Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254272/Gau-3509.inp" -scrdir="/scratch/webmo-13362/254272/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3510. 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 13-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=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=2/1,7; 99/5=1,9=1/99; --- HNa --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Na H 1 B1 Variables: B1 1.88464 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.884638 --------------------------------------------------------------------- Stoichiometry HNa Framework group C*V[C*(HNa)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 0.157053 2 1 0 0.000000 0.000000 -1.727585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 147.3700598 147.3700598 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 0.9993200000D+04 0.1937659277D-02 0.1499890000D+04 0.1480699448D-01 0.3419510000D+03 0.7270547288D-01 0.9467960000D+02 0.2526289058D+00 0.2973450000D+02 0.4932418160D+00 0.1000630000D+02 0.3131688832D+00 SP 6 1.00 0.000000000000 0.1509630000D+03 -0.3542083504D-02 0.5001659710D-02 0.3558780000D+02 -0.4395884348D-01 0.3551089794D-01 0.1116830000D+02 -0.1097521086D+00 0.1428249917D+00 0.3902010000D+01 0.1873981854D+00 0.3386199803D+00 0.1381770000D+01 0.6466996397D+00 0.4515789738D+00 0.4663820000D+00 0.3060583027D+00 0.2732709841D+00 SP 3 1.00 0.000000000000 0.4979660000D+00 -0.2485031593D+00 -0.2302250043D-01 0.8435290000D-01 -0.1317040844D+00 0.9503590176D+00 0.6663500000D-01 0.1233520791D+01 0.5985790111D-01 SP 1 1.00 0.000000000000 0.2595440000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1750000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 3.0886299090 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 21 RedAO= T EigKep= 1.92D-02 NBF= 12 1 4 4 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 ExpMin= 2.60D-02 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=907611. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -162.852569773 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (PI) (PI) (SG) (SG) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -38.48743 -2.22781 -1.15993 -1.15993 -1.15706 Alpha occ. eigenvalues -- -0.18580 Alpha virt. eigenvalues -- -0.05765 -0.00417 -0.00417 0.05683 0.07013 Alpha virt. eigenvalues -- 0.12586 0.12586 0.16767 0.34311 0.34311 Alpha virt. eigenvalues -- 0.35034 0.35034 0.46632 0.50146 1.01588 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -38.48743 -2.22781 -1.15993 -1.15993 -1.15706 1 1 Na 1S 0.99774 -0.24608 0.00000 0.00000 0.00515 2 2S 0.00958 1.02667 0.00000 0.00000 -0.02171 3 2PX 0.00000 0.00000 0.99567 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99567 0.00000 5 2PZ 0.00009 0.02062 0.00000 0.00000 0.99503 6 3S -0.00082 0.00550 0.00000 0.00000 0.00385 7 3PX 0.00000 0.00000 0.02416 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02416 0.00000 9 3PZ 0.00001 0.00115 0.00000 0.00000 0.02417 10 4S 0.00039 -0.00148 0.00000 0.00000 -0.00158 11 4PX 0.00000 0.00000 -0.00679 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00679 0.00000 13 4PZ -0.00002 -0.00035 0.00000 0.00000 -0.00684 14 5XX -0.00031 0.00038 0.00000 0.00000 -0.00170 15 5YY -0.00031 0.00038 0.00000 0.00000 -0.00170 16 5ZZ -0.00038 0.00003 0.00000 0.00000 0.00523 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00436 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00436 0.00000 20 2 H 1S 0.00027 0.00071 0.00000 0.00000 -0.00902 21 2S -0.00013 0.00046 0.00000 0.00000 -0.00106 6 7 8 9 10 O V V V V Eigenvalues -- -0.18580 -0.05765 -0.00417 -0.00417 0.05683 1 1 Na 1S 0.02562 0.02304 0.00000 0.00000 -0.00490 2 2S -0.13927 -0.13296 0.00000 0.00000 -0.07641 3 2PX 0.00000 0.00000 -0.10103 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.10103 