Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379097/Gau-10500.inp" -scrdir="/scratch/webmo-13362/379097/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10501. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------- Cl(-1) chloride --------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Cl Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Cl(1-) Framework group OH[O(Cl)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- 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 **** There are 7 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 7 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 19 basis functions, 52 primitive gaussians, 19 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 19 RedAO= T EigKep= 5.57D-02 NBF= 7 1 1 1 0 3 3 3 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 1 1 0 3 3 3 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=900166. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -460.252233330 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -101.18571 -9.09721 -6.85522 -6.85522 -6.85522 Alpha occ. eigenvalues -- -0.43622 0.01479 0.01479 0.01479 Alpha virt. eigenvalues -- 0.64337 0.73712 0.73712 0.73712 1.22493 Alpha virt. eigenvalues -- 1.22493 1.22493 1.22493 1.22493 4.55944 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -101.18571 -9.09721 -6.85522 -6.85522 -6.85522 1 1 Cl 1S 0.99600 -0.28471 0.00000 0.00000 0.00000 2 2S 0.01516 1.02230 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99115 4 2PY 0.00000 0.00000 0.99115 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.99115 0.00000 6 3S -0.02100 0.07300 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02806 8 3PY 0.00000 0.00000 0.02806 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.02806 0.00000 10 4S 0.00156 -0.01139 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00746 12 4PY 0.00000 0.00000 -0.00746 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00746 0.00000 14 5XX 0.00756 -0.01648 0.00000 0.00000 0.00000 15 5YY 0.00756 -0.01648 0.00000 0.00000 0.00000 16 5ZZ 0.00756 -0.01648 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 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V Eigenvalues -- -0.43622 0.01479 0.01479 0.01479 0.64337 1 1 Cl 1S 0.08427 0.00000 0.00000 0.00000 -0.07544 2 2S -0.38669 0.00000 0.00000 0.00000 0.11756 3 2PX 0.00000 0.00000 -0.26783 0.00000 0.00000 4 2PY 0.00000 -0.26783 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.26783 0.00000 6 3S 0.74836 0.00000 0.00000 0.00000 -1.43064 7 3PX 0.00000 0.00000 0.66238 0.00000 0.00000 8 3PY 0.00000 0.66238 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.66238 0.00000 10 4S 0.38197 0.00000 0.00000 0.00000 1.74116 11 4PX 0.00000 0.00000 0.47768 0.00000 0.00000 12 4PY 0.00000 0.47768 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.47768 0.00000 14 5XX -0.01204 0.00000 0.00000 0.00000 -0.11157 15 5YY -0.01204 0.00000 0.00000 0.00000 -0.11157 16 5ZZ -0.01204 0.00000 0.00000 0.00000 -0.11157 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 11 12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (T2G)--V (T2G)--V Eigenvalues -- 0.73712 0.73712 0.73712 1.22493 1.22493 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 0.31800 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.31800 0.00000 0.00000 5 2PZ 0.31800 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -1.20165 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.20165 0.00000 0.00000 9 3PZ -1.20165 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 1.21013 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 1.21013 0.00000 0.00000 13 4PZ 1.21013 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 1.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 1.00000 16 17 18 19 (T2G)--V (EG)--V (EG)--V (A1G)--V Eigenvalues -- 1.22493 1.22493 1.22493 4.55944 1 1 Cl 1S 0.00000 0.00000 0.00000 0.17288 2 2S 0.00000 0.00000 0.00000 -0.80447 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 5.53582 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.06090 11 4PX 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 -0.85185 -0.52379 -2.44064 15 5YY 0.00000 -0.02770 0.99962 -2.44064 16 5ZZ 0.00000 0.87954 -0.47582 -2.44064 17 5XY 1.