Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1456. 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 22-Mar-2018 ****************************************** %chk=H:\1st Year Models 2\rlk3917_P2.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; ---------- rlk3917_P2 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0. 0. 1.05 P 0. 0. -1.05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1 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 15 0 0.000000 0.000000 1.050000 2 15 0 0.000000 0.000000 -1.050000 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] 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 15 0 0.000000 0.000000 1.050000 2 15 0 0.000000 0.000000 -1.050000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.3997087 7.3997087 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 15 alpha electrons 15 beta electrons nuclear repulsion energy 56.6975580632 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= 1.62D-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= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 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(RB3LYP) = -682.669875230 A.U. after 10 cycles NFock= 10 Conv=0.77D-09 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (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 1-SGG. Alpha occ. eigenvalues -- -77.12685 -77.12683 -6.59410 -6.59400 -4.75578 Alpha occ. eigenvalues -- -4.75578 -4.75575 -4.75575 -4.75281 -4.75220 Alpha occ. eigenvalues -- -0.65661 -0.48744 -0.29758 -0.27160 -0.27160 Alpha virt. eigenvalues -- -0.12053 -0.12053 0.01969 0.20046 0.24936 Alpha virt. eigenvalues -- 0.29515 0.29625 0.29625 0.33906 0.33906 Alpha virt. eigenvalues -- 0.43010 0.53616 0.53616 0.63557 0.63557 Alpha virt. eigenvalues -- 0.68275 0.68694 0.68694 0.84129 0.84129 Alpha virt. eigenvalues -- 1.13826 3.32107 3.45051 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -77.12685 -77.12683 -6.59410 -6.59400 -4.75578 1 1 P 1S 0.70445 0.70447 -0.19391 -0.19386 0.00000 2 2S 0.00999 0.01001 0.72370 0.72385 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.70166 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00006 -0.00004 -0.00233 -0.00210 0.00000 6 3S -0.01919 -0.01858 0.05363 0.05540 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.01901 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00032 -0.00008 0.00014 -0.00150 0.00000 10 4S 0.00397 0.00240 -0.00941 -0.01791 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00494 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00081 -0.00004 0.00027 0.00472 0.00000 14 5XX 0.00662 0.00655 -0.01334 -0.01337 0.00000 15 5YY 0.00662 0.00655 -0.01334 -0.01337 0.00000 16 5ZZ 0.00653 0.00662 -0.01394 -0.01287 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00017 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 P 1S -0.70445 0.70447 -0.19391 0.19386 0.00000 21 2S -0.00999 0.01001 0.72370 -0.72385 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.70166 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00006 0.00004 0.00233 -0.00210 0.00000 25 3S 0.01919 -0.01858 0.05363 -0.05540 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.01901 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00032 0.00008 -0.00014 -0.00150 0.00000 29 4S -0.00397 0.00240 -0.00941 0.01791 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 -0.00494 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00081 0.00004 -0.00027 0.00472 0.00000 33 5XX -0.00662 0.00655 -0.01334 0.01337 0.00000 34 5YY -0.00662 0.00655 -0.01334 0.01337 0.00000 35 5ZZ -0.00653 0.00662 -0.01394 0.01287 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00017 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIG)--O (PIG)--O (SGG)--O (SGU)--O Eigenvalues -- -4.75578 -4.75575 -4.75575 -4.75281 -4.75220 1 1 P 1S 0.00000 0.00000 0.00000 -0.00067 -0.00062 2 2S 0.00000 0.00000 0.00000 0.00258 0.00234 3 2PX 0.00000 0.00000 0.70153 0.00000 0.00000 4 2PY 0.70166 0.70153 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.70150 0.70136 6 3S 0.00000 0.00000 0.00000 -0.00031 0.00063 7 3PX 0.00000 0.00000 0.01972 0.00000 0.00000 8 3PY 0.01901 0.01972 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.01869 0.02135 10 4S 0.00000 0.00000 0.00000 -0.00093 0.00292 11 4PX 0.00000 0.00000 -0.00679 0.00000 0.00000 12 4PY -0.00494 -0.00679 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00577 -0.00700 14 5XX 0.00000 0.00000 0.00000 0.00000 -0.00001 15 5YY 0.00000 0.00000 0.00000 0.00000 -0.00001 16 5ZZ 0.00000 0.00000 0.00000 0.00051 -0.00248 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00029 0.00000 0.00000 19 5YZ 0.00017 -0.00029 0.00000 0.00000 0.00000 20 2 P 1S 0.00000 0.00000 0.00000 -0.00067 0.00062 21 2S 0.00000 0.00000 0.00000 0.00258 -0.00234 22 2PX 0.00000 0.00000 -0.70153 0.00000 0.00000 23 2PY 0.70166 -0.70153 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 -0.70150 0.70136 25 3S 0.00000 0.00000 0.00000 -0.00031 -0.00063 26 3PX 0.00000 0.00000 -0.01972 0.00000 0.00000 27 3PY 0.01901 -0.01972 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.01869 0.02135 29 4S 0.00000 0.00000 0.00000 -0.00093 -0.00292 30 4PX 0.00000 0.00000 0.00679 0.00000 0.00000 31 4PY -0.00494 0.00679 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00577 -0.00700 33 5XX 0.00000 0.00000 0.00000 0.00000 0.00001 34 5YY 0.00000 0.00000 0.00000 0.00000 0.00001 35 5ZZ 0.00000 0.00000 0.00000 0.00051 0.00248 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00029 0.00000 0.00000 38 5YZ -0.00017 -0.00029 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.65661 -0.48744 -0.29758 -0.27160 -0.27160 1 1 P 1S 0.05132 0.05425 0.01383 0.00000 0.00000 2 2S -0.23346 -0.24835 -0.06856 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.17158 4 2PY 0.00000 0.00000 0.00000 -0.17158 0.00000 5 2PZ 0.05720 -0.04905 -0.18795 0.00000 0.00000 6 3S 0.49058 0.54755 0.13362 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.45053 8 3PY 0.00000 0.00000 0.00000 0.45053 0.00000 9 3PZ -0.13253 0.11981 0.49488 0.00000 0.00000 10 4S 0.16550 0.31152 0.20325 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.26014 12 4PY 0.00000 0.00000 0.00000 0.26014 0.00000 13 4PZ -0.00646 0.01564 0.18840 0.00000 0.00000 14 5XX -0.01883 -0.00276 0.01343 0.00000 0.00000 15 5YY -0.01883 -0.00276 0.01343 0.00000 0.00000 16 5ZZ 0.02389 -0.02510 -0.04347 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 -0.04012 19 5YZ 0.00000 0.00000 0.00000 -0.04012 0.00000 20 2 P 1S 0.05132 -0.05425 0.01383 0.00000 0.00000 21 2S -0.23346 0.24835 -0.06856 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.17158 23 2PY 0.00000 0.00000 0.00000 -0.17158 0.00000 24 2PZ -0.05720 -0.04905 0.18795 0.00000 0.00000 25 3S 0.49058 -0.54755 0.13362 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.45053 27 3PY 0.00000 0.00000 0.00000 0.45053 0.00000 28 3PZ 0.13253 0.11981 -0.49488 0.00000 0.00000 29 4S 0.16550 -0.31152 0.20325 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.26014 31 4PY 0.00000 0.00000 0.00000 0.26014 0.00000 32 4PZ 0.00646 0.01564 -0.18840 0.00000 0.00000 33 5XX -0.01883 0.00276 0.01343 0.00000 0.00000 34 5YY -0.01883 0.00276 0.01343 0.00000 0.00000 35 5ZZ 0.02389 0.02510 -0.04347 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 0.04012 38 5YZ 0.00000 0.00000 0.00000 0.04012 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGG)--V Eigenvalues -- -0.12053 -0.12053 0.01969 0.20046 0.24936 1 1 P 1S 0.00000 0.00000 -0.02421 0.03866 -0.03037 2 2S 0.00000 0.00000 0.11952 -0.02178 0.06540 3 2PX 0.00000 -0.18122 0.00000 0.00000 0.00000 4 2PY -0.18122 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14115 0.03940 0.13583 6 3S 0.00000 0.00000 -0.25729 0.97821 -0.64342 7 3PX 0.00000 0.48848 0.00000 0.00000 0.00000 8 3PY 0.48848 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.39385 -0.27619 -0.63493 10 4S 0.00000 0.00000 -1.04752 -0.86073 0.74831 11 4PX 0.00000 0.43993 0.00000 0.00000 0.00000 12 4PY 0.43993 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 1.16689 0.43124 0.79987 14 5XX 0.00000 0.00000 -0.03430 -0.07688 -0.05540 15 5YY 0.00000 0.00000 -0.03430 -0.07688 -0.05540 16 5ZZ 0.00000 0.00000 0.09434 0.23933 0.14715 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.03432 0.00000 0.00000 0.00000 19 5YZ 0.03432 0.00000 0.00000 0.00000 0.00000 20 2 P 1S 0.00000 0.00000 0.02421 0.03866 -0.03037 21 2S 0.00000 0.00000 -0.11952 -0.02178 0.06540 22 2PX 0.00000 0.18122 0.00000 0.00000 0.00000 23 2PY 0.18122 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.14115 -0.03940 -0.13583 25 3S 0.00000 0.00000 0.25729 0.97821 -0.64342 26 3PX 0.00000 -0.48848 0.00000 0.00000 0.00000 27 3PY -0.48848 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.39385 0.27619 0.63493 29 4S 0.00000 0.00000 1.04752 -0.86073 0.74831 30 4PX 0.00000 -0.43993 0.00000 0.00000 0.00000 31 4PY -0.43993 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 1.16689 -0.43124 -0.79987 33 5XX 0.00000 0.00000 0.03430 -0.07688 -0.05540 34 5YY 0.00000 0.00000 0.03430 -0.07688 -0.05540 35 5ZZ 0.00000 0.00000 -0.09434 0.23933 0.14715 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.03432 0.00000 0.00000 0.00000 38 5YZ 0.03432 