Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6436. 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 17-Mar-2016 ****************************************** %chk=H:\1styearlab\SMacer_P2_optf_pop.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -2.54306 2.91031 1.87645 P -0.69506 2.91031 1.87645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.848 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 -2.543062 2.910307 1.876453 2 15 0 -0.695062 2.910307 1.876453 --------------------------------------------------------------------- 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 0.924000 2 15 0 0.000000 0.000000 -0.924000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.5554090 9.5554090 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 64.4290432537 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= 1.40D-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) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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) = -682.686631151 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0032 ********************************************************************** 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 -- -77.09977 -77.09976 -6.57568 -6.57508 -4.73662 Alpha occ. eigenvalues -- -4.73662 -4.73639 -4.73639 -4.73492 -4.73211 Alpha occ. eigenvalues -- -0.69819 -0.46072 -0.29653 -0.29276 -0.29276 Alpha virt. eigenvalues -- -0.09420 -0.09420 0.07164 0.16638 0.25244 Alpha virt. eigenvalues -- 0.27782 0.27782 0.32201 0.35442 0.35442 Alpha virt. eigenvalues -- 0.49203 0.50935 0.50935 0.61389 0.61389 Alpha virt. eigenvalues -- 0.71927 0.71927 0.76033 0.95277 0.95277 Alpha virt. eigenvalues -- 1.35980 3.38038 3.46560 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -77.09977 -77.09976 -6.57568 -6.57508 -4.73662 1 1 P 1S 0.70445 0.70447 -0.19384 -0.19382 0.00000 2 2S 0.00996 0.01006 0.72332 0.72385 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.70150 5 2PZ -0.00004 -0.00005 -0.00217 -0.00187 0.00000 6 3S -0.01941 -0.01850 0.05422 0.05783 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.01930 9 3PZ 0.00029 -0.00006 -0.00008 -0.00219 0.00000 10 4S 0.00464 0.00236 -0.00941 -0.02202 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00501 13 4PZ -0.00104 -0.00008 0.00050 0.00629 0.00000 14 5XX 0.00661 0.00659 -0.01372 -0.01385 0.00000 15 5YY 0.00661 0.00659 -0.01372 -0.01385 0.00000 16 5ZZ 0.00669 0.00650 -0.01353 -0.01328 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 0.00019 20 2 P 1S -0.70445 0.70447 -0.19384 0.19382 0.00000 21 2S -0.00996 0.01006 0.72332 -0.72385 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.70150 24 2PZ -0.00004 0.00005 0.00217 -0.00187 0.00000 25 3S 0.01941 -0.01850 0.05422 -0.05783 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.01930 28 3PZ 0.00029 0.00006 0.00008 -0.00219 0.00000 29 4S -0.00464 0.00236 -0.00941 0.02202 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 -0.00501 32 4PZ -0.00104 0.00008 -0.00050 0.00629 0.00000 33 5XX -0.00661 0.00659 -0.01372 0.01385 0.00000 34 5YY -0.00661 0.00659 -0.01372 0.01385 0.00000 35 5ZZ -0.00669 0.00650 -0.01353 0.01328 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 -0.00019 6 7 8 9 10 (PIU)--O (PIG)--O (PIG)--O (SGG)--O (SGU)--O Eigenvalues -- -4.73662 -4.73639 -4.73639 -4.73492 -4.73211 1 1 P 1S 0.00000 0.00000 0.00000 -0.00079 -0.00052 2 2S 0.00000 0.00000 0.00000 0.00323 0.00173 3 2PX 0.70150 0.00000 0.70139 0.00000 0.00000 4 2PY 0.00000 0.70139 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.70073 0.70140 6 3S 0.00000 0.00000 0.00000 0.00101 -0.00055 7 3PX 0.01930 0.00000 0.02048 0.00000 0.00000 8 3PY 0.00000 0.02048 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.01952 0.02355 10 4S 0.00000 0.00000 0.00000 -0.00129 0.00312 11 4PX -0.00501 0.00000 -0.00731 0.00000 0.00000 12 4PY 0.00000 -0.00731 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00613 -0.00701 14 5XX 0.00000 0.00000 0.00000 -0.00003 0.00015 15 5YY 0.00000 0.00000 0.00000 -0.00003 0.00015 16 5ZZ 0.00000 0.00000 0.00000 -0.00119 -0.00321 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00019 0.00000 -0.00064 0.00000 0.00000 19 5YZ 0.00000 -0.00064 0.00000 0.00000 0.00000 20 2 P 1S 0.00000 0.00000 0.00000 -0.00079 0.00052 21 2S 0.00000 0.00000 0.00000 0.00323 -0.00173 22 2PX 0.70150 0.00000 -0.70139 0.00000 0.00000 23 2PY 0.00000 -0.70139 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 -0.70073 0.70140 25 3S 0.00000 0.00000 0.00000 0.00101 0.00055 26 3PX 0.01930 0.00000 -0.02048 0.00000 0.00000 27 3PY 0.00000 -0.02048 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.01952 0.02355 29 4S 0.00000 0.00000 0.00000 -0.00129 -0.00312 30 4PX -0.00501 0.00000 0.00731 0.00000 0.00000 31 4PY 0.00000 0.00731 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00613 -0.00701 33 5XX 0.00000 0.00000 0.00000 -0.00003 -0.00015 34 5YY 0.00000 0.00000 0.00000 -0.00003 -0.00015 35 5ZZ 0.00000 0.00000 0.00000 -0.00119 0.00321 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ -0.00019 0.00000 -0.00064 0.00000 0.00000 38 5YZ 0.00000 -0.00064 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.69819 -0.46072 -0.29653 -0.29276 -0.29276 1 1 P 1S 0.05218 0.05239 0.01349 0.00000 0.00000 2 2S -0.23854 -0.24082 -0.06839 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.17568 4 2PY 0.00000 0.00000 0.00000 -0.17568 0.00000 5 2PZ 0.07863 -0.06528 -0.19527 0.00000 0.00000 6 3S 0.48443 0.52601 0.12028 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.45678 8 3PY 0.00000 0.00000 0.00000 0.45678 0.00000 9 3PZ -0.16394 0.15879 0.49710 0.00000 0.00000 10 4S 0.13392 0.34594 0.25298 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.23006 12 4PY 0.00000 0.00000 0.00000 0.23006 0.00000 13 4PZ 0.00184 0.01869 0.17350 0.00000 0.00000 14 5XX -0.02318 0.00043 0.01832 0.00000 0.00000 15 5YY -0.02318 0.00043 0.01832 0.00000 0.00000 16 5ZZ 0.03017 -0.02846 -0.04041 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 -0.05677 19 5YZ 0.00000 0.00000 0.00000 -0.05677 0.00000 20 2 P 1S 0.05218 -0.05239 0.01349 0.00000 0.00000 21 2S -0.23854 0.24082 -0.06839 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.17568 23 2PY 0.00000 0.00000 0.00000 -0.17568 0.00000 24 2PZ -0.07863 -0.06528 0.19527 0.00000 0.00000 25 3S 0.48443 -0.52601 0.12028 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.45678 27 3PY 0.00000 0.00000 0.00000 0.45678 0.00000 28 3PZ 0.16394 0.15879 -0.49710 0.00000 0.00000 29 4S 0.13392 -0.34594 0.25298 