Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324182/Gau-6630.inp" -scrdir="/scratch/webmo-13362/324182/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6631. 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. 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 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 22-Jan-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; ----- [H2]+ ----- Symbolic Z-matrix: Charge = 1 Multiplicity = 2 H H 1 B1 Variables: B1 1.10836 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.108356 --------------------------------------------------------------------- Stoichiometry H2(1+,2) Framework group D*H[C*(H.H)] 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 1 0 0.000000 0.000000 0.554178 2 1 0 0.000000 0.000000 -0.554178 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 816.4009384 816.4009384 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 4 symmetry adapted cartesian basis functions of AG symmetry. There are 0 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 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 4 symmetry adapted basis functions of AG symmetry. There are 0 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 4 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 16 primitive gaussians, 12 cartesian basis functions 1 alpha electrons 0 beta electrons nuclear repulsion energy 0.4774433563 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. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 6.60D-02 NBF= 4 0 1 1 0 4 1 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 1 0 4 1 1 ExpMin= 1.03D-01 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 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: Alpha Orbitals: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Virtual (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 2-SGG. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=882936. 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(UB3LYP) = -0.609489397070 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0038 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Virtual (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 2-SGG. Alpha occ. eigenvalues -- -0.90054 Alpha virt. eigenvalues -- -0.43841 -0.08619 0.03150 0.59942 0.59942 Alpha virt. eigenvalues -- 0.78567 1.10178 1.10178 1.63557 1.81257 Alpha virt. eigenvalues -- 2.06990 Beta virt. eigenvalues -- -0.49118 -0.20455 0.03807 0.18890 0.88392 Beta virt. eigenvalues -- 0.88392 1.07451 1.36905 1.36905 1.98494 Beta virt. eigenvalues -- 2.17476 2.33689 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--V (SGG)--V (SGU)--V (PIU)--V Eigenvalues -- -0.90054 -0.43841 -0.08619 0.03150 0.59942 1 1 H 1S 0.20829 0.21432 -0.08722 -0.13454 0.00000 2 2S 0.36726 0.51537 -0.69671 -0.94596 0.00000 3 3S 0.06640 0.51643 0.87503 2.09260 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.64739 6 4PZ -0.04266 0.01772 0.05213 0.01826 0.00000 7 2 H 1S 0.20829 -0.21432 -0.08722 0.13454 0.00000 8 2S 0.36726 -0.51537 -0.69671 0.94596 0.00000 9 3S 0.06640 -0.51643 0.87503 -2.09260 0.00000 10 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PY 0.00000 0.00000 0.00000 0.00000 0.64739 12 4PZ 0.04266 0.01772 -0.05213 0.01826 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 0.59942 0.78567 1.10178 1.10178 1.63557 1 1 H 1S 0.00000 -0.02471 0.00000 0.00000 -0.90877 2 2S 0.00000 0.44614 0.00000 0.00000 1.14664 3 3S 0.00000 -0.27100 0.00000 0.00000 -0.99267 4 4PX 0.64739 0.00000 0.78713 