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (SGU)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.29515 0.29625 0.29625 0.33906 0.33906 1 1 P 1S -0.02919 0.00000 0.00000 0.00000 0.00000 2 2S 0.01112 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.20161 0.00000 0.20616 4 2PY 0.00000 -0.20161 0.00000 0.20616 0.00000 5 2PZ 0.18394 0.00000 0.00000 0.00000 0.00000 6 3S -0.78187 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.87088 0.00000 -0.89955 8 3PY 0.00000 0.87088 0.00000 -0.89955 0.00000 9 3PZ -0.75093 0.00000 0.00000 0.00000 0.00000 10 4S 0.95440 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.77394 0.00000 1.17895 12 4PY 0.00000 -0.77394 0.00000 1.17895 0.00000 13 4PZ 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0.00000 -0.00185 0.00000 0.00001 35 5ZZ 0.00000 0.00000 0.00595 -0.00009 -0.00009 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00220 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00220 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00709 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00322 19 5YZ 0.00000 0.00000 0.00000 0.00322 20 2 P 1S 0.00000 0.00000 0.00000 0.00000 2.14697 21 2S -0.00018 0.00000 0.00000 0.00000 -0.15087 22 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00003 0.00000 24 2PZ -0.00027 0.00000 0.00000 0.00000 0.00000 25 3S 0.00630 0.00000 0.00000 0.00000 0.00011 26 3PX 0.00000 0.00000 0.00283 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00283 0.00000 28 3PZ 0.01184 0.00000 0.00000 0.00000 0.00000 29 4S 0.00133 0.00000 0.00000 0.00000 0.00241 30 4PX 0.00000 0.00000 0.00220 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00220 0.00000 32 4PZ 0.00595 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00009 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00009 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00099 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00032 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00032 0.00000 21 22 23 24 25 21 2S 2.33757 22 2PX 0.00000 2.02783 23 2PY 0.00000 0.00000 2.02783 24 2PZ 0.00000 0.00000 0.00000 2.05005 25 3S -0.11023 0.00000 0.00000 0.00000 1.12999 26 3PX 0.00000 -0.02984 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.02984 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.04665 0.00000 29 4S -0.07568 0.00000 0.00000 0.00000 0.46578 30 4PX 0.00000 -0.00775 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.00775 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00667 0.00000 33 5XX -0.00480 0.00000 0.00000 0.00000 -0.01562 34 5YY -0.00480 0.00000 0.00000 0.00000 -0.01562 35 5ZZ -0.00499 0.00000 0.00000 0.00000 -0.01398 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 0.40746 27 3PY 0.00000 0.40746 28 3PZ 0.00000 0.00000 0.55527 29 4S 0.00000 0.00000 0.00000 0.33237 30 4PX 0.15364 0.00000 0.00000 0.00000 0.13549 31 4PY 0.00000 0.15364 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12570 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00101 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00101 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.01473 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 0.13549 32 4PZ 0.00000 0.07177 33 5XX 0.00000 0.00000 0.00197 34 5YY 0.00000 0.00000 0.00066 0.00197 35 5ZZ 0.00000 0.00000 -0.00035 -0.00035 0.00709 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 0.00322 38 5YZ 0.00000 0.00000 0.00322 Gross orbital populations: 1 1 1 P 1S 1.99864 2 2S 1.99106 3 2PX 1.98826 4 2PY 1.98826 5 2PZ 1.98974 6 3S 1.41589 7 3PX 0.61253 8 3PY 0.61253 9 3PZ 0.84242 10 4S 0.59692 11 4PX 0.39066 12 4PY 0.39066 13 4PZ 0.21269 14 5XX -0.02294 15 5YY -0.02294 16 5ZZ -0.00147 17 5XY 0.00000 18 5XZ 0.00855 19 5YZ 0.00855 20 2 P 1S 1.99864 21 2S 1.99106 22 2PX 1.98826 23 2PY 1.98826 24 2PZ 1.98974 25 3S 1.41589 26 3PX 0.61253 27 3PY 0.61253 28 3PZ 0.84242 29 4S 0.59692 30 4PX 0.39066 31 4PY 0.39066 32 4PZ 0.21269 33 5XX -0.02294 34 5YY -0.02294 35 5ZZ -0.00147 36 5XY 0.00000 37 5XZ 0.00855 38 5YZ 0.00855 Condensed to atoms (all electrons): 1 2 1 P 14.502242 0.497758 2 P 0.497758 14.502242 Mulliken charges: 1 1 P 0.000000 2 P 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 2 P 0.000000 Electronic spatial extent (au): = 176.5129 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= -26.3526 YY= -26.3526 ZZ= -25.8448 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1693 YY= -0.1693 ZZ= 0.3385 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= -40.8288 YYYY= -40.8288 ZZZZ= -213.6033 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.6096 XXZZ= -41.4318 YYZZ= -41.4318 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.669755806321D+01 E-N=-1.736216817033D+03 KE= 6.799665682433D+02 Symmetry AG KE= 2.799714382890D+02 Symmetry B1G KE= 1.369320989136D-35 Symmetry B2G KE= 2.943724589649D+01 Symmetry B3G KE= 2.943724589649D+01 Symmetry AU KE= 8.305447707050D-35 Symmetry B1U KE= 2.771972318210D+02 Symmetry B2U KE= 3.196170317016D+01 Symmetry B3U KE= 3.196170317016D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -77.126851 106.045723 2 (SGG)--O -77.126826 106.049399 3 (SGG)--O -6.594096 15.693161 4 (SGU)--O -6.593996 15.689166 5 (PIU)--O -4.755782 14.722828 6 (PIU)--O -4.755782 14.722828 7 (PIG)--O -4.755755 14.718623 8 (PIG)--O -4.755755 14.718623 9 (SGG)--O -4.752813 14.715251 10 (SGU)--O -4.752197 14.715012 11 (SGG)--O -0.656612 1.893948 12 (SGU)--O -0.487437 2.148716 13 (SGG)--O -0.297584 1.633961 14 (PIU)--O -0.271596 1.258023 15 (PIU)--O -0.271596 1.258023 16 (PIG)--V -0.120529 1.458959 17 (PIG)--V -0.120529 1.458959 18 (SGU)--V 0.019686 1.509085 19 (SGG)--V 0.200461 1.239519 20 (SGG)--V 0.249363 1.567265 21 (SGU)--V 0.295146 2.008015 22 (PIU)--V 0.296246 1.832359 23 (PIU)--V 0.296246 1.832359 24 (PIG)--V 0.339057 1.938605 25 (PIG)--V 0.339057 1.938605 26 (SGU)--V 0.430099 2.121289 27 (PIU)--V 0.536159 1.807851 28 (PIU)--V 0.536159 1.807851 29 (DLTG)--V 0.635571 1.894068 30 (DLTG)--V 0.635571 1.894068 31 (SGG)--V 0.682749 2.197641 32 (DLTU)--V 0.686936 1.956757 33 (DLTU)--V 0.686936 1.956757 34 (PIG)--V 0.841288 2.148691 35 (PIG)--V 0.841288 2.148691 36 (SGU)--V 1.138263 2.808482 37 (SGG)--V 3.321067 10.958339 38 (SGU)--V 3.450506 10.985258 Total kinetic energy from orbitals= 6.799665682433D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: rlk3917_P2 Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.58874 2 P 1 S Cor( 2S) 1.99974 -6.98546 3 P 1 S Val( 3S) 1.85240 -0.64031 4 P 1 S Ryd( 4S) 0.00967 0.30720 5 P 1 S Ryd( 5S) 0.00000 3.37722 6 P 1 px Cor( 2p) 1.99997 -4.75511 7 P 1 px Val( 3p) 0.99597 -0.19125 8 P 1 px Ryd( 4p) 0.00054 0.31606 9 P 1 py Cor( 2p) 1.99997 -4.75511 10 P 1 py Val( 3p) 0.99597 -0.19125 11 P 1 py Ryd( 4p) 0.00054 0.31606 12 P 1 pz Cor( 2p) 1.99983 -4.75066 13 P 1 pz Val( 3p) 1.12958 -0.18268 14 P 1 pz Ryd( 4p) 0.00348 0.29533 15 P 1 dxy Ryd( 3d) 0.00000 0.66125 16 P 1 dxz Ryd( 3d) 0.00352 0.68485 17 P 1 dyz Ryd( 3d) 0.00352 0.68485 18 P 1 dx2y2 Ryd( 3d) 0.00000 0.66125 19 P 1 dz2 Ryd( 3d) 0.00531 0.86757 20 P 2 S Cor( 1S) 2.00000 -76.58874 21 P 2 S Cor( 2S) 1.99974 -6.98546 22 P 2 S Val( 3S) 1.85240 -0.64031 23 P 2 S Ryd( 4S) 0.00967 0.30720 24 P 2 S Ryd( 5S) 0.00000 3.37722 25 P 2 px Cor( 2p) 1.99997 -4.75511 26 P 2 px Val( 3p) 0.99597 -0.19125 27 P 2 px Ryd( 4p) 0.00054 0.31606 28 P 2 py Cor( 2p) 1.99997 -4.75511 29 P 2 py Val( 3p) 0.99597 -0.19125 30 P 2 py Ryd( 4p) 0.00054 0.31606 31 P 2 pz Cor( 2p) 1.99983 -4.75066 32 P 2 pz Val( 3p) 1.12958 -0.18268 33 P 2 pz Ryd( 4p) 0.00348 0.29533 34 P 2 dxy Ryd( 3d) 0.00000 0.66125 35 P 2 dxz Ryd( 3d) 0.00352 0.68485 36 P 2 dyz Ryd( 3d) 0.00352 0.68485 37 P 2 dx2y2 Ryd( 3d) 0.00000 0.66125 38 P 2 dz2 Ryd( 3d) 0.00531 0.86757 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00000 9.99952 4.97391 0.02657 15.00000 P 2 0.00000 9.99952 4.97391 0.02657 15.00000 ======================================================================= * Total * 0.00000 19.99904 9.94782 0.05314 30.00000 Natural Population -------------------------------------------------------- Core 19.99904 ( 99.9952% of 20) Valence 9.94782 ( 99.4782% of 10) Natural Minimal Basis 29.94686 ( 99.8229% of 30) Natural Rydberg Basis 0.05314 ( 0.1771% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.85)3p( 3.12)4S( 0.01)3d( 0.01) P 2 [core]3S( 1.85)3p( 3.12)4S( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 29.99757 0.00243 10 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99904 ( 99.995% of 20) Valence Lewis 9.99852 ( 99.985% of 10) ================== ============================ Total Lewis 29.99757 ( 99.992% of 30) ----------------------------------------------------- Valence non-Lewis 0.00028 ( 0.001% of 30) Rydberg non-Lewis 0.00215 ( 0.007% of 30) ================== ============================ Total non-Lewis 0.00243 ( 0.008% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 15.37%)p 5.47( 84.13%)d 0.03( 0.49%) 0.0000 0.0000 -0.3808 0.0936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9158 0.0517 0.0000 0.0000 0.0000 0.0000 -0.0701 ( 50.00%) 0.7071* P 2 s( 15.37%)p 5.47( 84.13%)d 0.03( 0.49%) 0.0000 0.0000 -0.3808 0.0936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9158 -0.0517 0.0000 0.0000 0.0000 0.0000 -0.0701 