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.23006 31 4PY 0.00000 0.00000 0.00000 0.23006 0.00000 32 4PZ -0.00184 0.01869 -0.17350 0.00000 0.00000 33 5XX -0.02318 -0.00043 0.01832 0.00000 0.00000 34 5YY -0.02318 -0.00043 0.01832 0.00000 0.00000 35 5ZZ 0.03017 0.02846 -0.04041 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 0.05677 38 5YZ 0.00000 0.00000 0.00000 0.05677 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGG)--V Eigenvalues -- -0.09420 -0.09420 0.07164 0.16638 0.25244 1 1 P 1S 0.00000 0.00000 0.02629 0.03121 -0.03659 2 2S 0.00000 0.00000 -0.13214 -0.00054 0.06573 3 2PX 0.00000 -0.17713 0.00000 0.00000 0.00000 4 2PY -0.17713 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.09679 0.05007 0.13287 6 3S 0.00000 0.00000 0.27722 0.85559 -0.80095 7 3PX 0.00000 0.47979 0.00000 0.00000 0.00000 8 3PY 0.47979 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.27402 -0.30442 -0.56942 10 4S 0.00000 0.00000 1.98271 -0.66033 0.89876 11 4PX 0.00000 0.51327 0.00000 0.00000 0.00000 12 4PY 0.51327 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -1.69623 0.63167 0.73026 14 5XX 0.00000 0.00000 0.04232 -0.08512 -0.03293 15 5YY 0.00000 0.00000 0.04232 -0.08512 -0.03293 16 5ZZ 0.00000 0.00000 -0.11597 0.20524 0.05790 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.04470 0.00000 0.00000 0.00000 19 5YZ 0.04470 0.00000 0.00000 0.00000 0.00000 20 2 P 1S 0.00000 0.00000 -0.02629 0.03121 -0.03659 21 2S 0.00000 0.00000 0.13214 -0.00054 0.06573 22 2PX 0.00000 0.17713 0.00000 0.00000 0.00000 23 2PY 0.17713 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.09679 -0.05007 -0.13287 25 3S 0.00000 0.00000 -0.27722 0.85559 -0.80095 26 3PX 0.00000 -0.47979 0.00000 0.00000 0.00000 27 3PY -0.47979 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.27402 0.30442 0.56942 29 4S 0.00000 0.00000 -1.98271 -0.66033 0.89876 30 4PX 0.00000 -0.51327 0.00000 0.00000 0.00000 31 4PY -0.51327 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -1.69623 -0.63167 -0.73026 33 5XX 0.00000 0.00000 -0.04232 -0.08512 -0.03293 34 5YY 0.00000 0.00000 -0.04232 -0.08512 -0.03293 35 5ZZ 0.00000 0.00000 0.11597 0.20524 0.05790 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.04470 0.00000 0.00000 0.00000 38 5YZ 0.04470 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (SGU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.27782 0.27782 0.32201 0.35442 0.35442 1 1 P 1S 0.00000 0.00000 -0.02902 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00664 0.00000 0.00000 3 2PX 0.00000 -0.18250 0.00000 0.00000 0.21303 4 2PY -0.18250 0.00000 0.00000 0.21303 0.00000 5 2PZ 0.00000 0.00000 0.18091 0.00000 0.00000 6 3S 0.00000 0.00000 -0.83168 0.00000 0.00000 7 3PX 0.00000 0.80281 0.00000 0.00000 -0.92455 8 3PY 0.80281 0.00000 0.00000 -0.92455 0.00000 9 3PZ 0.00000 0.00000 -0.76126 0.00000 0.00000 10 4S 0.00000 0.00000 1.70104 0.00000 0.00000 11 4PX 0.00000 -0.75298 0.00000 0.00000 1.26063 12 4PY -0.75298 0.00000 0.00000 1.26063 0.00000 13 4PZ 0.00000 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0.00002 0.00006 35 5ZZ 0.00000 0.00000 0.00513 -0.00026 -0.00026 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00328 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00328 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00762 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00645 19 5YZ 0.00000 0.00000 0.00000 0.00645 20 2 P 1S 0.00001 0.00000 0.00000 0.00000 2.14662 21 2S -0.00078 0.00000 0.00000 0.00000 -0.15057 22 2PX 0.00000 0.00000 -0.00016 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00016 0.00000 24 2PZ -0.00078 0.00000 0.00000 0.00000 0.00000 25 3S 0.01264 0.00000 0.00000 0.00000 0.00007 26 3PX 0.00000 0.00000 0.00726 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00726 0.00000 28 3PZ 0.01566 0.00000 0.00000 0.00000 0.00000 29 4S 0.00205 0.00000 0.00000 0.00000 0.00251 30 4PX 0.00000 0.00000 0.00328 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00328 0.00000 32 4PZ 0.00513 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00026 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00026 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00139 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 0.00129 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00129 0.00000 21 22 23 24 25 21 2S 2.33387 22 2PX 0.00000 2.02985 23 2PY 0.00000 0.00000 2.02985 24 2PZ 0.00000 0.00000 0.00000 2.06314 25 3S -0.10330 0.00000 0.00000 0.00000 1.06565 26 3PX 0.00000 -0.03116 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.03116 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05364 0.00000 29 4S -0.07850 0.00000 0.00000 0.00000 0.46249 30 4PX 0.00000 -0.00719 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.00719 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00648 0.00000 33 5XX -0.00499 0.00000 0.00000 0.00000 -0.01553 34 5YY -0.00499 0.00000 0.00000 0.00000 -0.01553 35 5ZZ -0.00538 0.00000 0.00000 0.00000 -0.01021 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 0.41889 27 3PY 0.00000 0.41889 28 3PZ 0.00000 0.00000 0.60028 29 4S 0.00000 0.00000 0.00000 0.40444 30 4PX 0.13770 0.00000 0.00000 0.00000 0.10601 31 4PY 0.00000 0.13770 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.11639 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00259 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00259 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.01864 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 0.10601 32 4PZ 0.00000 0.06117 33 5XX 0.00000 0.00000 0.00268 34 5YY 0.00000 0.00000 0.00089 0.00268 35 5ZZ 0.00000 0.00000 -0.00066 -0.00066 0.00762 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 0.00645 38 5YZ 0.00000 0.00000 0.00645 Gross orbital populations: 1 1 1 P 1S 1.99863 2 2S 1.99070 3 2PX 1.98819 4 2PY 1.98819 5 2PZ 1.99022 6 3S 1.37015 7 3PX 0.64320 8 3PY 0.64320 9 3PZ 0.91622 10 4S 0.61359 11 4PX 0.35050 12 4PY 0.35050 13 4PZ 0.15818 14 5XX -0.02233 15 5YY -0.02233 16 5ZZ 0.00695 17 5XY 0.00000 18 5XZ 0.01810 19 5YZ 0.01810 20 2 P 1S 1.99863 21 2S 1.99070 22 2PX 1.98819 23 2PY 1.98819 24 2PZ 1.99022 25 3S 1.37015 26 3PX 0.64320 27 3PY 0.64320 28 3PZ 0.91622 29 4S 0.61359 30 4PX 0.35050 31 4PY 0.35050 32 4PZ 0.15818 33 5XX -0.02233 34 5YY -0.02233 35 5ZZ 0.00695 36 5XY 0.00000 37 5XZ 0.01810 38 5YZ 0.01810 Condensed to atoms (all electrons): 1 2 1 P 14.445242 0.554758 2 P 0.554758 14.445242 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): = 148.9078 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= -25.5183 