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16036 2 2S -0.61710 2.38969 3 2PX 0.00000 0.00000 2.10820 4 2PY 0.00000 0.00000 0.00000 2.10820 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.10820 6 3S 0.04273 -0.43015 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.29918 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.29918 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.29918 10 4S 0.07398 -0.31864 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.27066 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.27066 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.27066 14 5XX 0.02241 -0.02416 0.00000 0.00000 0.00000 15 5YY 0.02241 -0.02416 0.00000 0.00000 0.00000 16 5ZZ 0.02241 -0.02416 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 6 7 8 9 10 6 3S 1.13163 7 3PX 0.00000 0.87907 8 3PY 0.00000 0.00000 0.87907 9 3PZ 0.00000 0.00000 0.00000 0.87907 10 4S 0.56997 0.00000 0.00000 0.00000 0.29206 11 4PX 0.00000 0.63239 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.63239 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.63239 0.00000 14 5XX -0.02074 0.00000 0.00000 0.00000 -0.00880 15 5YY -0.02074 0.00000 0.00000 0.00000 -0.00880 16 5ZZ -0.02074 0.00000 0.00000 0.00000 -0.00880 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 11 12 13 14 15 11 4PX 0.45646 12 4PY 0.00000 0.45646 13 4PZ 0.00000 0.00000 0.45646 14 5XX 0.00000 0.00000 0.00000 0.00095 15 5YY 0.00000 0.00000 0.00000 0.00095 0.00095 16 5ZZ 0.00000 0.00000 0.00000 0.00095 0.00095 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 16 17 18 19 16 5ZZ 0.00095 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16036 2 2S -0.16489 2.38969 3 2PX 0.00000 0.00000 2.10820 4 2PY 0.00000 0.00000 0.00000 2.10820 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.10820 6 3S 0.00048 -0.14445 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.09736 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.09736 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09736 10 4S 0.00252 -0.08146 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01932 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01932 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01932 14 5XX 0.00006 -0.00370 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00370 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00370 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 6 7 8 9 10 6 3S 1.13163 7 3PX 0.00000 0.87907 8 3PY 0.00000 0.00000 0.87907 9 3PZ 0.00000 0.00000 0.00000 0.87907 10 4S 0.47073 0.00000 0.00000 0.00000 0.29206 11 4PX 0.00000 0.39482 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.39482 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.39482 0.00000 14 5XX -0.01506 0.00000 0.00000 0.00000 -0.00535 15 5YY -0.01506 0.00000 0.00000 0.00000 -0.00535 16 5ZZ -0.01506 0.00000 0.00000 0.00000 -0.00535 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 11 12 13 14 15 11 4PX 0.45646 12 4PY 0.00000 0.45646 13 4PZ 0.00000 0.00000 0.45646 14 5XX 0.00000 0.00000 0.00000 0.00095 15 5YY 0.00000 0.00000 0.00000 0.00032 0.00095 16 5ZZ 0.00000 0.00000 0.00000 0.00032 0.00032 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 16 17 18 19 16 5ZZ 0.00095 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 Cl 1S 1.99864 2 2S 1.98779 3 2PX 1.99152 4 2PY 1.99152 5 2PZ 1.99152 6 3S 1.41321 7 3PX 1.17652 8 3PY 1.17652 9 3PZ 1.17652 10 4S 0.66779 11 4PX 0.83196 12 4PY 0.83196 13 4PZ 0.83196 14 5XX -0.02248 15 5YY -0.02248 16 5ZZ -0.02248 17 5XY 0.00000 18 5XZ 0.00000 19 5YZ 0.00000 Condensed to atoms (all electrons): 1 1 Cl 18.000000 Mulliken charges: 1 1 Cl -1.000000 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -1.000000 Electronic spatial extent (au): = 34.9233 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6577 YY= -15.6577 ZZ= -15.6577 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.3641 YYYY= -19.3641 ZZZZ= -19.3641 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.4547 XXZZ= -6.4547 YYZZ= -6.4547 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.100524390380D+03 KE= 4.588108180153D+02 Symmetry AG KE= 3.231287552893D+02 Symmetry B1G KE= 5.703676598615D-35 Symmetry B2G KE= 2.511320293420D-35 Symmetry B3G KE= 2.511320293420D-35 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 4.522735424200D+01 Symmetry B2U KE= 4.522735424200D+01 Symmetry B3U KE= 4.522735424200D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -101.185713 136.907902 2 (A1G)--O -9.097207 21.554735 3 (T1U)--O -6.855221 20.555884 4 (T1U)--O -6.855221 20.555884 5 (T1U)--O -6.855221 20.555884 6 (A1G)--O -0.436220 3.101740 7 (T1U)--O 0.014786 2.057793 8 (T1U)--O 0.014786 2.057793 9 (T1U)--O 0.014786 2.057793 10 (A1G)--V 0.643372 2.308646 11 (T1U)--V 0.737123 2.958986 12 (T1U)--V 0.737123 2.958986 13 (T1U)--V 0.737123 2.958986 14 (T2G)--V 1.224929 2.625000 15 (T2G)--V 1.224929 2.625000 16 (T2G)--V 1.224929 2.625000 17 (EG)--V 1.224929 2.625000 18 (EG)--V 1.224929 2.625000 19 (A1G)--V 4.559441 15.068683 Total kinetic energy from orbitals= 4.588108180153D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379097/Gau-10501.EIn" output file "/scratch/webmo-13362/379097/Gau-10501.EOu" message file "/scratch/webmo-13362/379097/Gau-10501.EMs" fchk file "/scratch/webmo-13362/379097/Gau-10501.EFC" mat. el file "/scratch/webmo-13362/379097/Gau-10501.EUF" Writing Wrt12E file "/scratch/webmo-13362/379097/Gau-10501.