2. (2.00000) BD ( 2) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0593 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0593 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0593 0.0000 0.0000 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0593 0.0000 0.0000 4. (2.00000) CR ( 1) P 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. (1.99974) CR ( 2) P 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. (1.99997) CR ( 3) P 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. (1.99997) CR ( 4) P 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. (1.99983) CR ( 5) P 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. (2.00000) CR ( 1) P 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. (1.99974) CR ( 2) P 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. (1.99997) CR ( 3) P 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. (1.99997) CR ( 4) P 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. (1.99983) CR ( 5) P 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. (1.99926) LP ( 1) P 1 s( 85.44%)p 0.17( 14.55%)d 0.00( 0.01%) 0.0000 -0.0001 0.9241 0.0193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3814 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0122 15. (1.99926) LP ( 1) P 2 s( 85.44%)p 0.17( 14.55%)d 0.00( 0.01%) 0.0000 -0.0001 0.9241 0.0193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3814 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0122 16. (0.00096) RY*( 1) P 1 s( 15.92%)p 5.26( 83.73%)d 0.02( 0.35%) 0.0000 0.0000 0.0255 0.3982 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0770 0.9118 0.0000 0.0000 0.0000 0.0000 0.0594 17. (0.00010) RY*( 2) P 1 s( 3.33%)p 0.23( 0.77%)d28.77( 95.90%) 18. (0.00001) RY*( 3) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00001) RY*( 4) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 5) P 1 s( 79.95%)p 0.21( 16.82%)d 0.04( 3.23%) 21. (0.00000) RY*( 6) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*( 7) P 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 23. (0.00000) RY*( 8) P 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 24. (0.00000) RY*( 9) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(10) P 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 26. (0.00096) RY*( 1) P 2 s( 15.92%)p 5.26( 83.73%)d 0.02( 0.35%) 0.0000 0.0000 0.0255 0.3982 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0770 -0.9118 0.0000 0.0000 0.0000 0.0000 0.0594 27. (0.00010) RY*( 2) P 2 s( 3.33%)p 0.23( 0.77%)d28.77( 95.90%) 28. (0.00001) RY*( 3) P 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00001) RY*( 4) P 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 5) P 2 s( 79.95%)p 0.21( 16.82%)d 0.04( 3.23%) 31. (0.00000) RY*( 6) P 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*( 7) P 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 33. (0.00000) RY*( 8) P 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 34. (0.00000) RY*( 9) P 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(10) P 2 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 36. (0.00020) BD*( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 15.37%)p 5.47( 84.13%)d 0.03( 0.49%) 0.0000 0.0000 -0.3808 0.0936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9158 0.0517 0.0000 0.0000 0.0000 0.0000 -0.0701 ( 50.00%) -0.7071* P 2 s( 15.37%)p 5.47( 84.13%)d 0.03( 0.49%) 0.0000 0.0000 -0.3808 0.0936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9158 -0.0517 0.0000 0.0000 0.0000 0.0000 -0.0701 37. (0.00004) BD*( 2) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) ( 50.00%) -0.7071* P 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 38. (0.00004) BD*( 3) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) ( 50.00%) -0.7071* P 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 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 ======================================================================================== 2. BD ( 2) P 1 - P 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) P 1 - P 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: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. CR ( 2) P 1 / 26. RY*( 1) P 2 1.33 7.30 0.088 10. CR ( 2) P 2 / 16. RY*( 1) P 1 1.33 7.30 0.088 14. LP ( 1) P 1 / 26. RY*( 1) P 2 0.93 0.92 0.026 15. LP ( 1) P 2 / 16. RY*( 1) P 1 0.93 0.92 0.026 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P2) 1. BD ( 1) P 1 - P 2 2.00000 -0.52616 2. BD ( 2) P 1 - P 2 2.00000 -0.27278 3. BD ( 3) P 1 - P 2 2.00000 -0.27278 4. CR ( 1) P 1 2.00000 -76.58874 5. CR ( 2) P 1 1.99974 -6.98561 26(v) 6. CR ( 3) P 1 1.99997 -4.75511 7. CR ( 4) P 1 1.99997 -4.75511 8. CR ( 5) P 1 1.99983 -4.75066 9. CR ( 1) P 2 2.00000 -76.58874 10. CR ( 2) P 2 1.99974 -6.98561 16(v) 11. CR ( 3) P 2 1.99997 -4.75511 12. CR ( 4) P 2 1.99997 -4.75511 13. CR ( 5) P 2 1.99983 -4.75066 14. LP ( 1) P 1 1.99926 -0.60412 26(v) 15. LP ( 1) P 2 1.99926 -0.60412 16(v) 16. RY*( 1) P 1 0.00096 0.31091 17. RY*( 2) P 1 0.00010 0.81334 18. RY*( 3) P 1 0.00001 0.31723 19. RY*( 4) P 1 0.00001 0.31723 20. RY*( 5) P 1 0.00000 0.32668 21. RY*( 6) P 1 0.00000 0.66125 22. RY*( 7) P 1 0.00000 0.68224 23. RY*( 8) P 1 0.00000 0.68224 24. RY*( 9) P 1 0.00000 0.66125 25. RY*( 10) P 1 0.00000 3.37638 26. RY*( 1) P 2 0.00096 0.31091 27. RY*( 2) P 2 0.00010 0.81334 28. RY*( 3) P 2 0.00001 0.31723 29. RY*( 4) P 2 0.00001 0.31723 30. RY*( 5) P 2 0.00000 0.32668 31. RY*( 6) P 2 0.00000 0.66125 32. RY*( 7) P 2 0.00000 0.68224 33. RY*( 8) P 2 0.00000 0.68224 34. RY*( 9) P 2 0.00000 0.66125 35. RY*( 10) P 2 0.00000 3.37638 36. BD*( 1) P 1 - P 2 0.00020 0.12873 37. BD*( 2) P 1 - P 2 0.00004 -0.10685 38. BD*( 3) P 1 - P 2 0.00004 -0.10685 ------------------------------- Total Lewis 29.99757 ( 99.9919%) Valence non-Lewis 0.00028 ( 0.0009%) Rydberg non-Lewis 0.00215 ( 0.0072%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 -0.088910611 2 15 0.000000000 0.000000000 0.088910611 ------------------------------------------------------------------- Cartesian Forces: Max 0.088910611 RMS 0.051332565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088910611 RMS 0.088910611 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 0.25264 ITU= 0 Eigenvalues --- 0.25264 RFO step: Lambda=-2.81530503D-02 EMin= 2.52637009D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.947 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.18D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96842 -0.08891 0.00000 -0.30000 -0.30000 3.66842 Item Value Threshold Converged? Maximum Force 0.088911 0.000450 NO RMS Force 0.088911 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-1.530452D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.970623 2 15 0 0.000000 0.000000 -0.970623 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] 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 15 0 0.000000 0.000000 0.970623 2 15 0 0.000000 0.000000 -0.970623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.6594776 8.6594776 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 15 alpha electrons 15 beta electrons nuclear repulsion energy 61.3342258375 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= 1.51D-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: "H:\1st Year Models 2\rlk3917_P2.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: Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (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) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 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(RB3LYP) = -682.688092201 A.U. after 9 cycles NFock= 9 Conv=0.38D-09 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 -0.023843520 2 15 0.000000000 0.000000000 0.023843520 ------------------------------------------------------------------- Cartesian Forces: Max 0.023843520 RMS 0.013766063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023843520 RMS 0.023843520 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= -1.82D-02 DEPred=-1.53D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.19D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.21689 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21689 RFO step: Lambda= 0.00000000D+00 EMin= 2.16890302D-01 Quartic linear search produced a step of 0.23713. Iteration 1 RMS(Cart)= 0.05030386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.18D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66842 -0.02384 -0.07114 0.00000 -0.07114 3.59728 Item Value Threshold Converged? Maximum Force 0.023844 0.000450 NO RMS Force 0.023844 0.000300 NO Maximum Displacement 0.035570 0.001800 NO RMS Displacement 0.050304 0.001200 NO Predicted change in Energy=-1.147401D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.951800 2 15 0 0.000000 0.000000 -0.951800 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] 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 15 0 0.000000 0.000000 0.951800 2 15 0 0.000000 0.000000 -0.951800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.0053663 9.0053663 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 15 alpha electrons 15 beta electrons nuclear repulsion energy 62.5471800276 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= 1.47D-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: "H:\1st Year Models 2\rlk3917_P2.