636 0.00000 0.00000 0.20226 5 2PZ 0.00000 0.00000 0.15318 0.00000 0.00000 6 3S 0.00000 0.00000 0.03569 0.00000 0.00000 7 3PX 0.82435 0.00000 0.00000 -0.80225 0.00000 8 3PY 0.00000 0.82435 0.00000 0.00000 -0.80225 9 3PZ 0.00000 0.00000 -0.67535 0.00000 0.00000 10 4S 0.00000 0.00000 0.05421 0.00000 0.00000 11 4PX -0.75778 0.00000 0.00000 1.06534 0.00000 12 4PY 0.00000 -0.75778 0.00000 0.00000 1.06534 13 4PZ 0.00000 0.00000 0.78498 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.12968 0.00000 0.00000 15 5YY 0.00000 0.00000 -0.12968 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.37952 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.04184 0.00000 0.00000 0.11441 0.00000 19 5YZ 0.00000 0.04184 0.00000 0.00000 0.11441 20 2 Cl 1S 0.00000 0.00000 0.00030 0.00000 0.00000 21 2S 0.00000 0.00000 0.02188 0.00000 0.00000 22 2PX -0.21636 0.00000 0.00000 -0.20226 0.00000 23 2PY 0.00000 -0.21636 0.00000 0.00000 -0.20226 24 2PZ 0.00000 0.00000 -0.15318 0.00000 0.00000 25 3S 0.00000 0.00000 0.03569 0.00000 0.00000 26 3PX 0.82435 0.00000 0.00000 0.80225 0.00000 27 3PY 0.00000 0.82435 0.00000 0.00000 0.80225 28 3PZ 0.00000 0.00000 0.67535 0.00000 0.00000 29 4S 0.00000 0.00000 0.05421 0.00000 0.00000 30 4PX -0.75778 0.00000 0.00000 -1.06534 0.00000 31 4PY 0.00000 -0.75778 0.00000 0.00000 -1.06534 32 4PZ 0.00000 0.00000 -0.78498 0.00000 0.00000 33 5XX 0.00000 0.00000 -0.12968 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.12968 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.37952 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ -0.04184 0.00000 0.00000 0.11441 0.00000 38 5YZ 0.00000 -0.04184 0.00000 0.00000 0.11441 26 27 28 29 30 (SGU)--V (PIU)--V (PIU)--V (SGG)--V (DLTG)-- Eigenvalues -- 0.51000 0.71614 0.71614 0.75606 0.81895 1 1 Cl 1S -0.04171 0.00000 0.00000 -0.01740 0.00000 2 2S -0.00646 0.00000 0.00000 0.04049 0.00000 3 2PX 0.00000 0.00581 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00581 0.00000 0.00000 5 2PZ -0.10274 0.00000 0.00000 -0.13727 0.00000 6 3S -1.01847 0.00000 0.00000 -0.34832 0.00000 7 3PX 0.00000 -0.04389 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.04389 0.00000 0.00000 9 3PZ 0.41927 0.00000 0.00000 0.54560 0.00000 10 4S 2.41333 0.00000 0.00000 0.12530 0.00000 11 4PX 0.00000 0.11007 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.11007 0.00000 0.00000 13 4PZ -1.52096 0.00000 0.00000 -0.46674 0.00000 14 5XX 0.01002 0.00000 0.00000 -0.27364 0.00000 15 5YY 0.01002 0.00000 0.00000 -0.27364 0.00000 16 5ZZ -0.24392 0.00000 0.00000 0.59143 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.70579 18 5XZ 0.00000 0.69381 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.69381 0.00000 0.00000 20 2 Cl 1S 0.04171 0.00000 0.00000 -0.01740 0.00000 21 2S 0.00646 0.00000 0.00000 0.04049 0.00000 22 2PX 0.00000 0.00581 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00581 0.00000 0.00000 24 2PZ -0.10274 0.00000 0.00000 0.13727 0.00000 25 3S 1.01847 0.00000 0.00000 -0.34832 0.00000 26 3PX 0.00000 -0.04389 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.04389 0.00000 0.00000 28 3PZ 0.41927 0.00000 0.00000 -0.54560 0.00000 29 4S -2.41333 0.00000 0.00000 0.12530 0.00000 30 4PX 0.00000 0.11007 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.11007 0.00000 0.00000 32 4PZ -1.52096 0.00000 0.00000 0.46674 0.00000 33 5XX -0.01002 0.00000 0.00000 -0.27364 0.00000 34 5YY -0.01002 0.00000 0.00000 -0.27364 0.00000 35 5ZZ 0.24392 0.00000 0.00000 0.59143 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.70579 37 5XZ 0.00000 -0.69381 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 -0.69381 0.00000 0.00000 31 32 33 34 35 (DLTG)-- (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V Eigenvalues -- 0.81896 0.84348 0.84349 0.93924 0.93924 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.03514 4 2PY 0.00000 0.00000 0.00000 -0.03514 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.16276 8 3PY 0.00000 0.00000 0.00000 0.16276 0.00000 9 3PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 -0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.30083 12 4PY 0.00000 0.00000 0.00000 -0.30083 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.61123 0.00000 0.61352 0.00000 0.00000 15 5YY -0.61123 0.00000 -0.61352 0.00000 0.00000 16 5ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.70843 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.71640 19 5YZ 0.00000 0.00000 0.00000 0.71640 0.00000 20 2 Cl 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 21 2S -0.00000 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.03514 23 2PY 0.00000 0.00000 0.00000 0.03514 0.00000 24 