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.78713 0.00000 6 4PZ 0.00000 0.61531 0.00000 0.00000 0.48184 7 2 H 1S 0.00000 -0.02471 0.00000 0.00000 0.90877 8 2S 0.00000 0.44614 0.00000 0.00000 -1.14664 9 3S 0.00000 -0.27100 0.00000 0.00000 0.99267 10 4PX 0.64739 0.00000 -0.78713 0.00000 0.00000 11 4PY 0.00000 0.00000 0.00000 -0.78713 0.00000 12 4PZ 0.00000 -0.61531 0.00000 0.00000 0.48184 11 12 (SGG)--V (SGU)--V Eigenvalues -- 1.81257 2.06990 1 1 H 1S -1.11371 -0.61679 2 2S 1.26274 1.81035 3 3S -0.51041 -0.66317 4 4PX 0.00000 0.00000 5 4PY 0.00000 0.00000 6 4PZ -0.00346 -1.21191 7 2 H 1S -1.11371 0.61679 8 2S 1.26274 -1.81035 9 3S -0.51041 0.66317 10 4PX 0.00000 0.00000 11 4PY 0.00000 0.00000 12 4PZ 0.00346 -1.21191 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--V (SGU)--V (SGG)--V (SGU)--V (PIU)--V Eigenvalues -- -0.49118 -0.20455 0.03807 0.18890 0.88392 1 1 H 1S 0.14670 0.12632 -0.07143 -0.11261 0.00000 2 2S 0.27700 0.25791 -0.83900 -1.17439 0.00000 3 3S 0.21390 1.09510 0.88282 1.91714 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.64739 6 4PZ -0.01634 0.02218 0.02371 -0.00347 0.00000 7 2 H 1S 0.14670 -0.12632 -0.07143 0.11261 0.00000 8 2S 0.27700 -0.25791 -0.83900 1.17439 0.00000 9 3S 0.21390 -1.09510 0.88282 -1.91714 0.00000 10 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PY 0.00000 0.00000 0.00000 0.00000 0.64739 12 4PZ 0.01634 0.02218 -0.02371 -0.00347 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 0.88392 1.07451 1.36905 1.36905 1.98494 1 1 H 1S 0.00000 -0.07035 0.00000 0.00000 -0.90243 2 2S 0.00000 0.43202 0.00000 0.00000 0.99007 3 3S 0.00000 -0.24139 0.00000 0.00000 -0.86057 4 4PX 0.64739 0.00000 0.78713 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.78713 0.00000 6 4PZ 0.00000 0.61800 0.00000 0.00000 0.52409 7 2 H 1S 0.00000 -0.07035 0.00000 0.00000 0.90243 8 2S 0.00000 0.43202 0.00000 0.00000 -0.99007 9 3S 0.00000 -0.24139 0.00000 0.00000 0.86057 10 4PX 0.64739 0.00000 -0.78713 0.00000 0.00000 11 4PY 0.00000 0.00000 0.00000 -0.78713 0.00000 12 4PZ 0.00000 -0.61800 0.00000 0.00000 0.52409 11 12 (SGG)--V (SGU)--V Eigenvalues -- 2.17476 2.33689 1 1 H 1S -1.12267 -0.65369 2 2S 1.20272 1.82390 3 3S -0.46973 -0.67498 4 4PX 0.00000 0.00000 5 4PY 0.00000 0.00000 6 4PZ -0.02030 -1.19431 7 2 H 1S -1.12267 0.65369 8 2S 1.20272 -1.82390 9 3S -0.46973 0.67498 10 4PX 0.00000 0.00000 11 4PY 0.00000 0.00000 12 4PZ 0.02030 -1.19431 Alpha Density Matrix: 1 2 3 4 5 1 1 H 1S 0.04339 2 2S 0.07650 0.13488 3 3S 0.01383 0.02439 0.00441 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ -0.00889 -0.01567 -0.00283 0.00000 0.00000 7 2 H 1S 0.04339 0.07650 0.01383 0.00000 0.00000 8 2S 0.07650 0.13488 0.02439 0.00000 0.00000 9 3S 0.01383 0.02439 0.00441 0.00000 0.00000 10 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PZ 0.00889 0.01567 0.00283 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.00182 7 2 H 1S -0.00889 0.04339 8 2S -0.01567 0.07650 0.13488 9 3S -0.00283 0.01383 0.02439 0.00441 10 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PZ -0.00182 0.00889 0.01567 0.00283 0.00000 11 12 11 4PY 0.00000 12 4PZ 0.00000 0.00182 Beta Density Matrix: 1 2 3 4 5 1 1 H 1S 0.00000 2 2S 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 2S 0.00000 0.00000 0.00000 0.00000 0.00000 9 3S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.00000 7 2 H 1S 0.00000 0.00000 8 2S 0.00000 0.00000 0.00000 9 3S 0.00000 0.00000 0.00000 0.00000 10 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 4PY 0.00000 12 4PZ 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.04339 