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: Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (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) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 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(RB3LYP) = -682.688944949 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000588250 2 15 0.000000000 0.000000000 -0.000588250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588250 RMS 0.000339627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000588250 RMS 0.000588250 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -8.53D-04 DEPred=-1.15D-03 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 7.11D-02 DXNew= 8.4853D-01 2.1342D-01 Trust test= 7.43D-01 RLast= 7.11D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.34343 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.34343 RFO step: Lambda= 0.00000000D+00 EMin= 3.43430326D-01 Quartic linear search produced a step of -0.02214. Iteration 1 RMS(Cart)= 0.00111376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.82D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59728 0.00059 0.00158 0.00000 0.00158 3.59886 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.000788 0.001800 YES RMS Displacement 0.001114 0.001200 YES Predicted change in Energy=-5.005378D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.952217 2 15 0 0.000000 0.000000 -0.952217 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] 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 15 0 0.000000 0.000000 0.952217 2 15 0 0.000000 0.000000 -0.952217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.9974854 8.9974854 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 15 alpha electrons 15 beta electrons nuclear repulsion energy 62.5198054077 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= 1.47D-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: "H:\1st Year Models 2\rlk3917_P2.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: Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (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) Keep R1 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(RB3LYP) = -682.688945411 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 -0.000000369 2 15 0.000000000 0.000000000 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000369 RMS 0.000000213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000369 RMS 0.000000369 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -4.63D-07 DEPred=-5.01D-07 R= 9.24D-01 Trust test= 9.24D-01 RLast= 1.58D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.37371 ITU= 0 1 Eigenvalues --- 0.37371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.22932783D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.99937 0.00063 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.02D-23 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59886 0.00000 0.00000 0.00000 0.00000 3.59886 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.823542D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.952217 2 15 0 0.000000 0.000000 -0.952217 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] 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 15 0 0.000000 0.000000 0.952217 2 15 0 0.000000 0.000000 -0.952217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.9974854 8.9974854 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (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 1-SGG. 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1.99863 2 2S 1.99078 3 2PX 1.98821 4 2PY 1.98821 5 2PZ 1.99010 6 3S 1.38150 7 3PX 0.63500 8 3PY 0.63500 9 3PZ 0.90013 10 4S 0.60913 11 4PX 0.36134 12 4PY 0.36134 13 4PZ 0.16913 14 5XX -0.02225 15 5YY -0.02225 16 5ZZ 0.00511 17 5XY 0.00000 18 5XZ 0.01545 19 5YZ 0.01545 20 2 P 1S 1.99863 21 2S 1.99078 22 2PX 1.98821 23 2PY 1.98821 24 2PZ 1.99010 25 3S 1.38150 26 3PX 0.63500 27 3PY 0.63500 28 3PZ 0.90013 29 4S 0.60913 30 4PX 0.36134 31 4PY 0.36134 32 4PZ 0.16913 33 5XX -0.02225 34 5YY -0.02225 35 5ZZ 0.00511 36 5XY 0.00000 37 5XZ 0.01545 38 5YZ 0.01545 Condensed to atoms (all electrons): 1 2 1 P 14.457678 0.542322 2 P 0.542322 14.457678 Mulliken charges: 1 1 P 0.000000 2 P 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 2 P 0.000000 Electronic spatial extent (au): = 154.8302 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= -25.7266 YY= -25.7266 ZZ= -26.1442 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1392 YY= 0.1392 ZZ= -0.2784 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= -38.6708 YYYY= -38.6708 ZZZZ= -184.5236 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.8903 XXZZ= -35.8605 YYZZ= -35.8605 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.251980540769D+01 E-N=-1.748449384355D+03 KE= 6.803394372089D+02 Symmetry AG KE= 2.802946039470D+02 Symmetry B1G KE= 2.437906750707D-35 Symmetry B2G KE= 2.943049538663D+01 Symmetry B3G KE= 2.943049538663D+01 Symmetry AU KE= 1.526360766513D-34 Symmetry B1U KE= 2.771166314027D+02 Symmetry B2U KE= 3.203360554294D+01 Symmetry B3U KE= 3.203360554294D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -77.106855 106.045197 2 (SGG)--O -77.106835 106.048258 3 (SGG)--O -6.580139 15.684549 4 (SGU)--O -6.579736 15.684730 5 (PIU)--O -4.741384 14.718530 6 (PIU)--O -4.741384 14.718530 7 (PIG)--O -4.741230 14.715248 8 (PIG)--O -4.741230 14.715248 9 (SGG)--O -4.739077 14.693839 10 (SGU)--O -4.737070 14.717664 11 (SGG)--O -0.688254 2.010675 12 (SGU)--O -0.467044 2.110725 13 (SGG)--O -0.297497 1.709983 14 (PIU)--O -0.287415 1.298273 15 (PIU)--O -0.287415 1.298273 16 (PIG)--V -0.100629 1.432651 17 (PIG)--V -0.100629 1.432651 18 (SGU)--V 0.060436 1.300776 19 (SGG)--V 0.172684 1.066992 20 (SGG)--V 0.251016 1.668432 21 (PIU)--V 0.283950 1.677177 22 (PIU)--V 0.283950 1.677177 23 (SGU)--V 0.315245 2.012138 24 (PIG)--V 0.350351 2.013607 25 (PIG)--V 0.350351 2.013607 26 (SGU)--V 0.476640 2.367364 27 (PIU)--V 0.511957 1.869613 28 (PIU)--V 0.511957 1.869613 29 (DLTG)--V 0.620068 1.870922 30 (DLTG)--V 0.620068 1.870922 31 (DLTU)--V 0.710686 1.982238 32 (DLTU)--V 0.710686 1.982238 33 (SGG)--V 0.743277 2.194276 34 (PIG)--V 0.924745 2.277802 35 (PIG)--V 0.924745 2.277802 36 (SGU)--V 1.298672 3.513783 37 (SGG)--V 3.358980 11.064822 38 (SGU)--V 3.466849 10.876139 Total kinetic energy from orbitals= 6.803394372089D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: rlk3917_P2 Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.39348 2 P 1 S Cor( 2S) 1.99958 -7.10605 3 P 1 S Val( 3S) 1.79171 -0.64396 4 P 1 S Ryd( 4S) 0.01741 0.31790 5 P 1 S Ryd( 5S) 0.00000 3.38392 6 P 1 px Cor( 2p) 1.99995 -4.74012 7 P 1 px Val( 3p) 0.99302 -0.18485 8 P 1 px Ryd( 4p) 0.00055 0.31534 9 P 1 py Cor( 2p) 1.99995 -4.74012 10 P 1 py Val( 3p) 0.99302 -0.18485 11 P 1 py Ryd( 4p) 0.00055 0.31534 12 P 1 pz Cor( 2p) 1.99970 -4.73479 13 P 1 pz Val( 3p) 1.18048 -0.17719 14 P 1 pz Ryd( 4p) 0.00497 0.29512 15 P 1 dxy Ryd( 3d) 0.00000 0.66538 16 P 1 dxz Ryd( 3d) 0.00648 0.70980 17 P 1 dyz Ryd( 3d) 0.00648 0.70980 18 P 1 dx2y2 Ryd( 3d) 0.00000 0.66538 19 P 1 dz2 Ryd( 3d) 0.00615 0.97917 20 P 2 S Cor( 1S) 2.00000 -76.39348 21 P 2 S Cor( 2S) 1.99958 -7.10605 22 P 2 S Val( 3S) 1.79171 -0.64396 23 P 2 S Ryd( 4S) 0.01741 0.31790 24 P 2 S Ryd( 5S) 0.00000 3.38392 25 P 2 px Cor( 2p) 1.99995 -4.74012 26 P 2 px Val( 3p) 0.99302 -0.18485 27 P 2 px Ryd( 4p) 0.00055 0.31534 28 P 2 py Cor( 2p) 1.99995 -4.74012 29 P 2 py Val( 3p) 0.99302 -0.18485 30 P 2 py Ryd( 4p) 0.00055 0.31534 31 P 2 pz Cor( 2p) 1.99970 -4.73479 32 P 2 pz Val( 3p) 1.18048 -0.17719 33 P 2 pz Ryd( 4p) 0.00497 0.29512 34 P 2 dxy Ryd( 3d) 0.00000 0.66538 35 P 2 dxz Ryd( 3d) 0.00648 0.70980 36 P 2 dyz Ryd( 3d) 0.00648 0.70980 37 P 2 dx2y2 Ryd( 3d) 0.00000 0.66538 38 P 2 dz2 Ryd( 3d) 0.00615 0.97917 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00000 9.99919 4.95822 0.04259 15.00000 P 2 0.00000 9.99919 4.95822 0.04259 15.00000 ======================================================================= * Total * 0.00000 19.99838 9.91643 0.08519 30.00000 Natural Population -------------------------------------------------------- Core 19.99838 ( 99.9919% of 20) Valence 9.91643 ( 99.1643% of 10) Natural Minimal Basis 29.91481 ( 99.7160% of 30) Natural Rydberg Basis 0.08519 ( 0.2840% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.79)3p( 3.17)4S( 0.02)3d( 0.02)4p( 0.01) P 2 [core]3S( 1.79)3p( 3.17)4S( 0.02)3d( 0.02)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 29.99483 0.00517 10 3 0 2 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99838 ( 99.992% of 20) Valence Lewis 9.99645 ( 99.964% of 10) ================== ============================ Total Lewis 29.99483 ( 99.983% of 30) ----------------------------------------------------- Valence non-Lewis 0.00053 ( 0.002% of 30) Rydberg non-Lewis 0.00465 ( 0.015% of 30) ================== ============================ Total non-Lewis 0.00517 ( 0.017% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0805 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0805 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0805 0.0000 0.0000 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0805 