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00000 -0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.16276 27 3PY 0.00000 0.00000 0.00000 -0.16276 0.00000 28 3PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 29 4S 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.30083 31 4PY 0.00000 0.00000 0.00000 0.30083 0.00000 32 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX 0.61123 0.00000 -0.61352 0.00000 0.00000 34 5YY -0.61123 0.00000 0.61352 0.00000 0.00000 35 5ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 36 5XY 0.00000 -0.70843 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.71640 38 5YZ 0.00000 0.00000 0.00000 0.71640 0.00000 36 37 38 (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 1.25735 4.12004 4.21454 1 1 Cl 1S -0.01238 0.12191 0.12008 2 2S -0.05585 -0.57104 -0.57703 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 5 2PZ 0.01146 -0.00142 -0.00500 6 3S -0.44430 3.90583 3.84937 7 3PX 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.03799 0.02890 0.01080 10 4S 1.48602 0.04666 0.31038 11 4PX 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 13 4PZ -1.01098 -0.02133 -0.18309 14 5XX -0.44790 -1.75038 -1.74318 15 5YY -0.44790 -1.75038 -1.74318 16 5ZZ 0.72330 -1.71041 -1.71843 17 5XY 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 20 2 Cl 1S 0.01238 0.12191 -0.12008 21 2S 0.05585 -0.57104 0.57703 22 2PX 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 24 2PZ 0.01146 0.00142 -0.00500 25 3S 0.44430 3.90583 -3.84937 26 3PX 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 28 3PZ 0.03799 -0.02890 0.01080 29 4S -1.48602 0.04666 -0.31038 30 4PX 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 32 4PZ -1.01098 0.02133 -0.18309 33 5XX 0.44790 -1.75038 1.74318 34 5YY 0.44790 -1.75038 1.74318 35 5ZZ -0.72330 -1.71041 1.71843 36 5XY 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16119 2 2S -0.61959 2.39507 3 2PX -0.00000 0.00000 2.13499 4 2PY -0.00000 0.00000 0.00000 2.13499 5 2PZ -0.00482 0.02192 -0.00000 -0.00000 2.05202 6 3S 0.05453 -0.47196 -0.00000 -0.00000 -0.05323 7 3PX 0.00000 -0.00000 -0.38362 0.00000 0.00000 8 3PY 0.00000 -0.00000 0.00000 -0.38362 0.00000 9 3PZ 0.01193 -0.05491 0.00000 0.00000 -0.16846 10 4S 0.06869 -0.28704 -0.00000 -0.00000 -0.04443 11 4PX 0.00000 -0.00000 -0.24546 0.00000 0.00000 12 4PY 0.00000 -0.00000 0.00000 -0.24546 0.00000 13 4PZ 0.00369 -0.01894 0.00000 0.00000 -0.09491 14 5XX 0.02219 -0.02337 0.00000 -0.00000 -0.00595 15 5YY 0.02219 -0.02337 -0.00000 0.00000 -0.00595 16 5ZZ 0.02510 -0.03641 0.00000 0.00000 0.02627 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00000 0.00709 0.00000 0.00000 19 5YZ 0.00000 -0.00000 0.00000 0.00709 0.00000 20 2 Cl 1S -0.00076 0.00347 0.00000 0.00000 0.00217 21 2S 0.00347 -0.01577 -0.00000 -0.00000 -0.00884 22 2PX -0.00000 0.00000 -0.01327 0.00000 -0.00000 23 2PY -0.00000 0.00000 0.00000 -0.01327 -0.00000 24 2PZ -0.00217 0.00884 -0.00000 -0.00000 -0.08729 25 3S -0.00950 0.04210 0.00000 0.00000 0.00978 26 3PX 0.00000 -0.00000 0.03890 0.00000 0.00000 27 3PY 0.00000 -0.00000 0.00000 0.03890 0.00000 28 3PZ 0.00410 -0.01538 0.00000 0.00000 0.22229 29 4S -0.00978 0.04080 -0.00000 -0.00000 -0.02642 30 4PX -0.00000 0.00000 0.03667 0.00000 0.00000 31 4PY -0.00000 0.00000 0.00000 0.03667 0.00000 32 4PZ -0.00493 0.02134 0.00000 0.00000 0.07359 33 5XX -0.00065 0.00318 -0.00000 -0.00000 -0.00734 34 5YY -0.00065 0.00318 -0.00000 -0.00000 -0.00734 35 5ZZ 0.00432 -0.01772 0.00000 0.00000 0.02928 36 5XY 0.00000 0.00000 -0.00000 -0.00000 0.00000 37 5XZ 0.00000 -0.00000 -0.01813 0.00000 0.00000 38 5YZ 0.00000 -0.00000 0.00000 -0.01813 0.00000 6 7 8 9 10 6 3S 1.28717 7 3PX 0.00000 1.13516 8 3PY 0.00000 0.00000 1.13516 9 3PZ 0.12638 -0.00000 -0.00000 0.58204 10 4S 0.52974 0.00000 0.00000 0.12240 0.23158 11 4PX 0.00000 0.59412 0.00000 -0.00000 0.00000 12 4PY 0.00000 0.00000 0.59412 -0.00000 0.00000 13 4PZ 0.05326 -0.00000 -0.00000 0.19353 0.04388 14 5XX -0.02346 -0.00000 0.00000 0.01679 -0.00562 15 5YY -0.02346 0.00000 -0.00000 0.01679 -0.00562 16 5ZZ 0.00226 -0.00000 -0.00000 -0.06918 -0.00677 17 5XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.01986 0.00000 -0.00000 -0.00000 19 5YZ 0.00000 0.00000 -0.01986 -0.00000 -0.00000 20 2 Cl 1S -0.00950 -0.00000 -0.00000 -0.00410 -0.00978 21 2S 0.04210 0.00000 0.00000 0.01538 0.04080 22 2PX -0.00000 0.03890 0.00000 0.00000 0.00000 23 2PY -0.00000 0.00000 0.03890 0.00000 0.00000 24 2PZ -0.00978 0.00000 0.00000 0.22229 0.02642 25 3S -0.10669 -0.00000 -0.00000 -0.01417 -0.07655 26 3PX 0.00000 -0.11326 0.00000 -0.00000 -0.00000 27 3PY 0.00000 0.00000 -0.11326 -0.00000 -0.00000 28 3PZ 0.01417 -0.00000 -0.00000 -0.56585 -0.06005 29 