Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350906/Gau-25355.inp" -scrdir="/scratch/webmo-13362/350906/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25356. 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 21-Mar-2019 ****************************************** ---------------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water) 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=9,16=1,24=10,25=1,30=1,70=2201,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ------ HS(-1) ------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 S H 1 B1 Variables: B1 1.34765 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.347653 --------------------------------------------------------------------- Stoichiometry HS(1-) Framework group C*V[C*(HS)] 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 16 0 0.000000 0.000000 0.079274 2 1 0 0.000000 0.000000 -1.268379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 284.8094540 284.8094540 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 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 SP 6 1.00 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 SP 3 1.00 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 SP 1 1.00 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+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 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.2826523871 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 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). 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: Karplus/York (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 S 1 2.0175 1.100 0.000000 0.000000 0.079274 2 H 2 1.4430 1.100 0.000000 0.000000 -1.268379 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 3.05D-02 NBF= 12 1 4 4 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=3154340. 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= 640332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 78. Iteration 1 A*A^-1 deviation from orthogonality is 1.41D-15 for 400 34. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 78. Iteration 1 A^-1*A deviation from orthogonality is 7.39D-16 for 188 96. Error on total polarization charges = 0.02255 SCF Done: E(RHF) = -398.208085788 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0006 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 21 NBasis= 21 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 16 NOA= 4 NOB= 4 NVA= 12 NVB= 12 Fully in-core method, ICMem= 6079419. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5554627693D-02 E2= -0.1353557951D-01 alpha-beta T2 = 0.3770558939D-01 E2= -0.9028126781D-01 beta-beta T2 = 0.5554627693D-02 E2= -0.1353557951D-01 ANorm= 0.1024116617D+01 E2 = -0.1173524268D+00 EUMP2 = -0.39832543821531D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -91.84493 -8.85344 -6.53763 -6.53415 -6.53415 Alpha occ. eigenvalues -- -0.84188 -0.44876 -0.29708 -0.29708 Alpha virt. eigenvalues -- 0.24462 0.49563 0.56041 0.59334 0.59334 Alpha virt. eigenvalues -- 1.01405 1.12861 1.12861 1.14961 1.14961 Alpha virt. eigenvalues -- 1.51195 4.39676 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -91.84493 -8.85344 -6.53763 -6.53415 -6.53415 1 1 S 1S 0.99626 -0.28181 -0.00144 0.00000 0.00000 2 2S 0.01426 1.03026 0.00548 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99377 4 2PY 0.00000 0.00000 0.00000 0.99377 0.00000 5 2PZ -0.00006 -0.00442 0.99309 0.00000 0.00000 6 3S -0.01985 0.02362 -0.00346 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02066 8 3PY 0.00000 0.00000 0.00000 0.02066 0.00000 9 3PZ 0.00006 -0.00092 0.02291 0.00000 0.00000 10 4S 0.00257 -0.00633 0.00158 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00480 12 4PY 0.00000 0.00000 0.00000 -0.00480 0.00000 13 4PZ -0.00017 0.00099 -0.00635 0.00000 0.00000 14 5XX 0.00691 -0.00160 0.00124 0.00000 0.00000 15 5YY 0.00691 -0.00160 0.00124 0.00000 0.00000 16 5ZZ 0.00690 -0.00105 0.00004 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 -0.00035 19 5YZ 0.00000 0.00000 0.00000 -0.00035 0.00000 20 2 H 1S 0.00016 -0.00055 0.00126 0.00000 0.00000 21 2S -0.00034 0.00155 -0.00218 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.84188 -0.44876 -0.29708 -0.29708 0.24462 1 1 S 1S 0.06894 0.02523 0.00000 0.00000 -0.02179 2 2S -0.32684 -0.12427 0.00000 0.00000 0.10581 3 2PX 0.00000 0.00000 0.00000 -0.23912 0.00000 4 2PY 0.00000 0.00000 -0.23912 0.00000 0.00000 5 2PZ 0.04057 -0.19556 0.00000 0.00000 -0.11491 6 3S 0.60898 0.24407 0.00000 0.00000 -0.22402 7 3PX 0.00000 0.00000 0.00000 0.60815 0.00000 8 3PY 0.00000 0.00000 0.60815 0.00000 0.00000 9 3PZ -0.09471 0.48697 0.00000 0.00000 0.28769 10 4S 0.33821 0.33970 0.00000 0.00000 -0.94221 11 4PX 0.00000 0.00000 0.00000 0.52528 0.00000 12 4PY 0.00000 0.00000 0.52528 0.00000 0.00000 13 4PZ -0.00856 0.17986 0.00000 0.00000 1.30499 14 5XX -0.00920 0.02555 0.00000 0.00000 -0.04280 15 5YY -0.00920 0.02555 0.00000 0.00000 -0.04280 16 5ZZ 0.03831 -0.07562 0.00000 0.00000 0.07727 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.01042 0.00000 19 5YZ 0.00000 0.00000 -0.01042 0.00000 0.00000 20 2 H 1S 0.16803 -0.27014 0.00000 0.00000 0.14603 21 2S 0.07951 -0.34380 0.00000 0.00000 1.79767 11 12 13 14 15 V V V V V Eigenvalues -- 0.49563 0.56041 0.59334 0.59334 1.01405 1 1 S 1S -0.06409 0.02354 0.00000 0.00000 0.02253 2 2S 0.07745 -0.04237 0.00000 0.00000 -0.03549 3 2PX 0.00000 0.00000 0.00000 -0.30977 0.00000 4 2PY 0.00000 0.00000 -0.30977 0.00000 0.00000 5 2PZ -0.05248 -0.27743 0.00000 0.00000 0.14837 6 3S -1.40025 0.49249 0.00000 0.00000 0.50723 7 3PX 0.00000 0.00000 0.00000 1.23509 0.00000 8 3PY 0.00000 0.00000 1.23509 0.00000 0.00000 9 3PZ 0.24835 1.11367 0.00000 0.00000 -0.54323 10 4S 2.00455 -0.65304 0.00000 0.00000 -1.41850 11 4PX 0.00000 0.00000 0.00000 -1.20236 0.00000 12 4PY 0.00000 0.00000 -1.20236 0.00000 0.00000 13 4PZ -0.70894 -1.01895 0.00000 0.00000 1.17964 14 5XX -0.02608 0.05426 0.00000 0.00000 0.28955 15 5YY -0.02608 0.05426 0.00000 0.00000 0.28955 16 5ZZ -0.22747 -0.05680 0.00000 0.00000 -0.56240 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.01200 0.00000 19 5YZ 0.00000 0.00000 -0.01200 0.00000 0.00000 20 2 H 1S -0.20770 -0.17924 0.00000 0.00000 -0.89404 21 2S -0.47540 0.29351 0.00000 0.00000 2.01875 16 17 18 19 20 V V V V V Eigenvalues -- 1.12861 1.12861 1.14961 1.14961 1.51195 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 -0.00664 2 2S 0.00000 0.00000 0.00000 0.00000 0.04746 3 2PX -0.00587 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00587 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07095 6 3S 0.00000 0.00000 0.00000 0.00000 -0.04347 7 3PX 0.02117 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.02117 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22529 10 4S 0.00000 0.00000 0.00000 0.00000 0.04264 11 4PX -0.00895 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.00895 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01567 14 5XX 0.00000 0.00000 0.86603 0.00000 0.45560 15 5YY 0.00000 0.00000 -0.86603 0.00000 0.45560 16 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.87101 17 5XY 0.00000 0.00000 0.00000 1.00000 0.00000 18 5XZ 0.99987 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.99987 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.00000 0.00000 1.03765 21 2S 0.00000 0.00000 0.00000 0.00000 -0.59712 21 V Eigenvalues -- 4.39676 1 1 S 1S 0.16967 2 2S -0.77357 3 2PX 0.00000 4 2PY 0.00000 5 2PZ -0.00195 6 3S 6.39516 7 3PX 0.00000 8 3PY 0.00000 9 3PZ 0.00969 10 4S -0.23491 11 4PX 0.00000 12 4PY 0.00000 13 4PZ -0.05455 14 5XX -2.69739 15 5YY -2.69739 16 5ZZ -2.69523 17 5XY 0.00000 18 5XZ 0.00000 19 5YZ 0.00000 20 2 H 1S 0.05886 21 2S -0.11588 Density Matrix: 1 2 3 4 5 1 1 S 1S 2.15469 2 2S -0.60363 2.36788 3 2PX 0.00000 