0.0000 0.0000 3. (2.00000) BD ( 3) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4499 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8796 0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 ( 50.00%) 0.7071* P 2 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4499 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8796 -0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 4. (2.00000) CR ( 1) P 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. (1.99958) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99995) CR ( 3) P 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. (1.99995) CR ( 4) P 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. (1.99970) CR ( 5) P 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. (2.00000) CR ( 1) P 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. (1.99958) CR ( 2) P 2 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99995) CR ( 3) P 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. (1.99995) CR ( 4) P 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. (1.99970) CR ( 5) P 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. (1.99822) LP ( 1) P 1 s( 79.63%)p 0.26( 20.35%)d 0.00( 0.02%) 0.0000 -0.0002 0.8918 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.4510 -0.0067 0.0000 0.0000 0.0000 0.0000 -0.0155 15. (1.99822) LP ( 1) P 2 s( 79.63%)p 0.26( 20.35%)d 0.00( 0.02%) 0.0000 -0.0002 0.8918 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.4510 0.0067 0.0000 0.0000 0.0000 0.0000 -0.0155 16. (0.00219) RY*( 1) P 1 s( 40.19%)p 1.49( 59.80%)d 0.00( 0.01%) 0.0000 0.0000 0.0435 0.6323 -0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1180 0.7642 0.0000 0.0000 0.0000 0.0000 -0.0118 17. (0.00011) RY*( 2) P 1 s( 10.62%)p 0.57( 6.10%)d 7.85( 83.28%) 0.0000 0.0000 -0.0177 0.3189 -0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0412 -0.2435 0.0000 0.0000 0.0000 0.0000 0.9126 18. (0.00001) RY*( 3) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00001) RY*( 4) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 5) P 1 s( 48.21%)p 0.75( 36.02%)d 0.33( 15.77%) 21. (0.00000) RY*( 6) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*( 7) P 1 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 23. (0.00000) RY*( 8) P 1 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 24. (0.00000) RY*( 9) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(10) P 1 s( 99.65%)p 0.00( 0.00%)d 0.00( 0.34%) 26. (0.00219) RY*( 1) P 2 s( 40.19%)p 1.49( 59.80%)d 0.00( 0.01%) 0.0000 0.0000 0.0435 0.6323 -0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1180 -0.7642 0.0000 0.0000 0.0000 0.0000 -0.0118 27. (0.00011) RY*( 2) P 2 s( 10.62%)p 0.57( 6.10%)d 7.85( 83.28%) 0.0000 0.0000 -0.0177 0.3189 -0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0412 0.2435 0.0000 0.0000 0.0000 0.0000 0.9126 28. (0.00001) RY*( 3) P 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00001) RY*( 4) P 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 5) P 2 s( 48.21%)p 0.75( 36.02%)d 0.33( 15.77%) 31. (0.00000) RY*( 6) P 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*( 7) P 2 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 33. (0.00000) RY*( 8) P 2 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 34. (0.00000) RY*( 9) P 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(10) P 2 s( 99.65%)p 0.00( 0.00%)d 0.00( 0.34%) 36. (0.00007) BD*( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) ( 50.00%) -0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 37. (0.00007) BD*( 2) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) ( 50.00%) -0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 38. (0.00039) BD*( 3) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4499 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8796 0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 ( 50.00%) -0.7071* P 2 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4499 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8796 -0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 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) P 1 - P 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) P 1 - P 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: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. CR ( 2) P 1 / 26. RY*( 1) P 2 2.49 7.41 0.121 8. CR ( 5) P 1 / 38. BD*( 3) P 1 - P 2 0.57 4.98 0.048 10. CR ( 2) P 2 / 16. RY*( 1) P 1 2.49 7.41 0.121 13. CR ( 5) P 2 / 38. BD*( 3) P 1 - P 2 0.57 4.98 0.048 14. LP ( 1) P 1 / 26. RY*( 1) P 2 2.07 0.89 0.038 15. LP ( 1) P 2 / 16. RY*( 1) P 1 2.07 0.89 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P2) 1. BD ( 1) P 1 - P 2 2.00000 -0.28955 2. BD ( 2) P 1 - P 2 2.00000 -0.28955 3. BD ( 3) P 1 - P 2 2.00000 -0.63640 4. CR ( 1) P 1 2.00000 -76.39347 5. CR ( 2) P 1 1.99958 -7.10639 26(v) 6. CR ( 3) P 1 1.99995 -4.74012 7. CR ( 4) P 1 1.99995 -4.74012 8. CR ( 5) P 1 1.99970 -4.73478 38(g) 9. CR ( 1) P 2 2.00000 -76.39347 10. CR ( 2) P 2 1.99958 -7.10639 16(v) 11. CR ( 3) P 2 1.99995 -4.74012 12. CR ( 4) P 2 1.99995 -4.74012 13. CR ( 5) P 2 1.99970 -4.73478 38(g) 14. LP ( 1) P 1 1.99822 -0.59467 26(v) 15. LP ( 1) P 2 1.99822 -0.59467 16(v) 16. RY*( 1) P 1 0.00219 0.30031 17. RY*( 2) P 1 0.00011 0.90198 18. RY*( 3) P 1 0.00001 0.31704 19. RY*( 4) P 1 0.00001 0.31704 20. RY*( 5) P 1 0.00000 0.37803 21. RY*( 6) P 1 0.00000 0.66538 22. RY*( 7) P 1 0.00000 0.70505 23. RY*( 8) P 1 0.00000 0.70505 24. RY*( 9) P 1 0.00000 0.66538 25. RY*( 10) P 1 0.00000 3.36482 26. RY*( 1) P 2 0.00219 0.30031 27. RY*( 2) P 2 0.00011 0.90198 28. RY*( 3) P 2 0.00001 0.31704 29. RY*( 4) P 2 0.00001 0.31704 30. RY*( 5) P 2 0.00000 0.37803 31. RY*( 6) P 2 0.00000 0.66538 32. RY*( 7) P 2 0.00000 0.70505 33. RY*( 8) P 2 0.00000 0.70505 34. RY*( 9) P 2 0.00000 0.66538 35. RY*( 10) P 2 0.00000 3.36482 36. BD*( 1) P 1 - P 2 0.00007 -0.07404 37. BD*( 2) P 1 - P 2 0.00007 -0.07404 38. BD*( 3) P 1 - P 2 0.00039 0.24601 ------------------------------- Total Lewis 29.99483 ( 99.9828%) Valence non-Lewis 0.00053 ( 0.0018%) Rydberg non-Lewis 0.00465 ( 0.0155%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-128|FOpt|RB3LYP|6-31G(d,p)|P2|RLK3917|22-Ma r-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||rlk3917_P2||0,1|P,0.,0.,0.9522172307|P,0.,0. ,-0.9522172307||Version=EM64W-G09RevD.01|State=1-SGG|HF=-682.6889454|R MSD=9.938e-009|RMSF=2.131e-007|Dipole=0.,0.,0.|Quadrupole=0.1034982,0. 1034982,-0.2069964,0.,0.,0.|PG=D*H [C*(P1.P1)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 10:43:54 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=1,140=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: "H:\1st Year Models 2\rlk3917_P2.chk" ---------- rlk3917_P2 ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.,0.,0.9522172307 P,0,0.,0.,-0.9522172307 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9044 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 15 0 0.000000 0.000000 0.952217 2 15 0 0.000000 0.000000 -0.952217 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] 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 15 0 0.000000 0.000000 0.952217 2 15 0 0.000000 0.000000 -0.952217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.9974854 8.9974854 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 15 alpha electrons 15 beta electrons nuclear repulsion energy 62.5198054077 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= 1.47D-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: "H:\1st Year Models 2\rlk3917_P2.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: Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (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) Keep R1 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(RB3LYP) = -682.688945411 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 38 NOA= 15 NOB= 15 NVA= 23 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 ints in memory in symmetry-blocked form, NReq=1139304. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 5.75D-15 1.67D-08 XBig12= 2.22D+02 9.83D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 5.75D-15 1.67D-08 XBig12= 1.24D+02 5.59D+00. 6 vectors produced by pass 2 Test12= 5.75D-15 1.67D-08 XBig12= 1.08D+00 4.51D-01. 6 vectors produced by pass 3 Test12= 5.75D-15 1.67D-08 XBig12= 1.48D-02 8.46D-02. 6 vectors produced by pass 4 Test12= 5.75D-15 1.67D-08 XBig12= 4.11D-05 2.26D-03. 6 vectors produced by pass 5 Test12= 5.75D-15 1.67D-08 XBig12= 3.49D-07 2.13D-04. 2 vectors produced by pass 6 Test12= 5.75D-15 1.67D-08 XBig12= 6.43D-10 9.09D-06. 