Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11704. 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 09-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ps817\Desktop\inorganiclab\PS817_PR4_FREQ_NBO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; ------------------ PS817_PR4_FREQ_NBO ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. 0. 0. C 0. 0. 1.81639 H 0. 1.02788 2.18895 H -0.89017 -0.51394 2.18895 H 0.89017 -0.51394 2.18895 C 0. -1.71251 -0.60546 H -0.89017 -2.23507 -0.2451 H 0. -1.72113 -1.69874 H 0.89017 -2.23507 -0.2451 C 1.48308 0.85626 -0.60546 H 1.49055 0.86057 -1.69874 H 1.49055 1.88844 -0.2451 H 2.38071 0.34663 -0.2451 C -1.48308 0.85626 -0.60546 H -1.49055 0.86057 -1.69874 H -2.38071 0.34663 -0.2451 H -1.49055 1.88844 -0.2451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.816393 3 1 0 0.000000 1.027878 2.188948 4 1 0 -0.890168 -0.513939 2.188948 5 1 0 0.890168 -0.513939 2.188948 6 6 0 0.000000 -1.712511 -0.605464 7 1 0 -0.890168 -2.235073 -0.245103 8 1 0 0.000000 -1.721134 -1.698742 9 1 0 0.890168 -2.235073 -0.245103 10 6 0 1.483078 0.856256 -0.605464 11 1 0 1.490546 0.860567 -1.698742 12 1 0 1.490546 1.888445 -0.245103 13 1 0 2.380714 0.346628 -0.245103 14 6 0 -1.483078 0.856256 -0.605464 15 1 0 -1.490546 0.860567 -1.698742 16 1 0 -2.380714 0.346628 -0.245103 17 1 0 -1.490546 1.888445 -0.245103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816393 0.000000 3 H 2.418269 1.093311 0.000000 4 H 2.418269 1.093311 1.780336 0.000000 5 H 2.418269 1.093311 1.780336 1.780336 0.000000 6 C 1.816393 2.966157 3.913882 3.168235 3.168235 7 H 2.418269 3.168235 4.166995 2.981092 3.472248 8 H 2.418269 3.913882 4.761428 4.166995 4.166995 9 H 2.418269 3.168235 4.166995 3.472248 2.981092 10 C 1.816393 2.966157 3.168235 3.913882 3.168235 11 H 2.418269 3.913882 4.166995 4.761428 4.166995 12 H 2.418269 3.168235 2.981092 4.166995 3.472248 13 H 2.418269 3.168235 3.472248 4.166995 2.981092 14 C 1.816393 2.966157 3.168235 3.168235 3.913882 15 H 2.418269 3.913882 4.166995 4.166995 4.761428 16 H 2.418269 3.168235 3.472248 2.981092 4.166995 17 H 2.418269 3.168235 2.981092 3.472248 4.166995 6 7 8 9 10 6 C 0.000000 7 H 1.093311 0.000000 8 H 1.093311 1.780336 0.000000 9 H 1.093311 1.780336 1.780336 0.000000 10 C 2.966157 3.913882 3.168235 3.168235 0.000000 11 H 3.168235 4.166995 2.981092 3.472248 1.093311 12 H 3.913882 4.761428 4.166995 4.166995 1.093311 13 H 3.168235 4.166995 3.472248 2.981092 1.093311 14 C 2.966157 3.168235 3.168235 3.913882 2.966157 15 H 3.168235 3.472248 2.981092 4.166995 3.168235 16 H 3.168235 2.981092 3.472248 4.166995 3.913882 17 H 3.913882 4.166995 4.166995 4.761428 3.168235 11 12 13 14 15 11 H 0.000000 12 H 1.780336 0.000000 13 H 1.780336 1.780336 0.000000 14 C 3.168235 3.168235 3.913882 0.000000 15 H 2.981092 3.472248 4.166995 1.093311 0.000000 16 H 4.166995 4.166995 4.761428 1.093311 1.780336 17 H 3.472248 2.981092 4.166995 1.093311 1.780336 16 17 16 H 0.000000 17 H 1.780336 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.048695 1.048695 1.048695 3 1 0 1.683419 1.683419 0.424531 4 1 0 0.424531 1.683419 1.683419 5 1 0 1.683419 0.424531 1.683419 6 6 0 -1.048695 -1.048695 1.048695 7 1 0 -1.683419 -0.424531 1.683419 8 1 0 -1.683419 -1.683419 0.424531 9 1 0 -0.424531 -1.683419 1.683419 10 6 0 1.048695 -1.048695 -1.048695 11 1 0 0.424531 -1.683419 -1.683419 12 1 0 1.683419 -0.424531 -1.683419 13 1 0 1.683419 -1.683419 -0.424531 14 6 0 -1.048695 1.048695 -1.048695 15 1 0 -1.683419 0.424531 -1.683419 16 1 0 -1.683419 1.683419 -0.424531 17 1 0 -0.424531 1.683419 -1.683419 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090281 3.3090281 3.3090281 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6801114921 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 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= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 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 (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. 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) = -500.827030362 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10546324D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=59212783. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.18D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.62D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.73D-04 4.31D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.94D-06 4.86D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.02D-08 2.65D-05. 11 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.37D-11 1.92D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.65D-13 8.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.57D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 60.52 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 (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34284 -10.37613 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99275 Alpha occ. eigenvalues -- -0.89085 -0.89085 -0.89085 -0.73298 -0.63376 Alpha occ. eigenvalues -- -0.63376 -0.63376 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57877 -0.57877 -0.53927 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11004 -0.11004 -0.11004 -0.10156 -0.05099 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03826 -0.03826 -0.03826 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00636 0.02556 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19723 0.19723 0.19723 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29674 0.43577 0.43577 0.43577 Alpha virt. eigenvalues -- 0.46735 0.46735 0.46735 0.47400 0.56965 Alpha virt. eigenvalues -- 0.56965 0.57690 0.57690 0.57690 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68545 0.69736 0.69736 0.69736 Alpha virt. eigenvalues -- 0.71103 0.71619 0.71619 0.71619 0.74109 Alpha virt. eigenvalues -- 0.74109 0.81615 0.81615 0.81615 1.09571 Alpha virt. eigenvalues -- 1.09571 1.09571 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23838 1.30727 1.30727 1.50581 1.50581 Alpha virt. eigenvalues -- 1.50581 1.75112 1.85228 1.85228 1.85228 Alpha virt. eigenvalues -- 1.85326 1.87425 1.87425 1.87999 1.87999 Alpha virt. eigenvalues -- 1.87999 1.93266 1.93266 1.93266 1.96540 Alpha virt. eigenvalues -- 1.96540 1.96540 2.14685 2.14685 2.14685 Alpha virt. eigenvalues -- 2.19114 2.19114 2.19114 2.19414 2.19414 Alpha virt. eigenvalues -- 2.41952 2.47496 2.47496 2.47496 2.61133 Alpha virt. eigenvalues -- 2.61133 2.65364 2.65364 2.65364 2.67384 Alpha virt. eigenvalues -- 2.67384 2.67384 2.95823 3.00652 