0.00000 5 2PZ 0.08305 -0.10997 0.00000 0.00000 -0.01957 6 3S 0.28613 0.22643 0.00000 0.00000 -1.35805 7 3PX 0.00000 0.00000 0.21671 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21671 0.00000 9 3PZ -0.08990 0.27101 0.00000 0.00000 0.10835 10 4S 0.16573 0.54823 0.00000 0.00000 1.39903 11 4PX 0.00000 0.00000 0.84487 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.84487 0.00000 13 4PZ -0.07371 0.34285 0.00000 0.00000 -0.91762 14 5XX -0.01012 0.02383 0.00000 0.00000 0.25251 15 5YY -0.01012 0.02383 0.00000 0.00000 0.25251 16 5ZZ 0.04236 0.02327 0.00000 0.00000 0.16994 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.02464 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.02464 0.00000 20 2 H 1S 0.29637 -0.11810 0.00000 0.00000 -0.13032 21 2S 0.42586 -0.21326 0.00000 0.00000 -0.48265 11 12 13 14 15 V V V V V Eigenvalues -- 0.07013 0.12586 0.12586 0.16767 0.34311 1 1 Na 1S 0.02713 0.00000 0.00000 0.01380 0.00000 2 2S 0.06374 0.00000 0.00000 0.02691 0.00000 3 2PX 0.00000 -0.20909 0.00000 0.00000 0.01151 4 2PY 0.00000 0.00000 -0.20909 0.00000 0.00000 5 2PZ -0.08325 0.00000 0.00000 0.16387 0.00000 6 3S 3.08789 0.00000 0.00000 1.55607 0.00000 7 3PX 0.00000 1.35948 0.00000 0.00000 -0.09240 8 3PY 0.00000 0.00000 1.35948 0.00000 0.00000 9 3PZ 0.49975 0.00000 0.00000 -1.48647 0.00000 10 4S -1.99394 0.00000 0.00000 -0.54171 0.00000 11 4PX 0.00000 -1.06198 0.00000 0.00000 0.04708 12 4PY 0.00000 0.00000 -1.06198 0.00000 0.00000 13 4PZ -0.71931 0.00000 0.00000 0.58847 0.00000 14 5XX -0.43714 0.00000 0.00000 -0.12851 0.00000 15 5YY -0.43714 0.00000 0.00000 -0.12851 0.00000 16 5ZZ -0.45414 0.00000 0.00000 -0.37615 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.06380 0.00000 0.00000 0.99765 19 5YZ 0.00000 0.00000 0.06380 0.00000 0.00000 20 2 H 1S -0.06079 0.00000 0.00000 -0.07862 0.00000 21 2S -0.21612 0.00000 0.00000 -0.90524 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.34311 0.35034 0.35034 0.46632 0.50146 1 1 Na 1S 0.00000 0.00000 0.00000 0.00019 0.00720 2 2S 0.00000 0.00000 0.00000 0.09966 0.17901 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.01151 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.02422 0.02957 6 3S 0.00000 0.00000 0.00000 4.61197 6.10758 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.09240 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.75855 -0.79538 10 4S 0.00000 0.00000 0.00000 -1.54162 -1.64130 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.04708 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00271 0.00875 14 5XX 0.00000 0.00000 0.86603 -1.34914 -2.41125 15 5YY 0.00000 0.00000 -0.86603 -1.34914 -2.41125 16 5ZZ 0.00000 0.00000 0.00000 -2.70896 -0.95256 17 5XY 0.00000 1.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.99765 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.00000 -0.02930 0.00105 21 2S 0.00000 0.00000 0.00000 1.17762 -1.18710 21 V Eigenvalues -- 1.01588 1 1 Na 1S 0.00663 2 2S -0.10979 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 0.05816 6 3S -1.19924 7 3PX 0.00000 8 3PY 0.00000 9 3PZ 0.29001 10 4S 0.12291 11 4PX 0.00000 12 4PY 0.00000 13 4PZ 0.19618 14 5XX 0.30001 15 5YY 0.30001 16 5ZZ 0.32310 17 5XY 0.00000 18 5XZ 0.00000 19 5YZ 0.00000 20 2 H 1S -1.36866 21 2S 1.62509 Density Matrix: 1 2 3 4 5 1 1 Na 1S 2.11345 2 2S -0.49353 2.14801 3 2PX 0.00000 0.00000 1.98272 4 2PY 0.00000 0.00000 0.00000 1.98272 5 2PZ 0.00453 -0.02398 0.00000 0.00000 1.99480 6 3S 0.01036 -0.06860 0.00000 0.00000 0.05541 7 3PX 0.00000 0.00000 0.04810 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04810 0.00000 9 3PZ -0.00491 0.02635 0.00000 0.00000 0.03322 10 4S 0.00997 -0.04912 0.00000 0.00000 0.02431 11 4PX 0.00000 0.00000 -0.01352 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01352 0.00000 13 4PZ -0.00371 0.02011 0.00000 0.00000 -0.02586 14 5XX -0.00134 0.00367 0.00000 0.00000 -0.00505 15 5YY -0.00134 0.00367 0.00000 0.00000 -0.00505 16 5ZZ 0.00144 -0.01196 0.00000 0.00000 0.01745 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00868 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00868 0.00000 20 2 H 1S 0.01528 -0.08069 0.00000 0.00000 0.03131 21 2S 0.02132 -0.11762 0.00000 0.00000 0.06865 6 7 8 9 10 6 3S 0.16383 7 3PX 0.00000 0.00117 8 3PY 0.00000 0.00000 0.00117 9 3PZ -0.05124 0.00000 0.00000 0.01733 10 4S 0.09481 0.00000 0.00000 -0.02988 0.05494 11 4PX 0.00000 -0.00033 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00033 0.00000 0.00000 13 4PZ -0.04224 0.00000 0.00000 0.01292 -0.02441 14 5XX -0.00580 0.00000 0.00000 0.00174 -0.00335 15 5YY -0.00580 0.00000 0.00000 0.00174 -0.00335 16 5ZZ 0.02428 0.00000 0.00000 -0.00736 0.01402 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00021 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00021 0.00000 0.00000 20 2 H 1S 0.16954 0.00000 0.00000 -0.05372 0.09826 21 2S 0.24370 0.00000 0.00000 -0.07662 0.14116 11 12 13 14 15 11 4PX 0.00009 12 4PY 0.00000 0.00009 13 4PZ 0.00000 0.00000 0.01096 14 5XX 0.00000 0.00000 0.00152 0.00021 15 5YY 0.00000 0.00000 0.00152 0.00021 0.00021 16 5ZZ 0.00000 0.00000 -0.00632 -0.00088 -0.00088 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00006 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00006 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 -0.04357 -0.00597 -0.00597 21 2S 0.00000 0.00000 -0.06277 -0.00862 -0.00862 16 17 18 19 20 16 5ZZ 0.00364 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00004 19 5YZ 0.00000 0.00000 0.00000 0.00004 20 2 H 1S 0.02501 0.00000 0.00000 0.00000 0.17583 21 2S 0.03607 0.00000 0.00000 0.00000 0.25244 21 21 2S 0.36271 Full Mulliken population analysis: 1 2 3 4 5 1 1 Na 1S 2.11345 2 2S -0.11392 2.14801 3 2PX 0.00000 0.00000 1.98272 4 2PY 0.00000 0.00000 0.00000 1.98272 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.99480 6 3S 0.00000 -0.01106 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00899 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00899 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00621 10 4S 0.00019 -0.00934 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00078 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00078 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00149 14 5XX 0.00000 0.00046 0.00000 0.00000 0.00000 15 5YY 0.00000 0.00046 0.00000 0.00000 0.00000 16 5ZZ 0.00000 -0.00150 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 H 1S 0.00000 -0.00082 0.00000 0.00000 -0.00078 21 2S 0.00021 -0.01278 0.00000 0.00000 -0.00677 6 7 8 9 10 6 3S 0.16383 7 3PX 0.00000 0.00117 8 3PY 0.00000 0.00000 0.00117 9 3PZ 0.00000 0.00000 0.00000 0.01733 10 4S 0.08308 0.00000 0.00000 0.00000 0.05494 11 4PX 0.00000 -0.00022 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00022 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00870 0.00000 14 5XX -0.00416 0.00000 0.00000 0.00000 -0.00185 15 5YY -0.00416 0.00000 0.00000 0.00000 -0.00185 16 5ZZ 0.01742 0.00000 0.00000 0.00000 0.00775 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 H 1S 0.03402 0.00000 0.00000 0.01780 0.01546 21 2S 0.11841 0.00000 0.00000 0.04782 0.06108 11 12 13 14 15 11 4PX 0.00009 12 4PY 0.00000 0.00009 13 4PZ 0.00000 0.00000 0.01096 14 5XX 0.00000 0.00000 0.00000 0.00021 15 5YY 0.00000 0.00000 0.00000 0.00007 0.00021 16 5ZZ 0.00000 0.00000 0.00000 -0.00029 -0.00029 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 H 1S 0.00000 0.00000 0.00758 -0.00016 -0.00016 21 2S 0.00000 0.00000 0.02684 -0.00178 -0.00178 16 17 18 19 20 16 5ZZ 0.00364 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00004 19 5YZ 0.00000 0.00000 0.00000 0.00004 20 2 H 1S 0.01015 0.00000 0.00000 0.00000 0.17583 21 2S 