YY= -25.5183 ZZ= -26.2236 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2351 YY= 0.2351 ZZ= -0.4702 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= -37.9439 YYYY= -37.9439 ZZZZ= -176.7421 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.6480 XXZZ= -34.3473 YYZZ= -34.3473 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.442904325365D+01 E-N=-1.752480456276D+03 KE= 6.804970092864D+02 Symmetry AG KE= 2.804180101581D+02 Symmetry B1G KE= 2.856772615736D-35 Symmetry B2G KE= 2.942838435235D+01 Symmetry B3G KE= 2.942838435235D+01 Symmetry AU KE= 1.801966322387D-34 Symmetry B1U KE= 2.770928687526D+02 Symmetry B2U KE= 3.206468083551D+01 Symmetry B3U KE= 3.206468083551D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -77.099774 106.045136 2 (SGG)--O -77.099758 106.047581 3 (SGG)--O -6.575677 15.680191 4 (SGU)--O -6.575077 15.683592 5 (PIU)--O -4.736619 14.716521 6 (PIU)--O -4.736619 14.716521 7 (PIG)--O -4.736386 14.714192 8 (PIG)--O -4.736386 14.714192 9 (SGG)--O -4.734921 14.683833 10 (SGU)--O -4.732112 14.720148 11 (SGG)--O -0.698187 2.064976 12 (SGU)--O -0.460720 2.097558 13 (SGG)--O -0.296534 1.732425 14 (PIU)--O -0.292755 1.315820 15 (PIU)--O -0.292755 1.315820 16 (PIG)--V -0.094196 1.421091 17 (PIG)--V -0.094196 1.421091 18 (SGU)--V 0.071640 1.235364 19 (SGG)--V 0.166384 1.046623 20 (SGG)--V 0.252443 1.684789 21 (PIU)--V 0.277816 1.622257 22 (PIU)--V 0.277816 1.622257 23 (SGU)--V 0.322014 2.003514 24 (PIG)--V 0.354420 2.038725 25 (PIG)--V 0.354420 2.038725 26 (SGU)--V 0.492030 2.426562 27 (PIU)--V 0.509351 1.899526 28 (PIU)--V 0.509351 1.899526 29 (DLTG)--V 0.613885 1.862706 30 (DLTG)--V 0.613886 1.862706 31 (DLTU)--V 0.719274 1.991807 32 (DLTU)--V 0.719274 1.991807 33 (SGG)--V 0.760329 2.187194 34 (PIG)--V 0.952774 2.324747 35 (PIG)--V 0.952774 2.324747 36 (SGU)--V 1.359800 3.785154 37 (SGG)--V 3.380381 11.115882 38 (SGU)--V 3.465598 10.823767 Total kinetic energy from orbitals= 6.804970092864D+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: Title Card Required Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.33114 2 P 1 S Cor( 2S) 1.99953 -7.14092 3 P 1 S Val( 3S) 1.77159 -0.64649 4 P 1 S Ryd( 4S) 0.01941 0.32568 5 P 1 S Ryd( 5S) 0.00000 3.40382 6 P 1 px Cor( 2p) 1.99994 -4.73509 7 P 1 px Val( 3p) 0.99175 -0.18281 8 P 1 px Ryd( 4p) 0.00044 0.31562 9 P 1 py Cor( 2p) 1.99994 -4.73509 10 P 1 py Val( 3p) 0.99175 -0.18281 11 P 1 py Ryd( 4p) 0.00044 0.31562 12 P 1 pz Cor( 2p) 1.99964 -4.72958 13 P 1 pz Val( 3p) 1.19536 -0.17571 14 P 1 pz Ryd( 4p) 0.00479 0.30922 15 P 1 dxy Ryd( 3d) 0.00000 0.66658 16 P 1 dxz Ryd( 3d) 0.00786 0.71948 17 P 1 dyz Ryd( 3d) 0.00786 0.71948 18 P 1 dx2y2 Ryd( 3d) 0.00000 0.66658 19 P 1 dz2 Ryd( 3d) 0.00968 0.98405 20 P 2 S Cor( 1S) 2.00000 -76.33114 21 P 2 S Cor( 2S) 1.99953 -7.14092 22 P 2 S Val( 3S) 1.77159 -0.64649 23 P 2 S Ryd( 4S) 0.01941 0.32568 24 P 2 S Ryd( 5S) 0.00000 3.40382 25 P 2 px Cor( 2p) 1.99994 -4.73509 26 P 2 px Val( 3p) 0.99175 -0.18281 27 P 2 px Ryd( 4p) 0.00044 0.31562 28 P 2 py Cor( 2p) 1.99994 -4.73509 29 P 2 py Val( 3p) 0.99175 -0.18281 30 P 2 py Ryd( 4p) 0.00044 0.31562 31 P 2 pz Cor( 2p) 1.99964 -4.72958 32 P 2 pz Val( 3p) 1.19536 -0.17571 33 P 2 pz Ryd( 4p) 0.00479 0.30922 34 P 2 dxy Ryd( 3d) 0.00000 0.66658 35 P 2 dxz Ryd( 3d) 0.00786 0.71948 36 P 2 dyz Ryd( 3d) 0.00786 0.71948 37 P 2 dx2y2 Ryd( 3d) 0.00000 0.66658 38 P 2 dz2 Ryd( 3d) 0.00968 0.98405 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00000 9.99906 4.95046 0.05049 15.00000 P 2 0.00000 9.99906 4.95046 0.05049 15.00000 ======================================================================= * Total * 0.00000 19.99811 9.90092 0.10097 30.00000 Natural Population -------------------------------------------------------- Core 19.99811 ( 99.9906% of 20) Valence 9.90092 ( 99.0092% of 10) Natural Minimal Basis 29.89903 ( 99.6634% of 30) Natural Rydberg Basis 0.10097 ( 0.3366% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.77)3p( 3.18)4S( 0.02)3d( 0.03)4p( 0.01) P 2 [core]3S( 1.77)3p( 3.18)4S( 0.02)3d( 0.03)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 29.99352 0.00648 10 3 0 2 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99811 ( 99.991% of 20) Valence Lewis 9.99541 ( 99.954% of 10) ================== ============================ Total Lewis 29.99352 ( 99.978% of 30) ----------------------------------------------------- Valence non-Lewis 0.00064 ( 0.002% of 30) Rydberg non-Lewis 0.00584 ( 0.019% of 30) ================== ============================ Total non-Lewis 0.00648 ( 0.022% 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( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9958 -0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0886 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9958 -0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0886 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( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9958 -0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0886 0.0000 0.0000 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9958 -0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0886 0.0000 0.0000 3. (2.00000) BD ( 3) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 23.68%)p 3.19( 75.44%)d 0.04( 0.88%) 0.0000 0.0000 -0.4701 0.1258 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8667 0.0574 0.0000 0.0000 0.0000 0.0000 -0.0937 ( 50.00%) 0.7071* P 2 s( 23.68%)p 3.19( 75.44%)d 0.04( 0.88%) 0.0000 0.0000 -0.4701 0.1258 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8667 -0.0574 0.0000 0.0000 0.0000 0.0000 -0.0937 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. (1.99953) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 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. (1.99994) 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. (1.99994) 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. (1.99964) 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 0.0001 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. (1.99953) CR ( 2) P 2 s(100.00%)p 0.00( 0.00%) 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. (1.99994) 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. (1.99994) 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. (1.99964) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99770) LP ( 1) P 1 s( 77.73%)p 0.29( 22.23%)d 0.00( 0.04%) 0.0000 -0.0002 0.8810 0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.4714 -0.0086 0.0000 0.0000 0.0000 0.0000 -0.0197 15. (1.99770) LP ( 1) P 2 s( 77.73%)p 0.29( 22.23%)d 0.00( 0.04%) 0.0000 -0.0002 0.8810 0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.4714 0.0086 0.0000 0.0000 0.0000 0.0000 -0.0197 16. (0.00278) RY*( 1) P 1 s( 47.88%)p 1.05( 50.04%)d 0.04( 2.09%) 0.0000 0.0000 0.0495 0.6901 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1349 0.6944 0.0000 0.0000 0.0000 0.0000 -0.1445 17. (0.00011) RY*( 2) P 1 s( 26.43%)p 0.44( 11.66%)d 2.34( 61.91%) 0.0000 0.0000 -0.0178 0.5135 -0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0235 -0.3407 0.0000 0.0000 0.0000 0.0000 0.7868 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( 24.31%)p 1.67( 40.62%)d 1.44( 35.07%) 21. (0.00000) RY*( 6) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00001) RY*( 7) P 1 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 23. (0.00001) RY*( 8) P 1 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 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( 99.97%)p 0.00( 0.01%)d 0.00( 0.02%) 26. (0.00278) RY*( 1) P 2 s( 47.88%)p 1.05( 50.04%)d 0.04( 2.09%) 0.0000 0.0000 0.0495 0.6901 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1349 -0.6944 0.0000 0.0000 0.0000 0.0000 -0.1445 27. (0.00011) RY*( 2) P 2 s( 26.43%)p 0.44( 11.66%)d 2.34( 61.91%) 0.0000 0.0000 -0.0178 0.5135 -0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0235 0.3407 0.0000 0.0000 0.0000 0.0000 0.7868 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( 24.31%)p 1.67( 40.62%)d 1.44( 35.07%) 31. (0.00000) RY*( 6) P 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00001) RY*( 7) P 2 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 33. (0.00001) RY*( 8) P 2 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 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( 99.97%)p 0.00( 0.01%)d 0.00( 0.02%) 36. (0.00008) BD*( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) ( 50.00%) -0.7071* P 2 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 37. (0.00008) BD*( 2) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) ( 50.00%) -0.7071* P 2 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 38. (0.00048) BD*( 3) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 23.68%)p 3.19( 75.44%)d 0.04( 0.88%) 0.0000 0.0000 -0.4701 0.1258 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8667 0.0574 0.0000 0.0000 0.0000 0.0000 -0.0937 ( 50.00%) -0.7071* P 2 s( 23.68%)p 3.19( 75.44%)d 0.04( 0.88%) 0.0000 0.0000 -0.4701 0.1258 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8667 -0.0574 0.0000 0.0000 0.0000 0.0000 -0.0937 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 2.97 7.42 0.133 8. CR ( 5) P 1 / 38. BD*( 3) P 1 - P 2 0.71 5.01 0.053 10. CR ( 2) P 2 / 16. RY*( 1) P 1 2.97 7.42 0.133 13. CR ( 5) P 2 / 38. BD*( 3) P 1 - P 2 0.71 5.01 0.053 14. LP ( 1) P 1 / 26. RY*( 1) P 2 2.57 0.87 0.042 15. LP ( 1) P 2 / 16. RY*( 1) P 1 2.57 0.87 0.042 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 -0.29531 2. BD ( 2) P 1 - P 2 2.00000 -0.29531 3. BD ( 3) P 1 - P 2 2.00000 -0.67461 4. CR ( 1) P 1 2.00000 -76.33113 5. CR ( 2) P 1 1.99953 -7.14135 26(v) 6. CR ( 3) P 1 1.99994 -4.73509 7. CR ( 4) P 1 1.99994 -4.73509 8. CR ( 5) P 1 1.99964 -4.72957 38(g) 9. CR ( 1) P 2 2.00000 -76.33113 10. CR ( 2) P 2 1.99953 -7.14135 16(v) 11. CR ( 3) P 2 1.99994 -4.73509 12. CR ( 4) P 2 1.99994 -4.73509 13. CR ( 5) P 2 1.99964 -4.72957 38(g) 14. LP ( 1) P 1 1.99770 -0.59255 26(v) 15. LP ( 1) P 2 1.99770 -0.59255 16(v) 16. RY*( 1) P 1 0.00278 0.28179 17. RY*( 2) P 1 0.00011 0.80873 18. RY*( 3) P 1 0.00001 0.31724 19. RY*( 4) P 1 0.00001 0.31724 20. RY*( 5) P 1 0.00000 0.49605 21. RY*( 6) P 1 0.00000 0.66658 22. RY*( 7) P 1 0.00001 0.71384 23. RY*( 8) P 1 0.00001 0.71384 24. RY*( 9) P 1 0.00000 0.66658 25. RY*( 10) P 1 0.00000 3.40212 26. RY*( 1) P 2 0.00278 0.28179 27. RY*( 2) P 2 0.00011 0.80873 28. RY*( 3) P 2 0.00001 0.31724 29. RY*( 4) P 2 0.00001 0.31724 30. RY*( 5) P 2 0.00000 0.49605 31. RY*( 6) P 2 0.00000 0.66658 32. RY*( 7) P 2 0.00001 0.71384 33. RY*( 8) P 2 0.00001 0.71384 34. RY*( 9) P 2 0.00000 0.66658 35. RY*( 10) P 2 0.00000 3.40212 36. BD*( 1) P 1 - P 2 0.00008 -0.06226 37. BD*( 2) P 1 - P 2 0.00008 -0.06226 38. BD*( 3) P 1 - P 2 0.00048 0.28429 ------------------------------- Total Lewis 29.99352 ( 99.9784%) Valence non-Lewis 0.00064 ( 0.0021%) Rydberg non-Lewis 0.00584 ( 0.0195%) ------------------------------- 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 -0.045310860 0.000000000 0.000000000 2 15 0.045310860 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.045310860 RMS 0.026160237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045310860 RMS 0.045310860 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 0.60024 ITU= 0 Eigenvalues --- 0.60024 RFO step: Lambda=-3.40116148D-03 EMin= 6.00237934D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05307744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49221 0.04531 0.00000 0.07506 0.07506 3.56728 Item Value Threshold Converged? Maximum Force 0.045311 0.000450 NO RMS Force 0.045311 0.000300 NO Maximum Displacement 0.037531 0.001800 NO RMS Displacement 0.053077 0.001200 NO Predicted change in Energy=-1.710163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.562923 2.910307 1.876453 2 15 0 -0.675201 2.910307 1.876453 --------------------------------------------------------------------- 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 0.943861 2 15 0 0.000000 0.000000 -0.943861 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.1575090 9.1575090 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 63.0733238006 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= 1.45D-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:\1styearlab\SMacer_P2_optf_pop.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=1164811. 