1 vectors produced by pass 7 Test12= 5.75D-15 1.67D-08 XBig12= 1.82D-13 1.82D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 39 with 6 vectors. Isotropic polarizability for W= 0.000000 36.58 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: Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (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 1-SGG. Alpha occ. eigenvalues -- -77.10686 -77.10683 -6.58014 -6.57974 -4.74138 Alpha occ. eigenvalues -- -4.74138 -4.74123 -4.74123 -4.73908 -4.73707 Alpha occ. eigenvalues -- -0.68825 -0.46704 -0.29750 -0.28742 -0.28742 Alpha virt. eigenvalues -- -0.10063 -0.10063 0.06044 0.17268 0.25102 Alpha virt. eigenvalues -- 0.28395 0.28395 0.31525 0.35035 0.35035 Alpha virt. eigenvalues -- 0.47664 0.51196 0.51196 0.62007 0.62007 Alpha virt. eigenvalues -- 0.71069 0.71069 0.74328 0.92474 0.92474 Alpha virt. eigenvalues -- 1.29867 3.35898 3.46685 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -77.10686 -77.10683 -6.58014 -6.57974 -4.74138 1 1 P 1S 0.70445 0.70447 -0.19386 -0.19383 0.00000 2 2S 0.00997 0.01004 0.72344 0.72384 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.70155 5 2PZ -0.00004 -0.00005 -0.00216 -0.00191 0.00000 6 3S -0.01938 -0.01848 0.05395 0.05717 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.01921 9 3PZ 0.00031 -0.00007 0.00001 -0.00202 0.00000 10 4S 0.00447 0.00237 -0.00940 -0.02089 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00499 13 4PZ -0.00099 -0.00006 0.00043 0.00588 0.00000 14 5XX 0.00662 0.00656 -0.01357 -0.01373 0.00000 15 5YY 0.00662 0.00656 -0.01357 -0.01373 0.00000 16 5ZZ 0.00665 0.00651 -0.01362 -0.01316 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 0.00021 20 2 P 1S -0.70445 0.70447 -0.19386 0.19383 0.00000 21 2S -0.00997 0.01004 0.72344 -0.72384 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.70155 24 2PZ -0.00004 0.00005 0.00216 -0.00191 0.00000 25 3S 0.01938 -0.01848 0.05395 -0.05717 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.01921 28 3PZ 0.00031 0.00007 -0.00001 -0.00202 0.00000 29 4S -0.00447 0.00237 -0.00940 0.02089 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 -0.00499 32 4PZ -0.00099 0.00006 -0.00043 0.00588 0.00000 33 5XX -0.00662 0.00656 -0.01357 0.01373 0.00000 34 5YY -0.00662 0.00656 -0.01357 0.01373 0.00000 35 5ZZ -0.00665 0.00651 -0.01362 0.01316 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 -0.00021 6 7 8 9 10 (PIU)--O (PIG)--O (PIG)--O (SGG)--O (SGU)--O Eigenvalues -- -4.74138 -4.74123 -4.74123 -4.73908 -4.73707 1 1 P 1S 0.00000 0.00000 0.00000 -0.00073 -0.00054 2 2S 0.00000 0.00000 0.00000 0.00294 0.00190 3 2PX 0.70155 0.00000 0.70143 0.00000 0.00000 4 2PY 0.00000 0.70143 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.70097 0.70137 6 3S 0.00000 0.00000 0.00000 0.00074 -0.00010 7 3PX 0.01921 0.00000 0.02027 0.00000 0.00000 8 3PY 0.00000 0.02027 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.01924 0.02297 10 4S 0.00000 0.00000 0.00000 -0.00121 0.00306 11 4PX -0.00499 0.00000 -0.00717 0.00000 0.00000 12 4PY 0.00000 -0.00717 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00601 -0.00700 14 5XX 0.00000 0.00000 0.00000 -0.00007 0.00008 15 5YY 0.00000 0.00000 0.00000 -0.00007 0.00008 16 5ZZ 0.00000 0.00000 0.00000 -0.00071 -0.00309 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00021 0.00000 -0.00055 0.00000 0.00000 19 5YZ 0.00000 -0.00055 0.00000 0.00000 0.00000 20 2 P 1S 0.00000 0.00000 0.00000 -0.00073 0.00054 21 2S 0.00000 0.00000 0.00000 0.00294 -0.00190 22 2PX 0.70155 0.00000 -0.70143 0.00000 0.00000 23 2PY 0.00000 -0.70143 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 -0.70097 0.70137 25 3S 0.00000 0.00000 0.00000 0.00074 0.00010 26 3PX 0.01921 0.00000 -0.02027 0.00000 0.00000 27 3PY 0.00000 -0.02027 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.01924 0.02297 29 4S 0.00000 0.00000 0.00000 -0.00121 -0.00306 30 4PX -0.00499 0.00000 0.00717 0.00000 0.00000 31 4PY 0.00000 0.00717 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00601 -0.00700 33 5XX 0.00000 0.00000 0.00000 -0.00007 -0.00008 34 5YY 0.00000 0.00000 0.00000 -0.00007 -0.00008 35 5ZZ 0.00000 0.00000 0.00000 -0.00071 0.00309 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ -0.00021 0.00000 -0.00055 0.00000 0.00000 38 5YZ 0.00000 -0.00055 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.68825 -0.46704 -0.29750 -0.28742 -0.28742 1 1 P 1S 0.05184 0.05287 0.01375 0.00000 0.00000 2 2S -0.23640 -0.24278 -0.06954 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.17446 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.17446 5 2PZ 0.07346 -0.06146 -0.19330 0.00000 0.00000 6 3S 0.48559 0.53160 0.12419 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.45498 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.45498 9 3PZ -0.15765 0.14934 0.49687 0.00000 0.00000 10 4S 0.14091 0.33772 0.24235 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.23764 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.23764 13 4PZ -0.00022 0.01779 0.17603 0.00000 0.00000 14 5XX -0.02205 -0.00028 0.01712 0.00000 0.00000 15 5YY -0.02205 -0.00028 0.01712 0.00000 0.00000 16 5ZZ 0.02876 -0.02755 -0.04110 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.05286 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.05286 20 2 P 1S 0.05184 -0.05287 0.01375 0.00000 0.00000 21 2S -0.23640 0.24278 -0.06954 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.17446 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.17446 24 2PZ -0.07346 -0.06146 0.19330 0.00000 0.00000 25 3S 0.48559 -0.53160 0.12419 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.45498 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.45498 28 3PZ 0.15765 0.14934 -0.49687 0.00000 0.00000 29 4S 0.14091 -0.33772 0.24235 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.23764 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.23764 32 4PZ 0.00022 0.01779 -0.17603 0.00000 0.00000 33 5XX -0.02205 0.00028 0.01712 0.00000 0.00000 34 5YY -0.02205 0.00028 0.01712 0.00000 0.00000 35 5ZZ 0.02876 0.02755 -0.04110 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.05286 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.05286 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGG)--V Eigenvalues -- -0.10063 -0.10063 0.06044 0.17268 0.25102 1 1 P 1S 0.00000 0.00000 0.02597 0.03188 -0.03626 2 2S 0.00000 0.00000 -0.13024 -0.00253 0.06686 3 2PX 0.00000 -0.17833 0.00000 0.00000 0.00000 4 2PY -0.17833 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.10798 0.05006 0.13160 6 3S 0.00000 0.00000 0.27357 0.86406 -0.79001 7 3PX 0.00000 0.48225 0.00000 0.00000 0.00000 8 3PY 0.48225 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.30575 -0.31379 -0.57393 10 4S 0.00000 0.00000 1.72432 -0.68531 0.88744 11 4PX 0.00000 0.49402 0.00000 0.00000 0.00000 12 4PY 0.49402 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -1.56073 0.60464 0.73380 14 5XX 0.00000 0.00000 0.04104 -0.08418 -0.03570 15 5YY 0.00000 0.00000 0.04104 -0.08418 -0.03570 16 5ZZ 0.00000 0.00000 -0.11112 0.21730 0.06977 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.04216 0.00000 0.00000 0.00000 19 5YZ 0.04216 0.00000 0.00000 0.00000 0.00000 20 2 P 1S 0.00000 0.00000 -0.02597 0.03188 -0.03626 21 2S 0.00000 0.00000 0.13024 -0.00253 0.06686 22 2PX 0.00000 0.17833 0.00000 0.00000 0.00000 23 2PY 0.17833 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.10798 -0.05006 -0.13160 25 3S 0.00000 0.00000 -0.27357 0.86406 -0.79001 26 3PX 0.00000 -0.48225 0.00000 0.00000 0.00000 27 3PY -0.48225 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.30575 0.31379 0.57393 29 4S 0.00000 0.00000 -1.72432 -0.68531 0.88744 30 4PX 0.00000 -0.49402 0.00000 0.00000 0.00000 31 4PY -0.49402 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -1.56073 -0.60464 -0.73380 33 5XX 0.00000 0.00000 -0.04104 -0.08418 -0.03570 34 5YY 0.00000 0.00000 -0.04104 -0.08418 -0.03570 35 5ZZ 0.00000 0.00000 0.11112 0.21730 0.06977 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.04216 0.00000 0.00000 0.00000 38 5YZ 0.04216 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (SGU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.28395 0.28395 0.31525 0.35035 0.35035 1 1 P 1S 0.00000 0.00000 -0.02899 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00281 0.00000 0.00000 3 2PX 0.00000 -0.18802 0.00000 0.00000 0.21137 4 2PY -0.18802 0.00000 0.00000 0.21137 0.00000 5 2PZ 0.00000 0.00000 0.18245 0.00000 0.00000 6 3S 0.00000 0.00000 -0.81895 0.00000 0.00000 7 3PX 0.00000 0.82399 0.00000 0.00000 -0.91796 8 3PY 0.82399 0.00000 0.00000 -0.91796 0.00000 9 3PZ 0.00000 0.00000 -0.76119 0.00000 0.00000 10 4S 0.00000 0.00000 1.47197 0.00000 0.00000 11 4PX 0.00000 -0.76033 0.00000 0.00000 1.24049 12 4PY -0.76033 0.00000 0.00000 1.24049 0.00000 13 4PZ 0.00000 0.00000 0.13529 0.00000 0.00000 14 5XX 0.00000 0.00000 0.05181 0.00000 0.00000 15 5YY 0.00000 0.00000 0.05181 0.00000 0.00000 16 5ZZ 0.00000 0.00000 -0.12513 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.12847 0.00000 0.00000 0.01797 19 5YZ -0.12847 0.00000 0.00000 0.01797 0.00000 20 2 P 1S 0.00000 0.00000 0.02899 0.00000 0.00000 21 2S 0.00000 0.00000 0.00281 0.00000 0.00000 22 2PX 0.00000 -0.18802 0.00000 0.00000 -0.21137 23 2PY -0.18802 0.00000 0.00000 -0.21137 0.00000 24 2PZ 0.00000 0.00000 0.18245 0.00000 0.00000 25 3S 0.00000 0.00000 0.81895 0.00000 0.00000 26 3PX 0.00000 0.82399 0.00000 0.00000 0.91796 27 3PY 0.82399 0.00000 0.00000 0.91796 0.00000 28 3PZ 0.00000 0.00000 -0.76119 0.00000 0.00000 29 4S 0.00000 0.00000 -1.47197 0.00000 0.00000 30 4PX 0.00000 -0.76033 0.00000 0.00000 -1.24049 31 4PY -0.76033 0.00000 0.00000 -1.24049 0.00000 32 4PZ 0.00000 0.00000 0.13529 0.00000 0.00000 33 5XX 0.00000 0.00000 -0.05181 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.05181 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.12513 