2 2S 0.05404 0.13488 3 3S 0.00517 0.01924 0.00441 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 2 H 1S 0.00264 0.01737 0.00341 0.00000 0.00000 8 2S 0.01737 0.06600 0.01366 0.00000 0.00000 9 3S 0.00341 0.01366 0.00352 0.00000 0.00000 10 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PZ 0.00236 0.00560 0.00044 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.00182 7 2 H 1S 0.00236 0.04339 8 2S 0.00560 0.05404 0.13488 9 3S 0.00044 0.00517 0.01924 0.00441 10 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PZ 0.00080 0.00000 0.00000 0.00000 0.00000 11 12 11 4PY 0.00000 12 4PZ 0.00000 0.00182 Gross orbital populations: Total Alpha Beta Spin 1 1 H 1S 0.12836 0.12836 0.00000 0.12836 2 2S 0.31078 0.31078 0.00000 0.31078 3 3S 0.04984 0.04984 0.00000 0.04984 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.01102 0.01102 0.00000 0.01102 7 2 H 1S 0.12836 0.12836 0.00000 0.12836 8 2S 0.31078 0.31078 0.00000 0.31078 9 3S 0.04984 0.04984 0.00000 0.04984 10 4PX 0.00000 0.00000 0.00000 0.00000 11 4PY 0.00000 0.00000 0.00000 0.00000 12 4PZ 0.01102 0.01102 0.00000 0.01102 Condensed to atoms (all electrons): 1 2 1 H 0.341377 0.158623 2 H 0.158623 0.341377 Atomic-Atomic Spin Densities. 1 2 1 H 0.341377 0.158623 2 H 0.158623 0.341377 Mulliken charges and spin densities: 1 2 1 H 0.500000 0.500000 2 H 0.500000 0.500000 Sum of Mulliken charges = 1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 Electronic spatial extent (au): = 2.5618 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= -0.8543 YY= -0.8543 ZZ= 1.2131 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6891 YY= -0.6891 ZZ= 1.3782 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= -0.6262 YYYY= -0.6262 ZZZZ= -0.8697 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.2087 XXZZ= -0.3655 YYZZ= -0.3655 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.774433562772D-01 E-N=-1.684228567898D+00 KE= 6.071814784779D-01 Symmetry AG KE= 6.071814784779D-01 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 9.449535973574D-35 Symmetry B3G KE= 9.449535973574D-35 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 4.687933755326D-33 Symmetry B2U KE= 2.547089829215D-35 Symmetry B3U KE= 2.547089829215D-35 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -0.900538 0.607181 2 (SGU)--V -0.438405 0.789999 3 (SGG)--V -0.086188 0.464943 4 (SGU)--V 0.031504 0.696252 5 (PIU)--V 0.599417 1.675400 6 (PIU)--V 0.599417 1.675400 7 (SGG)--V 0.785668 1.897245 8 (PIG)--V 1.101781 2.170069 9 (PIG)--V 1.101781 2.170069 10 (SGU)--V 1.635568 3.477925 11 (SGG)--V 1.812571 3.885377 12 (SGU)--V 2.069903 3.304551 Orbital energies and kinetic energies (beta): 1 2 1 (SGG)--V -0.491179 0.404679 2 (SGU)--V -0.204553 0.448416 3 (SGG)--V 0.038071 0.562823 4 (SGU)--V 0.188898 0.897239 5 (PIU)--V 0.883915 1.675400 6 (PIU)--V 0.883915 1.675400 7 (SGG)--V 1.074508 1.905331 8 (PIG)--V 1.369049 2.170069 9 (PIG)--V 1.369049 2.170069 10 (SGU)--V 1.984943 3.578134 11 (SGG)--V 2.174764 3.981914 12 (SGU)--V 2.336887 3.344939 Total kinetic energy from orbitals= 6.071814784779D-01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.20108 898.78623 320.70927 299.80282 2 H(1) 0.20108 898.78623 320.70927 299.80282 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.070288 -0.070288 0.140576 2 Atom -0.070288 -0.070288 0.140576 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0703 -37.502 -13.382 -12.509 0.0000 1.0000 0.0000 1 H(1) Bbb -0.0703 -37.502 -13.382 -12.509 1.0000 0.0000 0.0000 Bcc 