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) = -682.688754561 A.U. after 9 cycles NFock= 9 Conv=0.77D-09 -V/T= 2.0034 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 -0.012241605 0.000000000 0.000000000 2 15 0.012241605 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012241605 RMS 0.007067694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012241605 RMS 0.012241605 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= -2.12D-03 DEPred=-1.71D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 5.0454D-01 2.2519D-01 Trust test= 1.24D+00 RLast= 7.51D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.44055 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.44055 RFO step: Lambda= 0.00000000D+00 EMin= 4.40554320D-01 Quartic linear search produced a step of 0.42182. Iteration 1 RMS(Cart)= 0.02238902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56728 0.01224 0.03166 0.00000 0.03166 3.59894 Item Value Threshold Converged? Maximum Force 0.012242 0.000450 NO RMS Force 0.012242 0.000300 NO Maximum Displacement 0.015831 0.001800 NO RMS Displacement 0.022389 0.001200 NO Predicted change in Energy=-1.667683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.571300 2.910307 1.876453 2 15 0 -0.666824 2.910307 1.876453 --------------------------------------------------------------------- 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 0.952238 2 15 0 0.000000 0.000000 -0.952238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.9970854 8.9970854 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 62.5184154747 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:\1styearlab\SMacer_P2_optf_pop.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=1164811. 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) = -682.688945410 A.U. after 7 cycles NFock= 7 Conv=0.78D-09 -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 0.000030209 0.000000000 0.000000000 2 15 -0.000030209 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030209 RMS 0.000017441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030209 RMS 0.000030209 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= -1.91D-04 DEPred=-1.67D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 5.0454D-01 9.4989D-02 Trust test= 1.14D+00 RLast= 3.17D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.38758 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.38758 RFO step: Lambda= 0.00000000D+00 EMin= 3.87577607D-01 Quartic linear search produced a step of -0.00256. Iteration 1 RMS(Cart)= 0.00005728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59894 -0.00003 -0.00008 0.00000 -0.00008 3.59886 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-1.175444D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.571300 2.910307 1.876453 2 15 0 -0.666824 2.910307 1.876453 --------------------------------------------------------------------- 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 0.952238 2 15 0 0.000000 0.000000 -0.952238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.9970854 8.9970854 ********************************************************************** 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 -77.10684 -6.58014 -6.57974 -4.74139 Alpha occ. eigenvalues -- -4.74139 -4.74123 -4.74123 -4.73908 -4.73707 Alpha occ. eigenvalues -- -0.68825 -0.46705 -0.29750 -0.28741 -0.28741 Alpha virt. eigenvalues -- -0.10063 -0.10063 0.06043 0.17269 0.25101 Alpha virt. eigenvalues -- 0.28395 0.28395 0.31524 0.35035 0.35035 Alpha virt. eigenvalues -- 0.47663 0.51196 0.51196 0.62007 0.62007 Alpha virt. eigenvalues -- 0.71068 0.71068 0.74326 0.92472 0.92472 Alpha virt. eigenvalues -- 1.29863 3.35897 3.46685 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -77.10686 -77.10684 -6.58014 -6.57974 -4.74139 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 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-0.00001 -0.00202 0.00000 29 4S -0.00446 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 -- -4.74139 -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 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0.00000 0.00000 -0.00170 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 -0.00170 0.00000 32 4PZ -0.00013 0.00377 0.00000 0.00000 -0.00202 33 5XX 0.00000 0.00001 0.00000 0.00000 0.00001 34 5YY 0.00000 0.00001 0.00000 0.00000 0.00001 35 5ZZ 0.00001 -0.00057 0.00000 0.00000 -0.00063 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00011 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.00011 0.00000 6 7 8 9 10 6 3S 1.08144 7 3PX 0.00000 0.41557 8 3PY 0.00000 0.00000 0.41557 9 3PZ 0.00000 0.00000 0.00000 0.58987 10 4S 0.46395 0.00000 0.00000 0.00000 0.38639 11 4PX 0.00000 0.14170 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.14170 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.11804 0.00000 14 5XX -0.01539 0.00000 0.00000 0.00000 0.00168 15 5YY -0.01539 0.00000 0.00000 0.00000 0.00168 16 5ZZ -0.01102 0.00000 0.00000 0.00000 -0.01768 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 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0.00000 0.06285 14 5XX 0.00000 0.00000 0.00000 0.00248 15 5YY 0.00000 0.00000 0.00000 0.00083 0.00248 16 5ZZ 0.00000 0.00000 0.00000 -0.00059 -0.00059 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 P 1S 0.00000 0.00000 -0.00013 0.00000 0.00000 21 2S 0.00000 0.00000 0.00377 0.00001 0.00001 22 2PX -0.00170 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00170 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00202 0.00001 0.00001 25 3S 0.00000 0.00000 -0.01301 -0.00113 -0.00113 26 3PX 0.05338 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.05338 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.03999 -0.00311 -0.00311 29 4S 0.00000 0.00000 -0.04381 0.00039 0.00039 30 4PX 0.05914 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.05914 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00940 -0.00240 -0.00240 33 5XX 0.00000 0.00000 -0.00240 0.00004 0.00001 34 5YY 0.00000 0.00000 -0.00240 0.00001 0.00004 35 5ZZ 0.00000 0.00000 0.00534 -0.00021 -0.00021 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00305 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00305 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00746 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00559 19 5YZ 0.00000 0.00000 0.00000 0.00559 20 2 P 1S 0.00001 0.00000 0.00000 0.00000 2.14670 21 2S -0.00057 0.00000 0.00000 0.00000 -0.15063 22 2PX 0.00000 0.00000 -0.00011 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00011 0.00000 24 2PZ -0.00063 0.00000 0.00000 0.00000 0.00000 25 3S 0.01093 0.00000 0.00000 0.00000 0.00008 26 3PX 0.00000 0.00000 0.00595 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00595 0.00000 28 3PZ 0.01493 0.00000 0.00000 0.00000 0.00000 29 4S 0.00182 0.00000 0.00000 0.00000 0.00249 30 4PX 0.00000 0.00000 0.00305 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00305 0.00000 32 4PZ 0.00534 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00021 0.00000 0.00000 0.00000 0.00006 34 5YY -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 2.33438 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 1.08144 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 0.58987 29 4S 