0.00000 2.08953 4 2PY 0.00000 0.00000 0.00000 2.08953 5 2PZ -0.00476 0.02385 0.00000 0.00000 2.05227 6 3S 0.04343 -0.41065 0.00000 0.00000 -0.05313 7 3PX 0.00000 0.00000 -0.24978 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.24978 0.00000 9 3PZ 0.01208 -0.06077 0.00000 0.00000 -0.15264 10 4S 0.07246 -0.31846 0.00000 0.00000 -0.10223 11 4PX 0.00000 0.00000 -0.26074 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.26074 0.00000 13 4PZ 0.00701 -0.03715 0.00000 0.00000 -0.08366 14 5XX 0.01468 -0.00342 0.00000 0.00000 -0.00826 15 5YY 0.01468 -0.00342 0.00000 0.00000 -0.00826 16 5ZZ 0.01581 -0.00821 0.00000 0.00000 0.03277 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00430 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00430 0.00000 20 2 H 1S 0.01017 -0.04381 0.00000 0.00000 0.12179 21 2S -0.00792 0.03663 0.00000 0.00000 0.13657 6 7 8 9 10 6 3S 0.86277 7 3PX 0.00000 0.74055 8 3PY 0.00000 0.00000 0.74055 9 3PZ 0.12215 0.00000 0.00000 0.49327 10 4S 0.57733 0.00000 0.00000 0.26687 0.45967 11 4PX 0.00000 0.63871 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.63871 0.00000 0.00000 13 4PZ 0.07747 0.00000 0.00000 0.17650 0.11638 14 5XX 0.00091 0.00000 0.00000 0.02669 0.01120 15 5YY 0.00091 0.00000 0.00000 0.02669 0.01120 16 5ZZ 0.00942 0.00000 0.00000 -0.08090 -0.02541 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.01269 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.01269 0.00000 0.00000 20 2 H 1S 0.07275 0.00000 0.00000 -0.29487 -0.06987 21 2S -0.07089 0.00000 0.00000 -0.35000 -0.17983 11 12 13 14 15 11 4PX 0.55189 12 4PY 0.00000 0.55189 13 4PZ 0.00000 0.00000 0.06493 14 5XX 0.00000 0.00000 0.00933 0.00158 15 5YY 0.00000 0.00000 0.00933 0.00158 0.00158 16 5ZZ 0.00000 0.00000 -0.02786 -0.00447 -0.00447 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.01095 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.01095 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 -0.10007 -0.01689 -0.01689 21 2S 0.00000 0.00000 -0.12500 -0.01904 -0.01904 16 17 18 19 20 16 5ZZ 0.01447 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00022 19 5YZ 0.00000 0.00000 0.00000 0.00022 20 2 H 1S 0.05374 0.00000 0.00000 0.00000 0.20243 21 2S 0.05808 0.00000 0.00000 0.00000 0.21246 21 21 2S 0.24905 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 2.15469 2 2S -0.15859 2.36788 3 2PX 0.00000 0.00000 2.08953 4 2PY 0.00000 0.00000 0.00000 2.08953 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.05227 6 3S 0.00044 -0.13257 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.07756 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.07756 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04740 10 4S 0.00234 -0.07932 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01816 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01816 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00583 14 5XX 0.00004 -0.00053 0.00000 0.00000 0.00000 15 5YY 0.00004 -0.00053 0.00000 0.00000 0.00000 16 5ZZ 0.00004 -0.00128 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 0.00002 -0.00089 0.00000 0.00000 -0.00269 21 2S -0.00011 0.00423 0.00000 0.00000 -0.00520 6 7 8 9 10 6 3S 0.86277 7 3PX 0.00000 0.74055 8 3PY 0.00000 0.00000 0.74055 9 3PZ 0.00000 0.00000 0.00000 0.49327 10 4S 0.47822 0.00000 0.00000 0.00000 0.45967 11 4PX 0.00000 0.40462 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.40462 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.11181 0.00000 14 5XX 0.00067 0.00000 0.00000 0.00000 0.00669 15 5YY 0.00067 0.00000 0.00000 0.00000 0.00669 16 5ZZ 0.00688 0.00000 0.00000 0.00000 -0.01517 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 0.01493 0.00000 0.00000 0.09995 -0.02040 21 2S -0.03219 0.00000 0.00000 0.13101 -0.11361 11 12 13 14 15 11 4PX 0.55189 12 4PY 0.00000 0.55189 13 4PZ 0.00000 0.00000 0.06493 14 5XX 0.00000 0.00000 0.00000 0.00158 15 5YY 0.00000 0.00000 0.00000 