0.1406 75.004 26.763 25.019 0.0000 0.0000 1.0000 Baa -0.0703 -37.502 -13.382 -12.509 0.7778 0.6285 0.0000 2 H(1) Bbb -0.0703 -37.502 -13.382 -12.509 -0.6285 0.7778 0.0000 Bcc 0.1406 75.004 26.763 25.019 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Running external command "gaunbo6 R" input file "/scratch/webmo-13362/324182/Gau-6631.EIn" output file "/scratch/webmo-13362/324182/Gau-6631.EOu" message file "/scratch/webmo-13362/324182/Gau-6631.EMs" fchk file "/scratch/webmo-13362/324182/Gau-6631.EFC" mat. el file "/scratch/webmo-13362/324182/Gau-6631.EUF" Writing Wrt12E file "/scratch/webmo-13362/324182/Gau-6631.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 78 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 BETA 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 BETA MO COEFFICIENTS from file 10526 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write BETA 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 BETA SCF DENSITY MATRIX from file 10530 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. Write BETA FOCK MATRIX from file 10538 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/ /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: [H2]+ NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Spin ----------------------------------------------------- 1 H 1 s Val( 1s) 0.49779 0.49779 2 H 1 s Ryd( 2s) 0.00000 0.00000 3 H 1 s Ryd( 3s) 0.00000 0.00000 4 H 1 px Ryd( 2p) 0.00000 0.00000 5 H 1 py Ryd( 2p) 0.00000 0.00000 6 H 1 pz Ryd( 2p) 0.00221 0.00221 7 H 2 s Val( 1s) 0.49779 0.49779 8 H 2 s Ryd( 2s) 0.00000 0.00000 9 H 2 s Ryd( 3s) 0.00000 0.00000 10 H 2 px Ryd( 2p) 0.00000 0.00000 11 H 2 py Ryd( 2p) 0.00000 0.00000 12 H 2 pz Ryd( 2p) 0.00221 0.00221 Summary of Natural Population Analysis: Natural Population Natural Natural --------------------------------------------- Spin Atom No Charge Core Valence Rydberg Total Density ------------------------------------------------------------------------------- H 1 0.50000 0.00000 0.49779 0.00221 0.50000 0.50000 H 2 0.50000 0.00000 0.49779 0.00221 0.50000 0.50000 =============================================================================== * Total * 1.00000 0.00000 0.99558 0.00442 1.00000 1.00000 Natural Population --------------------------------------------------------- Valence 0.99558 ( 99.5582% of 1) Natural Minimal Basis 0.99558 ( 99.5582% of 1) Natural Rydberg Basis 0.00442 ( 0.4418% of 1) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1s( 0.50) H 2 1s( 0.50) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 H 1 s Val( 1s) 0.49779 -0.64732 2 H 1 s Ryd( 2s) 0.00000 0.05507 3 H 1 s Ryd( 3s) 0.00000 1.72437 4 H 1 px Ryd( 2p) 0.00000 0.85060 5 H 1 py Ryd( 2p) 0.00000 0.85060 6 H 1 pz Ryd( 2p) 0.00221 1.32293 7 H 2 s Val( 1s) 0.49779 -0.64732 8 H 2 s Ryd( 2s) 0.00000 0.05507 9 H 2 s Ryd( 3s) 0.00000 1.72437 10 H 2 px Ryd( 2p) 0.00000 0.85060 11 H 2 py Ryd( 2p) 0.00000 0.85060 12 H 2 pz Ryd( 2p) 0.00221 1.32293 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- H 1 0.00000 0.00000 0.49779 0.00221 0.50000 H 2 0.00000 0.00000 0.49779 0.00221 0.50000 ==================================================================== * Total * 0.00000 0.00000 0.99558 0.00442 1.00000 Natural Population --------------------------------------------------------- Valence 0.99558 ( 99.5582% of 1) Natural Minimal Basis 0.99558 ( 99.5582% of 1) Natural Rydberg Basis 0.00442 ( 0.4418% of 1) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1s( 0.50) H 2 1s( 0.50) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 