3.00652 Alpha virt. eigenvalues -- 3.00652 3.22454 3.22454 3.22454 3.24329 Alpha virt. eigenvalues -- 3.24329 3.25152 3.25152 3.25152 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27344 4.27344 4.27344 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34284 -10.37613 -10.37613 -10.37613 -10.37612 1 1 P 1S 0.99624 0.00000 0.00000 0.00000 -0.00002 2 2S 0.01418 0.00000 0.00000 0.00000 -0.00033 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02733 0.00000 0.00000 0.00000 -0.00111 7 3PX 0.00000 0.00000 0.00000 0.00051 0.00000 8 3PY 0.00000 0.00000 0.00051 0.00000 0.00000 9 3PZ 0.00000 0.00051 0.00000 0.00000 0.00000 10 4S 0.00415 0.00000 0.00000 0.00000 0.01585 11 4PX 0.00000 0.00000 0.00000 0.00264 0.00000 12 4PY 0.00000 0.00000 0.00264 0.00000 0.00000 13 4PZ 0.00000 0.00264 0.00000 0.00000 0.00000 14 5XX 0.00946 0.00000 0.00000 0.00000 -0.00022 15 5YY 0.00946 0.00000 0.00000 0.00000 -0.00022 16 5ZZ 0.00946 0.00000 0.00000 0.00000 -0.00022 17 5XY 0.00000 0.00005 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00005 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00005 0.00000 20 2 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 21 2S 0.00007 0.02504 0.02504 0.02504 0.02531 22 2PX -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 23 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 24 2PZ -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 25 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 26 3PX 0.00004 0.00027 0.00027 0.00047 0.00135 27 3PY 0.00004 0.00027 0.00047 0.00027 0.00135 28 3PZ 0.00004 0.00047 0.00027 0.00027 0.00135 29 4XX -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 30 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 31 4ZZ -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 32 4XY -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 33 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 34 4YZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 35 3 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 36 2S -0.00033 0.00157 0.00082 0.00082 0.00047 37 3PX 0.00003 0.00001 0.00009 0.00006 0.00008 38 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 39 3PZ -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 40 4 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 41 2S -0.00033 0.00082 0.00082 0.00157 0.00047 42 3PX -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 43 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 44 3PZ 0.00003 0.00006 0.00009 0.00001 0.00008 45 5 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 46 2S -0.00033 0.00082 0.00157 0.00082 0.00047 47 3PX 0.00003 0.00009 0.00001 0.00006 0.00008 48 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 49 3PZ 0.00003 0.00006 0.00001 0.00009 0.00008 50 6 C 1S 0.00000 0.49646 -0.49646 -0.49646 0.49650 51 2S 0.00007 0.02504 -0.02504 -0.02504 0.02531 52 2PX 0.00005 0.00011 -0.00011 -0.00016 0.00011 53 2PY 0.00005 0.00011 -0.00016 -0.00011 0.00011 54 2PZ -0.00005 -0.00016 0.00011 0.00011 -0.00011 55 3S 0.00069 -0.00776 0.00776 0.00776 -0.00964 56 3PX -0.00004 -0.00027 0.00027 0.00047 -0.00135 57 3PY -0.00004 -0.00027 0.00047 0.00027 -0.00135 58 3PZ 0.00004 0.00047 -0.00027 -0.00027 0.00135 59 4XX -0.00004 -0.00453 0.00453 0.00447 -0.00452 60 4YY -0.00004 -0.00453 0.00447 0.00453 -0.00452 61 4ZZ -0.00004 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0.00000 0.00004 131 132 133 134 135 131 2S 0.09546 132 3PX 0.00000 0.00028 133 3PY 0.00000 0.00000 0.00028 134 3PZ 0.00000 0.00000 0.00000 0.00026 135 17 H 1S -0.00390 0.00004 0.00000 0.00005 0.20911 136 2S -0.00885 0.00008 0.00000 0.00013 0.08934 137 3PX 0.00013 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00008 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 2S 0.09546 137 3PX 0.00000 0.00026 138 3PY 0.00000 0.00000 0.00028 139 3PZ 0.00000 0.00000 0.00000 0.00028 Gross orbital populations: 1 1 1 P 1S 1.99855 2 2S 1.98950 3 2PX 1.98891 4 2PY 1.98891 5 2PZ 1.98891 6 3S 1.21059 7 3PX 0.79624 8 3PY 0.79624 9 3PZ 0.79624 10 4S 0.14952 11 4PX 0.13214 12 4PY 0.13214 13 4PZ 0.13214 14 5XX 0.00065 15 5YY 0.00065 16 5ZZ 0.00065 17 5XY 0.05765 18 5XZ 0.05765 19 5YZ 0.05765 20 2 C 1S 1.99197 21 2S 0.68070 22 2PX 0.71155 23 2PY 0.71155 24 2PZ 0.71155 25 3S 0.69085 26 3PX 0.34142 27 3PY 0.34142 28 3PZ 0.34142 29 4XX -0.01113 30 4YY -0.01113 31 4ZZ -0.01113 32 4XY 0.00731 33 4XZ 0.00731 34 4YZ 0.00731 35 3 H 1S 0.51537 36 2S 0.27859 37 3PX 0.00442 38 3PY 0.00442 39 3PZ 0.00399 40 4 H 1S 0.51537 41 2S 0.27859 42 3PX 0.00399 43 3PY 0.00442 44 3PZ 0.00442 45 5 H 1S 0.51537 46 2S 0.27859 47 3PX 0.00442 48 3PY 0.00399 49 3PZ 0.00442 50 6 C 1S 1.99197 51 2S 0.68070 52 2PX 0.71155 53 2PY 0.71155 54 2PZ 0.71155 55 3S 0.69085 56 3PX 0.34142 57 3PY 0.34142 58 3PZ 0.34142 59 4XX -0.01113 60 4YY -0.01113 61 4ZZ -0.01113 62 4XY 0.00731 63 4XZ 0.00731 64 4YZ 0.00731 65 7 H 1S 0.51537 66 2S 0.27859 67 3PX 0.00442 68 3PY 0.00399 69 3PZ 0.00442 70 8 H 1S 0.51537 71 2S 0.27859 72 3PX 0.00442 73 3PY 0.00442 74 3PZ 0.00399 75 9 H 1S 0.51537 76 2S 0.27859 77 3PX 0.00399 78 3PY 0.00442 79 3PZ 0.00442 80 10 C 1S 1.99197 81 2S 0.68070 82 2PX 0.71155 83 2PY 0.71155 84 2PZ 0.71155 85 3S 0.69085 86 3PX 0.34142 87 3PY 0.34142 88 3PZ 0.34142 89 4XX -0.01113 90 4YY -0.01113 91 4ZZ -0.01113 92 4XY 0.00731 93 4XZ 0.00731 94 4YZ 0.00731 95 11 H 1S 0.51537 96 2S 0.27859 97 3PX 0.00399 98 3PY 0.00442 99 3PZ 0.00442 100 12 H 1S 0.51537 101 2S 0.27859 102 3PX 0.00442 103 3PY 0.00399 104 3PZ 0.00442 105 13 H 1S 0.51537 106 2S 0.27859 107 3PX 0.00442 108 3PY 0.00442 109 3PZ 0.00399 110 14 C 1S 1.99197 111 2S 0.68070 112 2PX 0.71155 113 2PY 0.71155 114 2PZ 0.71155 115 3S 0.69085 116 3PX 0.34142 117 3PY 0.34142 118 3PZ 0.34142 119 4XX -0.01113 120 4YY -0.01113 121 4ZZ -0.01113 122 4XY 0.00731 123 4XZ 0.00731 124 4YZ 0.00731 125 15 H 1S 0.51537 126 2S 0.27859 127 3PX 0.00442 128 3PY 0.00399 129 3PZ 0.00442 130 16 H 1S 0.51537 131 2S 0.27859 132 3PX 0.00442 133 3PY 0.00442 134 3PZ 0.00399 135 17 H 1S 0.51537 136 2S 0.27859 137 3PX 0.00399 138 3PY 0.00442 139 3PZ 0.00442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.151147 0.345265 -0.021443 -0.021443 -0.021443 0.345265 2 C 0.345265 5.135701 0.377512 0.377512 0.377512 -0.032267 3 H -0.021443 0.377512 0.484057 -0.016356 -0.016356 0.001668 4 H -0.021443 0.377512 -0.016356 0.484057 -0.016356 -0.001795 5 H -0.021443 0.377512 -0.016356 -0.016356 0.484057 -0.001795 6 C 0.345265 -0.032267 0.001668 -0.001795 -0.001795 5.135701 7 H -0.021443 -0.001795 0.000006 0.000785 -0.000137 0.377512 8 H -0.021443 0.001668 -0.000029 0.000006 0.000006 0.377512 9 H -0.021443 -0.001795 0.000006 -0.000137 0.000785 0.377512 10 C 0.345265 -0.032267 -0.001795 0.001668 -0.001795 -0.032267 11 H -0.021443 0.001668 0.000006 -0.000029 0.000006 -0.001795 12 H -0.021443 -0.001795 0.000785 0.000006 -0.000137 0.001668 13 H -0.021443 -0.001795 -0.000137 0.000006 0.000785 -0.001795 14 C 0.345265 -0.032267 -0.001795 -0.001795 0.001668 -0.032267 15 H -0.021443 0.001668 0.000006 0.000006 -0.000029 -0.001795 16 H -0.021443 -0.001795 -0.000137 0.000785 0.000006 -0.001795 17 H -0.021443 -0.001795 0.000785 -0.000137 0.000006 0.001668 7 8 9 10 11 12 1 P -0.021443 -0.021443 -0.021443 0.345265 -0.021443 -0.021443 2 C -0.001795 0.001668 -0.001795 -0.032267 0.001668 -0.001795 3 H 0.000006 -0.000029 0.000006 -0.001795 0.000006 0.000785 4 H 0.000785 0.000006 -0.000137 0.001668 -0.000029 0.000006 5 H -0.000137 0.000006 0.000785 -0.001795 0.000006 -0.000137 6 C 0.377512 0.377512 0.377512 -0.032267 -0.001795 0.001668 7 H 0.484057 -0.016356 -0.016356 0.001668 0.000006 -0.000029 8 H -0.016356 0.484057 -0.016356 -0.001795 0.000785 0.000006 9 H -0.016356 -0.016356 0.484057 -0.001795 -0.000137 0.000006 10 C 0.001668 -0.001795 -0.001795 5.135701 0.377512 0.377512 11 H 0.000006 0.000785 -0.000137 0.377512 0.484057 -0.016356 12 H -0.000029 0.000006 0.000006 0.377512 -0.016356 0.484057 13 H 0.000006 -0.000137 0.000785 0.377512 -0.016356 -0.016356 14 C -0.001795 -0.001795 0.001668 -0.032267 -0.001795 -0.001795 15 H -0.000137 0.000785 0.000006 -0.001795 0.000785 -0.000137 16 H 0.000785 -0.000137 0.000006 0.001668 0.000006 0.000006 17 H 0.000006 0.000006 -0.000029 -0.001795 -0.000137 0.000785 13 14 15 16 17 1 P -0.021443 0.345265 -0.021443 -0.021443 -0.021443 2 C -0.001795 -0.032267 0.001668 -0.001795 -0.001795 3 H -0.000137 -0.001795 0.000006 -0.000137 0.000785 4 H 0.000006 -0.001795 0.000006 0.000785 -0.000137 5 H 0.000785 0.001668 -0.000029 0.000006 0.000006 6 C -0.001795 -0.032267 -0.001795 -0.001795 0.001668 7 H 0.000006 -0.001795 -0.000137 0.000785 0.000006 8 H -0.000137 -0.001795 0.000785 -0.000137 0.000006 9 H 0.000785 0.001668 0.000006 0.000006 -0.000029 10 C 0.377512 -0.032267 -0.001795 0.001668 -0.001795 11 H -0.016356 -0.001795 0.000785 0.000006 -0.000137 12 H -0.016356 -0.001795 -0.000137 0.000006 0.000785 13 H 0.484057 0.001668 0.000006 -0.000029 0.000006 14 C 0.001668 5.135701 0.377512 0.377512 0.377512 15 H 0.000006 0.377512 0.484057 -0.016356 -0.016356 16 H -0.000029 0.377512 -0.016356 0.484057 -0.016356 17 H 0.000006 0.377512 -0.016356 -0.016356 0.484057 Mulliken charges: 1 1 P 0.725106 2 C -0.510934 3 H 0.193219 4 H 0.193219 5 H 0.193219 6 C -0.510934 7 H 0.193219 8 H 0.193219 9 H 0.193219 10 C -0.510934 11 H 0.193219 12 H 0.193219 13 H 0.193219 14 C -0.510934 15 H 0.193219 16 H 0.193219 17 H 0.193219 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725106 2 C 0.068723 6 C 0.068723 10 C 0.068723 14 C 0.068723 APT charges: 1 1 P 1.252813 2 C -0.269638 3 H 0.068812 4 H 0.068812 5 H 0.068812 6 C -0.269638 7 H 0.068812 8 H 0.068812 9 H 0.068812 10 C -0.269638 11 H 0.068812 12 H 0.068812 13 H 0.068812 14 C -0.269638 15 H 0.068812 16 H 0.068812 17 H 0.068812 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.252813 2 C -0.063203 6 C -0.063203 10 C -0.063203 14 C -0.063203 Electronic spatial extent (au): = 603.1046 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2647 YY= -31.2647 ZZ= -31.2647 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= 1.9811 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8562 YYYY= -246.8562 ZZZZ= -246.8562 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4007 XXZZ= -74.4007 YYZZ= -74.4007 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626801114921D+02 E-N=-1.693577105437D+03 KE= 4.978539186505D+02 Symmetry A KE= 2.853339047614D+02 Symmetry B1 KE= 7.084000462971D+01 Symmetry B2 KE= 7.084000462971D+01 Symmetry B3 KE= 7.084000462971D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342837 106.043707 2 (T2)--O -10.376125 15.881642 3 (T2)--O -10.376125 15.881642 4 (T2)--O -10.376125 15.881642 5 (A1)--O -10.376120 15.882450 6 (A1)--O -6.808256 15.682454 7 (T2)--O -4.969798 14.704869 8 (T2)--O -4.969798 14.704869 9 (T2)--O -4.969798 14.704869 10 (A1)--O -0.992753 1.499374 11 (T2)--O -0.890853 1.374173 12 (T2)--O -0.890853 1.374173 13 (T2)--O -0.890853 1.374173 14 (A1)--O -0.732983 1.627705 15 (T2)--O -0.633756 1.029673 16 (T2)--O -0.633756 1.029673 17 (T2)--O -0.633756 1.029673 18 (E)--O -0.602273 0.965632 19 (E)--O -0.602273 0.965632 20 (T1)--O -0.578770 1.048130 21 (T1)--O -0.578770 1.048130 22 (T1)--O -0.578770 1.048130 23 (T2)--O -0.539273 1.381516 24 (T2)--O -0.539273 1.381516 25 (T2)--O -0.539273 1.381516 26 (T2)--V -0.110041 1.504137 27 (T2)--V -0.110041 1.504137 28 (T2)--V -0.110041 1.504137 29 (A1)--V -0.101556 0.892994 30 (A1)--V -0.050988 2.726443 31 (E)--V -0.041278 0.829341 32 (E)--V -0.041278 0.829341 33 (T2)--V -0.038257 0.862953 34 (T2)--V -0.038257 0.862953 35 (T2)--V -0.038257 0.862953 36 (T2)--V 0.006364 1.143642 37 (T2)--V 0.006364 1.143642 38 (T2)--V 0.006364 1.143642 39 (T1)--V 0.025564 1.012216 40 (T1)--V 0.025564 1.012216 41 (T1)--V 0.025564 1.012216 42 (T2)--V 0.197230 1.952050 43 (T2)--V 0.197230 1.952050 44 (T2)--V 0.197230 1.952050 45 (E)--V 0.247601 1.735087 46 (E)--V 0.247601 1.735087 47 (A1)--V 0.296737 1.650511 48 (T2)--V 0.435765 1.925109 49 (T2)--V 0.435765 1.925109 50 (T2)--V 0.435765 1.925109 51 (T2)--V 0.467352 1.878520 52 (T2)--V 0.467352 1.878520 53 (T2)--V 0.467352 1.878520 54 (A1)--V 0.474001 1.859531 55 (E)--V 0.569655 1.890953 56 (E)--V 0.569655 1.890953 57 (T1)--V 0.576899 1.779539 58 (T1)--V 0.576899 1.779539 59 (T1)--V 0.576899 1.779539 60 (T2)--V 0.685455 2.264967 61 (T2)--V 0.685455 2.264967 62 (T2)--V 0.685455 2.264967 63 (T1)--V 0.697363 2.477460 64 (T1)--V 0.697363 2.477460 65 (T1)--V 0.697363 2.477460 66 (A1)--V 0.711030 2.552019 67 (T2)--V 0.716193 2.657828 68 (T2)--V 0.716193 2.657828 69 (T2)--V 0.716193 2.657828 70 (E)--V 0.741094 2.422194 71 (E)--V 0.741094 2.422194 72 (T2)--V 0.816151 2.752709 73 (T2)--V 0.816151 2.752709 74 (T2)--V 0.816151 2.752709 75 (T2)--V 1.095712 2.254723 76 (T2)--V 1.095712 2.254723 77 (T2)--V 1.095712 2.254723 78 (T1)--V 1.228264 2.454567 79 (T1)--V 1.228264 2.454567 80 (T1)--V 1.228264 2.454567 81 (A1)--V 1.238377 2.314722 82 (E)--V 1.307266 2.554072 83 (E)--V 1.307266 2.554072 84 (T2)--V 1.505808 2.729383 85 (T2)--V 1.505808 2.729383 86 (T2)--V 1.505808 2.729383 87 (A1)--V 1.751120 3.728163 88 (T1)--V 1.852280 