4S -0.07655 0.00000 0.00000 0.06005 -0.03733 30 4PX -0.00000 -0.09562 0.00000 -0.00000 -0.00000 31 4PY -0.00000 0.00000 -0.09562 -0.00000 -0.00000 32 4PZ -0.04088 -0.00000 -0.00000 -0.19297 -0.03892 33 5XX -0.00661 0.00000 0.00000 0.01817 -0.00000 34 5YY -0.00661 0.00000 0.00000 0.01817 -0.00000 35 5ZZ 0.03043 -0.00000 -0.00000 -0.06648 0.00398 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.04667 0.00000 -0.00000 0.00000 38 5YZ 0.00000 0.00000 0.04667 -0.00000 0.00000 11 12 13 14 15 11 4PX 0.31313 12 4PY 0.00000 0.31313 13 4PZ -0.00000 -0.00000 0.06695 14 5XX -0.00000 0.00000 0.00502 0.00168 15 5YY 0.00000 -0.00000 0.00502 0.00168 0.00168 16 5ZZ -0.00000 -0.00000 -0.02190 -0.00193 -0.00193 17 5XY -0.00000 -0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00882 0.00000 -0.00000 0.00000 -0.00000 19 5YZ 0.00000 -0.00882 -0.00000 -0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00493 -0.00065 -0.00065 21 2S -0.00000 -0.00000 -0.02134 0.00318 0.00318 22 2PX 0.03667 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.03667 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.07359 0.00734 0.00734 25 3S 0.00000 0.00000 0.04088 -0.00661 -0.00661 26 3PX -0.09562 0.00000 -0.00000 -0.00000 -0.00000 27 3PY 0.00000 -0.09562 -0.00000 -0.00000 -0.00000 28 3PZ -0.00000 -0.00000 -0.19297 -0.01817 -0.01817 29 4S 0.00000 0.00000 0.03892 -0.00000 -0.00000 30 4PX -0.06913 0.00000 0.00000 -0.00000 -0.00000 31 4PY 0.00000 -0.06913 0.00000 -0.00000 -0.00000 32 4PZ 0.00000 0.00000 -0.06660 -0.00528 -0.00528 33 5XX 0.00000 0.00000 0.00528 0.00088 0.00088 34 5YY 0.00000 0.00000 0.00528 0.00088 0.00088 35 5ZZ -0.00000 -0.00000 -0.02160 -0.00281 -0.00281 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.02368 0.00000 -0.00000 -0.00000 -0.00000 38 5YZ 0.00000 0.02368 -0.00000 -0.00000 -0.00000 16 17 18 19 20 16 5ZZ 0.00995 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00246 19 5YZ 0.00000 0.00000 0.00000 0.00246 20 2 Cl 1S 0.00432 0.00000 0.00000 0.00000 2.16119 21 2S -0.01772 0.00000 -0.00000 -0.00000 -0.61959 22 2PX -0.00000 0.00000 0.01813 0.00000 0.00000 23 2PY -0.00000 0.00000 0.00000 0.01813 0.00000 24 2PZ -0.02928 0.00000 -0.00000 -0.00000 0.00482 25 3S 0.03043 0.00000 0.00000 0.00000 0.05453 26 3PX 0.00000 -0.00000 -0.04667 0.00000 -0.00000 27 3PY 0.00000 -0.00000 0.00000 -0.04667 -0.00000 28 3PZ 0.06648 0.00000 0.00000 0.00000 -0.01193 29 4S 0.00398 0.00000 0.00000 0.00000 0.06869 30 4PX 0.00000 -0.00000 -0.02368 0.00000 -0.00000 31 4PY 0.00000 -0.00000 0.00000 -0.02368 -0.00000 32 4PZ 0.02160 0.00000 0.00000 0.00000 -0.00369 33 5XX -0.00281 0.00000 -0.00000 -0.00000 0.02219 34 5YY -0.00281 0.00000 -0.00000 -0.00000 0.02219 35 5ZZ 0.00888 0.00000 0.00000 0.00000 0.02510 36 5XY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 37 5XZ 0.00000 -0.00000 -0.00188 0.00000 0.00000 38 5YZ 0.00000 -0.00000 0.00000 -0.00188 0.00000 21 22 23 24 25 21 2S 2.39507 22 2PX -0.00000 2.13499 23 2PY -0.00000 0.00000 2.13499 24 2PZ -0.02192 -0.00000 -0.00000 2.05202 25 3S -0.47196 0.00000 0.00000 0.05323 1.28717 26 3PX 0.00000 -0.38362 0.00000 0.00000 -0.00000 27 3PY 0.00000 0.00000 -0.38362 0.00000 -0.00000 28 3PZ 0.05491 0.00000 0.00000 -0.16846 -0.12638 29 4S -0.28704 0.00000 0.00000 0.04443 0.52974 30 4PX 0.00000 -0.24546 0.00000 0.00000 -0.00000 31 4PY 0.00000 0.00000 -0.24546 0.00000 -0.00000 32 4PZ 0.01894 0.00000 0.00000 -0.09491 -0.05326 33 5XX -0.02337 -0.00000 0.00000 0.00595 -0.02346 34 5YY -0.02337 0.00000 -0.00000 0.00595 -0.02346 35 5ZZ -0.03641 -0.00000 -0.00000 -0.02627 0.00226 36 5XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 37 5XZ -0.00000 -0.00709 0.00000 -0.00000 0.00000 38 5YZ -0.00000 0.00000 -0.00709 -0.00000 0.00000 26 27 28 29 30 26 3PX 1.13516 27 3PY 0.00000 1.13516 28 3PZ -0.00000 -0.00000 0.58204 29 4S -0.00000 -0.00000 -0.12240 0.23158 30 4PX 0.59412 0.00000 -0.00000 -0.00000 0.31313 31 4PY 0.00000 0.59412 -0.00000 -0.00000 0.00000 32 4PZ -0.00000 -0.00000 0.19353 -0.04388 -0.00000 33 5XX 0.00000 -0.00000 -0.01679 -0.00562 0.00000 34 5YY -0.00000 0.00000 -0.01679 -0.00562 -0.00000 35 5ZZ 0.00000 0.00000 0.06918 -0.00677 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01986 0.00000 0.00000 -0.00000 0.00882 38 5YZ 0.00000 0.01986 0.00000 -0.00000 0.00000 31 32 33 34 35 31 4PY 0.31313 32 4PZ -0.00000 0.06695 33 5XX -0.00000 -0.00502 0.00168 34 5YY 0.00000 -0.00502 0.00168 0.00168 35 5ZZ 0.00000 0.02190 -0.00193 -0.00193 0.00995 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 38 5YZ 0.00882 0.00000 -0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16119 2 2S -0.16555 2.39507 3 2PX 0.00000 0.00000 2.13499 4 2PY 0.00000 0.00000 