Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5444. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 15-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sjs2117\Labs\IMM2\sjs S2 triplet.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------- s2 triplet ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 S 0.49696 1.30832 0. S -1.28064 1.30832 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7776 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.496957 1.308316 0.000000 2 16 0 -1.280643 1.308316 0.000000 --------------------------------------------------------------------- Stoichiometry S2(3) Framework group D*H[C*(S.S)] 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 16 0 0.000000 0.000000 0.888800 2 16 0 0.000000 0.000000 -0.888800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.0047981 10.0047981 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 15 beta electrons nuclear repulsion energy 76.2091389509 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= 38 RedAO= T EigKep= 1.85D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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: Alpha Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 3-SGG. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1164887. 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) = -796.347530801 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0026 = 0.0000 = 0.0000 = 1.0000 = 2.0044 S= 1.0015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0044, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -88.92225 -88.92224 -7.98934 -7.98900 -5.95169 Alpha occ. eigenvalues -- -5.95032 -5.95032 -5.95023 -5.95023 -5.95003 Alpha occ. eigenvalues -- -0.88543 -0.62182 -0.40987 -0.39977 -0.39977 Alpha occ. eigenvalues -- -0.23611 -0.23611 Alpha virt. eigenvalues -- 0.02619 0.18674 0.27611 0.31314 0.31314 Alpha virt. eigenvalues -- 0.34036 0.37722 0.37722 0.50868 0.53462 Alpha virt. eigenvalues -- 0.53462 0.66287 0.66287 0.75757 0.75757 Alpha virt. eigenvalues -- 0.80968 0.99906 0.99906 1.39379 3.78194 Alpha virt. eigenvalues -- 3.93573 Beta occ. eigenvalues -- -88.91625 -88.91624 -7.98356 -7.98318 -5.94849 Beta occ. eigenvalues -- -5.94682 -5.93877 -5.93877 -5.93867 -5.93867 Beta occ. eigenvalues -- -0.86004 -0.56660 -0.38386 -0.35093 -0.35093 Beta virt. eigenvalues -- -0.12793 -0.12793 0.04455 0.19293 0.29089 Beta virt. eigenvalues -- 0.32926 0.32926 0.35429 0.40293 0.40293 Beta virt. eigenvalues -- 0.52509 0.57120 0.57120 0.71814 0.71814 Beta virt. eigenvalues -- 0.81821 0.81821 0.83217 1.03078 1.03078 Beta virt. eigenvalues -- 1.41393 3.80019 3.95405 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -88.92225 -88.92224 -7.98934 -7.98900 -5.95169 1 1 S 1S 0.70435 0.70436 -0.19781 -0.19778 -0.00166 2 2S 0.01050 0.01055 0.72241 0.72275 0.00627 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00006 -0.00531 -0.00495 0.70029 6 3S -0.01743 -0.01684 0.05515 0.05700 -0.00065 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00019 -0.00005 -0.00024 -0.00257 0.02080 10 4S 0.00320 0.00180 -0.00934 -0.02082 -0.00113 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00065 -0.00005 0.00058 0.00616 -0.00646 14 5XX 0.00602 0.00600 -0.01266 -0.01243 0.00049 15 5YY 0.00602 0.00600 -0.01266 -0.01243 0.00049 16 5ZZ 0.00609 0.00595 -0.01279 -0.01129 -0.00018 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 S 1S -0.70435 0.70436 -0.19781 0.19778 -0.00166 21 2S -0.01050 0.01055 0.72241 -0.72275 0.00627 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00006 0.00531 -0.00495 -0.70029 25 3S 0.01743 -0.01684 0.05515 -0.05700 -0.00065 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00019 0.00005 0.00024 -0.00257 -0.02080 29 4S -0.00320 0.00180 -0.00934 0.02082 -0.00113 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00065 0.00005 -0.00058 0.00616 0.00646 33 5XX -0.00602 0.00600 -0.01266 0.01243 0.00049 34 5YY -0.00602 0.00600 -0.01266 0.01243 0.00049 35 5ZZ -0.00609 0.00595 -0.01279 0.01129 -0.00018 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O Eigenvalues -- -5.95032 -5.95032 -5.95023 -5.95023 -5.95003 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 -0.00151 2 2S 0.00000 0.00000 0.00000 0.00000 0.00550 3 2PX 0.00000 0.70088 0.00000 0.70071 0.00000 4 2PY 0.70088 0.00000 0.70071 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.70023 6 3S 0.00000 0.00000 0.00000 0.00000 -0.00017 7 3PX 0.00000 0.02052 0.00000 0.02154 0.00000 8 3PY 0.02052 0.00000 0.02154 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.02527 10 4S 0.00000 0.00000 0.00000 0.00000 0.00281 11 4PX 0.00000 -0.00519 0.00000 -0.00736 0.00000 12 4PY -0.00519 0.00000 -0.00736 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00717 14 5XX 0.00000 0.00000 0.00000 0.00000 0.00043 15 5YY 0.00000 0.00000 0.00000 0.00000 0.00043 16 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.00409 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00001 0.00000 -0.00087 0.00000 19 5YZ 0.00001 0.00000 -0.00087 0.00000 0.00000 20 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00151 21 2S 0.00000 0.00000 0.00000 0.00000 -0.00550 22 2PX 0.00000 0.70088 0.00000 -0.70071 0.00000 23 2PY 0.70088 0.00000 -0.70071 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.70023 25 3S 0.00000 0.00000 0.00000 0.00000 0.00017 26 3PX 0.00000 0.02052 0.00000 -0.02154 0.00000 27 3PY 0.02052 0.00000 -0.02154 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.02527 29 4S 0.00000 0.00000 0.00000 0.00000 -0.00281 30 4PX 0.00000 -0.00519 0.00000 0.00736 0.00000 31 4PY -0.00519 0.00000 0.00736 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00717 33 5XX 0.00000 0.00000 0.00000 0.00000 -0.00043 34 5YY 0.00000 0.00000 0.00000 0.00000 -0.00043 35 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00409 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00001 0.00000 -0.00087 0.00000 38 5YZ -0.00001 0.00000 -0.00087 0.00000 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.88543 -0.62182 -0.40987 -0.39977 -0.39977 1 1 S 1S 0.05435 0.05749 0.01751 0.00000 0.00000 2 2S -0.24529 -0.26233 -0.08586 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.19254 4 2PY 0.00000 0.00000 0.00000 -0.19254 0.00000 5 2PZ 0.08018 -0.05563 -0.20304 0.00000 0.00000 6 3S 0.50071 0.56513 0.16398 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.50621 8 3PY 0.00000 0.00000 0.00000 0.50621 0.00000 9 3PZ -0.17830 0.13019 0.52275 0.00000 0.00000 10 4S 0.11714 0.32733 0.21551 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.20048 12 4PY 0.00000 0.00000 0.00000 0.20048 0.00000 13 4PZ 0.00244 -0.01071 0.13772 0.00000 0.00000 14 5XX -0.01875 0.00675 0.02342 0.00000 0.00000 15 5YY -0.01875 0.00675 0.02342 0.00000 0.00000 16 5ZZ 0.03798 -0.02891 -0.05847 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 -0.05465 19 5YZ 0.00000 0.00000 0.00000 -0.05465 0.00000 20 2 S 1S 0.05435 -0.05749 0.01751 0.00000 0.00000 21 2S -0.24529 0.26233 -0.08586 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.19254 23 2PY 0.00000 0.00000 0.00000 -0.19254 0.00000 24 2PZ -0.08018 -0.05563 0.20304 0.00000 0.00000 25 3S 0.50071 -0.56513 0.16398 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.50621 27 3PY 0.00000 0.00000 0.00000 0.50621 0.00000 28 3PZ 0.17830 0.13019 -0.52275 0.00000 0.00000 29 4S 0.11714 -0.32733 0.21551 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.20048 31 4PY 0.00000 0.00000 0.00000 0.20048 0.00000 32 4PZ -0.00244 -0.01071 -0.13772 0.00000 0.00000 33 5XX -0.01875 -0.00675 0.02342 0.00000 0.00000 34 5YY -0.01875 -0.00675 0.02342 0.00000 0.00000 35 5ZZ 0.03798 0.02891 -0.05847 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.05465 38 5YZ 0.00000 0.00000 0.00000 0.05465 0.00000 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGG)--V Eigenvalues -- -0.23611 -0.23611 0.02619 0.18674 0.27611 1 1 S 1S 0.00000 0.00000 0.02556 0.03020 -0.03688 2 2S 0.00000 0.00000 -0.12277 -0.01151 0.07573 3 2PX 0.00000 -0.20382 0.00000 0.00000 0.00000 4 2PY -0.20382 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.14720 0.04557 0.12378 6 3S 0.00000 0.00000 0.27993 0.74691 -0.74094 7 3PX 0.00000 0.55826 0.00000 0.00000 0.00000 8 3PY 0.55826 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.42788 -0.28458 -0.51466 10 4S 0.00000 0.00000 1.37959 -0.63318 0.88902 11 4PX 0.00000 0.38871 0.00000 0.00000 0.00000 12 4PY 0.38871 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -1.30079 0.58069 0.69417 14 5XX 0.00000 0.00000 0.04731 -0.07555 -0.06307 15 5YY 0.00000 0.00000 0.04731 -0.07555 -0.06307 16 5ZZ 0.00000 0.00000 -0.11479 0.27210 0.06731 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.03536 0.00000 0.00000 0.00000 19 5YZ 0.03536 0.00000 0.00000 0.00000 0.00000 20 2 S 1S 0.00000 0.00000 -0.02556 0.03020 -0.03688 21 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0.00000 0.00000 0.03958 -0.04913 26 3PX 0.00000 0.01827 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.01827 0.00000 0.00000 28 3PZ 0.03958 0.00000 0.00000 0.19217 -0.02723 29 4S -0.04913 0.00000 0.00000 -0.02723 -0.03489 30 4PX 0.00000 -0.00213 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.00213 0.00000 0.00000 32 4PZ -0.02299 0.00000 0.00000 0.03387 -0.03581 33 5XX -0.00107 0.00000 0.00000 -0.00319 0.00029 34 5YY -0.00107 0.00000 0.00000 -0.00319 0.00029 35 5ZZ 0.01071 0.00000 0.00000 0.02282 -0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00907 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00907 0.00000 0.00000 11 12 13 14 15 11 4PX 0.24027 12 4PY 0.00000 0.24027 13 4PZ 0.00000 0.00000 0.04107 14 5XX 0.00000 0.00000 0.00000 0.00273 15 5YY 0.00000 0.00000 0.00000 0.00091 0.00273 16 5ZZ 0.00000 0.00000 0.00000 -0.00118 -0.00118 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 S 1S 0.00000 0.00000 -0.00015 0.00000 0.00000 21 2S 0.00000 0.00000 0.00482 0.00000 0.00000 22 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00005 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00165 0.00001 0.00001 25 3S 0.00000 0.00000 -0.02299 -0.00107 -0.00107 26 3PX -0.00213 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00213 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.03387 -0.00319 -0.00319 29 4S 0.00000 0.00000 -0.03581 0.00029 0.00029 30 4PX -0.03208 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.03208 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00656 -0.00210 -0.00210 33 5XX 0.00000 0.00000 -0.00210 0.00005 0.00002 34 5YY 0.00000 0.00000 -0.00210 0.00002 0.00005 35 5ZZ 0.00000 0.00000 0.00612 -0.00028 -0.00028 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00477 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00477 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.01188 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00917 19 5YZ 0.00000 0.00000 0.00000 0.00917 20 2 S 1S 0.00001 0.00000 0.00000 0.00000 2.15401 21 2S -0.00056 0.00000 0.00000 0.00000 -0.15807 22 2PX 0.00000 0.00000 -0.00015 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00015 0.00000 24 2PZ -0.00085 0.00000 0.00000 0.00000 0.00000 25 3S 0.01071 0.00000 0.00000 0.00000 0.00033 26 3PX 0.00000 0.00000 0.00907 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00907 0.00000 28 3PZ 0.02282 0.00000 0.00000 0.00000 0.00000 29 4S -0.00006 0.00000 0.00000 0.00000 0.00243 30 4PX 0.00000 0.00000 0.00477 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00477 0.00000 32 4PZ 0.00612 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00028 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00028 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00319 0.00000 0.00000 0.00000 0.00007 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00108 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00108 0.00000 21 22 23 24 25 21 2S 2.36079 22 2PX 0.00000 2.07782 23 2PY 0.00000 0.00000 2.07782 24 2PZ 0.00000 0.00000 0.00000 2.06303 25 3S -0.13176 0.00000 0.00000 0.00000 1.21125 26 3PX 0.00000 -0.07510 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.07510 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05909 0.00000 29 4S -0.07528 0.00000 0.00000 0.00000 0.44852 30 4PX 0.00000 -0.01229 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01229 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00533 0.00000 33 5XX -0.00459 0.00000 0.00000 0.00000 -0.01350 34 5YY -0.00459 0.00000 0.00000 0.00000 -0.01350 35 5ZZ -0.00524 0.00000 0.00000 0.00000 -0.00418 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.80049 27 3PY 0.00000 0.80049 28 3PZ 0.00000 0.00000 0.64356 29 4S 0.00000 0.00000 0.00000 0.31933 30 4PX 0.26867 0.00000 0.00000 0.00000 0.24027 31 4PY 0.00000 0.26867 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.09313 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00275 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00275 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.01686 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.24027 32 4PZ 0.00000 0.04107 33 5XX 0.00000 0.00000 0.00273 34 5YY 0.00000 0.00000 0.00091 0.00273 35 5ZZ 0.00000 0.00000 -0.00118 -0.00118 0.01188 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00917 38 5YZ 0.00000 0.00000 0.00917 Gross orbital populations: Total Alpha Beta Spin 1 1 S 1S 1.99864 0.99932 0.99932 0.00000 2 2S 1.98852 0.99435 0.99417 0.00017 3 2PX 1.98992 0.99642 0.99350 0.00293 4 2PY 1.98992 0.99642 0.99350 0.00293 5 2PZ 1.98836 0.99416 0.99420 -0.00003 6 3S 1.45767 0.72934 0.72833 0.00100 7 3PX 1.01887 0.68692 0.33195 0.35496 8 3PY 1.01887 0.68692 0.33195 0.35496 9 3PZ 0.92190 0.46095 0.46095 0.00000 10 4S 0.54353 0.27483 0.26870 0.00613 11 4PX 0.46727 0.30400 0.16327 0.14073 12 4PY 0.46727 0.30400 0.16327 0.14073 13 4PZ 0.11545 0.04830 0.06714 -0.01884 14 5XX -0.01909 -0.00418 -0.01491 0.01073 15 5YY -0.01909 -0.00418 -0.01491 0.01073 16 5ZZ 0.02410 0.00710 0.01700 -0.00990 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.02394 0.01266 0.01128 0.00138 19 5YZ 0.02394 0.01266 0.01128 0.00138 20 2 S 1S 1.99864 0.99932 0.99932 0.00000 21 2S 1.98852 0.99435 0.99417 0.00017 22 2PX 1.98992 0.99642 0.99350 0.00293 23 2PY 1.98992 0.99642 0.99350 0.00293 24 2PZ 1.98836 0.99416 0.99420 -0.00003 25 3S 1.45767 0.72934 0.72833 0.00100 26 3PX 1.01887 0.68692 0.33195 0.35496 27 3PY 1.01887 0.68692 0.33195 0.35496 28 3PZ 0.92190 0.46095 0.46095 0.00000 29 4S 0.54353 0.27483 0.26870 0.00613 30 4PX 0.46727 0.30400 0.16327 0.14073 31 4PY 0.46727 0.30400 0.16327 0.14073 32 4PZ 0.11545 0.04830 0.06714 -0.01884 33 5XX -0.01909 -0.00418 -0.01491 0.01073 34 5YY -0.01909 -0.00418 -0.01491 0.01073 35 5ZZ 0.02410 0.00710 0.01700 -0.00990 36 5XY 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.02394 0.01266 0.01128 0.00138 38 5YZ 0.02394 0.01266 0.01128 0.00138 Condensed to atoms (all electrons): 1 2 1 S 15.904280 0.095720 2 S 0.095720 15.904280 Atomic-Atomic Spin Densities. 1 2 1 S 1.456966 -0.456966 2 S -0.456966 1.456966 Mulliken charges and spin densities: 1 2 1 S 0.000000 1.000000 2 S 0.000000 1.