0.00053 0.00158 16 5ZZ 0.00000 0.00000 0.00000 -0.00149 -0.00149 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 0.04364 -0.00101 -0.00101 21 2S 0.00000 0.00000 0.07975 -0.00543 -0.00543 16 17 18 19 20 16 5ZZ 0.01447 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00022 19 5YZ 0.00000 0.00000 0.00000 0.00022 20 2 H 1S 0.01802 0.00000 0.00000 0.00000 0.20243 21 2S 0.02347 0.00000 0.00000 0.00000 0.13986 21 21 2S 0.24905 Gross orbital populations: 1 1 1 S 1S 1.99890 2 2S 1.99839 3 2PX 1.99382 4 2PY 1.99382 5 2PZ 1.99116 6 3S 1.19981 7 3PX 1.06761 8 3PY 1.06761 9 3PZ 0.78864 10 4S 0.72509 11 4PX 0.93835 12 4PY 0.93835 13 4PZ 0.29430 14 5XX 0.00103 15 5YY 0.00103 16 5ZZ 0.04344 17 5XY 0.00000 18 5XZ 0.00022 19 5YZ 0.00022 20 2 H 1S 0.49285 21 2S 0.46538 Condensed to atoms (all electrons): 1 2 1 S 16.814748 0.227026 2 H 0.227026 0.731200 Mulliken charges: 1 1 S -1.041774 2 H 0.041774 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.000000 Electronic spatial extent (au): = 46.4502 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2716 Tot= 1.2716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.3368 YY= -19.3368 ZZ= -15.5932 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2479 YY= -1.2479 ZZ= 2.4957 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1617 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7383 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7383 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.5639 YYYY= -30.5639 ZZZZ= -29.3971 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.1880 XXZZ= -10.2082 YYZZ= -10.2082 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.282652387106D+00 E-N=-9.664354095038D+02 KE= 3.979631974519D+02 Symmetry A1 KE= 3.216693645673D+02 Symmetry A2 KE= 4.471482056283D-51 Symmetry B1 KE= 3.814691644229D+01 Symmetry B2 KE= 3.814691644229D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -91.844926 121.019636 2 O -8.853438 18.784569 3 O -6.537629 17.580551 4 O -6.534146 17.600972 5 O -6.534146 17.600972 6 O -0.841878 2.013247 7 O -0.448763 1.436680 8 O -0.297076 1.472486 9 O -0.297076 1.472486 10 V 0.244618 0.959859 11 V 0.495628 1.712350 12 V 0.560410 2.244170 13 V 0.593340 2.460486 14 V 0.593340 2.460486 15 V 1.014055 2.330880 16 V 1.128611 2.275276 17 V 1.128611 2.275276 18 V 1.149611 2.275000 19 V 1.149611 2.275000 20 V 1.511947 2.844973 21 V 4.396759 13.045453 Total kinetic energy from orbitals= 3.979631974519D+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: HS(-1) 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 S 1 S Cor( 1S) 2.00000 -90.87563 2 S 1 S Cor( 2S) 1.99982 -9.62364 3 S 1 S Val( 3S) 1.84864 -0.87140 4 S 1 S Ryd( 4S) 0.00288 0.53005 5 S 1 S Ryd( 5S) 0.00000 4.39072 6 S 1 px Cor( 2p) 2.00000 -6.53022 7 S 1 px Val( 3p) 1.99847 -0.30026 8 S 1 px Ryd( 4p) 0.00132 0.59283 9 S 1 py Cor( 2p) 2.00000 -6.53022 10 S 1 py Val( 3p) 1.99847 -0.30026 11 S 1 py Ryd( 4p) 0.00132 0.59283 12 S 1 pz Cor( 2p) 1.99995 -6.53182 13 S 1 pz Val( 3p) 1.22179 -0.13070 14 S 1 pz Ryd( 4p) 0.00894 0.64344 15 S 1 dxy Ryd( 3d) 0.00000 1.14961 16 S 1 dxz Ryd( 3d) 0.00022 1.12838 17 S 1 dyz Ryd( 3d) 0.00022 1.12838 18 S 1 dx2y2 Ryd( 3d) 0.00000 1.14961 19 S 1 dz2 Ryd( 3d) 0.01154 1.33023 20 H 2 S Val( 1S) 0.90608 -0.02018 21 H 2 S Ryd( 2S) 0.00035 0.85573 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 -1.09357 9.99977 7.06736 0.02644 17.09357 H 2 0.09357 0.00000 0.90608 0.00035 0.90643 ======================================================================= * Total * -1.00000 9.99977 7.97345 0.02678 18.00000 Natural Population -------------------------------------------------------- Core 9.99977 ( 99.9977% of 10) Valence 7.97345 ( 99.6681% of 8) Natural Minimal Basis 17.97322 ( 99.8512% of 18) Natural Rydberg Basis 0.02678 ( 0.1488% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.85)3p( 5.22)3d( 0.01)4p( 0.01) H 2 1S( 0.91) 