0.00000 2.13499 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.05202 6 3S 0.00061 -0.15849 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.12484 0.00000 -0.00000 8 3PY 0.00000 0.00000 0.00000 -0.12484 0.00000 9 3PZ 0.00000 0.00000 -0.00000 0.00000 -0.05482 10 4S 0.00234 -0.07338 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01752 0.00000 -0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01752 0.00000 13 4PZ 0.00000 0.00000 -0.00000 0.00000 -0.00678 14 5XX 0.00006 -0.00358 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00358 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00558 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 21 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 -0.00000 0.00000 0.00000 23 2PY -0.00000 0.00000 0.00000 -0.00000 0.00000 24 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00000 0.00010 -0.00000 -0.00000 -0.00002 26 3PX 0.00000 -0.00000 0.00003 0.00000 -0.00000 27 3PY 0.00000 -0.00000 0.00000 0.00003 -0.00000 28 3PZ 0.00000 -0.00011 -0.00000 -0.00000 -0.00149 29 4S -0.00004 0.00137 0.00000 0.00000 0.00036 30 4PX 0.00000 0.00000 0.00034 0.00000 -0.00000 31 4PY -0.00000 0.00000 0.00000 0.00034 -0.00000 32 4PZ -0.00006 0.00200 -0.00000 -0.00000 -0.00211 33 5XX -0.00000 0.00000 0.00000 0.00000 0.00000 34 5YY -0.00000 0.00000 0.00000 -0.00000 0.00000 35 5ZZ 0.00000 -0.00003 0.00000 -0.00000 -0.00007 36 5XY 0.00000 0.00000 -0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 38 5YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 6 7 8 9 10 6 3S 1.28717 7 3PX 0.00000 1.13516 8 3PY 0.00000 0.00000 1.13516 9 3PZ 0.00000 0.00000 0.00000 0.58204 10 4S 0.43750 0.00000 0.00000 0.00000 0.23158 11 4PX 0.00000 0.37093 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.37093 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.12082 0.00000 14 5XX -0.01703 0.00000 0.00000 0.00000 -0.00342 15 5YY -0.01703 0.00000 0.00000 0.00000 -0.00342 16 5ZZ 0.00164 0.00000 0.00000 0.00000 -0.00412 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.00000 0.00000 0.00000 0.00000 -0.00004 21 2S 0.00010 0.00000 -0.00000 -0.00011 0.00137 22 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 23 2PY -0.00000 0.00000 0.00003 -0.00000 0.00000 24 2PZ -0.00002 0.00000 -0.00000 -0.00149 0.00036 25 3S -0.00523 0.00000 0.00000 0.00131 -0.01316 26 3PX 0.00000 -0.00314 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.00314 0.00000 -0.00000 28 3PZ 0.00131 0.00000 0.00000 0.08865 -0.01071 29 4S -0.01316 -0.00000 -0.00000 -0.01071 -0.01289 30 4PX -0.00000 -0.01170 0.00000 0.00000 -0.00000 31 4PY -0.00000 0.00000 -0.01170 0.00000 -0.00000 32 4PZ -0.01517 0.00000 0.00000 0.05310 -0.01960 33 5XX -0.00009 0.00000 -0.00000 -0.00055 -0.00000 34 5YY -0.00009 0.00000 0.00000 -0.00055 -0.00000 35 5ZZ 0.00224 0.00000 0.00000 0.00938 0.00068 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00142 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00142 0.00000 0.00000 11 12 13 14 15 11 4PX 0.31313 12 4PY 0.00000 0.31313 13 4PZ 0.00000 0.00000 0.06695 14 5XX 0.00000 0.00000 0.00000 0.00168 15 5YY 0.00000 0.00000 0.00000 0.00056 0.00168 16 5ZZ 0.00000 0.00000 0.00000 -0.00064 -0.00064 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 20 2 Cl 1S -0.00000 -0.00000 -0.00006 -0.00000 -0.00000 21 2S 0.00000 0.00000 0.00200 0.00000 0.00000 22 2PX 0.00034 0.00000 0.00000 -0.00000 0.00000 23 2PY 0.00000 0.00034 -0.00000 0.00000 -0.00000 24 2PZ 0.00000 -0.00000 -0.00211 0.00000 0.00000 25 3S 0.00000 -0.00000 -0.01517 -0.00009 -0.00009 26 3PX -0.01170 0.00000 0.00000 0.00000 -0.00000 27 3PY 0.00000 -0.01170 0.00000 -0.00000 0.00000 28 3PZ 0.00000 0.00000 0.05310 -0.00055 -0.00055 29 4S -0.00000 -0.00000 -0.01960 -0.00000 -0.00000 30 4PX -0.02387 0.00000 -0.00000 -0.00000 -0.00000 31 4PY 0.00000 -0.02387 -0.00000 -0.00000 -0.00000 32 4PZ -0.00000 -0.00000 0.02591 -0.00132 -0.00132 33 5XX 0.00000 -0.00000 -0.00132 0.00000 0.00000 34 5YY 0.00000 -0.00000 -0.00132 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00701 -0.00004 -0.00004 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00195 0.00000 0.00000 0.00000 -0.00000 38 5YZ 0.00000 0.00195 0.00000 -0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00995 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00246 19 5YZ 0.00000 -0.00000 0.00000 0.00246 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16119 21 2S -0.00003 0.00000 -0.00000 -0.00000 -0.16555 22 2PX -0.00000 -0.00000 -0.00000 0.00000 0.00000 23 2PY -0.00000 -0.00000 0.00000 -0.00000 0.00000 24 2PZ -0.00007 0.00000 -0.00000 -0.00000 0.00000 25 3S 0.00224 0.00000 0.00000 0.00000 0.00061 26 3PX 0.00000 0.00000 