2.841520 89 (T1)--V 1.852280 2.841520 90 (T1)--V 1.852280 2.841520 91 (A2)--V 1.853261 2.835582 92 (E)--V 1.874247 3.113324 93 (E)--V 1.874247 3.113324 94 (T2)--V 1.879989 3.197034 95 (T2)--V 1.879989 3.197034 96 (T2)--V 1.879989 3.197034 97 (T1)--V 1.932658 3.277123 98 (T1)--V 1.932658 3.277123 99 (T1)--V 1.932658 3.277123 100 (T2)--V 1.965397 3.591747 101 (T2)--V 1.965397 3.591747 102 (T2)--V 1.965397 3.591747 103 (T1)--V 2.146851 3.208689 104 (T1)--V 2.146851 3.208689 105 (T1)--V 2.146851 3.208689 106 (T2)--V 2.191139 3.328017 107 (T2)--V 2.191139 3.328017 108 (T2)--V 2.191139 3.328017 109 (E)--V 2.194143 3.379292 110 (E)--V 2.194143 3.379292 111 (A1)--V 2.419524 3.507033 112 (T2)--V 2.474959 3.540293 113 (T2)--V 2.474959 3.540293 114 (T2)--V 2.474959 3.540293 115 (E)--V 2.611331 3.783920 116 (E)--V 2.611331 3.783920 117 (T1)--V 2.653637 3.780558 118 (T1)--V 2.653637 3.780558 119 (T1)--V 2.653637 3.780558 120 (T2)--V 2.673839 3.825339 121 (T2)--V 2.673839 3.825339 122 (T2)--V 2.673839 3.825339 123 (A1)--V 2.958235 5.191181 124 (T2)--V 3.006521 4.925725 125 (T2)--V 3.006521 4.925725 126 (T2)--V 3.006521 4.925725 127 (T2)--V 3.224540 5.073189 128 (T2)--V 3.224540 5.073189 129 (T2)--V 3.224540 5.073189 130 (E)--V 3.243288 5.076048 131 (E)--V 3.243288 5.076048 132 (T1)--V 3.251515 5.055175 133 (T1)--V 3.251515 5.055175 134 (T1)--V 3.251515 5.055175 135 (A1)--V 3.349727 10.516648 136 (A1)--V 4.262503 9.986706 137 (T2)--V 4.273440 10.005133 138 (T2)--V 4.273440 10.005133 139 (T2)--V 4.273440 10.005133 Total kinetic energy from orbitals= 4.978539186505D+02 Exact polarizability: 60.522 0.000 60.522 0.000 0.000 60.522 Approx polarizability: 83.295 0.000 83.295 0.000 0.000 83.295 ******************************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: PS817_PR4_FREQ_NBO Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.49161 2 P 1 S Cor( 2S) 1.99865 -7.46652 3 P 1 S Val( 3S) 1.03686 -0.56883 4 P 1 S Ryd( 4S) 0.00204 0.50115 5 P 1 S Ryd( 5S) 0.00000 3.25256 6 P 1 px Cor( 2p) 1.99983 -4.96018 7 P 1 px Val( 3p) 0.75042 -0.24743 8 P 1 px Ryd( 4p) 0.00056 0.22891 9 P 1 py Cor( 2p) 1.99983 -4.96018 10 P 1 py Val( 3p) 0.75042 -0.24743 11 P 1 py Ryd( 4p) 0.00056 0.22891 12 P 1 pz Cor( 2p) 1.99983 -4.96018 13 P 1 pz Val( 3p) 0.75042 -0.24743 14 P 1 pz Ryd( 4p) 0.00056 0.22891 15 P 1 dxy Ryd( 3d) 0.01133 0.87835 16 P 1 dxz Ryd( 3d) 0.01133 0.87835 17 P 1 dyz Ryd( 3d) 0.01133 0.87835 18 P 1 dx2y2 Ryd( 3d) 0.00448 0.65131 19 P 1 dz2 Ryd( 3d) 0.00448 0.65131 20 C 2 S Cor( 1S) 1.99942 -10.25527 21 C 2 S Val( 2S) 1.20599 -0.52902 22 C 2 S Ryd( 3S) 0.00142 1.00829 23 C 2 S Ryd( 4S) 0.00001 4.10824 24 C 2 px Val( 2p) 1.28200 -0.31706 25 C 2 px Ryd( 3p) 0.00146 0.48997 26 C 2 py Val( 2p) 1.28200 -0.31706 27 C 2 py Ryd( 3p) 0.00146 0.48997 28 C 2 pz Val( 2p) 1.28200 -0.31706 29 C 2 pz Ryd( 3p) 0.00146 0.48997 30 C 2 dxy Ryd( 3d) 0.00094 2.23935 31 C 2 dxz Ryd( 3d) 0.00094 2.23935 32 C 2 dyz Ryd( 3d) 0.00094 2.23935 33 C 2 dx2y2 Ryd( 3d) 0.00010 1.75462 34 C 2 dz2 Ryd( 3d) 0.00010 1.75462 35 H 3 S Val( 1S) 0.70113 -0.07626 36 H 3 S Ryd( 2S) 0.00056 0.49630 37 H 3 px Ryd( 2p) 0.00017 2.37131 38 H 3 py Ryd( 2p) 0.00017 2.37131 39 H 3 pz Ryd( 2p) 0.00014 2.35315 40 H 4 S Val( 1S) 0.70113 -0.07626 41 H 4 S Ryd( 2S) 0.00056 0.49630 42 H 4 px Ryd( 2p) 0.00014 2.35315 43 H 4 py Ryd( 2p) 0.00017 2.37131 44 H 4 pz Ryd( 2p) 0.00017 2.37131 45 H 5 S Val( 1S) 0.70113 -0.07626 46 H 5 S Ryd( 2S) 0.00056 0.49630 47 H 5 px Ryd( 2p) 0.00017 2.37131 48 H 5 py Ryd( 2p) 0.00014 2.35315 49 H 5 pz Ryd( 2p) 0.00017 2.37131 50 C 6 S Cor( 1S) 1.99942 -10.25527 51 C 6 S Val( 2S) 1.20599 -0.52902 52 C 6 S Ryd( 3S) 0.00142 1.00829 53 C 6 S Ryd( 4S) 0.00001 4.10824 54 C 6 px Val( 2p) 1.28200 -0.31706 55 C 6 px Ryd( 3p) 0.00146 0.48997 56 C 6 py Val( 2p) 1.28200 -0.31706 57 C 6 py Ryd( 3p) 0.00146 0.48997 58 C 6 pz Val( 2p) 1.28200 -0.31706 59 C 6 pz Ryd( 3p) 0.00146 0.48997 60 C 6 dxy Ryd( 3d) 0.00094 2.23935 61 C 6 dxz Ryd( 3d) 0.00094 2.23935 62 C 6 dyz Ryd( 3d) 0.00094 2.23935 63 C 6 dx2y2 Ryd( 3d) 0.00010 1.75462 64 C 6 dz2 Ryd( 3d) 0.00010 1.75462 65 H 7 S Val( 1S) 0.70113 -0.07626 66 H 7 S Ryd( 2S) 0.00056 0.49630 67 H 7 px Ryd( 2p) 0.00017 2.37131 68 H 7 py Ryd( 2p) 0.00014 2.35315 69 H 7 pz Ryd( 2p) 0.00017 2.37131 70 H 8 S Val( 1S) 0.70113 -0.07626 71 H 8 S Ryd( 2S) 0.00056 0.49630 72 H 8 px Ryd( 2p) 0.00017 2.37131 73 H 8 py Ryd( 2p) 0.00017 2.37131 74 H 8 pz Ryd( 2p) 0.00014 2.35315 75 H 9 S Val( 1S) 0.70113 -0.07626 76 H 9 S Ryd( 2S) 0.00056 0.49630 77 H 9 px Ryd( 2p) 0.00014 2.35315 78 H 9 py Ryd( 2p) 0.00017 2.37131 79 H 9 pz Ryd( 2p) 0.00017 2.37131 80 C 10 S Cor( 1S) 1.99942 -10.25527 81 C 10 S Val( 2S) 1.20599 -0.52902 82 C 10 S Ryd( 3S) 0.00142 1.00829 83 C 10 S Ryd( 4S) 0.00001 4.10824 84 C 10 px Val( 2p) 1.28200 -0.31706 85 C 10 px Ryd( 3p) 0.00146 0.48997 86 C 10 py Val( 2p) 1.28200 -0.31706 87 C 10 py Ryd( 3p) 0.00146 0.48997 88 C 10 pz Val( 2p) 1.28200 -0.31706 89 C 10 pz Ryd( 3p) 0.00146 0.48997 90 C 10 dxy Ryd( 3d) 0.00094 2.23935 91 C 10 dxz Ryd( 3d) 0.00094 2.23935 92 C 10 dyz Ryd( 3d) 0.00094 2.23935 93 C 10 dx2y2 Ryd( 3d) 0.00010 1.75462 94 C 10 dz2 Ryd( 3d) 0.00010 1.75462 95 H 11 S Val( 1S) 0.70113 -0.07626 96 H 11 S Ryd( 2S) 0.00056 0.49630 97 H 11 px Ryd( 2p) 0.00014 2.35315 98 H 11 py Ryd( 2p) 0.00017 2.37131 99 H 11 pz Ryd( 2p) 0.00017 2.37131 100 H 12 S Val( 1S) 0.70113 -0.07626 101 H 12 S Ryd( 2S) 0.00056 0.49630 102 H 12 px Ryd( 2p) 0.00017 2.37131 103 H 12 py Ryd( 2p) 0.00014 2.35315 104 H 12 pz Ryd( 2p) 0.00017 2.37131 105 H 13 S Val( 1S) 0.70113 -0.07626 106 H 13 S Ryd( 2S) 0.00056 0.49630 107 H 13 px Ryd( 2p) 0.00017 2.37131 108 H 13 py Ryd( 2p) 0.00017 2.37131 109 H 13 pz Ryd( 2p) 0.00014 2.35315 110 C 14 S Cor( 1S) 1.99942 -10.25527 111 C 14 S Val( 2S) 1.20599 -0.52902 112 C 14 S Ryd( 3S) 0.00142 1.00829 113 C 14 S Ryd( 4S) 0.00001 4.10824 114 C 14 px Val( 2p) 1.28200 -0.31706 115 C 14 px Ryd( 3p) 0.00146 0.48997 116 C 14 py Val( 2p) 1.28200 -0.31706 117 C 14 py Ryd( 3p) 0.00146 0.48997 118 C 14 pz Val( 2p) 1.28200 -0.31706 119 C 14 pz Ryd( 3p) 0.00146 0.48997 120 C 14 dxy Ryd( 3d) 0.00094 2.23935 121 C 14 dxz Ryd( 3d) 0.00094 2.23935 122 C 14 dyz Ryd( 3d) 0.00094 2.23935 123 C 14 dx2y2 Ryd( 3d) 0.00010 1.75462 124 C 14 dz2 Ryd( 3d) 0.00010 1.75462 125 H 15 S Val( 1S) 0.70113 -0.07626 126 H 15 S Ryd( 2S) 0.00056 0.49630 127 H 15 px Ryd( 2p) 0.00017 2.37131 128 H 15 py Ryd( 2p) 0.00014 2.35315 129 H 15 pz Ryd( 2p) 0.00017 2.37131 130 H 16 S Val( 1S) 0.70113 -0.07626 131 H 16 S Ryd( 2S) 0.00056 0.49630 132 H 