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 S 0.000000 1.000000 2 S 0.000000 1.000000 Electronic spatial extent (au): = 146.6796 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4099 YY= -25.4099 ZZ= -25.0495 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1201 YY= -0.1201 ZZ= 0.2403 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= -32.2643 YYYY= -32.2643 ZZZZ= -144.2909 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.7548 XXZZ= -31.7182 YYZZ= -31.7182 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.620913895086D+01 E-N=-2.045263110380D+03 KE= 7.942753706692D+02 Symmetry AG KE= 3.234736844393D+02 Symmetry B1G KE= 8.240959145009D-35 Symmetry B2G KE= 3.711916104201D+01 Symmetry B3G KE= 3.711916104201D+01 Symmetry AU KE= 2.486012467116D-34 Symmetry B1U KE= 3.194570072186D+02 Symmetry B2U KE= 3.855317846364D+01 Symmetry B3U KE= 3.855317846364D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -88.922252 120.975787 2 (SGG)--O -88.922239 120.977979 3 (SGG)--O -7.989341 18.495232 4 (SGU)--O -7.988998 18.495305 5 (SGG)--O -5.951689 17.493166 6 (PIU)--O -5.950323 17.521696 7 (PIU)--O -5.950323 17.521696 8 (PIG)--O -5.950235 17.515834 9 (PIG)--O -5.950235 17.515834 10 (SGU)--O -5.950033 17.501227 11 (SGG)--O -0.885429 2.535455 12 (SGU)--O -0.621823 2.764775 13 (SGG)--O -0.409868 2.255360 14 (PIU)--O -0.399769 1.803211 15 (PIU)--O -0.399769 1.803211 16 (PIG)--O -0.236111 2.084615 17 (PIG)--O -0.236111 2.084615 18 (SGU)--V 0.026192 1.908958 19 (SGG)--V 0.186744 1.229651 20 (SGG)--V 0.276112 1.892781 21 (PIU)--V 0.313139 1.942499 22 (PIU)--V 0.313139 1.942499 23 (SGU)--V 0.340359 2.462861 24 (PIG)--V 0.377221 2.214623 25 (PIG)--V 0.377221 2.214623 26 (SGU)--V 0.508678 2.555519 27 (PIU)--V 0.534618 2.211327 28 (PIU)--V 0.534618 2.211327 29 (DLTG)--V 0.662866 2.215624 30 (DLTG)--V 0.662866 2.215624 31 (DLTU)--V 0.757574 2.337489 32 (DLTU)--V 0.757574 2.337489 33 (SGG)--V 0.809678 2.644060 34 (PIG)--V 0.999056 2.652847 35 (PIG)--V 0.999056 2.652847 36 (SGU)--V 1.393786 3.942831 37 (SGG)--V 3.781940 13.205004 38 (SGU)--V 3.935729 12.965058 Orbital energies and kinetic energies (beta): 1 2 1 (SGU)--O -88.916248 120.979163 2 (SGG)--O -88.916235 120.981335 3 (SGG)--O -7.983560 18.496309 4 (SGU)--O -7.983182 18.497228 5 (SGG)--O -5.948490 17.494476 6 (SGU)--O -5.946819 17.503389 7 (PIU)--O -5.938769 17.524629 8 (PIU)--O -5.938769 17.524629 9 (PIG)--O -5.938668 17.518711 10 (PIG)--O -5.938668 17.518711 11 (SGG)--O -0.860044 2.521117 12 (SGU)--O -0.566601 2.740134 13 (SGG)--O -0.383855 2.223257 14 (PIU)--O -0.350935 1.703642 15 (PIU)--O -0.350935 1.703642 16 (PIG)--V -0.127929 1.926537 17 (PIG)--V -0.127929 1.926537 18 (SGU)--V 0.044555 1.902194 19 (SGG)--V 0.192934 1.203453 20 (SGG)--V 0.290890 1.954245 21 (PIU)--V 0.329256 1.998117 22 (PIU)--V 0.329256 1.998117 23 (SGU)--V 0.354285 2.521727 24 (PIG)--V 0.402933 2.369349 25 (PIG)--V 0.402933 2.369349 26 (SGU)--V 0.525086 2.550515 27 (PIU)--V 0.571203 2.252345 28 (PIU)--V 0.571203 2.252345 29 (DLTG)--V 0.718141 2.215624 30 (DLTG)--V 0.718141 2.215624 31 (DLTU)--V 0.818207 2.337489 32 (DLTU)--V 0.818207 2.337489 33 (SGG)--V 0.832165 2.666850 34 (PIG)--V 1.030778 2.653322 35 (PIG)--V 1.030778 2.653322 36 (SGU)--V 1.413927 3.922394 37 (SGG)--V 3.800185 13.187645 38 (SGU)--V 3.954047 12.955579 Total kinetic energy from orbitals= 7.942753706692D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 S(33) 0.06913 11.87178 4.23615 3.96000 2 S(33) 0.06913 11.87178 4.23615 3.96000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.178096 1.178096 -2.356192 2 Atom 1.178096 1.178096 -2.356192 -------------------------------------------------------- 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 -2.3562 -96.602 -34.470 -32.223 0.0000 0.0000 1.0000 1 S(33) Bbb 1.1781 48.301 17.235 16.111 0.0000 1.0000 0.0000 Bcc 1.1781 48.301 17.235 16.111 1.0000 0.0000 0.0000 Baa -2.3562 -96.602 -34.470 -32.223 0.0000 0.0000 1.0000 2 S(33) Bbb 1.1781 48.301 17.235 16.111 -0.0005 1.0000 0.0000 Bcc 1.1781 48.301 17.235 16.111 1.0000 0.0005 0.0000 --------------------------------------------------------------------------------- ******************************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 Analyzing the SCF density Job title: s2 triplet Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 2 S 1 S Cor( 2S) 1.99966 3 S 1 S Val( 3S) 1.82220 4 S 1 S Ryd( 4S) 0.01573 5 S 1 S Ryd( 5S) 0.00000 6 S 1 px Cor( 2p) 1.99995 7 S 1 px Val( 3p) 1.48486 8 S 1 px Ryd( 4p) 0.00499 9 S 1 py Cor( 2p) 1.99995 10 S 1 py Val( 3p) 1.48486 11 S 1 py Ryd( 4p) 0.00499 12 S 1 pz Cor( 2p) 1.99980 13 S 1 pz Val( 3p) 1.13907 14 S 1 pz Ryd( 4p) 0.00859 15 S 1 dxy Ryd( 3d) 0.00000 16 S 1 dxz Ryd( 3d) 0.01020 17 S 1 dyz Ryd( 3d) 0.01020 18 S 1 dx2y2 Ryd( 3d) 0.00000 19 S 1 dz2 Ryd( 3d) 0.01495 20 S 2 S Cor( 1S) 2.00000 21 S 2 S Cor( 2S) 1.99966 22 S 2 S Val( 3S) 1.82220 23 S 2 S Ryd( 4S) 0.01573 24 S 2 S Ryd( 5S) 0.00000 25 S 2 px Cor( 2p) 1.99995 26 S 2 px Val( 3p) 1.48486 27 S 2 px Ryd( 4p) 0.00499 28 S 2 py Cor( 2p) 1.99995 29 S 2 py Val( 3p) 1.48486 30 S 2 py Ryd( 4p) 0.00499 31 S 2 pz Cor( 2p) 1.99980 32 S 2 pz Val( 3p) 1.13907 33 S 2 pz Ryd( 4p) 0.00859 34 S 2 dxy Ryd( 3d) 0.00000 35 S 2 dxz Ryd( 3d) 0.01020 36 S 2 dyz Ryd( 3d) 0.01020 37 S 2 dx2y2 Ryd( 3d) 0.00000 38 S 2 dz2 Ryd( 3d) 0.01495 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.00000 9.99937 5.93098 0.06964 16.00000 S 2 0.00000 9.99937 5.93098 0.06964 16.00000 ======================================================================= * Total * 0.00000 19.99875 11.86196 0.13929 32.00000 Natural Population -------------------------------------------------------- Core 19.99875 ( 99.9937% of 20) Valence 11.86196 ( 98.8497% of 12) Natural Minimal Basis 31.86071 ( 99.5647% of 32) Natural Rydberg Basis 0.13929 ( 0.4353% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.82)3p( 4.11)4S( 0.02)3d( 0.04)4p( 0.02) S 2 [core]3S( 1.82)3p( 4.11)4S( 0.02)3d( 0.04)4p( 0.02) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 1.00000 -88.02661 2 S 1 S Cor( 2S) 0.99984 -8.68687 3 S 1 S Val( 3S) 0.91594 -0.82236 4 S 1 S Ryd( 4S) 0.00776 0.37789 5 S 1 S Ryd( 5S) 0.00000 3.81382 6 S 1 px Cor( 2p) 0.99999 -5.94868 7 S 1 px Val( 3p) 0.99056 -0.31228 8 S 1 px Ryd( 4p) 0.00495 0.34933 9 S 1 py Cor( 2p) 0.99999 -5.94868 10 S 1 py Val( 3p) 0.99056 -0.31228 11 S 1 py Ryd( 4p) 0.00495 0.34933 12 S 1 pz Cor( 2p) 0.99990 -5.94703 13 S 1 pz Val( 3p) 0.56455 -0.26092 14 S 1 pz Ryd( 4p) 0.00444 0.36772 15 S 1 dxy Ryd( 3d) 0.00000 0.71022 16 S 1 dxz Ryd( 3d) 0.00450 0.75544 17 S 1 dyz Ryd( 3d) 0.00450 0.75544 18 S 1 dx2y2 Ryd( 3d) 0.00000 0.71022 19 S 1 dz2 Ryd( 3d) 0.00757 0.99313 20 S 2 S Cor( 1S) 1.00000 -88.02661 21 S 2 S Cor( 2S) 0.99984 -8.68687 22 S 2 S Val( 3S) 0.91594 -0.82236 23 S 2 S Ryd( 4S) 0.00776 0.37789 24 S 2 S Ryd( 5S) 0.00000 3.81382 25 S 2 px Cor( 2p) 0.99999 -5.94868 26 S 2 px Val( 3p) 0.99056 -0.31228 27 S 2 px Ryd( 4p) 0.00495 0.34933 28 S 2 py Cor( 2p) 0.99999 -5.94868 29 S 2 py Val( 3p) 0.99056 -0.31228 30 S 2 py Ryd( 4p) 0.00495 0.34933 31 S 2 pz Cor( 2p) 0.99990 -5.94703 32 S 2 pz Val( 3p) 0.56455 -0.26092 33 S 2 pz Ryd( 4p) 0.00444 0.36772 34 S 2 dxy Ryd( 3d) 0.00000 0.71022 35 S 2 dxz Ryd( 3d) 0.00450 0.75544 36 S 2 dyz Ryd( 3d) 0.00450 0.75544 37 S 2 dx2y2 Ryd( 3d) 0.00000 0.71022 38 S 2 dz2 Ryd( 3d) 0.00757 0.99313 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 -0.50000 4.99972 3.46160 0.03867 8.50000 S 2 -0.50000 4.99972 3.46160 0.03867 8.50000 ======================================================================= * Total * -1.00000 9.99945 6.92321 0.07734 17.00000 Natural Population -------------------------------------------------------- Core 9.99945 ( 99.9945% of 10) Valence 6.92321 ( 98.9030% of 7) Natural Minimal Basis 16.92266 ( 99.5450% of 17) Natural Rydberg Basis 0.07734 ( 0.4550% of 17) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 0.92)3p( 2.55)4S( 0.01)3d( 0.02)4p( 0.01) S 2 [core]3S( 0.92)3p( 2.55)4S( 0.01)3d( 0.02)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 16.96841 0.03159 10 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99945 ( 99.994% of 10) Valence Lewis 6.96896 ( 99.557% of 7) ================== ============================ Total Lewis 16.96841 ( 99.814% of 17) ----------------------------------------------------- Valence non-Lewis 0.00010 ( 0.001% of 17) Rydberg non-Lewis 0.03149 ( 0.185% of 17) ================== ============================ Total non-Lewis 0.03159 ( 0.186% of 17) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 17.78%)p 4.55( 80.88%)d 0.08( 1.34%) 0.0000 0.0000 -0.4050 0.1174 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8948 -0.0906 0.0000 0.0000 0.0000 0.0000 -0.1155 ( 50.00%) 0.7071* S 2 s( 17.78%)p 4.55( 80.88%)d 0.08( 1.34%) 0.0000 0.0000 -0.4050 0.1174 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8948 0.0906 0.0000 0.0000 0.0000 0.0000 -0.1155 2. (1.00000) 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. (0.99984) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0001 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. (0.99999) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 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. (0.99999) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99990) 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. (1.00000) CR ( 1) S 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99984) CR ( 2) S 2 s(100.00%) 0.0000 1.0000 0.0001 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 9. (0.99999) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99999) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.99990) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.99967) LP ( 1) S 1 s( 83.48%)p 0.20( 16.44%)d 0.00( 0.08%) 0.0000 -0.0001 0.9133 0.0250 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.4053 -0.0114 0.0000 0.0000 0.0000 0.0000 -0.0289 13. (0.99240) LP ( 2) S 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9991 0.0387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0190 0.0000 0.0000 0.0000 14. (0.99240) LP ( 3) S 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9991 0.0387 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0190 0.0000 0.0000 15. (0.99967) LP ( 1) S 2 s( 83.48%)p 0.20( 16.44%)d 0.00( 0.08%) 0.0000 -0.0001 0.9133 0.0250 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.4053 0.0114 0.0000 0.0000 0.0000 0.0000 -0.0289 16. (0.99240) LP ( 2) S 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9991 0.0387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.0000 0.0000 0.0000 17. (0.99240) LP ( 3) S 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9991 0.0387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.0000 0.0000 18. (0.00761) RY*( 1) S 1 s( 0.00%)p 1.00( 45.58%)d 1.19( 54.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 0.6750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7377 0.0000 0.0000 0.0000 19. (0.00761) RY*( 2) S 1 s( 0.00%)p 1.00( 45.58%)d 1.19( 54.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 0.6750 0.0000 0.0000 0.0000 0.0000 0.0000 0.7377 0.0000 0.0000 20. (0.00050) RY*( 3) S 1 s( 46.30%)p 0.96( 44.53%)d 0.20( 9.17%) 0.0000 0.0000 0.0413 0.6788 -0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1747 -0.6440 0.0000 0.0000 0.0000 0.0000 -0.3028 21. (0.00003) RY*( 4) S 1 s( 32.52%)p 0.14( 4.71%)d 1.93( 62.77%) 22. (0.00000) RY*( 5) S 1 s( 20.44%)p 2.61( 53.42%)d 1.28( 26.15%) 23. (0.00000) RY*( 6) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) S 1 s( 99.48%)p 0.00( 0.02%)d 0.00( 0.50%) 25. (0.00000) RY*( 8) S 1 s( 0.00%)p 1.00( 54.45%)d 0.84( 45.55%) 26. (0.00000) RY*( 9) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) S 1 s( 0.00%)p 1.00( 54.45%)d 0.84( 45.55%) 28. (0.00761) RY*( 1) S 2 s( 0.00%)p 1.00( 45.58%)d 1.19( 54.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 -0.6750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7377 0.0000 0.0000 0.0000 29. (0.00761) RY*( 2) S 2 s( 0.00%)p 1.00( 45.58%)d 1.19( 54.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 -0.6750 0.0000 0.0000 0.0000 0.0000 0.0000 0.7377 0.0000 0.0000 30. (0.00050) RY*( 3) S 2 s( 46.30%)p 0.96( 44.53%)d 0.20( 9.17%) 0.0000 0.0000 0.0413 0.6788 -0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1747 0.6440 0.0000 0.0000 0.0000 0.0000 -0.3028 31. (0.00003) RY*( 4) S 2 s( 32.52%)p 0.14( 4.71%)d 1.93( 62.77%) 32. (0.00000) RY*( 5) S 2 s( 20.44%)p 2.61( 53.42%)d 1.28( 26.15%) 33. (0.00000) RY*( 6) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7) S 2 s( 99.48%)p 0.00( 0.02%)d 0.00( 0.50%) 35. (0.00000) RY*( 8) S 2 s( 0.00%)p 1.00( 54.45%)d 0.84( 45.55%) 36. (0.00000) RY*( 9) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10) S 2 s( 0.00%)p 1.00( 54.45%)d 0.84( 45.55%) 38. (0.00010) BD*( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 17.78%)p 4.55( 80.88%)d 0.08( 1.34%) 0.0000 0.0000 -0.4050 0.1174 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8948 -0.0906 0.0000 0.0000 0.0000 0.0000 -0.1155 ( 50.00%) -0.7071* S 2 s( 17.78%)p 4.55( 80.88%)d 0.08( 1.34%) 0.0000 0.0000 -0.4050 0.1174 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8948 0.0906 0.0000 0.0000 0.0000 0.0000 -0.1155 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 ======================================================================================== 13. LP ( 2) S 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3) S 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2) S 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3) S 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 / 30. RY*( 3) S 2 1.10 9.03 0.126 8. CR ( 2) S 2 / 20. RY*( 3) S 1 1.10 9.03 0.126 12. LP ( 1) S 1 / 30. RY*( 3) S 2 0.60 1.11 0.032 13. LP ( 2) S 1 / 28. RY*( 1) S 2 4.03 0.83 0.073 14. LP ( 3) S 1 / 29. RY*( 2) S 2 4.03 0.83 0.073 15. LP ( 1) S 2 / 20. RY*( 3) S 1 0.60 1.11 0.032 16. LP ( 2) S 2 / 18. RY*( 1) S 1 4.03 0.83 0.073 17. LP ( 3) S 2 / 19. RY*( 2) S 1 4.03 0.83 0.073 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (S2) 1. BD ( 1) S 1 - S 2 1.00000 -0.77932 2. CR ( 1) S 1 1.00000 -88.02661 3. CR ( 2) S 1 0.99984 -8.68708 30(v) 4. CR ( 3) S 1 0.99999 -5.94866 5. CR ( 4) S 1 0.99999 -5.94866 6. CR ( 5) S 1 0.99990 -5.94703 7. CR ( 1) S 2 1.00000 -88.02661 8. CR ( 2) S 2 0.99984 -8.68708 20(v) 9. CR ( 3) S 2 0.99999 -5.94866 10. CR ( 4) S 2 0.99999 -5.94866 11. CR ( 5) S 2 0.99990 -5.94703 12. LP ( 1) S 1 0.99967 -0.76761 30(v) 13. LP ( 2) S 1 0.99240 -0.31314 28(v) 14. LP ( 3) S 1 0.99240 -0.31314 29(v) 15. LP ( 1) S 2 0.99967 -0.76761 20(v) 16. LP ( 2) S 2 0.99240 -0.31314 18(v) 17. LP ( 3) S 2 0.99240 -0.31314 19(v) 18. RY*( 1) S 1 0.00761 0.51786 19. RY*( 2) S 1 0.00761 0.51786 20. RY*( 3) S 1 0.00050 0.33813 21. RY*( 4) S 1 0.00003 0.89691 22. RY*( 5) S 1 0.00000 0.51843 23. RY*( 6) S 1 0.00000 0.71022 24. RY*( 7) S 1 0.00000 3.76334 25. RY*( 8) S 1 0.00000 0.58773 26. RY*( 9) S 1 0.00000 0.71022 27. RY*( 10) S 1 0.00000 0.58773 28. RY*( 1) S 2 0.00761 0.51786 29. RY*( 2) S 2 0.00761 0.51786 30. RY*( 3) S 2 0.00050 0.33813 31. RY*( 4) S 2 0.00003 0.89691 32. RY*( 5) S 2 0.00000 0.51843 33. RY*( 6) S 2 0.00000 0.71022 34. RY*( 7) S 2 0.00000 3.76334 35. RY*( 8) S 2 0.00000 0.58773 36. RY*( 9) S 2 0.00000 0.71022 37. RY*( 10) S 2 0.00000 0.58773 38. BD*( 1) S 1 - S 2 0.00010 0.21991 ------------------------------- Total Lewis 16.96841 ( 99.8141%) Valence non-Lewis 0.00010 ( 0.0006%) Rydberg non-Lewis 0.03149 ( 0.1853%) ------------------------------- Total unit 1 17.