0.02211 0.00000 0.00000 0.00000 0.16618 21 21 2S 0.36271 Gross orbital populations: 1 1 1 Na 1S 1.99992 2 2S 1.99950 3 2PX 1.99093 4 2PY 1.99093 5 2PZ 1.99197 6 3S 0.39738 7 3PX 0.00994 8 3PY 0.00994 9 3PZ 0.09785 10 4S 0.20945 11 4PX -0.00091 12 4PY -0.00091 13 4PZ 0.05259 14 5XX -0.00751 15 5YY -0.00751 16 5ZZ 0.05899 17 5XY 0.00000 18 5XZ 0.00004 19 5YZ 0.00004 20 2 H 1S 0.42511 21 2S 0.78224 Condensed to atoms (all electrons): 1 2 1 Na 10.456212 0.336440 2 H 0.336440 0.870909 Mulliken charges: 1 1 Na 0.207348 2 H -0.207348 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.000000 Electronic spatial extent (au): = 36.4954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.9667 Tot= 5.9667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1565 YY= -9.1565 ZZ= -15.1359 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9931 YY= 1.9931 ZZ= -3.9862 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 25.6243 XYY= 0.0000 XXY= 0.0000 XXZ= 6.0843 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.0843 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.2847 YYYY= -22.2847 ZZZZ= -79.2111 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4282 XXZZ= -15.2175 YYZZ= -15.2175 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.088629909028D+00 E-N=-3.966857970757D+02 KE= 1.620937856844D+02 Symmetry A1 KE= 1.387341191750D+02 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.167983325474D+01 Symmetry B2 KE= 1.167983325474D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -38.487425 56.239709 2 O -2.227806 6.846158 3 O -1.159929 5.839917 4 O -1.159929 5.839917 5 O -1.157057 5.835184 6 O -0.185799 0.446009 7 V -0.057645 0.284027 8 V -0.004170 0.137468 9 V -0.004170 0.137468 10 V 0.056834 0.166830 11 V 0.070130 0.277800 12 V 0.125863 0.497427 13 V 0.125863 0.497427 14 V 0.167673 0.525206 15 V 0.343109 0.611632 16 V 0.343109 0.611632 17 V 0.350335 0.612500 18 V 0.350342 0.612500 19 V 0.466316 0.669981 20 V 0.501459 0.694113 21 V 1.015879 2.058003 Total kinetic energy from orbitals= 1.620937856844D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: HNa Storage needed: 1527 in NPA, 2215 in NBO ( 33554404 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Na 1 S Cor( 1S) 2.00000 -38.24619 2 Na 1 S Cor( 2S) 1.99983 -2.46165 3 Na 1 S Val( 3S) 0.44416 -0.06053 4 Na 1 S Ryd( 4S) 0.00000 0.11639 5 Na 1 S Ryd( 5S) 0.00000 0.44593 6 Na 1 px Cor( 2p) 1.99996 -1.15990 7 Na 1 px Val( 3p) 0.00001 -0.00279 8 Na 1 px Ryd( 4p) 0.00000 0.12558 9 Na 1 py Cor( 2p) 1.99996 -1.15990 10 Na 1 py Val( 3p) 0.00001 -0.00279 11 Na 1 py Ryd( 4p) 0.00000 0.12558 12 Na 1 pz Cor( 2p) 1.99787 -1.15451 13 Na 1 pz Val( 3p) 0.01642 0.05043 14 Na 1 pz Ryd( 4p) 0.00000 0.15648 15 Na 1 dxy Ryd( 3d) 0.00000 0.35034 16 Na 1 dxz Ryd( 3d) 0.00004 0.34199 17 Na 1 dyz Ryd( 3d) 0.00004 0.34199 18 Na 1 dx2y2 Ryd( 3d) 0.00000 0.35034 19 Na 1 dz2 Ryd( 3d) 0.00159 0.47744 20 H 2 S Val( 1S) 1.54006 -0.14884 21 H 2 S Ryd( 2S) 0.00006 0.98760 WARNING: 1 low occupancy (<1.9990e) core orbital found on Na 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Na 1 0.54012 9.99761 0.46059 0.00168 10.45988 H 2 -0.54012 0.00000 1.54006 0.00006 1.54012 ======================================================================= * Total * 0.00000 9.99761 2.00066 0.00174 12.00000 Natural Population -------------------------------------------------------- Core 9.99761 ( 99.9761% of 10) Valence 2.00066 (100.0328% of 2) Natural Minimal Basis 11.99826 ( 99.9855% of 12) Natural Rydberg Basis 0.00174 ( 0.0145% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Na 1 [core]3S( 0.44)3p( 0.02) H 2 1S( 1.54) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 11.99761 0.00239 5 1 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on Na 1 -------------------------------------------------------- Core 