0.00142 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00142 0.00000 28 3PZ 0.00938 0.00000 0.00000 0.00000 0.00000 29 4S 0.00068 0.00000 0.00000 0.00000 0.00234 30 4PX 0.00000 0.00000 0.00195 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00195 0.00000 32 4PZ 0.00701 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00004 0.00000 0.00000 -0.00000 0.00006 34 5YY -0.00004 0.00000 -0.00000 0.00000 0.00006 35 5ZZ 0.00117 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 -0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00007 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00007 0.00000 21 22 23 24 25 21 2S 2.39507 22 2PX 0.00000 2.13499 23 2PY 0.00000 0.00000 2.13499 24 2PZ 0.00000 0.00000 0.00000 2.05202 25 3S -0.15849 0.00000 0.00000 0.00000 1.28717 26 3PX 0.00000 -0.12484 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12484 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05482 0.00000 29 4S -0.07338 0.00000 0.00000 0.00000 0.43750 30 4PX 0.00000 -0.01752 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01752 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00678 0.00000 33 5XX -0.00358 0.00000 0.00000 0.00000 -0.01703 34 5YY -0.00358 0.00000 0.00000 0.00000 -0.01703 35 5ZZ -0.00558 0.00000 0.00000 0.00000 0.00164 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13516 27 3PY 0.00000 1.13516 28 3PZ 0.00000 0.00000 0.58204 29 4S 0.00000 0.00000 0.00000 0.23158 30 4PX 0.37093 0.00000 0.00000 0.00000 0.31313 31 4PY 0.00000 0.37093 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12082 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00342 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00342 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00412 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31313 32 4PZ 0.00000 0.06695 33 5XX 0.00000 0.00000 0.00168 34 5YY 0.00000 0.00000 0.00056 0.00168 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00995 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98823 3 2PX 1.99299 4 2PY 1.99299 5 2PZ 1.98709 6 3S 1.50424 7 3PX 1.36785 8 3PY 1.36785 9 3PZ 0.78706 10 4S 0.53309 11 4PX 0.63326 12 4PY 0.63326 13 4PZ 0.22944 14 5XX -0.02438 15 5YY -0.02438 16 5ZZ 0.02096 17 5XY 0.00000 18 5XZ 0.00589 19 5YZ 0.00589 20 2 Cl 1S 1.99866 21 2S 1.98823 22 2PX 1.99299 23 2PY 1.99299 24 2PZ 1.98709 25 3S 1.50424 26 3PX 1.36785 27 3PY 1.36785 28 3PZ 0.78706 29 4S 0.53309 30 4PX 0.63326 31 4PY 0.63326 32 4PZ 0.22944 33 5XX -0.02438 34 5YY -0.02438 35 5ZZ 0.02096 36 5XY 0.00000 37 5XZ 0.00589 38 5YZ 0.00589 Condensed to atoms (all electrons): 1 2 1 Cl 16.966168 0.033832 2 Cl 0.033832 16.966168 Mulliken charges: 1 1 Cl -0.000000 2 Cl 0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.000000 2 Cl 0.000000 Electronic spatial extent (au): = 181.0063 Charge= 0.0000 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= -25.3735 YY= -25.3735 ZZ= -22.2949 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0262 YY= -1.0262 ZZ= 2.0524 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= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.7438 YYYY= -27.7438 ZZZZ= -155.7637 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2479 XXZZ= -35.5070 YYZZ= -35.5070 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.485426998241D+01 E-N=-2.336701210283D+03 KE= 9.176411885411D+02 Symmetry AG KE= 3.690211441733D+02 Symmetry B1G KE= 2.535821807296D-35 Symmetry B2G KE= 4.631177878024D+01 Symmetry B3G KE= 4.631177878024D+01 Symmetry AU KE= 7.058502436398D-35 Symmetry B1U KE= 3.649923358530D+02 Symmetry B2U KE= 4.550207547716D+01 Symmetry B3U KE= 4.550207547716D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.601852 136.907369 2 (SGG)--O -101.601851 136.907301 3 (SGU)--O -9.517085 21.549422 4 (SGG)--O -9.517072 21.550046 5 (SGU)--O -7.284669 20.532190 6 (SGG)--O -7.284667 20.544684 7 (PIG)--O -7.269274 20.556193 8 (PIG)--O -7.269274 20.556193 9 (PIU)--O -7.269251 20.559719 10 (PIU)--O -7.269251 20.559719 11 (SGG)--O -0.931600 2.934464 12 (SGU)--O -0.776097 3.507187 13 (SGG)--O -0.471430 2.574077 14 (PIU)--O -0.405932 2.191319 15 (PIU)--O -0.405932 2.191319 16 (PIG)--O -0.312750 2.599697 17 (PIG)--O -0.312750 2.599697 18 (SGU)--V -0.139589 3.055617 19 (SGG)--V 0.319340 2.227745 20 (SGU)--V 0.372219 2.656573 21 (PIU)--V 0.405870 2.779656 22 (PIU)--V 0.405870 2.779656 23 (SGG)--V 0.412179 2.081581 24 (PIG)--V 0.455329 2.585123 25 (PIG)--V 0.455329 2.585123 26 (SGU)--V 0.510003 2.277909 27 (PIU)--V 0.716138 2.497369 28 (PIU)--V 0.716138 2.497369 29 (SGG)--V 0.756064 3.131654 30 (DLTG)--V 0.818955 2.609396 31 (DLTG)--V 0.818956 2.609396 32 (DLTU)--V 0.843484 2.640721 33 (DLTU)--V 0.843486 2.640721 34 (PIG)--V 0.939244 2.784082 35 (PIG)--V 0.939244 2.784082 36 (SGU)--V 1.257346 3.066574 37 (SGG)--V 4.120044 15.015319 38 (SGU)--V 4.214536 14.943328 Total kinetic energy from orbitals= 9.176411885411D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556916/Gau-19204.EIn" output file "/scratch/webmo-13362/556916/Gau-19204.EOu" message file "/scratch/webmo-13362/556916/Gau-19204.EMs" fchk file "/scratch/webmo-13362/556916/Gau-19204.EFC" mat. el file "/scratch/webmo-13362/556916/Gau-19204.