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 1.00000 -88.02105 2 S 1 S Cor( 2S) 0.99982 -8.68075 3 S 1 S Val( 3S) 0.90626 -0.77203 4 S 1 S Ryd( 4S) 0.00797 0.39577 5 S 1 S Ryd( 5S) 0.00000 3.83213 6 S 1 px Cor( 2p) 0.99996 -5.93715 7 S 1 px Val( 3p) 0.49430 -0.22963 8 S 1 px Ryd( 4p) 0.00004 0.36974 9 S 1 py Cor( 2p) 0.99996 -5.93715 10 S 1 py Val( 3p) 0.49430 -0.22963 11 S 1 py Ryd( 4p) 0.00004 0.36974 12 S 1 pz Cor( 2p) 0.99990 -5.94383 13 S 1 pz Val( 3p) 0.57452 -0.24719 14 S 1 pz Ryd( 4p) 0.00415 0.37172 15 S 1 dxy Ryd( 3d) 0.00000 0.76817 16 S 1 dxz Ryd( 3d) 0.00570 0.78598 17 S 1 dyz Ryd( 3d) 0.00570 0.78598 18 S 1 dx2y2 Ryd( 3d) 0.00000 0.76817 19 S 1 dz2 Ryd( 3d) 0.00738 1.01676 20 S 2 S Cor( 1S) 1.00000 -88.02105 21 S 2 S Cor( 2S) 0.99982 -8.68075 22 S 2 S Val( 3S) 0.90626 -0.77203 23 S 2 S Ryd( 4S) 0.00797 0.39577 24 S 2 S Ryd( 5S) 0.00000 3.83213 25 S 2 px Cor( 2p) 0.99996 -5.93715 26 S 2 px Val( 3p) 0.49430 -0.22963 27 S 2 px Ryd( 4p) 0.00004 0.36974 28 S 2 py Cor( 2p) 0.99996 -5.93715 29 S 2 py Val( 3p) 0.49430 -0.22963 30 S 2 py Ryd( 4p) 0.00004 0.36974 31 S 2 pz Cor( 2p) 0.99990 -5.94383 32 S 2 pz Val( 3p) 0.57452 -0.24719 33 S 2 pz Ryd( 4p) 0.00415 0.37172 34 S 2 dxy Ryd( 3d) 0.00000 0.76817 35 S 2 dxz Ryd( 3d) 0.00570 0.78598 36 S 2 dyz Ryd( 3d) 0.00570 0.78598 37 S 2 dx2y2 Ryd( 3d) 0.00000 0.76817 38 S 2 dz2 Ryd( 3d) 0.00738 1.01676 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.50000 4.99965 2.46938 0.03097 7.50000 S 2 0.50000 4.99965 2.46938 0.03097 7.50000 ======================================================================= * Total * 1.00000 9.99930 4.93876 0.06194 15.00000 Natural Population -------------------------------------------------------- Core 9.99930 ( 99.9930% of 10) Valence 4.93876 ( 98.7751% of 5) Natural Minimal Basis 14.93806 ( 99.5870% of 15) Natural Rydberg Basis 0.06194 ( 0.4130% of 15) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 0.91)3p( 1.56)4S( 0.01)3d( 0.02) S 2 [core]3S( 0.91)3p( 1.56)4S( 0.01)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 14.99807 0.00193 10 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99930 ( 99.993% of 10) Valence Lewis 4.99877 ( 99.975% of 5) ================== ============================ Total Lewis 14.99807 ( 99.987% of 15) ----------------------------------------------------- Valence non-Lewis 0.00024 ( 0.002% of 15) Rydberg non-Lewis 0.00169 ( 0.011% of 15) ================== ============================ Total non-Lewis 0.00193 ( 0.013% of 15) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9943 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1067 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* S 2 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9943 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1067 0.0000 0.0000 0.0000 2. (1.00000) BD ( 2) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9943 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1067 0.0000 0.0000 ( 50.00%) 0.7071* S 2 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9943 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.1067 0.0000 0.0000 3. (1.00000) BD ( 3) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 19.27%)p 4.12( 79.30%)d 0.07( 1.43%) 0.0000 0.0000 -0.4234 0.1158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8861 -0.0884 0.0000 0.0000 0.0000 0.0000 -0.1198 ( 50.00%) 0.7071* S 2 s( 19.27%)p 4.12( 79.30%)d 0.07( 1.43%) 0.0000 0.0000 -0.4234 0.1158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8861 0.0884 0.0000 0.0000 0.0000 0.0000 -0.1198 4. (1.00000) 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 5. (0.99982) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0001 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 6. (0.99996) 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 7. (0.99996) 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 8. (0.99990) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 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 9. (1.00000) CR ( 1) S 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99982) CR ( 2) S 2 s(100.00%) 0.0000 1.0000 0.0001 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 11. (0.99996) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.99996) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99990) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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 14. (0.99939) LP ( 1) S 1 s( 81.79%)p 0.22( 18.20%)d 0.00( 0.01%) 0.0000 -0.0001 0.9039 0.0281 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.4266 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0110 15. (0.99939) LP ( 1) S 2 s( 81.79%)p 0.22( 18.20%)d 0.00( 0.01%) 0.0000 -0.0001 0.9039 0.0281 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.4266 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0110 16. (0.00075) RY*( 1) S 1 s( 62.06%)p 0.54( 33.49%)d 0.07( 4.46%) 0.0000 0.0000 0.0489 0.7862 -0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1633 -0.5552 0.0000 0.0000 0.0000 0.0000 -0.2111 17. (0.00008) RY*( 2) S 1 s( 23.82%)p 0.58( 13.87%)d 2.62( 62.31%) 18. (0.00000) RY*( 3) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00000) RY*( 4) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 5) S 1 s( 13.11%)p 4.21( 55.15%)d 2.42( 31.74%) 21. (0.00000) RY*( 6) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*( 7) S 1 s( 0.00%)p 1.00( 1.14%)d86.77( 98.86%) 23. (0.00000) RY*( 8) S 1 s( 0.00%)p 1.00( 1.14%)d86.77( 98.86%) 24. (0.00000) RY*( 9) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(10) S 1 s( 99.95%)p 0.00( 0.00%)d 0.00( 0.04%) 26. (0.00075) RY*( 1) S 2 s( 62.06%)p 0.54( 33.49%)d 0.07( 4.46%) 0.0000 0.0000 0.0489 0.7862 -0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1633 0.5552 0.0000 0.0000 0.0000 0.0000 -0.2111 27. (0.00008) RY*( 2) S 2 s( 23.82%)p 0.58( 13.87%)d 2.62( 62.31%) 28. (0.00000) RY*( 3) S 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) RY*( 4) S 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 5) S 2 s( 13.11%)p 4.21( 55.15%)d 2.42( 31.74%) 31. (0.00000) RY*( 6) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*( 7) S 2 s( 0.00%)p 1.00( 1.14%)d86.77( 98.86%) 33. (0.00000) RY*( 8) S 2 s( 0.00%)p 1.00( 1.14%)d86.77( 98.86%) 34. (0.00000) RY*( 9) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(10) S 2 s( 99.95%)p 0.00( 0.00%)d 0.00( 0.04%) 36. (0.00006) BD*( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) ( 50.00%) -0.7071* S 2 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 37. (0.00006) BD*( 2) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) ( 50.00%) -0.7071* S 2 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 38. (0.00011) BD*( 3) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 19.27%)p 4.12( 79.30%)d 0.07( 1.43%) 0.0000 0.0000 -0.4234 0.1158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8861 -0.0884 0.0000 0.0000 0.0000 0.0000 -0.1198 ( 50.00%) -0.7071* S 2 s( 19.27%)p 4.12( 79.30%)d 0.07( 1.43%) 0.0000 0.0000 -0.4234 0.1158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8861 0.0884 0.0000 0.0000 0.0000 0.0000 -0.1198 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 ======================================================================================== 1. BD ( 1) S 1 - S 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) S 1 - S 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 5. CR ( 2) S 1 / 26. RY*( 1) S 2 0.96 9.03 0.118 10. CR ( 2) S 2 / 16. RY*( 1) S 1 0.96 9.03 0.118 14. LP ( 1) S 1 / 26. RY*( 1) S 2 0.81 1.06 0.037 15. LP ( 1) S 2 / 16. RY*( 1) S 1 0.81 1.06 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (S2) 1. BD ( 1) S 1 - S 2 1.00000 -0.35362 2. BD ( 2) S 1 - S 2 1.00000 -0.35362 3. BD ( 3) S 1 - S 2 1.00000 -0.78665 4. CR ( 1) S 1 1.00000 -88.02105 5. CR ( 2) S 1 0.99982 -8.68100 26(v) 6. CR ( 3) S 1 0.99996 -5.93715 7. CR ( 4) S 1 0.99996 -5.93715 8. CR ( 5) S 1 0.99990 -5.94383 9. CR ( 1) S 2 1.00000 -88.02105 10. CR ( 2) S 2 0.99982 -8.68100 16(v) 11. CR ( 3) S 2 0.99996 -5.93715 12. CR ( 4) S 2 0.99996 -5.93715 13. CR ( 5) S 2 0.99990 -5.94383 14. LP ( 1) S 1 0.99939 -0.70996 26(v) 15. LP ( 1) S 2 0.99939 -0.70996 16(v) 16. RY*( 1) S 1 0.00075 0.35251 17. RY*( 2) S 1 0.00008 0.82467 18. RY*( 3) S 1 0.00000 0.37029 19. RY*( 4) S 1 0.00000 0.37029 20. RY*( 5) S 1 0.00000 0.58405 21. RY*( 6) S 1 0.00000 0.76817 22. RY*( 7) S 1 0.00000 0.78033 23. RY*( 8) S 1 0.00000 0.78033 24. RY*( 9) S 1 0.00000 0.76817 25. RY*( 10) S 1 0.00000 3.81889 26. RY*( 1) S 2 0.00075 0.35251 27. RY*( 2) S 2 0.00008 0.82467 28. RY*( 3) S 2 0.00000 0.37029 29. RY*( 4) S 2 0.00000 0.37029 30. RY*( 5) S 2 0.00000 0.58405 31. RY*( 6) S 2 0.00000 0.76817 32. RY*( 7) S 2 0.00000 0.78033 33. RY*( 8) S 2 0.00000 0.78033 34. RY*( 9) S 2 0.00000 0.76817 35. RY*( 10) S 2 0.00000 3.81889 36. BD*( 1) S 1 - S 2 0.00006 -0.09545 37. BD*( 2) S 1 - S 2 0.00006 -0.09545 38. BD*( 3) S 1 - S 2 0.00011 0.24113 ------------------------------- Total Lewis 14.99807 ( 99.9872%) Valence non-Lewis 0.00024 ( 0.0016%) Rydberg non-Lewis 0.00169 ( 0.0113%) ------------------------------- Total unit 1 15.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.122559395 0.000000000 0.000000000 2 16 -0.122559395 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.122559395 RMS 0.070759700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122559395 RMS 0.122559395 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.80555 ITU= 0 Eigenvalues --- 0.80555 RFO step: Lambda=-1.82339516D-02 EMin= 8.05548279D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10520084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.55D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35918 0.12256 0.00000 0.14878 0.14878 3.50795 Item Value Threshold Converged? Maximum Force 0.122559 0.000450 NO RMS Force 0.122559 0.000300 NO Maximum Displacement 0.074388 0.001800 NO RMS Displacement 0.105201 0.001200 NO Predicted change in Energy=-9.318775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.536322 1.308316 0.000000 2 16 0 -1.320007 1.308316 0.000000 --------------------------------------------------------------------- Stoichiometry S2(3) Framework group D*H[C*(S.S)] 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 16 0 0.000000 0.000000 0.928165 2 16 0 0.000000 0.000000 -0.928165 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.1741632 9.1741632 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 15 beta electrons nuclear repulsion energy 72.9770195188 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= 38 RedAO= T EigKep= 1.97D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sjs2117\Labs\IMM2\sjs S2 triplet.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) Beta Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0045 S= 1.0015 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1164887. 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) = -796.359860782 A.U. after 11 cycles NFock= 11 Conv=0.10D-08 -V/T= 2.0029 = 0.0000 = 0.0000 = 1.0000 = 2.0046 S= 1.0015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0046, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.047685750 0.000000000 0.000000000 2 16 -0.047685750 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.047685750 RMS 0.027531380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047685750 RMS 0.047685750 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.23D-02 DEPred=-9.32D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D-01 4.4633D-01 Trust test= 1.32D+00 RLast= 1.49D-01 DXMaxT set to 4.46D-01 The second derivative matrix: R1 R1 0.50326 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.50326 RFO step: Lambda= 0.00000000D+00 EMin= 5.03262752D-01 Quartic linear search produced a step of 0.93406. Iteration 1 RMS(Cart)= 0.09826377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.25D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50795 0.04769 0.13897 0.00000 0.13897 3.64692 Item Value Threshold Converged? Maximum Force 0.047686 0.000450 NO RMS Force 0.047686 0.000300 NO Maximum Displacement 0.069483 0.001800 NO RMS Displacement 0.098264 0.001200 NO Predicted change in Energy=-1.767307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.573091 1.308316 0.000000 2 16 0 -1.356776 1.308316 0.000000 --------------------------------------------------------------------- Stoichiometry S2(3) Framework group D*H[C*(S.S)] 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 16 0 0.000000 0.000000 0.964933 2 16 0 0.000000 0.000000 -0.964933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.4883206 8.4883206 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 15 beta electrons nuclear repulsion energy 70.1962284283 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= 38 RedAO= T EigKep= 2.04D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sjs2117\Labs\IMM2\sjs S2 triplet.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) Beta Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0047 S= 1.0016 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1164887. 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) = -796.362887158 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0031 = 0.0000 = 0.0000 = 1.0000 = 2.0048 S= 1.0016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0048, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001281719 0.000000000 0.000000000 2 16 0.001281719 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281719 RMS 0.000740001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001281719 RMS 0.001281719 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.03D-03 DEPred=-1.77D-03 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 7.5063D-01 4.1690D-01 Trust test= 1.71D+00 RLast= 1.39D-01 DXMaxT set to 4.46D-01 The second derivative matrix: R1 R1 0.35237 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.35237 RFO step: Lambda= 0.00000000D+00 EMin= 3.52370245D-01 Quartic linear search produced a step of -0.03133. Iteration 1 RMS(Cart)= 0.00307816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64692 -0.00128 -0.00435 0.00000 -0.00435 3.64257 Item Value Threshold Converged? Maximum Force 0.001282 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.002177 0.001800 NO RMS Displacement 0.003078 0.001200 NO Predicted change in Energy=-2.240817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.571939 1.308316 0.000000 2 16 0 -1.355624 1.308316 0.000000 --------------------------------------------------------------------- Stoichiometry S2(3) Framework group D*H[C*(S.S)] 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 16 0 0.000000 0.000000 0.963782 2 16 0 0.000000 0.000000 -0.963782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.5086213 8.5086213 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 15 beta electrons nuclear repulsion energy 70.2801187904 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= 38 RedAO= T EigKep= 2.04D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sjs2117\Labs\IMM2\sjs S2 triplet.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) Beta Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0048 S= 1.0016 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1164887. 