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.12847 0.00000 0.00000 0.01797 38 5YZ 0.12847 0.00000 0.00000 0.01797 0.00000 26 27 28 29 30 (SGU)--V (PIU)--V (PIU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.47664 0.51196 0.51196 0.62007 0.62007 1 1 P 1S -0.04678 0.00000 0.00000 0.00000 0.00000 2 2S -0.01178 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.07020 0.00000 0.00000 4 2PY 0.00000 -0.07020 0.00000 0.00000 0.00000 5 2PZ -0.16266 0.00000 0.00000 0.00000 0.00000 6 3S -1.34606 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.26962 0.00000 0.00000 8 3PY 0.00000 0.26962 0.00000 0.00000 0.00000 9 3PZ 0.68672 0.00000 0.00000 0.00000 0.00000 10 4S 4.41341 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.11788 0.00000 0.00000 12 4PY 0.00000 -0.11788 0.00000 0.00000 0.00000 13 4PZ -2.54554 0.00000 0.00000 0.00000 0.00000 14 5XX -0.06391 0.00000 0.00000 0.60386 0.00000 15 5YY -0.06391 0.00000 0.00000 -0.60386 0.00000 16 5ZZ 0.07696 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.69728 18 5XZ 0.00000 0.00000 0.64197 0.00000 0.00000 19 5YZ 0.00000 0.64197 0.00000 0.00000 0.00000 20 2 P 1S 0.04678 0.00000 0.00000 0.00000 0.00000 21 2S 0.01178 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 -0.07020 0.00000 0.00000 23 2PY 0.00000 -0.07020 0.00000 0.00000 0.00000 24 2PZ -0.16266 0.00000 0.00000 0.00000 0.00000 25 3S 1.34606 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.26962 0.00000 0.00000 27 3PY 0.00000 0.26962 0.00000 0.00000 0.00000 28 3PZ 0.68672 0.00000 0.00000 0.00000 0.00000 29 4S -4.41341 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 -0.11788 0.00000 0.00000 31 4PY 0.00000 -0.11788 0.00000 0.00000 0.00000 32 4PZ -2.54554 0.00000 0.00000 0.00000 0.00000 33 5XX 0.06391 0.00000 0.00000 0.60386 0.00000 34 5YY 0.06391 0.00000 0.00000 -0.60386 0.00000 35 5ZZ -0.07696 0.00000 0.00000 0.00000 0.00000 36 5XY 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-0.00021 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00131 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 0.00097 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00097 0.00000 21 22 23 24 25 21 2S 2.33437 22 2PX 0.00000 2.02923 23 2PY 0.00000 0.00000 2.02923 24 2PZ 0.00000 0.00000 0.00000 2.05965 25 3S -0.10495 0.00000 0.00000 0.00000 1.08143 26 3PX 0.00000 -0.03076 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.03076 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05190 0.00000 29 4S -0.07788 0.00000 0.00000 0.00000 0.46395 30 4PX 0.00000 -0.00733 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.00733 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00649 0.00000 33 5XX -0.00495 0.00000 0.00000 0.00000 -0.01539 34 5YY -0.00495 0.00000 0.00000 0.00000 -0.01539 35 5ZZ -0.00526 0.00000 0.00000 0.00000 -0.01102 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 0.41557 27 3PY 0.00000 0.41557 28 3PZ 0.00000 0.00000 0.58988 29 4S 0.00000 0.00000 0.00000 0.38641 30 4PX 0.14170 0.00000 0.00000 0.00000 0.11310 31 4PY 0.00000 0.14170 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.11804 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00168 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00168 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.01768 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 0.11310 32 4PZ 0.00000 0.06285 33 5XX 0.00000 0.00000 0.00248 34 5YY 0.00000 0.00000 0.00083 0.00248 35 5ZZ 0.00000 0.00000 -0.00059 -0.00059 0.00746 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 0.00559 38 5YZ 0.00000 0.00000 0.00559 Gross orbital populations: 1 1 1 P 1S 1.99863 2 2S 1.99078 3 2PX 1.98821 4 2PY 1.98821 5 2PZ 1.99010 6 3S 1.38150 7 3PX 0.63500 8 3PY 0.63500 9 3PZ 0.90013 10 4S 0.60913 11 4PX 0.36134 12 4PY 0.36134 13 4PZ 0.16913 14 5XX -0.02225 15 5YY -0.02225 16 5ZZ 0.00511 17 5XY 0.00000 18 5XZ 0.01545 19 5YZ 0.01545 20 2 P 1S 1.99863 21 2S 1.99078 22 2PX 1.98821 23 2PY 1.98821 24 2PZ 1.99010 25 3S 1.38150 26 3PX 0.63500 27 3PY 0.63500 28 3PZ 0.90013 29 4S 0.60913 30 4PX 0.36134 31 4PY 0.36134 32 4PZ 0.16913 33 5XX -0.02225 34 5YY -0.02225 35 5ZZ 0.00511 36 5XY 0.00000 37 5XZ 0.01545 38 5YZ 0.01545 Condensed to atoms (all electrons): 1 2 1 P 14.457678 0.542322 2 P 0.542322 14.457678 Mulliken charges: 1 1 P 0.000000 2 P 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 2 P 0.000000 APT charges: 1 1 P 0.000000 2 P 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 2 P 0.000000 Electronic spatial extent (au): = 154.8302 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= -25.7266 YY= -25.7266 ZZ= -26.1442 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1392 YY= 0.1392 ZZ= -0.2784 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= -38.6708 YYYY= -38.6708 ZZZZ= -184.5236 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.8903 XXZZ= -35.8605 YYZZ= -35.8605 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.251980540769D+01 E-N=-1.748449383453D+03 KE= 6.803394367888D+02 Symmetry AG KE= 2.802946038227D+02 Symmetry B1G KE= 2.437906738007D-35 Symmetry B2G KE= 2.943049536474D+01 Symmetry B3G KE= 2.943049536474D+01 Symmetry AU KE= 1.526360883472D-34 Symmetry B1U KE= 2.771166312952D+02 Symmetry B2U KE= 3.203360547071D+01 Symmetry B3U KE= 3.203360547071D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -77.106855 106.045197 2 (SGG)--O -77.106835 106.048258 3 (SGG)--O -6.580139 15.684549 4 (SGU)--O -6.579736 15.684730 5 (PIU)--O -4.741384 14.718530 6 (PIU)--O -4.741384 14.718530 7 (PIG)--O -4.741230 14.715248 8 (PIG)--O -4.741230 14.715248 9 (SGG)--O -4.739077 14.693839 10 (SGU)--O -4.737070 14.717664 11 (SGG)--O -0.688254 2.010675 12 (SGU)--O -0.467044 2.110725 13 (SGG)--O -0.297497 1.709983 14 (PIU)--O -0.287415 1.298273 15 (PIU)--O -0.287415 1.298273 16 (PIG)--V -0.100629 1.432651 17 (PIG)--V -0.100629 1.432651 18 (SGU)--V 0.060436 1.300776 19 (SGG)--V 0.172684 1.066992 20 (SGG)--V 0.251016 1.668432 21 (PIU)--V 0.283950 1.677177 22 (PIU)--V 0.283950 1.677177 23 (SGU)--V 0.315245 2.012138 24 (PIG)--V 0.350351 2.013607 25 (PIG)--V 0.350351 2.013607 26 (SGU)--V 0.476640 2.367364 27 (PIU)--V 0.511957 1.869613 28 (PIU)--V 0.511957 1.869613 29 (DLTG)--V 0.620068 1.870922 30 (DLTG)--V 0.620068 1.870922 31 (DLTU)--V 0.710686 1.982238 32 (DLTU)--V 0.710686 1.982238 33 (SGG)--V 0.743277 2.194276 34 (PIG)--V 0.924745 2.277802 35 (PIG)--V 0.924745 2.277802 36 (SGU)--V 1.298672 3.513783 37 (SGG)--V 3.358980 11.064822 38 (SGU)--V 3.466849 10.876139 Total kinetic energy from orbitals= 6.803394367888D+02 Exact polarizability: 21.857 0.000 21.857 0.000 0.000 66.037 Approx polarizability: 32.876 0.000 32.876 0.000 0.000 186.857 ******************************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: rlk3917_P2 Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.39348 2 P 1 S Cor( 2S) 1.99958 -7.10605 3 P 1 S Val( 3S) 1.79171 -0.64396 4 P 1 S Ryd( 4S) 0.01741 0.31790 5 P 1 S Ryd( 5S) 0.00000 3.38392 6 P 1 px Cor( 2p) 1.99995 -4.74012 7 P 1 px Val( 3p) 0.99302 -0.18485 8 P 1 px Ryd( 4p) 0.00055 0.31534 9 P 1 py Cor( 2p) 1.99995 -4.74012 10 P 1 py Val( 3p) 0.99302 -0.18485 11 P 1 py Ryd( 4p) 0.00055 0.31534 12 P 1 pz Cor( 2p) 1.99970 -4.73479 13 P 1 pz Val( 3p) 1.18048 -0.17719 14 P 1 pz Ryd( 4p) 0.00497 0.29512 15 P 1 dxy Ryd( 3d) 0.00000 0.66538 16 P 1 dxz Ryd( 3d) 0.00648 0.70980 17 P 1 dyz Ryd( 3d) 0.00648 0.70980 18 P 1 dx2y2 Ryd( 3d) 0.00000 0.66538 19 P 1 dz2 Ryd( 3d) 0.00615 0.97917 20 P 2 S Cor( 1S) 2.00000 -76.39348 21 P 2 S Cor( 2S) 1.99958 -7.10605 22 P 2 S Val( 3S) 1.79171 -0.64396 23 P 2 S Ryd( 4S) 0.01741 0.31790 24 P 2 S Ryd( 5S) 0.00000 3.38392 25 P 2 px Cor( 2p) 1.99995 -4.74012 26 P 2 px Val( 3p) 0.99302 -0.18485 27 P 2 px Ryd( 4p) 0.00055 0.31534 28 P 2 py Cor( 2p) 1.99995 -4.74012 29 P 2 py Val( 3p) 0.99302 -0.18485 30 P 2 py Ryd( 4p) 0.00055 0.31534 31 P 2 pz Cor( 2p) 1.99970 -4.73479 32 P 2 pz Val( 3p) 1.18048 -0.17719 33 P 2 pz Ryd( 4p) 0.00497 0.29512 34 P 2 dxy Ryd( 3d) 0.00000 0.66538 35 P 2 dxz Ryd( 3d) 0.00648 0.70980 36 P 2 dyz Ryd( 3d) 0.00648 0.70980 37 P 2 dx2y2 Ryd( 3d) 0.00000 0.66538 38 P 2 dz2 Ryd( 3d) 0.00615 0.97917 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00000 9.99919 4.95822 0.04259 15.00000 P 2 0.00000 9.99919 4.95822 0.04259 15.00000 ======================================================================= * Total * 0.00000 19.99838 9.91643 0.08519 30.00000 Natural Population -------------------------------------------------------- Core 19.99838 ( 99.9919% of 20) Valence 9.91643 ( 99.1643% of 10) Natural Minimal Basis 29.91481 ( 99.7160% of 30) Natural Rydberg Basis 0.08519 ( 0.2840% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.79)3p( 3.17)4S( 0.02)3d( 0.02)4p( 0.01) P 2 [core]3S( 1.79)3p( 3.17)4S( 0.02)3d( 0.02)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 29.99483 0.00517 10 3 0 2 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99838 ( 99.992% of 20) Valence Lewis 9.99645 ( 99.964% of 10) ================== ============================ Total Lewis 29.99483 ( 99.983% of 30) ----------------------------------------------------- Valence non-Lewis 0.00053 ( 0.002% of 30) Rydberg non-Lewis 0.00465 ( 0.015% of 30) ================== ============================ Total non-Lewis 0.00517 ( 0.017% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0805 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0805 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0805 0.0000 0.0000 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0805 0.0000 0.0000 3. (2.00000) BD ( 3) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4499 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8796 0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 ( 50.00%) 0.7071* P 2 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4499 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8796 -0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 4. (2.00000) CR ( 1) P 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. (1.99958) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99995) CR ( 3) P 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. (1.99995) CR ( 4) P 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. (1.99970) CR ( 5) P 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. (2.00000) CR ( 1) P 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. (1.99958) CR ( 2) P 2 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99995) CR ( 3) P 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. (1.99995) CR ( 4) P 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. (1.99970) CR ( 5) P 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. (1.99822) LP ( 1) P 1 s( 79.63%)p 0.26( 20.35%)d 0.00( 0.02%) 0.0000 -0.0002 0.8918 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.4510 -0.0067 0.0000 0.0000 0.0000 0.0000 -0.0155 15. (1.99822) LP ( 1) P 2 s( 79.63%)p 0.26( 20.35%)d 0.00( 0.02%) 0.0000 -0.0002 0.8918 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.4510 0.0067 0.0000 0.0000 0.0000 0.0000 -0.0155 16. (0.00219) RY*( 1) P 1 s( 40.19%)p 1.49( 59.80%)d 0.00( 0.01%) 0.0000 0.0000 0.0435 0.6323 -0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1180 0.7642 0.0000 0.0000 0.0000 0.0000 -0.0118 17. (0.00011) RY*( 2) P 1 s( 10.62%)p 0.57( 6.10%)d 7.85( 83.28%) 0.0000 0.0000 -0.0177 0.3189 -0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0412 -0.2435 0.0000 0.0000 0.0000 0.0000 0.9126 18. (0.00001) RY*( 3) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00001) RY*( 4) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 5) P 1 s( 48.21%)p 0.75( 36.02%)d 0.33( 15.77%) 21. (0.00000) RY*( 6) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*( 7) P 1 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 23. (0.00000) RY*( 8) P 1 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 24. (0.00000) RY*( 9) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(10) P 1 s( 99.65%)p 0.00( 0.00%)d 0.00( 0.34%) 26. (0.00219) RY*( 1) P 2 s( 40.19%)p 1.49( 59.80%)d 0.00( 0.01%) 0.0000 0.0000 0.0435 0.6323 -0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1180 -0.7642 0.0000 0.0000 0.0000 0.0000 -0.0118 27. (0.00011) RY*( 2) P 2 s( 10.62%)p 0.57( 6.10%)d 7.85( 83.28%) 0.0000 0.0000 -0.0177 0.3189 -0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0412 0.2435 0.0000 0.0000 0.0000 0.0000 0.9126 28. (0.00001) RY*( 3) P 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00001) RY*( 4) P 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 5) P 2 s( 48.21%)p 0.75( 36.02%)d 0.33( 15.77%) 31. (0.00000) RY*( 6) P 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*( 7) P 2 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 33. (0.00000) RY*( 8) P 2 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 34. (0.00000) RY*( 9) P 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(10) P 2 s( 99.65%)p 0.00( 0.00%)d 0.00( 0.34%) 36. (0.00007) BD*( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) ( 50.00%) -0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 37. (0.00007) BD*( 2) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) ( 50.00%) -0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 38. (0.00039) BD*( 3) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4499 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8796 0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 ( 50.00%) -0.7071* P 2 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4499 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8796 -0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 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) P 1 - P 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) P 1 - P 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: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. CR ( 2) P 1 / 26. RY*( 1) P 2 2.49 7.41 0.121 8. CR ( 5) P 1 / 38. BD*( 3) P 1 - P 2 0.57 4.98 0.048 10. CR ( 2) P 2 / 16. RY*( 1) P 1 2.49 7.41 0.121 13. CR ( 5) P 2 / 38. BD*( 3) P 1 - P 2 0.57 4.98 0.048 14. LP ( 1) P 1 / 26. RY*( 1) P 2 2.07 0.89 0.038 15. LP ( 1) P 2 / 16. RY*( 1) P 1 2.07 0.89 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P2) 1. BD ( 1) P 1 - P 2 2.00000 -0.28955 2. BD ( 2) P 1 - P 2 2.00000 -0.28955 3. BD ( 3) P 1 - P 2 2.00000 -0.63640 4. CR ( 1) P 1 2.00000 -76.39347 5. CR ( 2) P 1 1.99958 -7.10639 26(v) 6. CR ( 3) P 1 1.99995 -4.74012 7. CR ( 4) P 1 1.99995 -4.74012 8. CR ( 5) P 1 1.99970 -4.73478 38(g) 9. CR ( 1) P 2 2.00000 -76.39347 10. CR ( 2) P 2 1.99958 -7.10639 16(v) 11. CR ( 3) P 2 1.99995 -4.74012 12. CR ( 4) P 2 1.99995 -4.74012 13. CR ( 5) P 2 1.99970 -4.73478 38(g) 14. LP ( 1) P 1 1.99822 -0.59467 26(v) 15. LP ( 1) P 2 1.99822 -0.59467 16(v) 16. RY*( 1) P 1 0.00219 0.30031 17. RY*( 2) P 1 0.00011 0.90198 18. RY*( 3) P 1 0.00001 0.31704 19. RY*( 4) P 1 0.00001 0.31704 20. RY*( 5) P 1 0.00000 0.37803 21. RY*( 6) P 1 0.00000 0.66538 22. RY*( 7) P 1 0.00000 0.70505 23. RY*( 8) P 1 0.00000 0.70505 24. RY*( 9) P 1 0.00000 0.66538 25. RY*( 10) P 1 0.00000 3.36482 26. RY*( 1) P 2 0.00219 0.30031 27. RY*( 2) P 2 0.00011 0.90198 28. RY*( 3) P 2 0.00001 0.31704 29. RY*( 4) P 2 0.00001 0.31704 30. RY*( 5) P 2 0.00000 0.37803 31. RY*( 6) P 2 0.00000 0.66538 32. RY*( 7) P 2 0.00000 0.70505 33. RY*( 8) P 2 0.00000 0.70505 34. RY*( 9) P 2 0.00000 0.66538 35. RY*( 10) P 2 0.00000 3.36482 36. BD*( 1) P 1 - P 2 0.00007 -0.07404 37. BD*( 2) P 1 - P 2 0.00007 -0.07404 38. BD*( 3) P 1 - P 2 0.00039 0.24601 ------------------------------- Total Lewis 29.99483 ( 99.9828%) Valence non-Lewis 0.00053 ( 0.0018%) Rydberg non-Lewis 0.00465 ( 0.0155%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0025 -0.0010 -0.0010 3.6295 3.6295 797.7521 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 -- 797.7521 Red. masses -- 30.9738 Frc consts -- 11.6140 IR Inten -- 0.0000 Atom AN X Y Z 1 15 0.00 0.00 0.71 2 15 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 15 and mass 30.97376 Molecular mass: 61.94753 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 200.58284 200.58284 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.43181 Rotational constant (GHZ): 8.997485 Zero-point vibrational energy 4771.6 (Joules/Mol) 1.14044 (Kcal/Mol) Vibrational temperatures: 1147.79 (Kelvin) Zero-point correction= 0.001817 (Hartree/Particle) Thermal correction to Energy= 0.004257 Thermal correction to Enthalpy= 0.005201 Thermal correction to Gibbs Free Energy= -0.019554 Sum of electronic and zero-point Energies= -682.687128 Sum of electronic and thermal Energies= -682.684688 Sum of electronic and thermal Enthalpies= -682.683744 Sum of electronic and thermal Free Energies= -682.708499 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.671 5.622 52.101 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.291 Rotational 0.592 1.987 13.601 Vibrational 1.190 0.654 0.209 Q Log10(Q) Ln(Q) Total Bot 0.986272D+09 8.993997 20.709443 Total V=0 0.676000D+10 9.829947 22.634289 Vib (Bot) 0.149071D+00 -0.826606 -1.903330 Vib (V=0) 0.102175D+01 0.009344 0.021516 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.191642D+08 7.282491 16.768556 Rotational 0.345232D+03 2.538111 5.844218 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 -0.000000368 2 15 0.000000000 0.000000000 0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000368 RMS 0.000000213 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000368 RMS 0.000000368 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 0.37299 ITU= 0 Eigenvalues --- 0.37299 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.02D-23 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59886 0.00000 0.00000 0.00000 0.00000 3.59886 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.816599D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-128|Freq|RB3LYP|6-31G(d,p)|P2|RLK3917|22-Ma r-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||rlk3917_P2||0,1|P,0.,0.,0.9522172307|P,0.,0.,-0.9522172307 ||Version=EM64W-G09RevD.01|State=1-SGG|HF=-682.6889454|RMSD=2.359e-009 |RMSF=2.125e-007|ZeroPoint=0.0018174|Thermal=0.0042569|Dipole=0.,0.,0. |DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Pol ar=21.8570165,0.,21.8570165,0.,0.,66.0372537|PG=D*H [C*(P1.P1)]|NImag= 0||0.00000772,0.,0.00000772,0.,0.,0.37298501,-0.00000772,0.,0.,0.00000 772,0.,-0.00000772,0.,0.,0.00000772,0.,0.,-0.37298501,0.,0.,0.37298501 ||0.,0.,0.00000037,0.,0.,-0.00000037|||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 10:44:05 2018.