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 190 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ Filename set to /scratch/webmo-13362/379097/Gau-10501 Job title: Cl(-1) chloride NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 Cl 1 s Val( 3s) 2.00000 -2.76857 2 Cl 1 s Cor( 2s) 2.00000 -75.32251 3 Cl 1 s Cor( 1s) 2.00000 -32.62806 4 Cl 1 s Ryd( 4s) 0.00000 1.42850 5 Cl 1 s Ryd( 5s) 0.00000 3.77431 6 Cl 1 px Val( 2p) 2.00000 -0.35834 7 Cl 1 px Cor( 3p) 2.00000 -6.48209 8 Cl 1 px Ryd( 4p) 0.00000 0.73712 9 Cl 1 py Val( 2p) 2.00000 -0.35834 10 Cl 1 py Cor( 3p) 2.00000 -6.48209 11 Cl 1 py Ryd( 4p) 0.00000 0.73712 12 Cl 1 pz Val( 2p) 2.00000 -0.35834 13 Cl 1 pz Cor( 3p) 2.00000 -6.48209 14 Cl 1 pz Ryd( 4p) 0.00000 0.73712 15 Cl 1 dxy Ryd( 3d) 0.00000 1.22493 16 Cl 1 dxz Ryd( 3d) 0.00000 1.22493 17 Cl 1 dyz Ryd( 3d) 0.00000 1.22493 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 1.22493 19 Cl 1 dz2 Ryd( 3d) 0.00000 1.22493 Population inversion found on atom Cl 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Cl 1 -1.00000 10.00000 8.00000 0.00000 18.00000 ==================================================================== * Total * -1.00000 10.00000 8.00000 0.00000 18.00000 Natural Population --------------------------------------------------------- Core 10.00000 (100.0000% of 10) Valence 8.00000 (100.0000% of 8) Natural Minimal Basis 18.00000 (100.0000% of 18) Natural Rydberg Basis 0.00000 ( 0.0000% of 18) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3s( 2.00) 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 1 1.00 18.00000 0.00000 5 0 0 4 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 10.00000 (100.000% of 10) Valence Lewis 8.00000 (100.000% of 8) ================== ============================= Total Lewis 18.00000 (100.000% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00000 ( 0.000% of 18) ================== ============================= Total non-Lewis 0.00000 ( 0.000% of 18) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1)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 2. (2.00000) CR ( 2)Cl 1 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (2.00000) 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) LP ( 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 7. (2.00000) LP ( 2)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) LP ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) LP ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 10. (0.00000) RY ( 1)Cl 1 s(100.00%) 11. (0.00000) RY ( 2)Cl 1 s( 99.82%)p 0.00( 0.00%)d 0.00( 0.18%) 12. (0.00000) RY ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY ( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY ( 7)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY ( 8)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY ( 9)Cl 1 s( 0.10%)p 0.00( 0.00%)d99.99( 99.90%) 19. (0.00000) RY (10)Cl 1 s( 0.08%)p 0.00( 0.00%)d99.99( 99.92%) 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 =============================================================================== 7. LP ( 2)Cl 1 -- -- 90.0 180.0 -- -- -- -- 8. LP ( 3)Cl 1 -- -- 90.0 270.0 -- -- -- -- 9. LP ( 4)Cl 1 -- -- 0.0 0.0 -- -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 None above threshold NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (Cl) ------ Lewis -------------------------------------- 1. CR ( 1)Cl 1 2.00000 -75.32251 2. CR ( 2)Cl 1 2.00000 -32.62806 3. CR ( 3)Cl 1 2.00000 -0.35834 4. CR ( 4)Cl 1 2.00000 -0.35834 5. CR ( 5)Cl 1 2.00000 -0.35834 6. LP ( 1)Cl 1 2.00000 -2.76857 7. LP ( 2)Cl 1 2.00000 -6.48209 8. LP ( 3)Cl 1 2.00000 -6.48209 9. LP ( 4)Cl 1 2.00000 -6.48209 ------ non-Lewis ---------------------------------- 10. RY ( 1)Cl 1 0.00000 0.98062 11. RY ( 2)Cl 1 0.00000 4.21676 12. RY ( 3)Cl 1 0.00000 0.73712 13. RY ( 4)Cl 1 0.00000 0.73712 14. RY ( 5)Cl 1 0.00000 0.73712 15. RY ( 6)Cl 1 0.00000 1.22493 16. RY ( 7)Cl 1 0.00000 1.22493 17. RY ( 8)Cl 1 0.00000 1.22493 18. RY ( 9)Cl 1 0.00000 1.22794 19. RY (10)Cl 1 0.00000 1.22735 ------------------------------- Total Lewis 18.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 1 4 END $END Maximum scratch memory used by NBO was 335604 words (2.56 MB) Maximum scratch memory used by G09NBO was 10023 words (0.08 MB) Read Unf file /scratch/webmo-13362/379097/Gau-10501.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Cl(-1) chloride NAtoms= 1 NBasis= 19 NBsUse= 19 ICharg= -1 Multip= 1 NE= 18 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 1 LenBuf= 4000 N= 1 0 0 0 0 Recovered energy= -460.252233330 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\Cl1(1-)\BESSELMAN\21-May-2019\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \Cl(-1) chloride\\-1,1\Cl\\Version=EM64L-G09RevD.01\State=1-A1G\HF=-46 0.2522333\RMSD=5.993e-09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\ PG=OH [O(Cl1)]\\@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 0 minutes 13.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 07:02:14 2019.