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(UB3LYP) = -796.362889940 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0031 = 0.0000 = 0.0000 = 1.0000 = 2.0048 S= 1.0016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0048, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005910 0.000000000 0.000000000 2 16 -0.000005910 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005910 RMS 0.000003412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005910 RMS 0.000005910 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -2.78D-06 DEPred=-2.24D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-03 DXNew= 7.5063D-01 1.3060D-02 Trust test= 1.24D+00 RLast= 4.35D-03 DXMaxT set to 4.46D-01 The second derivative matrix: R1 R1 0.29579 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.29579 RFO step: Lambda= 0.00000000D+00 EMin= 2.95791076D-01 Quartic linear search produced a step of -0.00456. Iteration 1 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.08D-22 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64257 0.00001 0.00002 0.00000 0.00002 3.64259 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-5.904133D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9276 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.571939 1.308316 0.000000 2 16 0 -1.355624 1.308316 0.000000 --------------------------------------------------------------------- Stoichiometry S2(3) Framework group D*H[C*(S.S)] 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 16 0 0.000000 0.000000 0.963782 2 16 0 0.000000 0.000000 -0.963782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.5086213 8.5086213 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -88.93388 -88.93386 -7.99599 -7.99591 -5.95824 Alpha occ. eigenvalues -- -5.95767 -5.95750 -5.95750 -5.95749 -5.95749 Alpha occ. eigenvalues -- -0.84498 -0.63984 -0.40425 -0.38040 -0.38040 Alpha occ. eigenvalues -- -0.25300 -0.25300 Alpha virt. eigenvalues -- -0.01982 0.21823 0.27638 0.32300 0.32489 Alpha virt. eigenvalues -- 0.32489 0.37005 0.37005 0.47036 0.56421 Alpha virt. eigenvalues -- 0.56421 0.68173 0.68173 0.73975 0.73975 Alpha virt. eigenvalues -- 0.75250 0.92432 0.92432 1.25804 3.75064 Alpha virt. eigenvalues -- 3.91671 Beta occ. eigenvalues -- -88.92777 -88.92775 -7.99011 -7.99000 -5.95499 Beta occ. eigenvalues -- -5.95440 -5.94574 -5.94574 -5.94573 -5.94573 Beta occ. eigenvalues -- -0.81531 -0.58532 -0.38130 -0.32857 -0.32857 Beta virt. eigenvalues -- -0.14577 -0.14577 -0.00107 0.22448 0.29045 Beta virt. eigenvalues -- 0.33502 0.34477 0.34477 0.39487 0.39487 Beta virt. eigenvalues -- 0.48632 0.59776 0.59776 0.73863 0.73863 Beta virt. eigenvalues -- 0.77495 0.80050 0.80050 0.95654 0.95654 Beta virt. eigenvalues -- 1.27938 3.76932 3.93513 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -88.93388 -88.93386 -7.99599 -7.99591 -5.95824 1 1 S 1S 0.70435 0.70436 -0.19784 -0.19780 -0.00140 2 2S 0.01052 0.01053 0.72260 0.72277 0.00520 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00006 -0.00005 -0.00469 -0.00439 0.70067 6 3S -0.01730 -0.01689 0.05502 0.05591 -0.00133 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00022 -0.00006 -0.00012 -0.00191 0.02054 10 4S 0.00292 0.00182 -0.00939 -0.01840 -0.00091 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00056 -0.00003 0.00044 0.00517 -0.00635 14 5XX 0.00602 0.00599 -0.01250 -0.01223 0.00041 15 5YY 0.00602 0.00599 -0.01250 -0.01223 0.00041 16 5ZZ 0.00598 0.00602 -0.01307 -0.01136 0.00077 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 S 1S -0.70435 0.70436 -0.19784 0.19780 -0.00140 21 2S -0.01052 0.01053 0.72260 -0.72277 0.00520 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00006 0.00005 0.00469 -0.00439 -0.70067 25 3S 0.01730 -0.01689 0.05502 -0.05591 -0.00133 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00022 0.00006 0.00012 -0.00191 -0.02054 29 4S -0.00292 0.00182 -0.00939 0.01840 -0.00091 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00056 0.00003 -0.00044 0.00517 0.00635 33 5XX -0.00602 0.00599 -0.01250 0.01223 0.00041 34 5YY -0.00602 0.00599 -0.01250 0.01223 0.00041 35 5ZZ -0.00598 0.00602 -0.01307 0.01136 0.00077 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O Eigenvalues -- -5.95767 -5.95750 -5.95750 -5.95749 -5.95749 1 1 S 1S -0.00134 0.00000 0.00000 0.00000 0.00000 2 2S 0.00498 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.70095 0.00000 0.00000 0.70080 4 2PY 0.00000 0.00000 0.70095 0.70080 0.00000 5 2PZ 0.70032 0.00000 0.00000 0.00000 0.00000 6 3S 0.00039 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.02042 0.00000 0.00000 0.02113 8 3PY 0.00000 0.00000 0.02042 0.02113 0.00000 9 3PZ 0.02368 0.00000 0.00000 0.00000 0.00000 10 4S 0.00302 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.00517 0.00000 0.00000 -0.00709 12 4PY 0.00000 0.00000 -0.00517 -0.00709 0.00000 13 4PZ -0.00739 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00029 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00029 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.00322 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 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12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.84498 -0.63984 -0.40425 -0.38040 -0.38040 1 1 S 1S 0.05423 0.05848 0.01688 0.00000 0.00000 2 2S -0.24459 -0.26646 -0.08182 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.19084 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.19084 5 2PZ 0.06518 -0.04464 -0.19983 0.00000 0.00000 6 3S 0.50595 0.57446 0.16557 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.50441 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.50441 9 3PZ -0.15337 0.10503 0.52311 0.00000 0.00000 10 4S 0.13855 0.29811 0.18535 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.21797 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.21797 13 4PZ -0.00387 -0.00642 0.15324 0.00000 0.00000 14 5XX -0.01477 0.00447 0.01927 0.00000 0.00000 15 5YY -0.01477 0.00447 0.01927 0.00000 0.00000 16 5ZZ 0.03316 -0.02514 -0.05927 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.04263 0.00000 19 5YZ 0.00000 0.00000 0.00000 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0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00028 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00028 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.01283 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.23248 32 4PZ 0.00000 0.04997 33 5XX 0.00000 0.00000 0.00217 34 5YY 0.00000 0.00000 0.00072 0.00217 35 5ZZ 0.00000 0.00000 -0.00086 -0.00086 0.01107 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00567 38 5YZ 0.00000 0.00000 0.00567 Gross orbital populations: Total Alpha Beta Spin 1 1 S 1S 1.99865 0.99932 0.99933 0.00000 2 2S 1.98877 0.99447 0.99430 0.00017 3 2PX 1.98996 0.99647 0.99349 0.00298 4 2PY 1.98996 0.99647 0.99349 0.00298 5 2PZ 1.98805 0.99401 0.99404 -0.00003 6 3S 1.48092 0.74072 0.74020 0.00052 7 3PX 1.00794 0.68687 0.32107 0.36580 8 3PY 1.00794 0.68687 0.32107 0.36580 9 3PZ 0.87485 0.43773 0.43712 0.00062 10 4S 0.53223 0.26685 0.26538 0.00147 11 4PX 0.48782 0.30915 0.17867 0.13047 12 4PY 0.48782 0.30915 0.17867 0.13047 13 4PZ 0.15771 0.07141 0.08629 -0.01488 14 5XX -0.02009 -0.00450 -0.01558 0.01108 15 5YY -0.02009 -0.00450 -0.01558 0.01108 16 5ZZ 0.01900 0.00448 0.01451 -0.01003 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01428 0.00752 0.00677 0.00075 19 5YZ 0.01428 0.00752 0.00677 0.00075 20 2 S 1S 1.99865 0.99932 0.99933 0.00000 21 2S 1.98877 0.99447 0.99430 0.00017 22 2PX 1.98996 0.99647 0.99349 0.00298 23 2PY 1.98996 0.99647 0.99349 0.00298 24 2PZ 1.98805 0.99401 0.99404 -0.00003 25 3S 1.48092 0.74072 0.74020 0.00052 26 3PX 1.00794 0.68687 0.32107 0.36580 27 3PY 1.00794 0.68687 0.32107 0.36580 28 3PZ 0.87485 0.43773 0.43712 0.00062 29 4S 0.53223 0.26685 0.26538 0.00147 30 4PX 0.48782 0.30915 0.17867 0.13047 31 4PY 0.48782 0.30915 0.17867 0.13047 32 4PZ 0.15771 0.07141 0.08629 -0.01488 33 5XX -0.02009 -0.00450 -0.01558 0.01108 34 5YY -0.02009 -0.00450 -0.01558 0.01108 35 5ZZ 0.01900 0.00448 0.01451 -0.01003 36 5XY 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01428 0.00752 0.00677 0.00075 38 5YZ 0.01428 0.00752 0.00677 0.00075 Condensed to atoms (all electrons): 1 2 1 S 15.841604 0.158396 2 S 0.158396 15.841604 Atomic-Atomic Spin Densities. 1 2 1 S 1.343658 -0.343658 2 S -0.343658 1.343658 Mulliken charges and spin densities: 1 2 1 S 0.000000 1.000000 2 S 0.000000 1.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 S 0.000000 1.000000 2 S 0.000000 1.000000 Electronic spatial extent (au): = 162.8452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8087 YY= -25.8087 ZZ= -24.6445 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3880 YY= -0.3880 ZZ= 0.7761 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= -33.3468 YYYY= -33.3468 ZZZZ= -162.5677 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.1156 XXZZ= -35.3028 YYZZ= -35.3028 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.028011879036D+01 E-N=-2.033046584814D+03 KE= 7.938959515127D+02 Symmetry AG KE= 3.231495136807D+02 Symmetry B1G KE= 4.965086971251D-35 Symmetry B2G KE= 3.713176343307D+01 Symmetry B3G KE= 3.713176343307D+01 Symmetry AU KE= 1.452521914226D-34 Symmetry B1U KE= 3.195304148869D+02 Symmetry B2U KE= 3.847624803947D+01 Symmetry B3U KE= 3.847624803947D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -88.933875 120.976210 2 (SGG)--O -88.933858 120.978913 3 (SGG)--O -7.995987 18.502554 4 (SGU)--O -7.995905 18.499329 5 (SGG)--O -5.958241 17.511311 6 (SGU)--O -5.957671 17.502169 7 (PIU)--O -5.957496 17.524934 8 (PIU)--O -5.957496 17.524934 9 (PIG)--O -5.957495 17.519182 10 (PIG)--O -5.957495 17.519182 11 (SGG)--O -0.844979 2.427199 12 (SGU)--O -0.639843 2.794154 13 (SGG)--O -0.404248 2.176537 14 (PIU)--O -0.380396 1.771143 15 (PIU)--O -0.380396 1.771143 16 (PIG)--O -0.253001 2.090569 17 (PIG)--O -0.253001 2.090569 18 (SGU)--V -0.019815 2.144080 19 (SGG)--V 0.218232 1.405265 20 (SGG)--V 0.276378 1.808603 21 (SGU)--V 0.322998 2.401642 22 (PIU)--V 0.324895 2.106331 23 (PIU)--V 0.324895 2.106331 24 (PIG)--V 0.370051 2.154924 25 (PIG)--V 0.370051 2.154924 26 (SGU)--V 0.470357 2.318727 27 (PIU)--V 0.564206 2.137090 28 (PIU)--V 0.564206 2.137090 29 (DLTG)--V 0.681734 2.237926 30 (DLTG)--V 0.681734 2.237926 31 (DLTU)--V 0.739750 2.313081 32 (DLTU)--V 0.739750 2.313081 33 (SGG)--V 0.752501 2.655176 34 (PIG)--V 0.924321 2.534154 35 (PIG)--V 0.924321 2.534154 36 (SGU)--V 1.258036 3.263133 37 (SGG)--V 3.750636 13.102259 38 (SGU)--V 3.916710 13.059344 Orbital energies and kinetic energies (beta): 1 2 1 (SGU)--O -88.927768 120.979650 2 (SGG)--O -88.927751 120.982331 3 (SGG)--O -7.990109 18.503655 4 (SGU)--O -7.990000 18.501048 5 (SGG)--O -5.954985 17.512614 6 (SGU)--O -5.954403 17.504217 7 (PIU)--O -5.945743 17.527803 8 (PIU)--O -5.945743 17.527803 9 (PIG)--O -5.945733 17.522013 10 (PIG)--O -5.945733 17.522013 11 (SGG)--O -0.815308 2.396385 12 (SGU)--O -0.585323 2.773638 13 (SGG)--O -0.381295 2.158014 14 (PIU)--O -0.328565 1.652368 15 (PIU)--O -0.328565 1.652368 16 (PIG)--V -0.145773 1.937465 17 (PIG)--V -0.145773 1.937465 18 (SGU)--V -0.001069 2.141186 19 (SGG)--V 0.224484 1.368188 20 (SGG)--V 0.290449 1.884625 21 (SGU)--V 0.335017 2.459995 22 (PIU)--V 0.344767 2.200291 23 (PIU)--V 0.344767 2.200291 24 (PIG)--V 0.394866 2.303012 25 (PIG)--V 0.394866 2.303012 26 (SGU)--V 0.486325 2.295708 27 (PIU)--V 0.597763 2.159037 28 (PIU)--V 0.597763 2.159037 29 (DLTG)--V 0.738634 2.237926 30 (DLTG)--V 0.738634 2.237926 31 (SGG)--V 0.774954 2.679007 32 (DLTU)--V 0.800499 2.313081 33 (DLTU)--V 0.800499 2.313081 34 (PIG)--V 0.956541 2.536340 35 (PIG)--V 0.956541 2.536340 36 (SGU)--V 1.279378 3.255233 37 (SGG)--V 3.769321 13.082999 38 (SGU)--V 3.935133 13.048113 Total kinetic energy from orbitals= 7.938959515127D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 S(33) 0.06587 11.31286 4.03671 3.77356 2 S(33) 0.06587 11.31286 4.03671 3.77356 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.198503 1.198503 -2.397006 2 Atom 1.198503 1.198503 -2.397006 -------------------------------------------------------- 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 -2.3970 -98.275 -35.067 -32.781 0.0000 0.0000 1.0000 1 S(33) Bbb 1.1985 49.138 17.533 16.391 0.0003 1.0000 0.0000 Bcc 1.1985 49.138 17.533 16.391 1.0000 -0.0003 0.0000 Baa -2.3970 -98.275 -35.067 -32.781 0.0000 0.0000 1.0000 2 S(33) Bbb 1.1985 49.138 17.533 16.391 0.0006 1.0000 0.0000 Bcc 1.1985 49.138 17.533 16.391 1.0000 -0.0006 0.0000 --------------------------------------------------------------------------------- ******************************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 Analyzing the SCF density Job title: s2 triplet Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 2 S 1 S Cor( 2S) 1.99978 3 S 1 S Val( 3S) 1.86917 4 S 1 S Ryd( 4S) 0.01008 5 S 1 S Ryd( 5S) 0.00000 6 S 1 px Cor( 2p) 1.99997 7 S 1 px Val( 3p) 1.49120 8 S 1 px Ryd( 4p) 0.00279 9 S 1 py Cor( 2p) 1.99997 10 S 1 py Val( 3p) 1.49120 11 S 1 py Ryd( 4p) 0.00279 12 S 1 pz Cor( 2p) 1.99989 13 S 1 pz Val( 3p) 1.10506 14 S 1 pz Ryd( 4p) 0.00707 15 S 1 dxy Ryd( 3d) 0.00000 16 S 1 dxz Ryd( 3d) 0.00604 17 S 1 dyz Ryd( 3d) 0.00604 18 S 1 dx2y2 Ryd( 3d) 0.00000 19 S 1 dz2 Ryd( 3d) 0.00894 20 S 2 S Cor( 1S) 2.00000 21 S 2 S Cor( 2S) 1.99978 22 S 2 S Val( 3S) 1.86917 23 S 2 S Ryd( 4S) 0.01008 24 S 2 S Ryd( 5S) 0.00000 25 S 2 px Cor( 2p) 1.99997 26 S 2 px Val( 3p) 1.49120 27 S 2 px Ryd( 4p) 0.00279 28 S 2 py Cor( 2p) 1.99997 29 S 2 py Val( 3p) 1.49120 30 S 2 py Ryd( 4p) 0.00279 31 S 2 pz Cor( 2p) 1.99989 32 S 2 pz Val( 3p) 1.10506 33 S 2 pz Ryd( 4p) 0.00707 34 S 2 dxy Ryd( 3d) 0.00000 35 S 2 dxz Ryd( 3d) 0.00604 36 S 2 dyz Ryd( 3d) 0.00604 37 S 2 dx2y2 Ryd( 3d) 0.00000 38 S 2 dz2 Ryd( 3d) 0.00894 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.00000 9.99962 5.95663 0.04376 16.00000 S 2 0.00000 9.99962 5.95663 0.04376 16.00000 ======================================================================= * Total * 0.00000 19.99924 11.91325 0.08751 32.00000 Natural Population -------------------------------------------------------- Core 19.99924 ( 99.9962% of 20) Valence 11.91325 ( 99.2771% of 12) Natural Minimal Basis 31.91249 ( 99.7265% of 32) Natural Rydberg Basis 0.08751 ( 0.2735% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.87)3p( 4.09)4S( 0.01)3d( 0.02)4p( 0.01) S 2 [core]3S( 1.87)3p( 4.09)4S( 0.01)3d( 0.02)4p( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 1.00000 -88.21494 2 S 1 S Cor( 2S) 0.99989 -8.55458 3 S 1 S Val( 3S) 0.93863 -0.81465 4 S 1 S Ryd( 4S) 0.00502 0.36536 5 S 1 S Ryd( 5S) 0.00000 3.79386 6 S 1 px Cor( 2p) 1.00000 -5.95654 7 S 1 px Val( 3p) 0.99477 -0.31348 8 S 1 px Ryd( 4p) 0.00255 0.34866 9 S 1 py Cor( 2p) 1.00000 -5.95654 10 S 1 py Val( 3p) 0.99477 -0.31348 11 S 1 py Ryd( 4p) 0.00255 0.34866 12 S 1 pz Cor( 2p) 0.99995 -5.95570 13 S 1 pz Val( 3p) 0.54837 -0.26283 14 S 1 pz Ryd( 4p) 0.00368 0.33836 15 S 1 dxy Ryd( 3d) 0.00000 0.71074 16 S 1 dxz Ryd( 3d) 0.00268 0.73891 17 S 1 dyz Ryd( 3d) 0.00268 0.73891 18 S 1 dx2y2 Ryd( 3d) 0.00000 0.71074 19 S 1 dz2 Ryd( 3d) 0.00446 0.94583 20 S 2 S Cor( 1S) 1.00000 -88.21494 21 S 2 S Cor( 2S) 0.99989 -8.55458 22 S 2 S Val( 3S) 0.93863 -0.81465 23 S 2 S Ryd( 4S) 0.00502 0.36536 24 S 2 S Ryd( 5S) 0.00000 3.79386 25 S 2 px Cor( 2p) 1.00000 -5.95654 26 S 2 px Val( 3p) 0.99477 -0.31348 27 S 