1.00000 0.00000 0 1 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Valence Lewis 1.00000 (100.000% of 1) ================== ============================= Total Lewis 1.00000 (100.000% of 1) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 1) Rydberg non-Lewis 0.00000 ( 0.000% of 1) ================== ============================= Total non-Lewis 0.00000 ( 0.000% of 1) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) BD ( 1) H 1- H 2 ( 50.00%) 0.7071* H 1 s( 99.56%)p 0.00( 0.44%) 0.9978 0.0000 0.0000 0.0000 0.0000 -0.0665 ( 50.00%) 0.7071* H 2 s( 99.56%)p 0.00( 0.44%) 0.9978 0.0000 0.0000 0.0000 0.0000 0.0665 ---------------- non-Lewis ---------------------------------------------------- 2. (0.00000) BD*( 1) H 1- H 2 ( 50.00%) 0.7071* H 1 s( 99.56%)p 0.00( 0.44%) ( 50.00%) -0.7071* H 2 s( 99.56%)p 0.00( 0.44%) 3. (0.00000) RY ( 1) H 1 s(100.00%) 4. (0.00000) RY ( 2) H 1 s(100.00%) 5. (0.00000) RY ( 3) H 1 s( 0.00%)p 1.00(100.00%) 6. (0.00000) RY ( 4) H 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY ( 5) H 1 s( 0.44%)p99.99( 99.56%) 8. (0.00000) RY ( 1) H 2 s(100.00%) 9. (0.00000) RY ( 2) H 2 s(100.00%) 10. (0.00000) RY ( 3) H 2 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY ( 4) H 2 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY ( 5) H 2 s( 0.44%)p99.99( 99.56%) 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 =============================================================================== None exceeding thresholds SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 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 (H2) ------ Lewis -------------------------------------- 1. BD ( 1) H 1- H 2 1.00000 -0.90054 ------ non-Lewis ---------------------------------- 2. BD*( 1) H 1- H 2 0.00000 -0.39017 3. RY ( 1) H 1 0.00000 0.05507 4. RY ( 2) H 1 0.00000 1.72437 5. RY ( 3) H 1 0.00000 0.85060 6. RY ( 4) H 1 0.00000 0.85060 7. RY ( 5) H 1 0.00000 1.32096 8. RY ( 1) H 2 0.00000 0.05507 9. RY ( 2) H 2 0.00000 1.72437 10. RY ( 3) H 2 0.00000 0.85060 11. RY ( 4) H 2 0.00000 0.85060 12. RY ( 5) H 2 0.00000 1.32096 ------------------------------- Total Lewis 1.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 1.00000 (100.0000%) Charge unit 1 0.00000 NATURAL RESONANCE THEORY ANALYSIS, alpha spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 478323 words of 99987512 available 0 candidate reference structure(s) calculated by SR LEWIS Candidate reference structure taken from NBO search SELECT: CHOOSE has failed to calculate an acceptable set of Lewis orbitals for any of the proposed reference structures Maximum scratch memory used by NBO was 678736 words (5.18 MB) Maximum scratch memory used by G09NBO was 9166 words (0.07 MB) Read Unf file /scratch/webmo-13362/324182/Gau-6631.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title [H2]+ NAtoms= 2 NBasis= 12 NBsUse= 12 ICharg= 1 Multip= 2 NE= 1 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Recovered energy=-0.609489397070 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\UB3LYP\6-311+G(2d,p)\H2(1+,2)\ZDANOVSKAIA\22-J an-2019\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom= Connectivity\\[H2]+\\1,2\H\H,1,1.108356\\Version=EM64L-G09RevD.01\Stat e=2-SGG\HF=-0.6094894\S2=0.75\S2-1=0.\S2A=0.75\RMSD=6.831e-09\Dipole=0 .,0.,0.\Quadrupole=-0.5123423,-0.5123423,1.0246846,0.,0.,0.\PG=D*H [C* (H1.H1)]\\@ IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 0 minutes 0.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 19:28:07 2019.