0.00000 0.00000 0.00000 0.38639 30 4PX 0.14170 0.00000 0.00000 0.00000 0.11311 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 0.11311 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 1.38151 7 3PX 0.63500 8 3PY 0.63500 9 3PZ 0.90012 10 4S 0.60912 11 4PX 0.36135 12 4PY 0.36135 13 4PZ 0.16914 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 1.38151 26 3PX 0.63500 27 3PY 0.63500 28 3PZ 0.90012 29 4S 0.60912 30 4PX 0.36135 31 4PY 0.36135 32 4PZ 0.16914 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 14.457688 0.542312 2 P 0.542312 14.457688 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): = 154.8347 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= -25.7267 YY= -25.7267 ZZ= -26.1442 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1391 YY= 0.1391 ZZ= -0.2783 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= -38.6713 YYYY= -38.6713 ZZZZ= -184.5295 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.8904 XXZZ= -35.8616 YYZZ= -35.8616 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.251841547471D+01 E-N=-1.748446451938D+03 KE= 6.803393286607D+02 Symmetry AG KE= 2.802945170810D+02 Symmetry B1G KE= 2.437613250359D-35 Symmetry B2G KE= 2.943049694956D+01 Symmetry B3G KE= 2.943049694956D+01 Symmetry AU KE= 1.526168134553D-34 Symmetry B1U KE= 2.771166494254D+02 Symmetry B2U KE= 3.203358412761D+01 Symmetry B3U KE= 3.203358412761D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -77.106860 106.045197 2 (SGG)--O -77.106840 106.048258 3 (SGG)--O -6.580143 15.684552 4 (SGU)--O -6.579740 15.684731 5 (PIU)--O -4.741388 14.718531 6 (PIU)--O -4.741388 14.718531 7 (PIG)--O -4.741233 14.715248 8 (PIG)--O -4.741233 14.715248 9 (SGG)--O -4.739080 14.693845 10 (SGU)--O -4.737074 14.717663 11 (SGG)--O -0.688246 2.010638 12 (SGU)--O -0.467049 2.110734 13 (SGG)--O -0.297498 1.709966 14 (PIU)--O -0.287411 1.298261 15 (PIU)--O -0.287411 1.298261 16 (PIG)--V -0.100633 1.432659 17 (PIG)--V -0.100633 1.432659 18 (SGU)--V 0.060427 1.300825 19 (SGG)--V 0.172689 1.067011 20 (SGG)--V 0.251015 1.668419 21 (PIU)--V 0.283954 1.677218 22 (PIU)--V 0.283954 1.677218 23 (SGU)--V 0.315240 2.012143 24 (PIG)--V 0.350348 2.013589 25 (PIG)--V 0.350348 2.013589 26 (SGU)--V 0.476629 2.367317 27 (PIU)--V 0.511960 1.869592 28 (PIU)--V 0.511960 1.869592 29 (DLTG)--V 0.620072 1.870928 30 (DLTG)--V 0.620072 1.870928 31 (DLTU)--V 0.710679 1.982232 32 (DLTU)--V 0.710679 1.982232 33 (SGG)--V 0.743264 2.194281 34 (PIG)--V 0.924724 2.277768 35 (PIG)--V 0.924724 2.277768 36 (SGU)--V 1.298629 3.513591 37 (SGG)--V 3.358965 11.064786 38 (SGU)--V 3.466849 10.876175 Total kinetic energy from orbitals= 6.803393286607D+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: Title Card Required Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.39352 2 P 1 S Cor( 2S) 1.99958 -7.10602 3 P 1 S Val( 3S) 1.79172 -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 -4.74013 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 -4.74013 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) 1.18047 -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 0.97914 20 P 2 S Cor( 1S) 2.00000 -76.39352 21 P 2 S Cor( 2S) 1.99958 -7.10602 22 P 2 S Val( 3S) 1.79172 -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 -4.74013 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 -4.74013 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) 1.18047 -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 0.97914 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 9.91644 0.08518 30.00000 Natural Population -------------------------------------------------------- Core 19.99838 ( 99.9919% of 20) Valence 9.91644 ( 99.1644% of 10) Natural Minimal Basis 29.91482 ( 99.7161% of 30) Natural Rydberg Basis 0.08518 ( 0.2839% 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 0.00052 ( 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 -0.0804 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 0.0804 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 -0.0804 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 0.0804 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 0.7643 0.0000 0.0000 0.0000 0.0000 -0.0117 17. (0.00011) RY*( 2) P 1 s( 10.61%)p 0.57( 6.10%)d 7.85( 83.29%) 0.0000 0.0000 -0.0177 0.3188 -0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0412 -0.2434 0.0000 0.0000 0.0000 0.0000 0.9127 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( 48.22%)p 0.75( 36.01%)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 -0.7643 0.0000 0.0000 0.0000 0.0000 -0.0117 27. (0.00011) RY*( 2) P 2 s( 10.61%)p 0.57( 6.10%)d 7.85( 83.29%) 0.0000 0.0000 -0.0177 0.3188 -0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0412 0.2434 0.0000 0.0000 0.0000 0.0000 0.9127 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( 48.22%)p 0.75( 36.01%)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 -0.63637 4. CR ( 1) P 1 2.00000 -76.39352 5. CR ( 2) P 1 1.99958 -7.10636 26(v) 6. CR ( 3) P 1 1.99995 -4.74013 7. CR ( 4) P 1 1.99995 -4.74013 8. CR ( 5) P 1 1.99970 -4.73478 38(g) 9. CR ( 1) P 2 2.00000 -76.39352 10. CR ( 2) P 2 1.99958 -7.10636 16(v) 11. CR ( 3) P 2 1.99995 -4.74013 12. CR ( 4) P 2 1.99995 -4.74013 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 0.90201 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 0.37797 21. RY*( 6) P 1 0.00000 0.66538 22. RY*( 7) P 1 0.00000 0.70504 23. RY*( 8) P 1 0.00000 0.70504 24. RY*( 9) P 1 0.00000 0.66538 25. RY*( 10) P 1 0.00000 3.36483 26. RY*( 1) P 2 0.00219 0.30031 27. RY*( 2) P 2 0.00011 0.90201 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 0.37797 31. RY*( 6) P 2 0.00000 0.66538 32. RY*( 7) P 2 0.00000 0.70504 33. RY*( 8) P 2 0.00000 0.70504 34. RY*( 9) P 2 0.00000 0.66538 35. RY*( 10) P 2 0.00000 3.36483 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 0.24598 ------------------------------- Total Lewis 29.99483 ( 99.9828%) Valence non-Lewis 0.00052 ( 0.0017%) Rydberg non-Lewis 0.00465 ( 0.0155%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-127|FOpt|RB3LYP|6-31G(d,p)|P2|SM6415|17-Mar -2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||Title Card Required||0,1|P,-2.5713004007,2.91 030663,1.87645284|P,-0.6668235993,2.91030663,1.87645284||Version=EM64W -G09RevD.01|State=1-SGG|HF=-682.6889454|RMSD=7.832e-010|RMSF=1.744e-00 5|Dipole=0.,0.,0.|Quadrupole=-0.206891,0.1034455,0.1034455,0.,0.,0.|PG =D*H [C*(P1.P1)]||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS 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 17 14:11:44 2016. 