2 px Ryd( 4p) 0.00255 0.34866 28 S 2 py Cor( 2p) 1.00000 -5.95654 29 S 2 py Val( 3p) 0.99477 -0.31348 30 S 2 py Ryd( 4p) 0.00255 0.34866 31 S 2 pz Cor( 2p) 0.99995 -5.95570 32 S 2 pz Val( 3p) 0.54837 -0.26283 33 S 2 pz Ryd( 4p) 0.00368 0.33836 34 S 2 dxy Ryd( 3d) 0.00000 0.71074 35 S 2 dxz Ryd( 3d) 0.00268 0.73891 36 S 2 dyz Ryd( 3d) 0.00268 0.73891 37 S 2 dx2y2 Ryd( 3d) 0.00000 0.71074 38 S 2 dz2 Ryd( 3d) 0.00446 0.94583 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 -0.50000 4.99983 3.47654 0.02363 8.50000 S 2 -0.50000 4.99983 3.47654 0.02363 8.50000 ======================================================================= * Total * -1.00000 9.99966 6.95308 0.04726 17.00000 Natural Population -------------------------------------------------------- Core 9.99966 ( 99.9966% of 10) Valence 6.95308 ( 99.3297% of 7) Natural Minimal Basis 16.95274 ( 99.7220% of 17) Natural Rydberg Basis 0.04726 ( 0.2780% of 17) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 0.94)3p( 2.54)4S( 0.01)3d( 0.01)4p( 0.01) S 2 [core]3S( 0.94)3p( 2.54)4S( 0.01)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 16.98252 0.01748 10 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99966 ( 99.997% of 10) Valence Lewis 6.98286 ( 99.755% of 7) ================== ============================ Total Lewis 16.98252 ( 99.897% of 17) ----------------------------------------------------- Valence non-Lewis 0.00005 ( 0.000% of 17) Rydberg non-Lewis 0.01743 ( 0.103% of 17) ================== ============================ Total non-Lewis 0.01748 ( 0.103% of 17) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 13.02%)p 6.62( 86.17%)d 0.06( 0.81%) 0.0000 0.0000 -0.3477 0.0966 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9246 -0.0832 0.0000 0.0000 0.0000 0.0000 -0.0897 ( 50.00%) 0.7071* S 2 s( 13.02%)p 6.62( 86.17%)d 0.06( 0.81%) 0.0000 0.0000 -0.3477 0.0966 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9246 0.0832 0.0000 0.0000 0.0000 0.0000 -0.0897 2. (1.00000) 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. (0.99989) 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. (1.00000) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 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. (1.00000) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99995) 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. (1.00000) CR ( 1) S 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99989) CR ( 2) S 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.00000) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.00000) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.99995) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.99992) LP ( 1) S 1 s( 87.86%)p 0.14( 12.10%)d 0.00( 0.04%) 0.0000 0.0000 0.9372 0.0175 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3478 -0.0096 0.0000 0.0000 0.0000 0.0000 -0.0200 13. (0.99576) LP ( 2) S 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9995 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0130 0.0000 0.0000 0.0000 14. (0.99576) LP ( 3) S 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9995 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0130 0.0000 0.0000 15. (0.99992) LP ( 1) S 2 s( 87.86%)p 0.14( 12.10%)d 0.00( 0.04%) 0.0000 0.0000 0.9372 0.0175 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3478 0.0096 0.0000 0.0000 0.0000 0.0000 -0.0200 16. (0.99576) LP ( 2) S 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9995 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0130 0.0000 0.0000 0.0000 17. (0.99576) LP ( 3) S 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9995 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0130 0.0000 0.0000 18. (0.00425) RY*( 1) S 1 s( 0.00%)p 1.00( 40.86%)d 1.45( 59.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 0.6391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7690 0.0000 0.0000 0.0000 19. (0.00425) RY*( 2) S 1 s( 0.00%)p 1.00( 40.86%)d 1.45( 59.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 0.6391 0.0000 0.0000 0.0000 0.0000 0.0000 0.7690 0.0000 0.0000 20. (0.00019) RY*( 3) S 1 s( 23.95%)p 2.94( 70.33%)d 0.24( 5.72%) 0.0000 0.0000 0.0285 0.4865 -0.0453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1378 -0.8272 0.0000 0.0000 0.0000 0.0000 -0.2391 21. (0.00003) RY*( 4) S 1 s( 3.28%)p 3.20( 10.52%)d26.25( 86.20%) 22. (0.00000) RY*( 5) S 1 s( 97.15%)p 0.01( 0.80%)d 0.02( 2.05%) 23. (0.00000) RY*( 6) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) S 1 s( 0.00%)p 1.00( 59.16%)d 0.69( 40.84%) 25. (0.00000) RY*( 8) S 1 s( 0.00%)p 1.00( 59.16%)d 0.69( 40.84%) 26. (0.00000) RY*( 9) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) S 1 s( 74.74%)p 0.27( 20.08%)d 0.07( 5.19%) 28. (0.00425) RY*( 1) S 2 s( 0.00%)p 1.00( 40.86%)d 1.45( 59.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.6391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7690 0.0000 0.0000 0.0000 29. (0.00425) RY*( 2) S 2 s( 0.00%)p 1.00( 40.86%)d 1.45( 59.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.6391 0.0000 0.0000 0.0000 0.0000 0.0000 0.7690 0.0000 0.0000 30. (0.00019) RY*( 3) S 2 s( 23.95%)p 2.94( 70.33%)d 0.24( 5.72%) 0.0000 0.0000 0.0285 0.4865 -0.0453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1378 0.8272 0.0000 0.0000 0.0000 0.0000 -0.2391 31. (0.00003) RY*( 4) S 2 s( 3.28%)p 3.20( 10.52%)d26.25( 86.20%) 32. (0.00000) RY*( 5) S 2 s( 97.15%)p 0.01( 0.80%)d 0.02( 2.05%) 33. (0.00000) RY*( 6) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7) S 2 s( 0.00%)p 1.00( 59.16%)d 0.69( 40.84%) 35. (0.00000) RY*( 8) S 2 s( 0.00%)p 1.00( 59.16%)d 0.69( 40.84%) 36. (0.00000) RY*( 9) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10) S 2 s( 74.74%)p 0.27( 20.08%)d 0.07( 5.19%) 38. (0.00005) BD*( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 13.02%)p 6.62( 86.17%)d 0.06( 0.81%) ( 50.00%) -0.7071* S 2 s( 13.02%)p 6.62( 86.17%)d 0.06( 0.81%) 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 ======================================================================================== 13. LP ( 2) S 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3) S 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2) S 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3) S 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 / 30. RY*( 3) S 2 0.64 8.91 0.096 8. CR ( 2) S 2 / 20. RY*( 3) S 1 0.64 8.91 0.096 13. LP ( 2) S 1 / 28. RY*( 1) S 2 2.31 0.86 0.056 14. LP ( 3) S 1 / 29. RY*( 2) S 2 2.31 0.86 0.056 16. LP ( 2) S 2 / 18. RY*( 1) S 1 2.31 0.86 0.056 17. LP ( 3) S 2 / 19. RY*( 2) S 1 2.31 0.86 0.056 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (S2) 1. BD ( 1) S 1 - S 2 1.00000 -0.66544 2. CR ( 1) S 1 1.00000 -88.21494 3. CR ( 2) S 1 0.99989 -8.55465 30(v) 4. CR ( 3) S 1 1.00000 -5.95654 5. CR ( 4) S 1 1.00000 -5.95654 6. CR ( 5) S 1 0.99995 -5.95570 7. CR ( 1) S 2 1.00000 -88.21494 8. CR ( 2) S 2 0.99989 -8.55465 20(v) 9. CR ( 3) S 2 1.00000 -5.95654 10. CR ( 4) S 2 1.00000 -5.95654 11. CR ( 5) S 2 0.99995 -5.95570 12. LP ( 1) S 1 0.99992 -0.77278 13. LP ( 2) S 1 0.99576 -0.31397 28(v) 14. LP ( 3) S 1 0.99576 -0.31397 29(v) 15. LP ( 1) S 2 0.99992 -0.77278 16. LP ( 2) S 2 0.99576 -0.31397 18(v) 17. LP ( 3) S 2 0.99576 -0.31397 19(v) 18. RY*( 1) S 1 0.00425 0.54592 19. RY*( 2) S 1 0.00425 0.54592 20. RY*( 3) S 1 0.00019 0.35575 21. RY*( 4) S 1 0.00003 0.99178 22. RY*( 5) S 1 0.00000 3.68395 23. RY*( 6) S 1 0.00000 0.71074 24. RY*( 7) S 1 0.00000 0.54213 25. RY*( 8) S 1 0.00000 0.54213 26. RY*( 9) S 1 0.00000 0.71074 27. RY*( 10) S 1 0.00000 0.38620 28. RY*( 1) S 2 0.00425 0.54592 29. RY*( 2) S 2 0.00425 0.54592 30. RY*( 3) S 2 0.00019 0.35575 31. RY*( 4) S 2 0.00003 0.99178 32. RY*( 5) S 2 0.00000 3.68395 33. RY*( 6) S 2 0.00000 0.71074 34. RY*( 7) S 2 0.00000 0.54213 35. RY*( 8) S 2 0.00000 0.54213 36. RY*( 9) S 2 0.00000 0.71074 37. RY*( 10) S 2 0.00000 0.38620 38. BD*( 1) S 1 - S 2 0.00005 0.10761 ------------------------------- Total Lewis 16.98252 ( 99.8972%) Valence non-Lewis 0.00005 ( 0.0003%) Rydberg non-Lewis 0.01743 ( 0.1025%) ------------------------------- Total unit 1 17.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 1.00000 -88.20923 2 S 1 S Cor( 2S) 0.99989 -8.54848 3 S 1 S Val( 3S) 0.93054 -0.76444 4 S 1 S Ryd( 4S) 0.00507 0.38189 5 S 1 S Ryd( 5S) 0.00000 3.81250 6 S 1 px Cor( 2p) 0.99998 -5.94481 7 S 1 px Val( 3p) 0.49643 -0.23080 8 S 1 px Ryd( 4p) 0.00024 0.36957 9 S 1 py Cor( 2p) 0.99998 -5.94481 10 S 1 py Val( 3p) 0.49643 -0.23080 11 S 1 py Ryd( 4p) 0.00024 0.36957 12 S 1 pz Cor( 2p) 0.99994 -5.95245 13 S 1 pz Val( 3p) 0.55669 -0.24910 14 S 1 pz Ryd( 4p) 0.00339 0.34303 15 S 1 dxy Ryd( 3d) 0.00000 0.76957 16 S 1 dxz Ryd( 3d) 0.00336 0.77011 17 S 1 dyz Ryd( 3d) 0.00336 0.77011 18 S 1 dx2y2 Ryd( 3d) 0.00000 0.76957 19 S 1 dz2 Ryd( 3d) 0.00448 0.96981 20 S 2 S Cor( 1S) 1.00000 -88.20923 21 S 2 S Cor( 2S) 0.99989 -8.54848 22 S 2 S Val( 3S) 0.93054 -0.76444 23 S 2 S Ryd( 4S) 0.00507 0.38189 24 S 2 S Ryd( 5S) 0.00000 3.81250 25 S 2 px Cor( 2p) 0.99998 -5.94481 26 S 2 px Val( 3p) 0.49643 -0.23080 27 S 2 px Ryd( 4p) 0.00024 0.36957 28 S 2 py Cor( 2p) 0.99998 -5.94481 29 S 2 py Val( 3p) 0.49643 -0.23080 30 S 2 py Ryd( 4p) 0.00024 0.36957 31 S 2 pz Cor( 2p) 0.99994 -5.95245 32 S 2 pz Val( 3p) 0.55669 -0.24910 33 S 2 pz Ryd( 4p) 0.00339 0.34303 34 S 2 dxy Ryd( 3d) 0.00000 0.76957 35 S 2 dxz Ryd( 3d) 0.00336 0.77011 36 S 2 dyz Ryd( 3d) 0.00336 0.77011 37 S 2 dx2y2 Ryd( 3d) 0.00000 0.76957 38 S 2 dz2 Ryd( 3d) 0.00448 0.96981 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.50000 4.99979 2.48009 0.02013 7.50000 S 2 0.50000 4.99979 2.48009 0.02013 7.50000 ======================================================================= * Total * 1.00000 9.99958 4.96017 0.04025 15.00000 Natural Population -------------------------------------------------------- Core 9.99958 ( 99.9958% of 10) Valence 4.96017 ( 99.2035% of 5) Natural Minimal Basis 14.95975 ( 99.7317% of 15) Natural Rydberg Basis 0.04025 ( 0.2683% of 15) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 0.93)3p( 1.55)4S( 0.01)3d( 0.01) S 2 [core]3S( 0.93)3p( 1.55)4S( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 14.99909 0.00091 10 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99958 ( 99.996% of 10) Valence Lewis 4.99952 ( 99.990% of 5) ================== ============================ Total Lewis 14.99909 ( 99.994% of 15) ----------------------------------------------------- Valence non-Lewis 0.00013 ( 0.001% of 15) Rydberg non-Lewis 0.00078 ( 0.005% of 15) ================== ============================ Total non-Lewis 0.00091 ( 0.006% of 15) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9964 0.0216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0819 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* S 2 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9964 0.0216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0819 0.0000 0.0000 0.0000 2. (1.00000) BD ( 2) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9964 0.0216 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0819 0.0000 0.0000 ( 50.00%) 0.7071* S 2 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9964 0.0216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0819 0.0000 0.0000 3. (1.00000) BD ( 3) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 14.30%)p 5.93( 84.81%)d 0.06( 0.88%) 0.0000 0.0000 -0.3660 0.0953 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9174 -0.0805 0.0000 0.0000 0.0000 0.0000 -0.0940 ( 50.00%) 0.7071* S 2 s( 14.30%)p 5.93( 84.81%)d 0.06( 0.88%) 0.0000 0.0000 -0.3660 0.0953 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9174 0.0805 0.0000 0.0000 0.0000 0.0000 -0.0940 4. (1.00000) 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 5. (0.99989) 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 6. (0.99998) 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 7. (0.99998) 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 8. (0.99994) 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 9. (1.00000) CR ( 1) S 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99989) CR ( 2) S 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.99998) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.99998) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99994) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.99976) LP ( 1) S 1 s( 86.41%)p 0.16( 13.59%)d 0.00( 0.00%) 0.0000 0.0000 0.9294 0.0192 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3686 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0019 15. (0.99976) LP ( 1) S 2 s( 86.41%)p 0.16( 13.59%)d 0.00( 0.00%) 0.0000 0.0000 0.9294 0.0192 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3686 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0019 16. (0.00031) RY*( 1) S 1 s( 50.65%)p 0.97( 49.33%)d 0.00( 0.02%) 0.0000 0.0000 0.0340 0.7108 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1224 -0.6916 0.0000 0.0000 0.0000 0.0000 -0.0150 17. (0.00007) RY*( 2) S 1 s( 7.90%)p 0.87( 6.89%)d10.79( 85.22%) 18. (0.00000) RY*( 3) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00000) RY*( 4) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 5) S 1 s( 40.76%)p 1.11( 45.38%)d 0.34( 13.86%) 21. (0.00000) RY*( 6) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*( 7) S 1 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 23. (0.00000) RY*( 8) S 1 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 24. (0.00000) RY*( 9) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(10) S 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 26. (0.00031) RY*( 1) S 2 s( 50.65%)p 0.97( 49.33%)d 0.00( 0.02%) 0.0000 0.0000 0.0340 0.7108 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1224 0.6916 0.0000 0.0000 0.0000 0.0000 -0.0150 27. (0.00007) RY*( 2) S 2 s( 7.90%)p 0.87( 6.89%)d10.79( 85.22%) 28. (0.00000) RY*( 3) S 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) RY*( 4) S 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 5) S 2 s( 40.76%)p 1.11( 45.38%)d 0.34( 13.86%) 31. (0.00000) RY*( 6) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*( 7) S 2 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 33. (0.00000) RY*( 8) S 2 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 34. (0.00000) RY*( 9) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(10) S 2 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 36. (0.00004) BD*( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) ( 50.00%) -0.7071* S 2 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 37. (0.00004) BD*( 2) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) ( 50.00%) -0.7071* S 2 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 38. (0.00005) BD*( 3) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 14.30%)p 5.93( 84.81%)d 0.06( 0.88%) ( 50.00%) -0.7071* S 2 s( 14.30%)p 5.93( 84.81%)d 0.06( 0.88%) 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 ======================================================================================== 1. BD ( 1) S 1 - S 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) S 1 - S 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 5. CR ( 2) S 1 / 26. RY*( 1) S 2 0.51 8.92 0.085 10. CR ( 2) S 2 / 16. RY*( 1) S 1 0.51 8.92 0.085 14. LP ( 1) S 1 / 26. RY*( 1) S 2 0.35 1.09 0.025 15. LP ( 1) S 2 / 16. RY*( 1) S 1 0.35 1.09 0.025 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (S2) 1. BD ( 1) S 1 - S 2 1.00000 -0.33016 2. BD ( 2) S 1 - S 2 1.00000 -0.33016 3. BD ( 3) S 1 - S 2 1.00000 -0.66913 4. CR ( 1) S 1 1.00000 -88.20923 5. CR ( 2) S 1 0.99989 -8.54858 26(v) 6. CR ( 3) S 1 0.99998 -5.94481 7. CR ( 4) S 1 0.99998 -5.94481 8. CR ( 5) S 1 0.99994 -5.95244 9. CR ( 1) S 2 1.00000 -88.20923 10. CR ( 2) S 2 0.99989 -8.54858 16(v) 11. CR ( 3) S 2 0.99998 -5.94481 12. CR ( 4) S 2 0.99998 -5.94481 13. CR ( 5) S 2 0.99994 -5.95244 14. LP ( 1) S 1 0.99976 -0.71682 26(v) 15. LP ( 1) S 2 0.99976 -0.71682 16(v) 16. RY*( 1) S 1 0.00031 0.37155 17. RY*( 2) S 1 0.00007 0.88255 18. RY*( 3) S 1 0.00000 0.37080 19. RY*( 4) S 1 0.00000 0.37080 20. RY*( 5) S 1 0.00000 0.41017 21. RY*( 6) S 1 0.00000 0.76957 22. RY*( 7) S 1 0.00000 0.76694 23. RY*( 8) S 1 0.00000 0.76694 24. RY*( 9) S 1 0.00000 0.76957 25. RY*( 10) S 1 0.00000 3.81710 26. RY*( 1) S 2 0.00031 0.37155 27. RY*( 2) S 2 0.00007 0.88255 28. RY*( 3) S 2 0.00000 0.37080 29. RY*( 4) S 2 0.00000 0.37080 30. RY*( 5) S 2 0.00000 0.41017 31. RY*( 6) S 2 0.00000 0.76957 32. RY*( 7) S 2 0.00000 0.76694 33. RY*( 8) S 2 0.00000 0.76694 34. RY*( 9) S 2 0.00000 0.76957 35. RY*( 10) S 2 0.00000 3.81710 36. BD*( 1) S 1 - S 2 0.00004 -0.12758 37. BD*( 2) S 1 - S 2 0.00004 -0.12758 38. BD*( 3) S 1 - S 2 0.00005 0.12757 ------------------------------- Total Lewis 14.99909 ( 99.9940%) Valence non-Lewis 0.00013 ( 0.0009%) Rydberg non-Lewis 0.00078 ( 0.0052%) ------------------------------- Total unit 1 15.