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556916/Gau-19204.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 10 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 10 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 10 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 34 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 34 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 34 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 30 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 2 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 2 to matrix element file. Write BOND TYPES from file 0 offset 0 length 2 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 2 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 2 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 2 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 2 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 2 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 8 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 2 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 2 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 2 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 2 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 2 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 2 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 2 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 2 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 6 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 6 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 741 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 741 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 741 length 741 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 741 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 1444 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 2223 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 38 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 1444 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 741 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 741 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 741 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 741 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Cl2 chlorine in water NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 Cl 1 s Cor( 1s) 2.00000 -101.40175 2 Cl 1 s Cor( 2s) 2.00000 -9.71683 3 Cl 1 s Val( 3s) 1.94355 -0.81272 4 Cl 1 s Ryd( 4s) 0.00240 0.49281 5 Cl 1 s Ryd( 5s) 0.00000 4.12482 6 Cl 1 px Cor( 2p) 2.00000 -7.26924 7 Cl 1 px Val( 3p) 1.99673 -0.35769 8 Cl 1 px Ryd( 4p) 0.00085 0.43933 9 Cl 1 py Cor( 2p) 2.00000 -7.26924 10 Cl 1 py Val( 3p) 1.99673 -0.35769 11 Cl 1 py Ryd( 4p) 0.00085 0.43933 12 Cl 1 pz Cor( 2p) 1.99999 -7.28474 13 Cl 1 pz Val( 3p) 1.04259 -0.33207 14 Cl 1 pz Ryd( 4p) 0.00358 0.45293 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83122 16 Cl 1 dxz Ryd( 3d) 0.00242 0.81729 17 Cl 1 dyz Ryd( 3d) 0.00242 0.81729 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83122 19 Cl 1 dz2 Ryd( 3d) 0.00789 0.89545 20 Cl 2 s Cor( 1s) 2.00000 -101.40175 21 Cl 2 s Cor( 2s) 2.00000 -9.71683 22 Cl 2 s Val( 3s) 1.94355 -0.81272 23 Cl 2 s Ryd( 4s) 0.00240 0.49281 24 Cl 2 s Ryd( 5s) 0.00000 4.12482 25 Cl 2 px Cor( 2p) 2.00000 -7.26924 26 Cl 2 px Val( 3p) 1.99673 -0.35769 27 Cl 2 px Ryd( 4p) 0.00085 0.43933 28 Cl 2 py Cor( 2p) 2.00000 -7.26924 29 Cl 2 py Val( 3p) 1.99673 -0.35769 30 Cl 2 py Ryd( 4p) 0.00085 0.43933 31 Cl 2 pz Cor( 2p) 1.99999 -7.28474 32 Cl 2 pz Val( 3p) 1.04259 -0.33207 33 Cl 2 pz Ryd( 4p) 0.00358 0.45293 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83122 35 Cl 2 dxz Ryd( 3d) 0.00242 0.81729 36 Cl 2 dyz Ryd( 3d) 0.00242 0.81729 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83122 38 Cl 2 dz2 Ryd( 3d) 0.00789 0.89545 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Cl 1 0.00000 9.99999 6.97960 0.02041 17.00000 Cl 2 0.00000 9.99999 6.97960 0.02041 17.00000 ==================================================================== * Total * 0.00000 19.99998 13.95920 0.04083 34.00000 Natural Population --------------------------------------------------------- Core 19.99998 ( 99.9999% of 20) Valence 13.95920 ( 99.7086% of 14) Natural Minimal Basis 33.95917 ( 99.8799% of 34) Natural Rydberg Basis 0.04083 ( 0.1201% of 34) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3s( 1.94)3p( 5.04)3d( 0.01)4p( 0.01) Cl 2 [core]3s( 1.94)3p( 5.04)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 33.99028 0.00972 10 1 0 6 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 19.99998 (100.000% of 20) Valence Lewis 13.99030 ( 99.931% of 14) ================== ============================= Total Lewis 33.99028 ( 99.971% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00972 ( 0.029% of 34) ================== ============================= Total non-Lewis 0.00972 ( 0.029% of 34) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (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 2. (2.00000) 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 3. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 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 4. (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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1)Cl 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 7. (2.00000) CR ( 2)Cl 2 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 8. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 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 9. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 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 10. (1.99999) CR ( 5)Cl 2 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99988) LP ( 1)Cl 1 s( 94.44%)p 0.06( 5.56%)d 0.00( 0.00%) 0.0000 0.0000 0.9718 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2358 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0023 12. (1.99764) 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 0.9998 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0000 13. (1.99764) 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 0.9998 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0000 0.0000 14. (1.99988) LP ( 1)Cl 2 s( 94.44%)p 0.06( 5.56%)d 0.00( 0.00%) 0.0000 0.0000 0.9718 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2358 0.0030 0.0000 0.0000 0.0000 0.0000 0.0023 15. (1.99764) LP ( 2)Cl 2 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 0.9998 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.0000 0.0000 0.0000 16. (1.99764) LP ( 3)Cl 2 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 0.9998 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.0000 0.0000 17. (2.00000) BD ( 1)Cl 1-Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.73%)p16.32( 93.50%)d 0.14( 0.78%) 0.0000 0.0000 0.2344 -0.0482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9651 0.0596 0.0000 0.0000 0.0000 0.0000 0.0881 ( 50.00%) 0.7071*Cl 2 s( 5.73%)p16.32( 93.50%)d 0.14( 0.78%) 0.0000 0.0000 0.2344 -0.0482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9651 -0.0596 0.0000 0.0000 0.0000 0.0000 0.0881 ---------------- non-Lewis ---------------------------------------------------- 18. (0.00000) BD*( 1)Cl 1-Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.73%)p16.32( 93.50%)d 0.14( 0.78%) ( 50.00%) -0.7071*Cl 2 s( 5.73%)p16.32( 93.50%)d 0.14( 0.78%) 19. (0.00236) RY ( 1)Cl 1 s( 0.00%)p 1.00( 17.45%)d 4.73( 82.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.4177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9086 0.0000 0.0000 0.0000 20. (0.00236) RY ( 2)Cl 1 s( 0.00%)p 1.00( 17.45%)d 4.73( 82.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.4177 0.0000 0.0000 0.0000 0.0000 0.0000 0.9086 0.0000 0.0000 21. (0.00013) RY ( 3)Cl 1 s( 2.92%)p 0.40( 1.17%)d32.85( 95.91%) 0.0000 0.0000 0.0242 0.1687 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0951 -0.0514 0.0000 0.0000 0.0000 0.0000 -0.9793 22. (0.00000) RY ( 4)Cl 1 s( 43.78%)p 1.23( 53.74%)d 0.06( 2.48%) 23. (0.00000) RY ( 5)Cl 1 s( 0.00%)p 1.00( 82.57%)d 0.21( 17.43%) 24. (0.00000) RY ( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY ( 7)Cl 1 s( 56.31%)p 0.76( 42.86%)d 0.01( 0.83%) 26. (0.00000) RY ( 8)Cl 1 s( 96.82%)p 0.03( 3.18%)d 0.00( 0.00%) 27. (0.00000) RY ( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY (10)Cl 1 s( 0.00%)p 1.00( 82.57%)d 0.21( 17.43%) 29. (0.00236) RY ( 1)Cl 2 s( 0.00%)p 1.00( 17.45%)d 4.73( 82.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.4177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9086 0.0000 0.0000 0.0000 30. (0.00236) RY ( 2)Cl 2 s( 0.00%)p 1.00( 17.45%)d 4.73( 82.