16 px Ryd( 2p) 0.00017 2.37131 133 H 16 py Ryd( 2p) 0.00017 2.37131 134 H 16 pz Ryd( 2p) 0.00014 2.35315 135 H 17 S Val( 1S) 0.70113 -0.07626 136 H 17 S Ryd( 2S) 0.00056 0.49630 137 H 17 px Ryd( 2p) 0.00014 2.35315 138 H 17 py Ryd( 2p) 0.00017 2.37131 139 H 17 pz Ryd( 2p) 0.00017 2.37131 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.66708 9.99814 3.28811 0.04667 13.33292 C 2 -1.06023 1.99942 5.05199 0.00883 7.06023 H 3 0.29782 0.00000 0.70113 0.00104 0.70218 H 4 0.29782 0.00000 0.70113 0.00104 0.70218 H 5 0.29782 0.00000 0.70113 0.00104 0.70218 C 6 -1.06023 1.99942 5.05199 0.00883 7.06023 H 7 0.29782 0.00000 0.70113 0.00104 0.70218 H 8 0.29782 0.00000 0.70113 0.00104 0.70218 H 9 0.29782 0.00000 0.70113 0.00104 0.70218 C 10 -1.06023 1.99942 5.05199 0.00883 7.06023 H 11 0.29782 0.00000 0.70113 0.00104 0.70218 H 12 0.29782 0.00000 0.70113 0.00104 0.70218 H 13 0.29782 0.00000 0.70113 0.00104 0.70218 C 14 -1.06023 1.99942 5.05199 0.00883 7.06023 H 15 0.29782 0.00000 0.70113 0.00104 0.70218 H 16 0.29782 0.00000 0.70113 0.00104 0.70218 H 17 0.29782 0.00000 0.70113 0.00104 0.70218 ======================================================================= * Total * 1.00000 17.99581 31.90968 0.09451 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90968 ( 99.7178% of 32) Natural Minimal Basis 49.90549 ( 99.8110% of 50) Natural Rydberg Basis 0.09451 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.04)3p( 2.25)3d( 0.04) C 2 [core]2S( 1.21)2p( 3.85) H 3 1S( 0.70) H 4 1S( 0.70) H 5 1S( 0.70) C 6 [core]2S( 1.21)2p( 3.85) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) C 10 [core]2S( 1.21)2p( 3.85) H 11 1S( 0.70) H 12 1S( 0.70) H 13 1S( 0.70) C 14 [core]2S( 1.21)2p( 3.85) H 15 1S( 0.70) H 16 1S( 0.70) H 17 1S( 0.70) 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 49.72318 0.27682 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72738 ( 99.148% of 32) ================== ============================ Total Lewis 49.72318 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22651 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27682 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98030) BD ( 1) P 1 - C 2 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 2 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 2. (1.98030) BD ( 1) P 1 - C 6 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 3. (1.98030) BD ( 1) P 1 - C 10 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 10 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 4. (1.98030) BD ( 1) P 1 - C 14 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 14 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 5. (1.98385) BD ( 1) C 2 - H 3 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 6. (1.98385) BD ( 1) C 2 - H 4 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 7. (1.98385) BD ( 1) C 2 - H 5 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 8. (1.98385) BD ( 1) C 6 - H 7 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 9. (1.98385) BD ( 1) C 6 - H 8 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 10. (1.98385) BD ( 1) C 6 - H 9 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 11. (1.98385) BD ( 1) C 10 - H 11 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 12. (1.98385) BD ( 1) C 10 - H 12 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 13. (1.98385) BD ( 1) C 10 - H 13 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (1.98385) BD ( 1) C 14 - H 15 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 15. (1.98385) BD ( 1) C 14 - H 16 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 16. (1.98385) BD ( 1) C 14 - H 17 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 17. (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 18. (1.99865) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99983) 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 20. (1.99983) 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 21. (1.99983) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99942) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99942) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99942) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00546) RY*( 1) P 1 s( 0.00%)p 1.00( 2.60%)d37.45( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1215 0.9869 0.0000 0.0000 0.0000 0.0000 27. (0.00546) RY*( 2) P 1 s( 0.00%)p 1.00( 2.60%)d37.45( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1215 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 28. (0.00546) RY*( 3) P 1 s( 0.00%)p 1.00( 2.60%)d37.45( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 29. (0.00448) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 30. (0.00448) RY*( 5) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 31. (0.00204) RY*( 6) P 1 s(100.00%) 0.0000 0.0000 0.0017 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 32. (0.00048) RY*( 7) P 1 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.1210 0.0000 0.0000 0.0000 0.0000 33. (0.00048) RY*( 8) P 1 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1210 0.0000 0.0000 34. (0.00048) RY*( 9) P 1 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.1210 0.0000 0.0000 0.0000 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00114) RY*( 1) C 2 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0961 0.0961 0.0961 0.0000 0.0000 37. (0.00094) RY*( 2) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1433 0.0021 38. (0.00094) RY*( 3) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 -0.1047 0.0021 -0.1433 39. (0.00016) RY*( 4) C 2 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 0.0164 -0.4342 0.0164 -0.4342 0.0164 -0.4342 0.2580 0.2580 0.2580 0.0000 0.0000 40. (0.00001) RY*( 5) C 2 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 41. (0.00001) RY*( 6) C 2 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 42. (0.00001) RY*( 7) C 2 s( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 43. (0.00001) RY*( 8) C 2 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 44. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 45. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 46. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0990 -0.0990 -0.1671 47. (0.00007) RY*( 2) H 3 s( 4.57%)p20.86( 95.43%) 48. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 50. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1671 -0.0990 -0.0990 51. (0.00007) RY*( 2) H 4 s( 4.57%)p20.86( 95.43%) 52. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 54. (0.00059) RY*( 1) H 5 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0990 -0.1671 -0.0990 55. (0.00007) RY*( 2) H 5 s( 4.57%)p20.86( 95.43%) 56. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 58. (0.00114) RY*( 1) C 6 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0961 -0.0961 -0.0961 0.0000 0.0000 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1433 -0.0021 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 0.1047 0.0021 -0.1433 61. (0.00016) RY*( 4) C 6 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 -0.0164 0.4342 -0.0164 0.4342 0.0164 -0.4342 0.2580 -0.2580 -0.2580 0.0000 0.0000 62. (0.00001) RY*( 5) C 6 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 63. (0.00001) RY*( 6) C 6 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 64. (0.00001) RY*( 7) C 6 s( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 65. (0.00001) RY*( 8) C 6 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 66. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 67. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 68. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0990 0.1671 -0.0990 69. (0.00007) RY*( 2) H 7 s( 4.57%)p20.86( 95.43%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0990 0.0990 -0.1671 73. (0.00007) RY*( 2) H 8 s( 4.57%)p20.86( 95.43%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00059) RY*( 1) H 9 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1671 0.0990 -0.0990 77. (0.00007) RY*( 2) H 9 s( 4.57%)p20.86( 95.43%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00114) RY*( 1) C 10 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0961 -0.0961 0.0961 0.0000 0.0000 81. (0.00094) RY*( 2) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1433 -0.0021 82. (0.00094) RY*( 3) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 0.1047 -0.0021 0.1433 83. (0.00016) RY*( 4) C 10 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 0.0164 -0.4342 -0.0164 0.4342 -0.0164 0.4342 -0.2580 -0.2580 0.2580 0.0000 0.0000 84. (0.00001) RY*( 5) C 10 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 85. (0.00001) RY*( 6) C 10 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 86. (0.00001) RY*( 7) C 10 s( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 87. (0.00001) RY*( 8) C 10 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 88. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 89. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 90. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1671 0.0990 0.0990 91. (0.00007) RY*( 2) H 11 s( 4.57%)p20.86( 95.43%) 92. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 94. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0990 0.1671 0.0990 95. (0.00007) RY*( 2) H 12 s( 4.57%)p20.86( 95.43%) 96. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 98. (0.00059) RY*( 1) H 13 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0990 0.0990 0.1671 99. (0.00007) RY*( 2) H 13 s( 4.57%)p20.86( 95.43%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 102. (0.00114) RY*( 1) C 14 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0961 0.0961 -0.0961 0.0000 0.0000 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1433 0.0021 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 -0.1047 -0.0021 0.1433 105. (0.00016) RY*( 4) C 14 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 -0.0164 0.4342 0.0164 -0.4342 -0.0164 0.4342 -0.2580 0.2580 -0.2580 0.0000 0.0000 106. (0.00001) RY*( 5) C 14 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 107. (0.00001) RY*( 6) C 14 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 108. (0.00001) RY*( 7) C 14 s( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 109. (0.00001) RY*( 8) C 14 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 110. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 111. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 112. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0990 -0.1671 0.0990 113. (0.00007) RY*( 2) H 15 s( 4.57%)p20.86( 95.43%) 114. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 116. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0990 -0.0990 0.1671 117. (0.00007) RY*( 2) H 16 s( 4.57%)p20.86( 95.43%) 118. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00059) RY*( 1) H 17 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1671 -0.0990 0.0990 121. (0.00007) RY*( 2) H 17 s( 4.57%)p20.86( 95.43%) 122. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 123. (0.00000) RY*( 4) H 17 s( 0.23%)p99.99( 99.77%) 124. (0.04345) BD*( 1) P 1 - C 2 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 ( 40.43%) -0.6358* C 2 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 125. (0.04345) BD*( 1) P 1 - C 6 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 ( 40.43%) -0.6358* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 126. (0.04345) BD*( 1) P 1 - C 10 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 ( 40.43%) -0.6358* C 10 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 127. (0.04345) BD*( 1) P 1 - C 14 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 ( 40.43%) -0.6358* C 14 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 128. (0.00439) BD*( 1) C 2 - H 3 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 129. (0.00439) BD*( 1) C 2 - H 4 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 130. (0.00439) BD*( 1) C 2 - H 5 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 131. (0.00439) BD*( 1) C 6 - H 7 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 132. (0.00439) BD*( 1) C 6 - H 8 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 133. (0.00439) BD*( 1) C 6 - H 9 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 134. (0.00439) BD*( 1) C 10 - H 11 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 135. (0.00439) BD*( 1) C 10 - H 12 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 136. (0.00439) BD*( 1) C 10 - H 13 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 137. (0.00439) BD*( 1) C 14 - H 15 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 138. (0.00439) BD*( 1) C 14 - H 16 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 139. (0.00439) BD*( 1) C 14 - H 17 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 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 ======================================================================================== 5. BD ( 1) C 2 - H 3 124.8 45.0 123.8 45.0 1.0 -- -- -- 6. BD ( 1) C 2 - H 4 54.5 134.5 54.0 133.4 1.0 -- -- -- 7. BD ( 1) C 2 - H 5 54.5 315.5 54.0 316.6 1.0 -- -- -- 8. BD ( 1) C 6 - H 7 54.5 135.5 54.0 136.6 1.0 -- -- -- 9. BD ( 1) C 6 - H 8 124.8 225.0 123.8 225.0 1.0 -- -- -- 10. BD ( 1) C 6 - H 9 54.5 314.5 54.0 313.4 1.0 -- -- -- 11. BD ( 1) C 10 - H 11 125.5 225.5 126.0 226.6 1.0 -- -- -- 12. BD ( 1) C 10 - H 12 125.5 44.5 126.0 43.4 1.0 -- -- -- 13. BD ( 1) C 10 - H 13 55.2 315.0 56.2 315.0 1.0 -- -- -- 14. BD ( 1) C 14 - H 15 125.5 224.5 126.0 223.4 1.0 -- -- -- 15. BD ( 1) C 14 - H 16 55.2 135.0 56.2 135.0 1.0 -- -- -- 16. BD ( 1) C 14 - H 17 125.5 45.5 126.0 46.6 1.0 -- -- -- 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 1. BD ( 1) P 1 - C 2 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /132. BD*( 1) C 6 - H 8 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /134. BD*( 1) C 10 - H 11 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /137. BD*( 1) C 14 - H 15 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /128. BD*( 1) C 2 - H 3 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /135. BD*( 1) C 10 - H 12 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /139. BD*( 1) C 14 - H 17 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /129. BD*( 1) C 2 - H 4 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /131. BD*( 1) C 6 - H 7 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /138. BD*( 1) C 14 - H 16 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /130. BD*( 1) C 2 - H 5 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /133. BD*( 1) C 6 - H 9 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /136. BD*( 1) C 10 - H 13 1.20 1.06 0.032 5. BD ( 1) C 2 - H 3 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 6. BD ( 1) C 2 - H 4 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 7. BD ( 1) C 2 - H 5 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 8. BD ( 1) C 6 - H 7 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 9. BD ( 1) C 6 - H 8 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 10. BD ( 1) C 6 - H 9 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 11. BD ( 1) C 10 - H 11 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 12. BD ( 1) C 10 - H 12 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 13. BD ( 1) C 10 - H 13 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 14. BD ( 1) C 14 - H 15 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 15. BD ( 1) C 14 - H 16 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 16. BD ( 1) C 14 - H 17 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 18. CR ( 2) P 1 /124. BD*( 1) P 1 - C 2 0.70 7.50 0.066 18. CR ( 2) P 1 /125. BD*( 1) P 1 - C 6 0.70 7.50 0.066 18. CR ( 2) P 1 /126. BD*( 1) P 1 - C 10 0.70 7.50 0.066 18. CR ( 2) P 1 /127. BD*( 1) P 1 - C 14 0.70 7.50 0.066 22. CR ( 1) C 2 / 46. RY*( 1) H 3 0.56 10.82 0.069 22. CR ( 1) C 2 / 50. RY*( 1) H 4 0.56 10.82 0.069 22. CR ( 1) C 2 / 54. RY*( 1) H 5 0.56 10.82 0.069 23. CR ( 1) C 6 / 68. RY*( 1) H 7 0.56 10.82 0.069 23. CR ( 1) C 6 / 72. RY*( 1) H 8 0.56 10.82 0.069 23. CR ( 1) C 6 / 76. RY*( 1) H 9 0.56 10.82 0.069 24. CR ( 1) C 10 / 90. RY*( 1) H 11 0.56 10.82 0.069 24. CR ( 1) C 10 / 94. RY*( 1) H 12 0.56 10.82 0.069 24. CR ( 1) C 10 / 98. RY*( 1) H 13 0.56 10.82 0.069 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.56 10.82 0.069 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.56 10.82 0.069 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.56 10.82 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) P 1 - C 2 1.98030 -0.78613 125(g),126(g),127(g),132(v) 134(v),137(v) 2. BD ( 1) P 1 - C 6 1.98030 -0.78613 124(g),126(g),127(g),128(v) 135(v),139(v) 3. BD ( 1) P 1 - C 10 1.98030 -0.78613 124(g),125(g),127(g),129(v) 131(v),138(v) 4. BD ( 1) P 1 - C 14 1.98030 -0.78613 124(g),125(g),126(g),130(v) 133(v),136(v) 5. BD ( 1) C 2 - H 3 1.98385 -0.69147 125(v) 6. BD ( 1) C 2 - H 4 1.98385 -0.69147 126(v) 7. BD ( 1) C 2 - H 5 1.98385 -0.69147 127(v) 8. BD ( 1) C 6 - H 7 1.98385 -0.69147 126(v) 9. BD ( 1) C 6 - H 8 1.98385 -0.69147 124(v) 10. BD ( 1) C 6 - H 9 1.98385 -0.69147 127(v) 11. BD ( 1) C 10 - H 11 1.98385 -0.69147 124(v) 12. BD ( 1) C 10 - H 12 1.98385 -0.69147 125(v) 13. BD ( 1) C 10 - H 13 1.98385 -0.69147 127(v) 14. BD ( 1) C 14 - H 15 1.98385 -0.69147 124(v) 15. BD ( 1) C 14 - H 16 1.98385 -0.69147 126(v) 16. BD ( 1) C 14 - H 17 1.98385 -0.69147 125(v) 17. CR ( 1) P 1 2.00000 -76.49160 18. CR ( 2) P 1 1.99865 -7.46627 124(g),125(g),126(g),127(g) 19. CR ( 3) P 1 1.99983 -4.96018 20. CR ( 4) P 1 1.99983 -4.96018 21. CR ( 5) P 1 1.99983 -4.96018 22. CR ( 1) C 2 1.99942 -10.25526 46(v),50(v),54(v) 23. CR ( 1) C 6 1.99942 -10.25526 68(v),72(v),76(v) 24. CR ( 1) C 10 1.99942 -10.25526 90(v),94(v),98(v) 25. CR ( 1) C 14 1.99942 -10.25526 112(v),116(v),120(v) 26. RY*( 1) P 1 0.00546 0.85504 27. RY*( 2) P 1 0.00546 0.85504 28. RY*( 3) P 1 0.00546 0.85504 29. RY*( 4) P 1 0.00448 0.65131 30. RY*( 5) P 1 0.00448 0.65131 31. RY*( 6) P 1 0.00204 0.50088 32. RY*( 7) P 1 0.00048 0.22989 33. RY*( 8) P 1 0.00048 0.22989 34. RY*( 9) P 1 0.00048 0.22989 35. RY*( 10) P 1 0.00000 3.25256 36. RY*( 1) C 2 0.00114 0.96570 37. RY*( 2) C 2 0.00094 0.65362 38. RY*( 3) C 2 0.00094 0.65362 39. RY*( 4) C 2 0.00016 0.83827 40. RY*( 5) C 2 0.00001 4.05533 41. RY*( 6) C 2 0.00001 2.03309 42. RY*( 7) C 2 0.00001 2.04855 43. RY*( 8) C 2 0.00001 2.05971 44. RY*( 9) C 2 0.00001 1.74782 45. RY*( 10) C 2 0.00001 1.74778 46. RY*( 1) H 3 0.00059 0.56865 47. RY*( 2) H 3 0.00007 2.06272 48. RY*( 3) H 3 0.00005 2.14038 49. RY*( 4) H 3 0.00000 2.81558 50. RY*( 1) H 4 0.00059 0.56865 51. RY*( 2) H 4 0.00007 2.06272 52. RY*( 3) H 4 0.00005 2.14038 53. RY*( 4) H 4 0.00000 2.81558 54. RY*( 1) H 5 0.00059 0.56865 55. RY*( 2) H 5 0.00007 2.06272 56. RY*( 3) H 5 0.00005 2.14038 57. RY*( 4) H 5 0.00000 2.81558 58. RY*( 1) C 6 0.00114 0.96570 59. RY*( 2) C 6 0.00094 0.65362 60. RY*( 3) C 6 0.00094 0.65362 61. RY*( 4) C 6 0.00016 0.83827 62. RY*( 5) C 6 0.00001 4.05533 63. RY*( 6) C 6 0.00001 2.03309 64. RY*( 7) C 6 0.00001 2.04855 65. RY*( 8) C 6 0.00001 2.05971 66. RY*( 9) C 6 0.00001 1.74782 67. RY*( 10) C 6 0.00001 1.74778 68. RY*( 1) H 7 0.00059 0.56865 69. RY*( 2) H 7 0.00007 2.06272 70. RY*( 3) H 7 0.00005 2.14038 71. RY*( 4) H 7 0.00000 2.81558 72. RY*( 1) H 8 0.00059 0.56865 73. RY*( 2) H 8 0.00007 2.06272 74. RY*( 3) H 8 0.00005 2.14038 75. RY*( 4) H 8 0.00000 2.81558 76. RY*( 1) H 9 0.00059 0.56865 77. RY*( 2) H 9 0.00007 2.06272 78. RY*( 3) H 9 0.00005 2.14038 79. RY*( 4) H 9 0.00000 2.81558 80. RY*( 1) C 10 0.00114 0.96570 81. RY*( 2) C 10 0.00094 0.65362 82. RY*( 3) C 10 0.00094 0.65362 83. RY*( 4) C 10 0.00016 0.83827 84. RY*( 5) C 10 0.00001 