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-118|FOpt|UB3LYP|6-31G(d,p)|S2(3)|SJS2117|15 -Mar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=(full,nbo)||s2 triplet||0,3|S,0.5719389425,1.30831641 ,0.|S,-1.3556241825,1.30831641,0.||Version=EM64W-G09RevD.01|State=3-SG G|HF=-796.3628899|S2=2.004786|S2-1=0.|S2A=2.000012|RMSD=3.175e-009|RMS F=3.412e-006|Dipole=0.,0.,0.|Quadrupole=0.5770033,-0.2885016,-0.288501 6,0.,0.,0.|PG=D*H [C*(S1.S1)]||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 7 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 11:07:28 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sjs2117\Labs\IMM2\sjs S2 triplet.chk" ---------- s2 triplet ---------- Charge = 0 Multiplicity = 3 Redundant internal coordinates found in file. S,0,0.5719389425,1.30831641,0. S,0,-1.3556241825,1.30831641,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9276 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.571939 1.308316 0.000000 2 16 0 -1.355624 1.308316 0.000000 --------------------------------------------------------------------- Stoichiometry S2(3) Framework group D*H[C*(S.S)] 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 16 0 0.000000 0.000000 0.963782 2 16 0 0.000000 0.000000 -0.963782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.5086213 8.5086213 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 15 beta electrons nuclear repulsion energy 70.2801187904 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= 38 RedAO= T EigKep= 2.04D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sjs2117\Labs\IMM2\sjs S2 triplet.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0048 S= 1.0016 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1164887. 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(UB3LYP) = -796.362889940 A.U. after 1 cycles NFock= 1 Conv=0.44D-09 -V/T= 2.0031 = 0.0000 = 0.0000 = 1.0000 = 2.0048 S= 1.0016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0048, after 2.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 15 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 15 NVA= 21 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1139394. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 1.17D-14 1.67D-08 XBig12= 2.52D+02 9.95D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.17D-14 1.67D-08 XBig12= 9.64D+01 3.55D+00. 6 vectors produced by pass 2 Test12= 1.17D-14 1.67D-08 XBig12= 7.56D+00 1.33D+00. 6 vectors produced by pass 3 Test12= 1.17D-14 1.67D-08 XBig12= 4.07D-01 2.60D-01. 6 vectors produced by pass 4 Test12= 1.17D-14 1.67D-08 XBig12= 1.90D-03 1.66D-02. 6 vectors produced by pass 5 Test12= 1.17D-14 1.67D-08 XBig12= 3.62D-05 3.33D-03. 6 vectors produced by pass 6 Test12= 1.17D-14 1.67D-08 XBig12= 9.80D-07 5.29D-04. 4 vectors produced by pass 7 Test12= 1.17D-14 1.67D-08 XBig12= 8.15D-09 2.92D-05. 1 vectors produced by pass 8 Test12= 1.17D-14 1.67D-08 XBig12= 8.11D-11 3.64D-06. 1 vectors produced by pass 9 Test12= 1.17D-14 1.67D-08 XBig12= 1.08D-13 1.14D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 48 with 6 vectors. Isotropic polarizability for W= 0.000000 28.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -88.93388 -88.93386 -7.99599 -7.99591 -5.95824 Alpha occ. eigenvalues -- -5.95767 -5.95750 -5.95750 -5.95749 -5.95749 Alpha occ. eigenvalues -- -0.84498 -0.63984 -0.40425 -0.38040 -0.38040 Alpha occ. eigenvalues -- -0.25300 -0.25300 Alpha virt. eigenvalues -- -0.01982 0.21823 0.27638 0.32300 0.32489 Alpha virt. eigenvalues -- 0.32489 0.37005 0.37005 0.47036 0.56421 Alpha virt. eigenvalues -- 0.56421 0.68173 0.68173 0.73975 0.73975 Alpha virt. eigenvalues -- 0.75250 0.92432 0.92432 1.25804 3.75064 Alpha virt. eigenvalues -- 3.91671 Beta occ. eigenvalues -- -88.92777 -88.92775 -7.99011 -7.99000 -5.95499 Beta occ. eigenvalues -- -5.95440 -5.94574 -5.94574 -5.94573 -5.94573 Beta occ. eigenvalues -- -0.81531 -0.58532 -0.38130 -0.32857 -0.32857 Beta virt. eigenvalues -- -0.14577 -0.14577 -0.00107 0.22448 0.29045 Beta virt. eigenvalues -- 0.33502 0.34477 0.34477 0.39487 0.39487 Beta virt. eigenvalues -- 0.48632 0.59776 0.59776 0.73863 0.73863 Beta virt. eigenvalues -- 0.77495 0.80050 0.80050 0.95654 0.95654 Beta virt. eigenvalues -- 1.27938 3.76932 3.93513 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -88.93388 -88.93386 -7.99599 -7.99591 -5.95824 1 1 S 1S 0.70435 0.70436 -0.19784 -0.19780 -0.00140 2 2S 0.01052 0.01053 0.72260 0.72277 0.00520 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00006 -0.00005 -0.00469 -0.00439 0.70067 6 3S -0.01730 -0.01689 0.05502 0.05591 -0.00133 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00022 -0.00006 -0.00012 -0.00191 0.02054 10 4S 0.00292 0.00182 -0.00939 -0.01840 -0.00091 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00056 -0.00003 0.00044 0.00517 -0.00635 14 5XX 0.00602 0.00599 -0.01250 -0.01223 0.00041 15 5YY 0.00602 0.00599 -0.01250 -0.01223 0.00041 16 5ZZ 0.00598 0.00602 -0.01307 -0.01136 0.00077 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 S 1S -0.70435 0.70436 -0.19784 0.19780 -0.00140 21 2S -0.01052 0.01053 0.72260 -0.72277 0.00520 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00006 0.00005 0.00469 -0.00439 -0.70067 25 3S 0.01730 -0.01689 0.05502 -0.05591 -0.00133 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00022 0.00006 0.00012 -0.00191 -0.02054 29 4S -0.00292 0.00182 -0.00939 0.01840 -0.00091 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00056 0.00003 -0.00044 0.00517 0.00635 33 5XX -0.00602 0.00599 -0.01250 0.01223 0.00041 34 5YY -0.00602 0.00599 -0.01250 0.01223 0.00041 35 5ZZ -0.00598 0.00602 -0.01307 0.01136 0.00077 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O Eigenvalues -- -5.95767 -5.95750 -5.95750 -5.95749 -5.95749 1 1 S 1S -0.00134 0.00000 0.00000 0.00000 0.00000 2 2S 0.00498 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.70095 0.70080 0.00000 4 2PY 0.00000 0.70095 0.00000 0.00000 0.70080 5 2PZ 0.70032 0.00000 0.00000 0.00000 0.00000 6 3S 0.00039 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.02042 0.02113 0.00000 8 3PY 0.00000 0.02042 0.00000 0.00000 0.02113 9 3PZ 0.02368 0.00000 0.00000 0.00000 0.00000 10 4S 0.00302 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00517 -0.00709 0.00000 12 4PY 0.00000 -0.00517 0.00000 0.00000 -0.00709 13 4PZ -0.00739 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00029 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00029 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.00322 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 -0.00001 -0.00056 0.00000 19 5YZ 0.00000 -0.00001 0.00000 0.00000 -0.00056 20 2 S 1S 0.00134 0.00000 0.00000 0.00000 0.00000 21 2S -0.00498 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.70095 -0.70080 0.00000 23 2PY 0.00000 0.70095 0.00000 0.00000 -0.70080 24 2PZ 0.70032 0.00000 0.00000 0.00000 0.00000 25 3S -0.00039 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.02042 -0.02113 0.00000 27 3PY 0.00000 0.02042 0.00000 0.00000 -0.02113 28 3PZ 0.02368 0.00000 0.00000 0.00000 0.00000 29 4S -0.00302 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 -0.00517 0.00709 0.00000 31 4PY 0.00000 -0.00517 0.00000 0.00000 0.00709 32 4PZ -0.00739 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00029 0.00000 0.00000 0.00000 0.00000 34 5YY -0.00029 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00322 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00001 -0.00056 0.00000 38 5YZ 0.00000 0.00001 0.00000 0.00000 -0.00056 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.84498 -0.63984 -0.40425 -0.38040 -0.38040 1 1 S 1S 0.05423 0.05848 0.01688 0.00000 0.00000 2 2S -0.24459 -0.26646 -0.08182 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.19084 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.19084 5 2PZ 0.06518 -0.04464 -0.19983 0.00000 0.00000 6 3S 0.50595 0.57446 0.16557 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.50441 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.50441 9 3PZ -0.15337 0.10503 0.52311 0.00000 0.00000 10 4S 0.13855 0.29811 0.18535 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.21797 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.21797 13 4PZ -0.00387 -0.00642 0.15324 0.00000 0.00000 14 5XX -0.01477 0.00447 0.01927 0.00000 0.00000 15 5YY -0.01477 0.00447 0.01927 0.00000 0.00000 16 5ZZ 0.03316 -0.02514 -0.05927 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.04263 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.04263 20 2 S 1S 0.05423 -0.05848 0.01688 0.00000 0.00000 21 2S -0.24459 0.26646 -0.08182 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.19084 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.19084 24 2PZ -0.06518 -0.04464 0.19983 0.00000 0.00000 25 3S 0.50595 -0.57446 0.16557 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.50441 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.50441 28 3PZ 0.15337 0.10503 -0.52311 0.00000 0.00000 29 4S 0.13855 -0.29811 0.18535 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.21797 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.21797 32 4PZ 0.00387 -0.00642 -0.15324 0.00000 0.00000 33 5XX -0.01477 -0.00447 0.01927 0.00000 0.00000 34 5YY -0.01477 -0.00447 0.01927 0.00000 0.00000 35 5ZZ 0.03316 0.02514 -0.05927 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.04263 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.04263 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGG)--V Eigenvalues -- -0.25300 -0.25300 -0.01982 0.21823 0.27638 1 1 S 1S 0.00000 0.00000 -0.02350 0.03622 -0.03205 2 2S 0.00000 0.00000 0.11200 -0.02905 0.07331 3 2PX 0.00000 -0.20478 0.00000 0.00000 0.00000 4 2PY -0.20478 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.17312 0.03952 0.12826 6 3S 0.00000 0.00000 -0.25598 0.84007 -0.63086 7 3PX 0.00000 0.55795 0.00000 0.00000 0.00000 8 3PY 0.55795 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.49141 -0.26136 -0.56358 10 4S 0.00000 0.00000 -0.87886 -0.78839 0.77644 11 4PX 0.00000 0.35449 0.00000 0.00000 0.00000 12 4PY 0.35449 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.99421 0.43813 0.75145 14 5XX 0.00000 0.00000 -0.03827 -0.06555 -0.07906 15 5YY 0.00000 0.00000 -0.03827 -0.06555 -0.07906 16 5ZZ 0.00000 0.00000 0.09332 0.29345 0.14073 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.02806 0.00000 0.00000 0.00000 19 5YZ 0.02806 0.00000 0.00000 0.00000 0.00000 20 2 S 1S 0.00000 0.00000 0.02350 0.03622 -0.03205 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0.00000 15 5YY 0.00006 -0.00447 0.00000 0.00000 0.00000 16 5ZZ 0.00007 -0.00527 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00001 0.00031 0.00000 0.00000 -0.00045 26 3PX 0.00000 0.00000 -0.00021 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.00021 0.00000 28 3PZ 0.00003 -0.00130 0.00000 0.00000 -0.00471 29 4S -0.00011 0.00365 0.00000 0.00000 0.00070 30 4PX 0.00000 0.00000 -0.00017 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 -0.00017 0.00000 32 4PZ -0.00012 0.00369 0.00000 0.00000 -0.00188 33 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00000 -0.00021 0.00000 0.00000 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0.00000 0.00000 0.02046 -0.03247 26 3PX 0.00000 0.01211 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.01211 0.00000 0.00000 28 3PZ 0.02046 0.00000 0.00000 0.15963 -0.02184 29 4S -0.03247 0.00000 0.00000 -0.02184 -0.02440 30 4PX 0.00000 0.00534 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00534 0.00000 0.00000 32 4PZ -0.01989 0.00000 0.00000 0.04303 -0.03153 33 5XX -0.00050 0.00000 0.00000 -0.00177 0.00009 34 5YY -0.00050 0.00000 0.00000 -0.00177 0.00009 35 5ZZ 0.00659 0.00000 0.00000 0.01774 0.00016 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00479 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00479 0.00000 0.00000 11 12 13 14 15 11 4PX 0.23248 12 4PY 0.00000 0.23248 13 4PZ 0.00000 0.00000 0.04997 14 5XX 0.00000 0.00000 0.00000 0.00217 15 5YY 0.00000 0.00000 0.00000 0.00072 0.00217 16 5ZZ 0.00000 0.00000 0.00000 -0.00086 -0.00086 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 S 1S 0.00000 0.00000 -0.00012 0.00000 0.00000 21 2S 0.00000 0.00000 0.00369 0.00000 0.00000 22 2PX -0.00017 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00188 0.00000 0.00000 25 3S 0.00000 0.00000 -0.01989 -0.00050 -0.00050 26 3PX 0.00534 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00534 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.04303 -0.00177 -0.00177 29 4S 0.00000 0.00000 -0.03153 0.00009 0.00009 30 4PX -0.00876 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.00876 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.01241 -0.00178 -0.00178 33 5XX 0.00000 0.00000 -0.00178 0.00002 0.00001 34 5YY 0.00000 0.00000 -0.00178 0.00001 0.00002 35 5ZZ 0.00000 0.00000 0.00673 -0.00014 -0.00014 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00345 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00345 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.01107 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00567 19 5YZ 0.00000 0.00000 0.00000 0.00567 20 2 S 1S 0.00000 0.00000 0.00000 0.00000 2.15423 21 2S -0.00021 0.00000 0.00000 0.00000 -0.15828 22 2PX 0.00000 0.00000 -0.00005 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00005 0.00000 24 2PZ -0.00039 0.00000 0.00000 0.00000 0.00000 25 3S 0.00659 0.00000 0.00000 0.00000 0.00036 26 3PX 0.00000 0.00000 0.00479 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00479 0.00000 28 3PZ 0.01774 0.00000 0.00000 0.00000 0.00000 29 4S 0.00016 0.00000 0.00000 0.00000 0.00235 30 4PX 0.00000 0.00000 0.00345 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00345 0.00000 32 4PZ 0.00673 