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.4177 0.0000 0.0000 0.0000 0.0000 0.0000 0.9086 0.0000 0.0000 31. (0.00013) RY ( 3)Cl 2 s( 2.92%)p 0.40( 1.17%)d32.85( 95.91%) 0.0000 0.0000 0.0242 0.1687 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0951 0.0514 0.0000 0.0000 0.0000 0.0000 -0.9793 32. (0.00000) RY ( 4)Cl 2 s( 43.78%)p 1.23( 53.74%)d 0.06( 2.48%) 33. (0.00000) RY ( 5)Cl 2 s( 0.00%)p 1.00( 82.57%)d 0.21( 17.43%) 34. (0.00000) RY ( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY ( 7)Cl 2 s( 56.31%)p 0.76( 42.86%)d 0.01( 0.83%) 36. (0.00000) RY ( 8)Cl 2 s( 96.82%)p 0.03( 3.18%)d 0.00( 0.00%) 37. (0.00000) RY ( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY (10)Cl 2 s( 0.00%)p 1.00( 82.57%)d 0.21( 17.43%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 12. LP ( 2)Cl 1 -- -- 92.2 180.0 -- -- -- -- 13. LP ( 3)Cl 1 -- -- 92.2 270.0 -- -- -- -- 15. LP ( 2)Cl 2 -- -- 87.8 180.0 -- -- -- -- 16. LP ( 3)Cl 2 -- -- 87.8 90.0 -- -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 12. LP ( 2)Cl 1 29. RY ( 1)Cl 2 1.61 1.08 0.037 13. LP ( 3)Cl 1 30. RY ( 2)Cl 2 1.61 1.08 0.037 15. LP ( 2)Cl 2 19. RY ( 1)Cl 1 1.61 1.08 0.037 16. LP ( 3)Cl 2 20. RY ( 2)Cl 1 1.61 1.08 0.037 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (Cl2) ------ Lewis -------------------------------------- 1. CR ( 1)Cl 1 2.00000 -101.40175 2. CR ( 2)Cl 1 2.00000 -9.71683 3. CR ( 3)Cl 1 2.00000 -7.26924 4. CR ( 4)Cl 1 2.00000 -7.26924 5. CR ( 5)Cl 1 1.99999 -7.28474 6. CR ( 1)Cl 2 2.00000 -101.40175 7. CR ( 2)Cl 2 2.00000 -9.71683 8. CR ( 3)Cl 2 2.00000 -7.26924 9. CR ( 4)Cl 2 2.00000 -7.26924 10. CR ( 5)Cl 2 1.99999 -7.28474 11. LP ( 1)Cl 1 1.99988 -0.79038 12. LP ( 2)Cl 1 1.99764 -0.35807 29(v) 13. LP ( 3)Cl 1 1.99764 -0.35807 30(v) 14. LP ( 1)Cl 2 1.99988 -0.79038 15. LP ( 2)Cl 2 1.99764 -0.35807 19(v) 16. LP ( 3)Cl 2 1.99764 -0.35807 20(v) 17. BD ( 1)Cl 1-Cl 2 2.00000 -0.59865 ------ non-Lewis ---------------------------------- 18. BD*( 1)Cl 1-Cl 2 0.00000 -0.09034 19. RY ( 1)Cl 1 0.00236 0.72654 20. RY ( 2)Cl 1 0.00236 0.72654 21. RY ( 3)Cl 1 0.00013 0.81039 22. RY ( 4)Cl 1 0.00000 0.58590 23. RY ( 5)Cl 1 0.00000 0.53046 24. RY ( 6)Cl 1 0.00000 0.83122 25. RY ( 7)Cl 1 0.00000 0.69109 26. RY ( 8)Cl 1 0.00000 3.86873 27. RY ( 9)Cl 1 0.00000 0.83122 28. RY (10)Cl 1 0.00000 0.53046 29. RY ( 1)Cl 2 0.00236 0.72654 30. RY ( 2)Cl 2 0.00236 0.72654 31. RY ( 3)Cl 2 0.00013 0.81039 32. RY ( 4)Cl 2 0.00000 0.58590 33. RY ( 5)Cl 2 0.00000 0.53046 34. RY ( 6)Cl 2 0.00000 0.83122 35. RY ( 7)Cl 2 0.00000 0.69109 36. RY ( 8)Cl 2 0.00000 3.86873 37. RY ( 9)Cl 2 0.00000 0.83122 38. RY (10)Cl 2 0.00000 0.53046 ------------------------------- Total Lewis 33.99028 ( 99.9714%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00972 ( 0.0286%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 3 2 3 END BOND S 1 2 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Dih symmetry, 32 symmetry operator(s), 2 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.01679476 1 1 0 0 0 1.000 1.000 QPNRT(1/1): D(0)=0.01679476; D(w)=0.01679476; dbmax=1.000; dbrms=1.000 Timing(sec): search=0.00; Gram matrix=0.00; minimize=0.00; other=0.12 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. Cl 3 1 2. Cl 1 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 100.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. Cl t 3.0000 1.0000 c --- 1.0000 i --- 0.0000 2. Cl t 1.0000 3.0000 c 1.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. Cl 1.0000 1.0000 0.0000 8.0000 2. Cl 1.0000 1.0000 0.0000 8.0000 $NRTSTR STR ! Wgt=100.00%; rhoNL=0.00972; D(0)=0.01679 LONE 1 3 2 3 END BOND S 1 2 END END $END NBO analysis completed in 0.18 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 50623632 words (386.23 MB) Maximum scratch memory used by G16NBO was 10507 words (0.08 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556916/Gau-19204.EUF" Read unf file /scratch/webmo-13362/556916/Gau-19204.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title Cl2 chlorine in water NAtoms= 2 NBasis= 38 NBsUse= 38 ICharg= 0 Multip= 1 NE= 34 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 2 LenBuf= 4000 NRI=1 N= 2 Recovered energy= -920.350816290 dipole= 0.000000000000 -0.000000000000 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\Cl2\BESSELMAN\18-Jan-2021\0\\# N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Wate r) Geom=Connectivity\\Cl2 chlorine in water\\0,1\Cl\Cl,1,2.043066\\Ver sion=ES64L-G16RevC.01\State=1-SGG\HF=-920.3508163\RMSD=4.096e-09\Dipol e=0.,0.,0.\Quadrupole=-0.7629381,-0.7629381,1.5258761,0.,0.,0.\PG=D*H [C*(Cl1.Cl1)]\\@ The archive entry for this job was punched. PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 0 minutes 32.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 20:48:15 2021.