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:\1styearlab\SMacer_P2_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,-2.5713004007,2.91030663,1.87645284 P,0,-0.6668235993,2.91030663,1.87645284 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9045 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 -2.571300 2.910307 1.876453 2 15 0 -0.666824 2.910307 1.876453 --------------------------------------------------------------------- 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 0.952238 2 15 0 0.000000 0.000000 -0.952238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.9970854 8.9970854 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 62.5184154747 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:\1styearlab\SMacer_P2_optf_pop.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=1164811. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -682.688945410 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -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 4.52D-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= 6.44D-10 9.09D-06. 1 vectors produced by pass 7 Test12= 5.75D-15 1.67D-08 XBig12= 1.82D-13 1.83D-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 -77.10684 -6.58014 -6.57974 -4.74139 Alpha occ. eigenvalues -- -4.74139 -4.74123 -4.74123 -4.73908 -4.73707 Alpha occ. eigenvalues -- -0.68825 -0.46705 -0.29750 -0.28741 -0.28741 Alpha virt. eigenvalues -- -0.10063 -0.10063 0.06043 0.17269 0.25101 Alpha virt. eigenvalues -- 0.28395 0.28395 0.31524 0.35035 0.35035 Alpha virt. eigenvalues -- 0.47663 0.51196 0.51196 0.62007 0.62007 Alpha virt. eigenvalues -- 0.71068 0.71068 0.74326 0.92472 0.92472 Alpha virt. eigenvalues -- 1.29863 3.35897 3.46685 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -77.10686 -77.10684 -6.58014 -6.57974 -4.74139 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 0.70155 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.01921 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00031 -0.00007 0.00001 -0.00202 0.00000 10 4S 0.00446 0.00237 -0.00940 -0.02089 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00499 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00021 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.70155 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.01921 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00031 0.00007 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30 4PX 0.00000 0.00000 0.00717 0.00000 0.00000 31 4PY -0.00499 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 0.00000 0.00000 -0.00055 0.00000 0.00000 38 5YZ -0.00021 -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 -0.46705 -0.29750 -0.28741 -0.28741 1 1 P 1S 0.05184 0.05287 0.01375 0.00000 0.00000 2 2S -0.23640 -0.24278 -0.06955 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 -0.15764 0.14933 0.49687 0.00000 0.00000 10 4S 0.14092 0.33771 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0.13538 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 -0.12845 0.00000 0.00000 0.01798 19 5YZ -0.12845 0.00000 0.00000 0.01798 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 0.81894 0.00000 0.00000 26 3PX 0.00000 0.82400 0.00000 0.00000 0.91796 27 3PY 0.82400 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 -1.47181 0.00000 0.00000 30 4PX 0.00000 -0.76033 0.00000 0.00000 -1.24048 31 4PY -0.76033 0.00000 0.00000 -1.24048 0.00000 32 4PZ 0.00000 0.00000 0.13538 0.00000 0.00000 33 5XX 0.00000 0.00000 -0.05181 0.00000 0.00000 34 5YY 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.69728 37 5XZ 0.00000 -0.64198 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 -0.64198 0.00000 0.00000 31 32 33 34 35 (DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V Eigenvalues -- 0.71068 0.71068 0.74326 0.92472 0.92472 1 1 P 1S 0.00000 0.00000 -0.01742 0.00000 0.00000 2 2S 0.00000 0.00000 0.00773 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.02012 4 2PY 0.00000 0.00000 0.00000 0.02012 0.00000 5 2PZ 0.00000 0.00000 -0.08989 0.00000 0.00000 6 3S 0.00000 0.00000 -0.46507 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.04125 8 3PY 0.00000 0.00000 0.00000 -0.04125 0.00000 9 3PZ 0.00000 0.00000 0.47482 0.00000 0.00000 10 4S 0.00000 0.00000 0.24668 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.22709 12 4PY 0.00000 0.00000 0.00000 -0.22709 0.00000 13 4PZ 0.00000 0.00000 -0.52987 0.00000 0.00000 14 5XX 0.62125 0.00000 -0.33138 0.00000 0.00000 15 5YY -0.62125 0.00000 -0.33138 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.62215 0.00000 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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 0.58987 29 4S 0.00000 0.00000 0.00000 0.38639 30 4PX 0.14170 0.00000 0.00000 0.00000 0.11311 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 0.11311 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 1.38151 7 3PX 0.63500 8 3PY 0.63500 9 3PZ 0.90012 10 4S 0.60912 11 4PX 0.36135 12 4PY 0.36135 13 4PZ 0.16914 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 1.38151 26 3PX 0.63500 27 3PY 0.63500 28 3PZ 0.90012 29 4S 0.60912 30 4PX 0.36135 31 4PY 0.36135 32 4PZ 0.16914 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 14.457688 0.542312 2 P 0.542312 14.457688 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): = 154.8347 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= -25.7267 YY= -25.7267 ZZ= -26.1442 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1391 YY= 0.1391 ZZ= -0.2783 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= -38.6713 YYYY= -38.6713 ZZZZ= -184.5295 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.8904 XXZZ= -35.8616 YYZZ= -35.8616 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.251841547471D+01 E-N=-1.748446451938D+03 KE= 6.803393286607D+02 Symmetry AG KE= 2.802945170810D+02 Symmetry B1G KE= 2.437613250359D-35 Symmetry B2G KE= 2.943049694956D+01 Symmetry B3G KE= 2.943049694956D+01 Symmetry AU KE= 1.526168134553D-34 Symmetry B1U KE= 2.771166494254D+02 Symmetry B2U KE= 3.203358412761D+01 Symmetry B3U KE= 3.203358412761D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -77.106860 106.045197 2 (SGG)--O -77.106840 106.048258 3 (SGG)--O -6.580143 15.684552 4 (SGU)--O -6.579740 15.684731 5 (PIU)--O -4.741388 14.718531 6 (PIU)--O -4.741388 14.718531 7 (PIG)--O -4.741233 14.715248 8 (PIG)--O -4.741233 14.715248 9 (SGG)--O -4.739080 14.693845 10 (SGU)--O -4.737074 14.717663 11 (SGG)--O -0.688246 2.010638 12 (SGU)--O -0.467049 2.110734 13 (SGG)--O -0.297498 