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00014 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00014 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00233 0.00000 0.00000 0.00000 0.00007 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00042 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00042 0.00000 21 22 23 24 25 21 2S 2.36387 22 2PX 0.00000 2.07698 23 2PY 0.00000 0.00000 2.07698 24 2PZ 0.00000 0.00000 0.00000 2.05514 25 3S -0.13578 0.00000 0.00000 0.00000 1.24443 26 3PX 0.00000 -0.07434 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.07434 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05460 0.00000 29 4S -0.07297 0.00000 0.00000 0.00000 0.44299 30 4PX 0.00000 -0.01225 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01225 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00577 0.00000 33 5XX -0.00447 0.00000 0.00000 0.00000 -0.01393 34 5YY -0.00447 0.00000 0.00000 0.00000 -0.01393 35 5ZZ -0.00527 0.00000 0.00000 0.00000 -0.00498 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.79254 27 3PY 0.00000 0.79254 28 3PZ 0.00000 0.00000 0.61533 29 4S 0.00000 0.00000 0.00000 0.27778 30 4PX 0.26772 0.00000 0.00000 0.00000 0.23248 31 4PY 0.00000 0.26772 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.10461 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00028 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00028 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.01283 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.23248 32 4PZ 0.00000 0.04997 33 5XX 0.00000 0.00000 0.00217 34 5YY 0.00000 0.00000 0.00072 0.00217 35 5ZZ 0.00000 0.00000 -0.00086 -0.00086 0.01107 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00567 38 5YZ 0.00000 0.00000 0.00567 Gross orbital populations: Total Alpha Beta Spin 1 1 S 1S 1.99865 0.99932 0.99933 0.00000 2 2S 1.98877 0.99447 0.99430 0.00017 3 2PX 1.98996 0.99647 0.99349 0.00298 4 2PY 1.98996 0.99647 0.99349 0.00298 5 2PZ 1.98805 0.99401 0.99404 -0.00003 6 3S 1.48092 0.74072 0.74020 0.00052 7 3PX 1.00794 0.68687 0.32107 0.36580 8 3PY 1.00794 0.68687 0.32107 0.36580 9 3PZ 0.87485 0.43773 0.43712 0.00062 10 4S 0.53223 0.26685 0.26538 0.00147 11 4PX 0.48782 0.30915 0.17867 0.13047 12 4PY 0.48782 0.30915 0.17867 0.13047 13 4PZ 0.15771 0.07141 0.08629 -0.01488 14 5XX -0.02009 -0.00450 -0.01558 0.01108 15 5YY -0.02009 -0.00450 -0.01558 0.01108 16 5ZZ 0.01900 0.00448 0.01451 -0.01003 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01428 0.00752 0.00677 0.00075 19 5YZ 0.01428 0.00752 0.00677 0.00075 20 2 S 1S 1.99865 0.99932 0.99933 0.00000 21 2S 1.98877 0.99447 0.99430 0.00017 22 2PX 1.98996 0.99647 0.99349 0.00298 23 2PY 1.98996 0.99647 0.99349 0.00298 24 2PZ 1.98805 0.99401 0.99404 -0.00003 25 3S 1.48092 0.74072 0.74020 0.00052 26 3PX 1.00794 0.68687 0.32107 0.36580 27 3PY 1.00794 0.68687 0.32107 0.36580 28 3PZ 0.87485 0.43773 0.43712 0.00062 29 4S 0.53223 0.26685 0.26538 0.00147 30 4PX 0.48782 0.30915 0.17867 0.13047 31 4PY 0.48782 0.30915 0.17867 0.13047 32 4PZ 0.15771 0.07141 0.08629 -0.01488 33 5XX -0.02009 -0.00450 -0.01558 0.01108 34 5YY -0.02009 -0.00450 -0.01558 0.01108 35 5ZZ 0.01900 0.00448 0.01451 -0.01003 36 5XY 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01428 0.00752 0.00677 0.00075 38 5YZ 0.01428 0.00752 0.00677 0.00075 Condensed to atoms (all electrons): 1 2 1 S 15.841604 0.158396 2 S 0.158396 15.841604 Atomic-Atomic Spin Densities. 1 2 1 S 1.343658 -0.343658 2 S -0.343658 1.343658 Mulliken charges and spin densities: 1 2 1 S 0.000000 1.000000 2 S 0.000000 1.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 S 0.000000 1.000000 2 S 0.000000 1.000000 APT charges: 1 1 S 0.000000 2 S 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 2 S 0.000000 Electronic spatial extent (au): = 162.8452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8087 YY= -25.8087 ZZ= -24.6445 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3880 YY= -0.3880 ZZ= 0.7761 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= -33.3468 YYYY= -33.3468 ZZZZ= -162.5677 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.1156 XXZZ= -35.3028 YYZZ= -35.3028 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.028011879036D+01 E-N=-2.033046584620D+03 KE= 7.938959514381D+02 Symmetry AG KE= 3.231495136576D+02 Symmetry B1G KE= 4.965087031874D-35 Symmetry B2G KE= 3.713176342924D+01 Symmetry B3G KE= 3.713176342924D+01 Symmetry AU KE= 1.452521901608D-34 Symmetry B1U KE= 3.195304148684D+02 Symmetry B2U KE= 3.847624802683D+01 Symmetry B3U KE= 3.847624802683D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -88.933875 120.976210 2 (SGG)--O -88.933858 120.978913 3 (SGG)--O -7.995987 18.502554 4 (SGU)--O -7.995905 18.499329 5 (SGG)--O -5.958241 17.511311 6 (SGU)--O -5.957671 17.502169 7 (PIU)--O -5.957496 17.524934 8 (PIU)--O -5.957496 17.524934 9 (PIG)--O -5.957495 17.519182 10 (PIG)--O -5.957495 17.519182 11 (SGG)--O -0.844979 2.427199 12 (SGU)--O -0.639843 2.794154 13 (SGG)--O -0.404248 2.176537 14 (PIU)--O -0.380396 1.771143 15 (PIU)--O -0.380396 1.771143 16 (PIG)--O -0.253001 2.090569 17 (PIG)--O -0.253001 2.090569 18 (SGU)--V -0.019815 2.144080 19 (SGG)--V 0.218232 1.405265 20 (SGG)--V 0.276378 1.808603 21 (SGU)--V 0.322998 2.401642 22 (PIU)--V 0.324895 2.106331 23 (PIU)--V 0.324895 2.106331 24 (PIG)--V 0.370051 2.154924 25 (PIG)--V 0.370051 2.154924 26 (SGU)--V 0.470357 2.318727 27 (PIU)--V 0.564206 2.137090 28 (PIU)--V 0.564206 2.137090 29 (DLTG)--V 0.681734 2.237926 30 (DLTG)--V 0.681734 2.237926 31 (DLTU)--V 0.739750 2.313081 32 (DLTU)--V 0.739750 2.313081 33 (SGG)--V 0.752501 2.655176 34 (PIG)--V 0.924321 2.534154 35 (PIG)--V 0.924321 2.534154 36 (SGU)--V 1.258036 3.263133 37 (SGG)--V 3.750636 13.102259 38 (SGU)--V 3.916710 13.059344 Orbital energies and kinetic energies (beta): 1 2 1 (SGU)--O -88.927768 120.979650 2 (SGG)--O -88.927751 120.982331 3 (SGG)--O -7.990109 18.503655 4 (SGU)--O -7.990000 18.501048 5 (SGG)--O -5.954985 17.512614 6 (SGU)--O -5.954403 17.504217 7 (PIU)--O -5.945743 17.527803 8 (PIU)--O -5.945743 17.527803 9 (PIG)--O -5.945733 17.522013 10 (PIG)--O -5.945733 17.522013 11 (SGG)--O -0.815308 2.396385 12 (SGU)--O -0.585323 2.773638 13 (SGG)--O -0.381295 2.158014 14 (PIU)--O -0.328565 1.652368 15 (PIU)--O -0.328565 1.652368 16 (PIG)--V -0.145773 1.937465 17 (PIG)--V -0.145773 1.937465 18 (SGU)--V -0.001069 2.141186 19 (SGG)--V 0.224484 1.368188 20 (SGG)--V 0.290449 1.884625 21 (SGU)--V 0.335017 2.459995 22 (PIU)--V 0.344767 2.200291 23 (PIU)--V 0.344767 2.200291 24 (PIG)--V 0.394866 2.303012 25 (PIG)--V 0.394866 2.303012 26 (SGU)--V 0.486325 2.295708 27 (PIU)--V 0.597763 2.159037 28 (PIU)--V 0.597763 2.159037 29 (DLTG)--V 0.738634 2.237926 30 (DLTG)--V 0.738634 2.237926 31 (SGG)--V 0.774954 2.679007 32 (DLTU)--V 0.800499 2.313081 33 (DLTU)--V 0.800499 2.313081 34 (PIG)--V 0.956541 2.536340 35 (PIG)--V 0.956541 2.536340 36 (SGU)--V 1.279378 3.255233 37 (SGG)--V 3.769321 13.082999 38 (SGU)--V 3.935133 13.048113 Total kinetic energy from orbitals= 7.938959514381D+02 Exact polarizability: 15.413 0.000 15.413 0.000 0.000 53.296 Approx polarizability: 21.007 0.000 21.007 0.000 0.000 117.647 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 S(33) 0.06587 11.31286 4.03671 3.77357 2 S(33) 0.06587 11.31286 4.03671 3.77357 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.198503 1.198503 -2.397006 2 Atom 1.198503 1.198503 -2.397006 -------------------------------------------------------- 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 -2.3970 -98.275 -35.067 -32.781 0.0000 0.0000 1.0000 1 S(33) Bbb 1.1985 49.138 17.533 16.391 0.0000 1.0000 0.0000 Bcc 1.1985 49.138 17.533 16.391 1.0000 0.0000 0.0000 Baa -2.3970 -98.275 -35.067 -32.781 0.0000 0.0000 1.0000 2 S(33) Bbb 1.1985 49.138 17.533 16.391 0.0000 1.0000 0.0000 Bcc 1.1985 49.138 17.533 16.391 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- ******************************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 Analyzing the SCF density Job title: s2 triplet Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 2 S 1 S Cor( 2S) 1.99978 3 S 1 S Val( 3S) 1.86917 4 S 1 S Ryd( 4S) 0.01008 5 S 1 S Ryd( 5S) 0.00000 6 S 1 px Cor( 2p) 1.99997 7 S 1 px Val( 3p) 1.49120 8 S 1 px Ryd( 4p) 0.00279 9 S 1 py Cor( 2p) 1.99997 10 S 1 py Val( 3p) 1.49120 11 S 1 py Ryd( 4p) 0.00279 12 S 1 pz Cor( 2p) 1.99989 13 S 1 pz Val( 3p) 1.10506 14 S 1 pz Ryd( 4p) 0.00707 15 S 1 dxy Ryd( 3d) 0.00000 16 S 1 dxz Ryd( 3d) 0.00604 17 S 1 dyz Ryd( 3d) 0.00604 18 S 1 dx2y2 Ryd( 3d) 0.00000 19 S 1 dz2 Ryd( 3d) 0.00894 20 S 2 S Cor( 1S) 2.00000 21 S 2 S Cor( 2S) 1.99978 22 S 2 S Val( 3S) 1.86917 23 S 2 S Ryd( 4S) 0.01008 24 S 2 S Ryd( 5S) 0.00000 25 S 2 px Cor( 2p) 1.99997 26 S 2 px Val( 3p) 1.49120 27 S 2 px Ryd( 4p) 0.00279 28 S 2 py Cor( 2p) 1.99997 29 S 2 py Val( 3p) 1.49120 30 S 2 py Ryd( 4p) 0.00279 31 S 2 pz Cor( 2p) 1.99989 32 S 2 pz Val( 3p) 1.10506 33 S 2 pz Ryd( 4p) 0.00707 34 S 2 dxy Ryd( 3d) 0.00000 35 S 2 dxz Ryd( 3d) 0.00604 36 S 2 dyz Ryd( 3d) 0.00604 37 S 2 dx2y2 Ryd( 3d) 0.00000 38 S 2 dz2 Ryd( 3d) 0.00894 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.00000 9.99962 5.95663 0.04376 16.00000 S 2 0.00000 9.99962 5.95663 0.04376 16.00000 ======================================================================= * Total * 0.00000 19.99924 11.91325 0.08751 32.00000 Natural Population -------------------------------------------------------- Core 19.99924 ( 99.9962% of 20) Valence 11.91325 ( 99.2771% of 12) Natural Minimal Basis 31.91249 ( 99.7265% of 32) Natural Rydberg Basis 0.08751 ( 0.2735% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.87)3p( 4.09)4S( 0.01)3d( 0.02)4p( 0.01) S 2 [core]3S( 1.87)3p( 4.09)4S( 0.01)3d( 0.02)4p( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 1.00000 -88.21494 2 S 1 S Cor( 2S) 0.99989 -8.55458 3 S 1 S Val( 3S) 0.93863 -0.81465 4 S 1 S Ryd( 4S) 0.00502 0.36536 5 S 1 S Ryd( 5S) 0.00000 3.79386 6 S 1 px Cor( 2p) 1.00000 -5.95654 7 S 1 px Val( 3p) 0.99477 -0.31348 8 S 1 px Ryd( 4p) 0.00255 0.34866 9 S 1 py Cor( 2p) 1.00000 -5.95654 10 S 1 py Val( 3p) 0.99477 -0.31348 11 S 1 py Ryd( 4p) 0.00255 0.34866 12 S 1 pz Cor( 2p) 0.99995 -5.95570 13 S 1 pz Val( 3p) 0.54837 -0.26283 14 S 1 pz Ryd( 4p) 0.00368 0.33836 15 S 1 dxy Ryd( 3d) 0.00000 0.71074 16 S 1 dxz Ryd( 3d) 0.00268 0.73891 17 S 1 dyz Ryd( 3d) 0.00268 0.73891 18 S 1 dx2y2 Ryd( 3d) 0.00000 0.71074 19 S 1 dz2 Ryd( 3d) 0.00446 0.94583 20 S 2 S Cor( 1S) 1.00000 -88.21494 21 S 2 S Cor( 2S) 0.99989 -8.55458 22 S 2 S Val( 3S) 0.93863 -0.81465 23 S 2 S Ryd( 4S) 0.00502 0.36536 24 S 2 S Ryd( 5S) 0.00000 3.79386 25 S 2 px Cor( 2p) 1.00000 -5.95654 26 S 2 px Val( 3p) 0.99477 -0.31348 27 S 2 px Ryd( 4p) 0.00255 0.34866 28 S 2 py Cor( 2p) 1.00000 -5.95654 29 S 2 py Val( 3p) 0.99477 -0.31348 30 S 2 py Ryd( 4p) 0.00255 0.34866 31 S 2 pz Cor( 2p) 0.99995 -5.95570 32 S 2 pz Val( 3p) 0.54837 -0.26283 33 S 2 pz Ryd( 4p) 0.00368 0.33836 34 S 2 dxy Ryd( 3d) 0.00000 0.71074 35 S 2 dxz Ryd( 3d) 0.00268 0.73891 36 S 2 dyz Ryd( 3d) 0.00268 0.73891 37 S 2 dx2y2 Ryd( 3d) 0.00000 0.71074 38 S 2 dz2 Ryd( 3d) 0.00446 0.94583 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 -0.50000 4.99983 3.47654 0.02363 8.50000 S 2 -0.50000 4.99983 3.47654 0.02363 8.50000 ======================================================================= * Total * -1.00000 9.99966 6.95308 0.04726 17.00000 Natural Population -------------------------------------------------------- Core 9.99966 ( 99.9966% of 10) Valence 6.95308 ( 99.3297% of 7) Natural Minimal Basis 16.95274 ( 99.7220% of 17) Natural Rydberg Basis 0.04726 ( 0.2780% of 17) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 0.94)3p( 2.54)4S( 0.01)3d( 0.01)4p( 0.01) S 2 [core]3S( 0.94)3p( 2.54)4S( 0.01)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 16.98252 0.01748 10 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99966 ( 99.997% of 10) Valence Lewis 6.98286 ( 99.755% of 7) ================== ============================ Total Lewis 16.98252 ( 99.897% of 17) ----------------------------------------------------- Valence non-Lewis 0.00005 ( 0.000% of 17) Rydberg non-Lewis 0.01743 ( 0.103% of 17) ================== ============================ Total non-Lewis 0.01748 ( 0.103% of 17) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 13.02%)p 6.62( 86.17%)d 0.06( 0.81%) 0.0000 0.0000 -0.3477 0.0966 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9246 -0.0832 0.0000 0.0000 0.0000 0.0000 -0.0897 ( 50.00%) 0.7071* S 2 s( 13.02%)p 6.62( 86.17%)d 0.06( 0.81%) 0.0000 0.0000 -0.3477 0.0966 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9246 0.0832 0.0000 0.0000 0.0000 0.0000 -0.0897 2. (1.00000) 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. (0.99989) 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. (1.00000) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 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. (1.00000) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99995) 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. (1.00000) CR ( 1) S 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99989) CR ( 2) S 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.00000) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.00000) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.99995) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.99992) LP ( 1) S 1 s( 87.86%)p 0.14( 12.10%)d 0.00( 0.04%) 0.0000 0.0000 0.9372 0.0175 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3478 -0.0096 0.0000 0.0000 0.0000 0.0000 -0.0200 13. (0.99576) LP ( 2) S 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9995 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0130 0.0000 0.0000 0.0000 14. (0.99576) LP ( 3) S 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9995 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0130 0.0000 0.0000 15. (0.99992) LP ( 1) S 2 s( 87.86%)p 0.14( 12.10%)d 0.00( 0.04%) 0.0000 0.0000 0.9372 0.0175 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3478 0.0096 0.0000 0.0000 0.0000 0.0000 -0.0200 16. (0.99576) LP ( 2) S 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9995 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0130 0.0000 0.0000 0.0000 17. (0.99576) LP ( 3) S 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9995 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0130 0.0000 0.0000 18. (0.00425) RY*( 1) S 1 s( 0.00%)p 1.00( 40.86%)d 1.45( 59.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 0.6391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7690 0.0000 0.0000 0.0000 19. (0.00425) RY*( 2) S 1 s( 0.00%)p 1.00( 40.86%)d 1.45( 59.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 0.6391 0.0000 0.0000 0.0000 0.0000 0.0000 0.7690 0.0000 0.0000 20. (0.00019) RY*( 3) S 1 s( 23.95%)p 2.94( 70.33%)d 0.24( 5.72%) 0.0000 0.0000 0.0285 0.4865 -0.0453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1378 -0.8272 0.0000 0.0000 0.0000 0.0000 -0.2391 21. (0.00003) RY*( 4) S 1 s( 3.28%)p 3.20( 10.52%)d26.25( 86.20%) 22. (0.00000) RY*( 5) S 1 s( 97.15%)p 0.01( 0.80%)d 0.02( 2.05%) 23. (0.00000) RY*( 6) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) S 1 s( 0.00%)p 1.00( 59.16%)d 0.69( 40.84%) 25. (0.00000) RY*( 8) S 1 s( 0.00%)p 1.00( 59.16%)d 0.69( 40.84%) 26. (0.00000) RY*( 9) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) S 1 s( 74.74%)p 0.27( 20.08%)d 0.07( 5.19%) 28. (0.00425) RY*( 1) S 2 s( 0.00%)p 1.00( 40.86%)d 1.45( 59.