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 17.99964 0.00036 5 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99977 ( 99.998% of 10) Valence Lewis 7.99986 ( 99.998% of 8) ================== ============================ Total Lewis 17.99964 ( 99.998% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00036 ( 0.002% of 18) ================== ============================ Total non-Lewis 0.00036 ( 0.002% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) S 1 - H 2 ( 54.70%) 0.7396* S 1 s( 16.77%)p 4.90( 82.25%)d 0.06( 0.97%) 0.0000 0.0000 -0.4066 0.0487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9030 -0.0848 0.0000 0.0000 0.0000 0.0000 -0.0987 ( 45.30%) 0.6731* H 2 s(100.00%) -1.0000 0.0000 2. (2.00000) CR ( 1) S 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. (1.99982) CR ( 2) S 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. (2.00000) CR ( 3) S 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. (2.00000) CR ( 4) S 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. (1.99995) CR ( 5) S 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. (2.00000) LP ( 1) S 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.0000 0.0000 0.0000 8. (2.00000) LP ( 2) S 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.0000 0.0000 9. (1.99986) LP ( 3) S 1 s( 83.41%)p 0.20( 16.55%)d 0.00( 0.04%) 0.0000 0.0000 0.9132 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4061 -0.0231 0.0000 0.0000 0.0000 0.0000 -0.0209 10. (0.00001) RY*( 1) S 1 s( 4.65%)p 3.08( 14.33%)d17.43( 81.02%) 11. (0.00000) RY*( 2) S 1 s( 99.06%)p 0.00( 0.01%)d 0.01( 0.92%) 12. (0.00000) RY*( 3) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 4) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 5) S 1 s( 0.60%)p99.99( 86.78%)d21.17( 12.63%) 15. (0.00000) RY*( 6) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7) S 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 17. (0.00000) RY*( 8) S 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 18. (0.00000) RY*( 9) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10) S 1 s( 95.51%)p 0.00( 0.08%)d 0.05( 4.41%) 20. (0.00035) RY*( 1) H 2 s(100.00%) 0.0000 1.0000 21. (0.00000) BD*( 1) S 1 - H 2 ( 45.30%) 0.6731* S 1 s( 16.77%)p 4.90( 82.25%)d 0.06( 0.97%) ( 54.70%) -0.7396* H 2 s(100.00%) 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 ======================================================================================== 7. LP ( 1) S 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 2) S 1 -- -- 90.0 90.0 -- -- -- -- 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 3. CR ( 2) S 1 / 20. RY*( 1) H 2 1.31 10.48 0.105 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HS) 1. BD ( 1) S 1 - H 2 2.00000 -0.66150 2. CR ( 1) S 1 2.00000 -90.87563 3. CR ( 2) S 1 1.99982 -9.62373 20(v) 4. CR ( 3) S 1 2.00000 -6.53022 5. CR ( 4) S 1 2.00000 -6.53022 6. CR ( 5) S 1 1.99995 -6.53182 7. LP ( 1) S 1 2.00000 -0.30100 8. LP ( 2) S 1 2.00000 -0.30100 9. LP ( 3) S 1 1.99986 -0.83257 10. RY*( 1) S 1 0.00001 1.16906 11. RY*( 2) S 1 0.00000 4.35875 12. RY*( 3) S 1 0.00000 0.59341 13. RY*( 4) S 1 0.00000 0.59341 14. RY*( 5) S 1 0.00000 0.74870 15. RY*( 6) S 1 0.00000 1.14961 16. RY*( 7) S 1 0.00000 1.12854 17. RY*( 8) S 1 0.00000 1.12854 18. RY*( 9) S 1 0.00000 1.14961 19. RY*( 10) S 1 0.00000 0.57869 20. RY*( 1) H 2 0.00035 0.85573 21. BD*( 1) S 1 - H 2 0.00000 0.51111 ------------------------------- Total Lewis 17.99964 ( 99.9980%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00036 ( 0.0020%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\H1S1(1-)\ZDANOVSKAIA\21-Mar-2 019\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent =Water) Geom=Connectivity\\HS(-1)\\-1,1\S\H,1,1.347653\\Version=EM64L- G09RevD.01\State=1-SG\HF=-398.2080858\MP2=-398.3254382\RMSD=1.701e-09\ PG=C*V [C*(H1S1)]\\@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 20:18:38 2019.