1.709966 14 (PIU)--O -0.287411 1.298261 15 (PIU)--O -0.287411 1.298261 16 (PIG)--V -0.100633 1.432659 17 (PIG)--V -0.100633 1.432659 18 (SGU)--V 0.060427 1.300825 19 (SGG)--V 0.172689 1.067011 20 (SGG)--V 0.251015 1.668419 21 (PIU)--V 0.283954 1.677218 22 (PIU)--V 0.283954 1.677218 23 (SGU)--V 0.315240 2.012143 24 (PIG)--V 0.350348 2.013589 25 (PIG)--V 0.350348 2.013589 26 (SGU)--V 0.476629 2.367317 27 (PIU)--V 0.511960 1.869592 28 (PIU)--V 0.511960 1.869592 29 (DLTG)--V 0.620072 1.870928 30 (DLTG)--V 0.620072 1.870928 31 (DLTU)--V 0.710679 1.982232 32 (DLTU)--V 0.710679 1.982232 33 (SGG)--V 0.743264 2.194281 34 (PIG)--V 0.924724 2.277768 35 (PIG)--V 0.924724 2.277768 36 (SGU)--V 1.298629 3.513591 37 (SGG)--V 3.358965 11.064786 38 (SGU)--V 3.466849 10.876175 Total kinetic energy from orbitals= 6.803393286607D+02 Exact polarizability: 21.857 0.000 21.857 0.000 0.000 66.039 Approx polarizability: 32.876 0.000 32.876 0.000 0.000 186.873 ******************************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: Title Card Required Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.39352 2 P 1 S Cor( 2S) 1.99958 -7.10602 3 P 1 S Val( 3S) 1.79172 -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 -4.74013 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 -4.74013 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) 1.18047 -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 0.97914 20 P 2 S Cor( 1S) 2.00000 -76.39352 21 P 2 S Cor( 2S) 1.99958 -7.10602 22 P 2 S Val( 3S) 1.79172 -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 -4.74013 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 -4.74013 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) 1.18047 -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 0.97914 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 9.91644 0.08518 30.00000 Natural Population -------------------------------------------------------- Core 19.99838 ( 99.9919% of 20) Valence 9.91644 ( 99.1644% of 10) Natural Minimal Basis 29.91482 ( 99.7161% of 30) Natural Rydberg Basis 0.08518 ( 0.2839% 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 0.00052 ( 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 -0.0804 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 0.0804 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 -0.0804 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 0.0804 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 0.7643 0.0000 0.0000 0.0000 0.0000 -0.0117 17. (0.00011) RY*( 2) P 1 s( 10.61%)p 0.57( 6.10%)d 7.85( 83.29%) 0.0000 0.0000 -0.0177 0.3188 -0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0412 -0.2434 0.0000 0.0000 0.0000 0.0000 0.9127 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( 48.22%)p 0.75( 36.01%)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 -0.7643 0.0000 0.0000 0.0000 0.0000 -0.0117 27. (0.00011) RY*( 2) P 2 s( 10.61%)p 0.57( 6.10%)d 7.85( 83.29%) 0.0000 0.0000 -0.0177 0.3188 -0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0412 0.2434 0.0000 0.0000 0.0000 0.0000 0.9127 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( 48.22%)p 0.75( 36.01%)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 -0.63637 4. CR ( 1) P 1 2.00000 -76.39352 5. CR ( 2) P 1 1.99958 -7.10636 26(v) 6. CR ( 3) P 1 1.99995 -4.74013 7. CR ( 4) P 1 1.99995 -4.74013 8. CR ( 5) P 1 1.99970 -4.73478 38(g) 9. CR ( 1) P 2 2.00000 -76.39352 10. CR ( 2) P 2 1.99958 -7.10636 16(v) 11. CR ( 3) P 2 1.99995 -4.74013 12. CR ( 4) P 2 1.99995 -4.74013 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 0.90201 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 0.37797 21. RY*( 6) P 1 0.00000 0.66538 22. RY*( 7) P 1 0.00000 0.70504 23. RY*( 8) P 1 0.00000 0.70504 24. RY*( 9) P 1 0.00000 0.66538 25. RY*( 10) P 1 0.00000 3.36483 26. RY*( 1) P 2 0.00219 0.30031 27. RY*( 2) P 2 0.00011 0.90201 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 0.37797 31. RY*( 6) P 2 0.00000 0.66538 32. RY*( 7) P 2 0.00000 0.70504 33. RY*( 8) P 2 0.00000 0.70504 34. RY*( 9) P 2 0.00000 0.66538 35. RY*( 10) P 2 0.00000 3.36483 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 0.24598 ------------------------------- Total Lewis 29.99483 ( 99.9828%) Valence non-Lewis 0.00052 ( 0.0017%) 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 --- -0.0006 0.0000 0.0028 5.2257 5.2257 797.6744 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 -- 797.6744 Red. masses -- 30.9738 Frc consts -- 11.6117 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 200.59176 200.59176 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.43179 Rotational constant (GHZ): 8.997085 Zero-point vibrational energy 4771.2 (Joules/Mol) 1.14033 (Kcal/Mol) Vibrational temperatures: 1147.67 (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= -682.684689 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 5.623 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 0.655 0.209 Q Log10(Q) Ln(Q) Total Bot 0.986509D+09 8.994101 20.709683 Total V=0 0.676036D+10 9.829970 22.634342 Vib (Bot) 0.149100D+00 -0.826521 -1.903135 Vib (V=0) 0.102176D+01 0.009348 0.021524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.191642D+08 7.282491 16.768556 Rotational 0.345248D+03 2.538131 5.844262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000030208 0.000000000 0.000000000 2 15 -0.000030208 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030208 RMS 0.000017441 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030208 RMS 0.000030208 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 0.37291 ITU= 0 Eigenvalues --- 0.37291 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59894 -0.00003 0.00000 -0.00008 -0.00008 3.59886 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-1.223542D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-127|Freq|RB3LYP|6-31G(d,p)|P2|SM6415|17-Mar -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||Title Card Required||0,1|P,-2.5713004007,2.91030663,1.87645 284|P,-0.6668235993,2.91030663,1.87645284||Version=EM64W-G09RevD.01|St ate=1-SGG|HF=-682.6889454|RMSD=0.000e+000|RMSF=1.744e-005|ZeroPoint=0. 0018172|Thermal=0.0042568|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=66.0393531,0.,21.8570537,0 .,0.,21.8570537|PG=D*H [C*(P1.P1)]|NImag=0||0.37291236,0.,0.00001600,0 .,0.,0.00001600,-0.37291236,0.,0.,0.37291236,0.,-0.00001600,0.,0.,0.00 001600,0.,0.,-0.00001600,0.,0.,0.00001600||-0.00003021,0.,0.,0.0000302 1,0.,0.|||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 14:11:51 2016.