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.6391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7690 0.0000 0.0000 0.0000 29. (0.00425) RY*( 2) S 2 s( 0.00%)p 1.00( 40.86%)d 1.45( 59.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.6391 0.0000 0.0000 0.0000 0.0000 0.0000 0.7690 0.0000 0.0000 30. (0.00019) RY*( 3) S 2 s( 23.95%)p 2.94( 70.33%)d 0.24( 5.72%) 0.0000 0.0000 0.0285 0.4865 -0.0453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1378 0.8272 0.0000 0.0000 0.0000 0.0000 -0.2391 31. (0.00003) RY*( 4) S 2 s( 3.28%)p 3.20( 10.52%)d26.25( 86.20%) 32. (0.00000) RY*( 5) S 2 s( 97.15%)p 0.01( 0.80%)d 0.02( 2.05%) 33. (0.00000) RY*( 6) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7) S 2 s( 0.00%)p 1.00( 59.16%)d 0.69( 40.84%) 35. (0.00000) RY*( 8) S 2 s( 0.00%)p 1.00( 59.16%)d 0.69( 40.84%) 36. (0.00000) RY*( 9) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10) S 2 s( 74.74%)p 0.27( 20.08%)d 0.07( 5.19%) 38. (0.00005) BD*( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 13.02%)p 6.62( 86.17%)d 0.06( 0.81%) ( 50.00%) -0.7071* S 2 s( 13.02%)p 6.62( 86.17%)d 0.06( 0.81%) 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 ======================================================================================== 13. LP ( 2) S 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3) S 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2) S 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3) S 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 / 30. RY*( 3) S 2 0.64 8.91 0.096 8. CR ( 2) S 2 / 20. RY*( 3) S 1 0.64 8.91 0.096 13. LP ( 2) S 1 / 28. RY*( 1) S 2 2.31 0.86 0.056 14. LP ( 3) S 1 / 29. RY*( 2) S 2 2.31 0.86 0.056 16. LP ( 2) S 2 / 18. RY*( 1) S 1 2.31 0.86 0.056 17. LP ( 3) S 2 / 19. RY*( 2) S 1 2.31 0.86 0.056 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (S2) 1. BD ( 1) S 1 - S 2 1.00000 -0.66544 2. CR ( 1) S 1 1.00000 -88.21494 3. CR ( 2) S 1 0.99989 -8.55465 30(v) 4. CR ( 3) S 1 1.00000 -5.95654 5. CR ( 4) S 1 1.00000 -5.95654 6. CR ( 5) S 1 0.99995 -5.95570 7. CR ( 1) S 2 1.00000 -88.21494 8. CR ( 2) S 2 0.99989 -8.55465 20(v) 9. CR ( 3) S 2 1.00000 -5.95654 10. CR ( 4) S 2 1.00000 -5.95654 11. CR ( 5) S 2 0.99995 -5.95570 12. LP ( 1) S 1 0.99992 -0.77278 13. LP ( 2) S 1 0.99576 -0.31397 28(v) 14. LP ( 3) S 1 0.99576 -0.31397 29(v) 15. LP ( 1) S 2 0.99992 -0.77278 16. LP ( 2) S 2 0.99576 -0.31397 18(v) 17. LP ( 3) S 2 0.99576 -0.31397 19(v) 18. RY*( 1) S 1 0.00425 0.54592 19. RY*( 2) S 1 0.00425 0.54592 20. RY*( 3) S 1 0.00019 0.35575 21. RY*( 4) S 1 0.00003 0.99178 22. RY*( 5) S 1 0.00000 3.68395 23. RY*( 6) S 1 0.00000 0.71074 24. RY*( 7) S 1 0.00000 0.54213 25. RY*( 8) S 1 0.00000 0.54213 26. RY*( 9) S 1 0.00000 0.71074 27. RY*( 10) S 1 0.00000 0.38620 28. RY*( 1) S 2 0.00425 0.54592 29. RY*( 2) S 2 0.00425 0.54592 30. RY*( 3) S 2 0.00019 0.35575 31. RY*( 4) S 2 0.00003 0.99178 32. RY*( 5) S 2 0.00000 3.68395 33. RY*( 6) S 2 0.00000 0.71074 34. RY*( 7) S 2 0.00000 0.54213 35. RY*( 8) S 2 0.00000 0.54213 36. RY*( 9) S 2 0.00000 0.71074 37. RY*( 10) S 2 0.00000 0.38620 38. BD*( 1) S 1 - S 2 0.00005 0.10761 ------------------------------- Total Lewis 16.98252 ( 99.8972%) Valence non-Lewis 0.00005 ( 0.0003%) Rydberg non-Lewis 0.01743 ( 0.1025%) ------------------------------- Total unit 1 17.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 1.00000 -88.20923 2 S 1 S Cor( 2S) 0.99989 -8.54848 3 S 1 S Val( 3S) 0.93054 -0.76444 4 S 1 S Ryd( 4S) 0.00507 0.38189 5 S 1 S Ryd( 5S) 0.00000 3.81250 6 S 1 px Cor( 2p) 0.99998 -5.94481 7 S 1 px Val( 3p) 0.49643 -0.23080 8 S 1 px Ryd( 4p) 0.00024 0.36957 9 S 1 py Cor( 2p) 0.99998 -5.94481 10 S 1 py Val( 3p) 0.49643 -0.23080 11 S 1 py Ryd( 4p) 0.00024 0.36957 12 S 1 pz Cor( 2p) 0.99994 -5.95245 13 S 1 pz Val( 3p) 0.55669 -0.24910 14 S 1 pz Ryd( 4p) 0.00339 0.34303 15 S 1 dxy Ryd( 3d) 0.00000 0.76957 16 S 1 dxz Ryd( 3d) 0.00336 0.77011 17 S 1 dyz Ryd( 3d) 0.00336 0.77011 18 S 1 dx2y2 Ryd( 3d) 0.00000 0.76957 19 S 1 dz2 Ryd( 3d) 0.00448 0.96981 20 S 2 S Cor( 1S) 1.00000 -88.20923 21 S 2 S Cor( 2S) 0.99989 -8.54848 22 S 2 S Val( 3S) 0.93054 -0.76444 23 S 2 S Ryd( 4S) 0.00507 0.38189 24 S 2 S Ryd( 5S) 0.00000 3.81250 25 S 2 px Cor( 2p) 0.99998 -5.94481 26 S 2 px Val( 3p) 0.49643 -0.23080 27 S 2 px Ryd( 4p) 0.00024 0.36957 28 S 2 py Cor( 2p) 0.99998 -5.94481 29 S 2 py Val( 3p) 0.49643 -0.23080 30 S 2 py Ryd( 4p) 0.00024 0.36957 31 S 2 pz Cor( 2p) 0.99994 -5.95245 32 S 2 pz Val( 3p) 0.55669 -0.24910 33 S 2 pz Ryd( 4p) 0.00339 0.34303 34 S 2 dxy Ryd( 3d) 0.00000 0.76957 35 S 2 dxz Ryd( 3d) 0.00336 0.77011 36 S 2 dyz Ryd( 3d) 0.00336 0.77011 37 S 2 dx2y2 Ryd( 3d) 0.00000 0.76957 38 S 2 dz2 Ryd( 3d) 0.00448 0.96981 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.50000 4.99979 2.48009 0.02013 7.50000 S 2 0.50000 4.99979 2.48009 0.02013 7.50000 ======================================================================= * Total * 1.00000 9.99958 4.96017 0.04025 15.00000 Natural Population -------------------------------------------------------- Core 9.99958 ( 99.9958% of 10) Valence 4.96017 ( 99.2035% of 5) Natural Minimal Basis 14.95975 ( 99.7317% of 15) Natural Rydberg Basis 0.04025 ( 0.2683% of 15) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 0.93)3p( 1.55)4S( 0.01)3d( 0.01) S 2 [core]3S( 0.93)3p( 1.55)4S( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 14.99909 0.00091 10 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99958 ( 99.996% of 10) Valence Lewis 4.99952 ( 99.990% of 5) ================== ============================ Total Lewis 14.99909 ( 99.994% of 15) ----------------------------------------------------- Valence non-Lewis 0.00013 ( 0.001% of 15) Rydberg non-Lewis 0.00078 ( 0.005% of 15) ================== ============================ Total non-Lewis 0.00091 ( 0.006% of 15) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9964 0.0216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0819 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* S 2 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9964 0.0216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0819 0.0000 0.0000 0.0000 2. (1.00000) BD ( 2) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9964 0.0216 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0819 0.0000 0.0000 ( 50.00%) 0.7071* S 2 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9964 0.0216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0819 0.0000 0.0000 3. (1.00000) BD ( 3) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 14.30%)p 5.93( 84.81%)d 0.06( 0.88%) 0.0000 0.0000 -0.3660 0.0953 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9174 -0.0805 0.0000 0.0000 0.0000 0.0000 -0.0940 ( 50.00%) 0.7071* S 2 s( 14.30%)p 5.93( 84.81%)d 0.06( 0.88%) 0.0000 0.0000 -0.3660 0.0953 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9174 0.0805 0.0000 0.0000 0.0000 0.0000 -0.0940 4. (1.00000) 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 5. (0.99989) 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 6. (0.99998) 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 7. (0.99998) 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 8. (0.99994) 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 9. (1.00000) CR ( 1) S 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99989) CR ( 2) S 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.99998) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.99998) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.99994) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.99976) LP ( 1) S 1 s( 86.41%)p 0.16( 13.59%)d 0.00( 0.00%) 0.0000 0.0000 0.9294 0.0192 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3686 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0019 15. (0.99976) LP ( 1) S 2 s( 86.41%)p 0.16( 13.59%)d 0.00( 0.00%) 0.0000 0.0000 0.9294 0.0192 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3686 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0019 16. (0.00031) RY*( 1) S 1 s( 50.65%)p 0.97( 49.33%)d 0.00( 0.02%) 0.0000 0.0000 0.0340 0.7108 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1224 -0.6916 0.0000 0.0000 0.0000 0.0000 -0.0150 17. (0.00007) RY*( 2) S 1 s( 7.90%)p 0.87( 6.89%)d10.79( 85.22%) 18. (0.00000) RY*( 3) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00000) RY*( 4) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 5) S 1 s( 40.76%)p 1.11( 45.38%)d 0.34( 13.86%) 21. (0.00000) RY*( 6) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*( 7) S 1 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 23. (0.00000) RY*( 8) S 1 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 24. (0.00000) RY*( 9) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(10) S 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 26. (0.00031) RY*( 1) S 2 s( 50.65%)p 0.97( 49.33%)d 0.00( 0.02%) 0.0000 0.0000 0.0340 0.7108 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1224 0.6916 0.0000 0.0000 0.0000 0.0000 -0.0150 27. (0.00007) RY*( 2) S 2 s( 7.90%)p 0.87( 6.89%)d10.79( 85.22%) 28. (0.00000) RY*( 3) S 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) RY*( 4) S 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 5) S 2 s( 40.76%)p 1.11( 45.38%)d 0.34( 13.86%) 31. (0.00000) RY*( 6) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*( 7) S 2 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 33. (0.00000) RY*( 8) S 2 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 34. (0.00000) RY*( 9) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(10) S 2 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 36. (0.00004) BD*( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) ( 50.00%) -0.7071* S 2 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 37. (0.00004) BD*( 2) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) ( 50.00%) -0.7071* S 2 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 38. (0.00005) BD*( 3) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 14.30%)p 5.93( 84.81%)d 0.06( 0.88%) ( 50.00%) -0.7071* S 2 s( 14.30%)p 5.93( 84.81%)d 0.06( 0.88%) 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 ======================================================================================== 1. BD ( 1) S 1 - S 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) S 1 - S 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 5. CR ( 2) S 1 / 26. RY*( 1) S 2 0.51 8.92 0.085 10. CR ( 2) S 2 / 16. RY*( 1) S 1 0.51 8.92 0.085 14. LP ( 1) S 1 / 26. RY*( 1) S 2 0.35 1.09 0.025 15. LP ( 1) S 2 / 16. RY*( 1) S 1 0.35 1.09 0.025 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (S2) 1. BD ( 1) S 1 - S 2 1.00000 -0.33016 2. BD ( 2) S 1 - S 2 1.00000 -0.33016 3. BD ( 3) S 1 - S 2 1.00000 -0.66913 4. CR ( 1) S 1 1.00000 -88.20923 5. CR ( 2) S 1 0.99989 -8.54858 26(v) 6. CR ( 3) S 1 0.99998 -5.94481 7. CR ( 4) S 1 0.99998 -5.94481 8. CR ( 5) S 1 0.99994 -5.95244 9. CR ( 1) S 2 1.00000 -88.20923 10. CR ( 2) S 2 0.99989 -8.54858 16(v) 11. CR ( 3) S 2 0.99998 -5.94481 12. CR ( 4) S 2 0.99998 -5.94481 13. CR ( 5) S 2 0.99994 -5.95244 14. LP ( 1) S 1 0.99976 -0.71682 26(v) 15. LP ( 1) S 2 0.99976 -0.71682 16(v) 16. RY*( 1) S 1 0.00031 0.37155 17. RY*( 2) S 1 0.00007 0.88255 18. RY*( 3) S 1 0.00000 0.37080 19. RY*( 4) S 1 0.00000 0.37080 20. RY*( 5) S 1 0.00000 0.41017 21. RY*( 6) S 1 0.00000 0.76957 22. RY*( 7) S 1 0.00000 0.76694 23. RY*( 8) S 1 0.00000 0.76694 24. RY*( 9) S 1 0.00000 0.76957 25. RY*( 10) S 1 0.00000 3.81710 26. RY*( 1) S 2 0.00031 0.37155 27. RY*( 2) S 2 0.00007 0.88255 28. RY*( 3) S 2 0.00000 0.37080 29. RY*( 4) S 2 0.00000 0.37080 30. RY*( 5) S 2 0.00000 0.41017 31. RY*( 6) S 2 0.00000 0.76957 32. RY*( 7) S 2 0.00000 0.76694 33. RY*( 8) S 2 0.00000 0.76694 34. RY*( 9) S 2 0.00000 0.76957 35. RY*( 10) S 2 0.00000 3.81710 36. BD*( 1) S 1 - S 2 0.00004 -0.12758 37. BD*( 2) S 1 - S 2 0.00004 -0.12758 38. BD*( 3) S 1 - S 2 0.00005 0.12757 ------------------------------- Total Lewis 14.99909 ( 99.9940%) Valence non-Lewis 0.00013 ( 0.0009%) Rydberg non-Lewis 0.00078 ( 0.0052%) ------------------------------- Total unit 1 15.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0009 -0.0008 0.0049 1.2784 1.2784 701.1826 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 701.1826 Red. masses -- 31.9721 Frc consts -- 9.2615 IR Inten -- 0.0000 Atom AN X Y Z 1 16 0.00 0.00 0.71 2 16 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 16 and mass 31.97207 Molecular mass: 63.94414 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 212.10736 212.10736 X 0.00000 0.70711 0.70711 Y 0.00000 0.70711 -0.70711 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.40835 Rotational constant (GHZ): 8.508621 Zero-point vibrational energy 4194.0 (Joules/Mol) 1.00239 (Kcal/Mol) Vibrational temperatures: 1008.84 (Kelvin) Zero-point correction= 0.001597 (Hartree/Particle) Thermal correction to Energy= 0.004070 Thermal correction to Enthalpy= 0.005014 Thermal correction to Gibbs Free Energy= -0.020921 Sum of electronic and zero-point Energies= -796.361293 Sum of electronic and thermal Energies= -796.358820 Sum of electronic and thermal Enthalpies= -796.357876 Sum of electronic and thermal Free Energies= -796.383811 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.554 5.795 54.585 Electronic 0.000 0.000 2.183 Translational 0.889 2.981 38.385 Rotational 0.592 1.987 13.712 Vibrational 1.073 0.827 0.305 Q Log10(Q) Ln(Q) Total Bot 0.419645D+10 9.622882 22.157505 Total V=0 0.227845D+11 10.357639 23.849345 Vib (Bot) 0.190648D+00 -0.719769 -1.657329 Vib (V=0) 0.103511D+01 0.014988 0.034511 Electronic 0.300000D+01 0.477121 1.098612 Translational 0.200982D+08 7.303156 16.816139 Rotational 0.365068D+03 2.562373 5.900083 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005908 0.000000000 0.000000000 2 16 -0.000005908 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005908 RMS 0.000003411 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005908 RMS 0.000005908 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.29744 ITU= 0 Eigenvalues --- 0.29744 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.08D-22 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64257 0.00001 0.00000 0.00002 0.00002 3.64259 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-5.867929D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9276 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-118|Freq|UB3LYP|6-31G(d,p)|S2(3)|SJS2117|15 -Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6- 31G(d,p) Freq||s2 triplet||0,3|S,0.5719389425,1.30831641,0.|S,-1.35562 41825,1.30831641,0.||Version=EM64W-G09RevD.01|State=3-SGG|HF=-796.3628 899|S2=2.004786|S2-1=0.|S2A=2.000012|RMSD=4.434e-010|RMSF=3.411e-006|Z eroPoint=0.0015974|Thermal=0.0040701|Dipole=0.,0.,0.|DipoleDeriv=0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=53.2960354,0.,1 5.413052,0.,0.,15.413052|PG=D*H [C*(S1.S1)]|NImag=0||0.29743663,0.,0.0 0000099,0.,0.,0.00000099,-0.29743663,0.,0.,0.29743663,0.,-0.00000099,0 .,0.,0.00000099,0.,0.,-0.00000099,0.,0.,0.00000099||-0.00000591,0.,0., 0.00000591,0.,0.|||@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 11:09:04 2018.