9.99761 ( 99.976% of 10) Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 11.99761 ( 99.980% of 12) ----------------------------------------------------- Valence non-Lewis 0.00230 ( 0.019% of 12) Rydberg non-Lewis 0.00009 ( 0.001% of 12) ================== ============================ Total non-Lewis 0.00239 ( 0.020% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Na 1 - H 2 ( 23.02%) 0.4798*Na 1 s( 96.13%)p 0.04( 3.54%)d 0.00( 0.33%) 0.0000 0.0000 0.9804 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1881 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0578 ( 76.98%) 0.8774* H 2 s(100.00%) 1.0000 0.0000 2. (2.00000) CR ( 1)Na 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 3. (1.99983) CR ( 2)Na 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 4. (1.99996) CR ( 3)Na 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 5. (1.99996) CR ( 4)Na 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 6. (1.99787) CR ( 5)Na 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 7. (0.00011) LP*( 1)Na 1 s( 3.83%)p24.45( 93.52%)d 0.69( 2.65%) 0.0000 0.0000 0.1918 -0.0302 -0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9498 -0.1817 0.0000 0.0000 0.0000 0.0000 -0.1629 8. (0.00004) LP*( 2)Na 1 s( 0.00%)p 1.00( 15.42%)d 5.48( 84.58%) 9. (0.00004) LP*( 3)Na 1 s( 0.00%)p 1.00( 15.42%)d 5.48( 84.58%) 10. (0.00003) RY*( 1)Na 1 s( 24.01%)p 0.25( 6.01%)d 2.91( 69.98%) 11. (0.00000) RY*( 2)Na 1 s( 0.00%)p 1.00( 84.80%)d 0.18( 15.20%) 12. (0.00000) RY*( 3)Na 1 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 13. (0.00000) RY*( 4)Na 1 s( 83.04%)p 0.01( 0.96%)d 0.19( 16.00%) 14. (0.00000) RY*( 5)Na 1 s( 0.95%)p99.99( 95.52%)d 3.74( 3.53%) 15. (0.00000) RY*( 6)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7)Na 1 s( 92.05%)p 0.00( 0.45%)d 0.08( 7.50%) 17. (0.00000) RY*( 8)Na 1 s( 0.00%)p 1.00( 84.80%)d 0.18( 15.20%) 18. (0.00000) RY*( 9)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10)Na 1 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 20. (0.00006) RY*( 1) H 2 s(100.00%) 21. (0.00210) BD*( 1)Na 1 - H 2 ( 76.98%) 0.8774*Na 1 s( 96.13%)p 0.04( 3.54%)d 0.00( 0.33%) 0.0000 0.0000 0.9804 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1881 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0578 ( 23.02%) -0.4798* H 2 s(100.00%) 1.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 6. CR ( 5)Na 1 / 21. BD*( 1)Na 1 - H 2 1.54 1.16 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HNa) 1. BD ( 1)Na 1 - H 2 2.00000 -0.19423 2. CR ( 1)Na 1 2.00000 -38.24619 3. CR ( 2)Na 1 1.99983 -2.46165 4. CR ( 3)Na 1 1.99996 -1.15990 5. CR ( 4)Na 1 1.99996 -1.15990 6. CR ( 5)Na 1 1.99787 -1.15451 21(g) 7. LP*( 1)Na 1 0.00011 0.06420 8. LP*( 2)Na 1 0.00004 0.28141 9. LP*( 3)Na 1 0.00004 0.28141 10. RY*( 1)Na 1 0.00003 0.37841 11. RY*( 2)Na 1 0.00000 0.05664 12. RY*( 3)Na 1 0.00000 0.12672 13. RY*( 4)Na 1 0.00000 0.16079 14. RY*( 5)Na 1 0.00000 0.14048 15. RY*( 6)Na 1 0.00000 0.35034 16. RY*( 7)Na 1 0.00000 0.47916 17. RY*( 8)Na 1 0.00000 0.05664 18. RY*( 9)Na 1 0.00000 0.35034 19. RY*( 10)Na 1 0.00000 0.12672 20. RY*( 1) H 2 0.00006 0.98760 21. BD*( 1)Na 1 - H 2 0.00210 0.00851 ------------------------------- Total Lewis 11.99761 ( 99.9800%) Valence non-Lewis 0.00230 ( 0.0192%) Rydberg non-Lewis 0.00009 ( 0.0008%) ------------------------------- Total unit 1 12.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\H1Na1\BESSELMAN\13-Apr-2018\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\HN a\\0,1\Na\H,1,1.884638\\Version=EM64L-G09RevD.01\State=1-SG\HF=-162.85 25698\RMSD=4.634e-09\Dipole=0.,0.,-2.3474727\Quadrupole=1.481836,1.481 836,-2.963672,0.,0.,0.\PG=C*V [C*(H1Na1)]\\@ ...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 10.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 13 06:12:31 2018.