4.05533 85. RY*( 6) C 10 0.00001 2.03309 86. RY*( 7) C 10 0.00001 2.04855 87. RY*( 8) C 10 0.00001 2.05971 88. RY*( 9) C 10 0.00001 1.74782 89. RY*( 10) C 10 0.00001 1.74778 90. RY*( 1) H 11 0.00059 0.56865 91. RY*( 2) H 11 0.00007 2.06272 92. RY*( 3) H 11 0.00005 2.14038 93. RY*( 4) H 11 0.00000 2.81558 94. RY*( 1) H 12 0.00059 0.56865 95. RY*( 2) H 12 0.00007 2.06272 96. RY*( 3) H 12 0.00005 2.14038 97. RY*( 4) H 12 0.00000 2.81558 98. RY*( 1) H 13 0.00059 0.56865 99. RY*( 2) H 13 0.00007 2.06272 100. RY*( 3) H 13 0.00005 2.14038 101. RY*( 4) H 13 0.00000 2.81558 102. RY*( 1) C 14 0.00114 0.96570 103. RY*( 2) C 14 0.00094 0.65362 104. RY*( 3) C 14 0.00094 0.65362 105. RY*( 4) C 14 0.00016 0.83827 106. RY*( 5) C 14 0.00001 4.05533 107. RY*( 6) C 14 0.00001 2.03309 108. RY*( 7) C 14 0.00001 2.04855 109. RY*( 8) C 14 0.00001 2.05971 110. RY*( 9) C 14 0.00001 1.74782 111. RY*( 10) C 14 0.00001 1.74778 112. RY*( 1) H 15 0.00059 0.56865 113. RY*( 2) H 15 0.00007 2.06272 114. RY*( 3) H 15 0.00005 2.14038 115. RY*( 4) H 15 0.00000 2.81558 116. RY*( 1) H 16 0.00059 0.56865 117. RY*( 2) H 16 0.00007 2.06272 118. RY*( 3) H 16 0.00005 2.14038 119. RY*( 4) H 16 0.00000 2.81558 120. RY*( 1) H 17 0.00059 0.56865 121. RY*( 2) H 17 0.00007 2.06272 122. RY*( 3) H 17 0.00005 2.14038 123. RY*( 4) H 17 0.00000 2.81558 124. BD*( 1) P 1 - C 2 0.04345 0.03228 125. BD*( 1) P 1 - C 6 0.04345 0.03228 126. BD*( 1) P 1 - C 10 0.04345 0.03228 127. BD*( 1) P 1 - C 14 0.04345 0.03228 128. BD*( 1) C 2 - H 3 0.00439 0.27757 129. BD*( 1) C 2 - H 4 0.00439 0.27757 130. BD*( 1) C 2 - H 5 0.00439 0.27757 131. BD*( 1) C 6 - H 7 0.00439 0.27757 132. BD*( 1) C 6 - H 8 0.00439 0.27757 133. BD*( 1) C 6 - H 9 0.00439 0.27757 134. BD*( 1) C 10 - H 11 0.00439 0.27757 135. BD*( 1) C 10 - H 12 0.00439 0.27757 136. BD*( 1) C 10 - H 13 0.00439 0.27757 137. BD*( 1) C 14 - H 15 0.00439 0.27757 138. BD*( 1) C 14 - H 16 0.00439 0.27757 139. BD*( 1) C 14 - H 17 0.00439 0.27757 ------------------------------- Total Lewis 49.72318 ( 99.4464%) Valence non-Lewis 0.22651 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 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 --- -0.0031 -0.0026 0.0006 24.9812 24.9812 24.9812 Low frequencies --- 160.9839 195.5414 195.5414 Diagonal vibrational polarizability: 3.5291564 3.5291564 3.5291565 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 2 3 A2 T1 T1 Frequencies -- 160.9839 195.5413 195.5413 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0154 0.0231 0.0231 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 -0.02 3 1 -0.20 0.20 0.00 -0.30 0.30 0.00 0.00 0.00 -0.04 4 1 0.00 -0.20 0.20 -0.02 -0.28 0.28 0.02 0.02 -0.02 5 1 0.20 0.00 -0.20 0.28 0.02 -0.28 0.02 0.02 -0.02 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.02 7 1 -0.20 0.00 -0.20 0.28 0.02 0.28 0.02 0.02 0.02 8 1 0.20 -0.20 0.00 -0.30 0.30 0.00 0.00 0.01 0.04 9 1 0.00 0.20 0.20 -0.02 -0.28 -0.28 0.02 0.01 0.02 10 6 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 11 1 0.00 0.20 -0.20 0.02 -0.02 0.02 -0.02 0.28 -0.28 12 1 0.20 0.00 0.20 0.02 -0.02 0.02 0.28 -0.02 0.29 13 1 -0.20 -0.20 0.00 0.00 0.00 0.04 -0.30 -0.30 0.00 14 6 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.00 15 1 -0.20 0.00 0.20 0.02 -0.02 -0.02 0.28 -0.02 -0.28 16 1 0.20 0.20 0.00 0.00 0.00 -0.04 -0.30 -0.30 0.00 17 1 0.00 -0.20 -0.20 0.02 -0.02 -0.02 -0.02 0.28 0.28 4 5 6 T1 E E Frequencies -- 195.5413 223.0534 223.0534 Red. masses -- 1.0255 2.3415 2.3415 Frc consts -- 0.0231 0.0686 0.0686 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 -0.07 -0.07 0.14 -0.12 0.12 0.00 3 1 0.18 -0.18 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 4 1 -0.03 0.21 -0.21 -0.15 -0.15 0.15 -0.25 0.08 -0.09 5 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 -0.09 0.25 0.09 6 6 0.01 -0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 7 1 0.21 -0.03 0.21 0.15 0.15 0.15 0.09 -0.25 0.09 8 1 -0.19 0.19 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 9 1 0.03 -0.21 -0.21 0.15 0.15 0.15 0.25 -0.08 -0.09 10 6 0.01 0.01 0.00 -0.07 0.07 -0.14 -0.12 -0.12 0.00 11 1 0.03 0.21 -0.21 -0.15 0.15 -0.15 -0.25 -0.08 0.09 12 1 0.21 0.03 0.21 -0.15 0.15 -0.15 -0.09 -0.25 -0.09 13 1 -0.18 -0.18 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 14 6 -0.01 -0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 15 1 -0.22 -0.03 0.22 0.15 -0.15 -0.15 0.09 0.25 -0.09 16 1 0.19 0.19 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 17 1 -0.03 -0.22 -0.22 0.15 -0.15 -0.15 0.25 0.08 0.09 7 8 9 T2 T2 T2 Frequencies -- 271.0079 271.0079 271.0079 Red. masses -- 2.4774 2.4774 2.4774 Frc consts -- 0.1072 0.1072 0.1072 IR Inten -- 1.7726 1.7726 1.7726 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.01 0.13 0.09 0.09 -0.01 -0.09 0.09 0.00 2 6 0.10 0.10 -0.04 0.02 0.03 0.14 0.11 -0.11 0.00 3 1 0.01 0.01 -0.23 0.10 0.10 0.29 0.18 -0.18 0.00 4 1 0.19 0.19 -0.05 -0.06 -0.06 0.15 0.31 -0.04 0.14 5 1 0.19 0.19 -0.05 -0.06 -0.06 0.15 0.04 -0.31 -0.14 6 6 -0.10 -0.10 -0.06 0.04 0.04 -0.13 0.11 -0.11 0.00 7 1 -0.20 -0.20 -0.07 -0.03 -0.02 -0.14 0.04 -0.31 0.14 8 1 0.01 0.01 -0.27 0.10 0.10 -0.25 0.18 -0.18 0.00 9 1 -0.20 -0.20 -0.07 -0.03 -0.03 -0.14 0.31 -0.04 -0.14 10 6 -0.11 0.09 -0.05 -0.10 -0.11 0.00 -0.03 0.03 0.14 11 1 -0.22 0.19 -0.05 -0.30 -0.06 0.14 0.04 -0.04 0.14 12 1 -0.20 0.17 -0.07 -0.03 -0.33 -0.13 0.04 -0.04 0.14 13 1 -0.02 -0.01 -0.25 -0.18 -0.18 0.02 -0.10 0.10 0.27 14 6 0.09 -0.11 -0.05 -0.11 -0.10 0.00 -0.03 0.03 -0.14 15 1 0.19 -0.22 -0.05 -0.06 -0.30 0.14 0.04 -0.04 -0.14 16 1 -0.01 -0.02 -0.25 -0.18 -0.18 0.02 -0.10 0.10 -0.27 17 1 0.17 -0.20 -0.07 -0.33 -0.03 -0.13 0.04 -0.04 -0.14 10 11 12 A1 T2 T2 Frequencies -- 614.5066 756.3651 756.3651 Red. masses -- 3.9100 3.5889 3.5889 Frc consts -- 0.8699 1.2097 1.2097 IR Inten -- 0.0000 4.2701 4.2701 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.12 0.12 0.04 0.13 -0.13 0.00 2 6 0.15 0.15 0.15 -0.17 -0.17 -0.19 0.04 -0.03 0.00 3 1 0.14 0.14 0.14 -0.13 -0.12 -0.10 -0.06 0.07 0.01 4 1 0.14 0.14 0.14 -0.22 -0.23 -0.18 -0.18 -0.09 -0.16 5 1 0.14 0.14 0.14 -0.23 -0.21 -0.18 0.09 0.18 0.16 6 6 -0.15 -0.15 0.15 -0.11 -0.11 0.16 0.03 -0.04 0.00 7 1 -0.14 -0.14 0.14 -0.22 -0.20 0.14 0.09 0.18 -0.16 8 1 -0.14 -0.14 0.14 -0.02 -0.02 -0.03 -0.07 0.06 0.01 9 1 -0.14 -0.14 0.14 -0.21 -0.22 0.14 -0.18 -0.09 0.16 10 6 0.15 -0.15 -0.15 0.06 0.01 -0.02 -0.14 0.14 0.18 11 1 0.14 -0.14 -0.14 -0.17 0.09 0.13 -0.22 0.23 0.17 12 1 0.14 -0.14 -0.14 0.09 -0.18 -0.18 -0.23 0.22 0.17 13 1 0.14 -0.14 -0.14 -0.01 -0.12 -0.07 -0.08 0.08 0.04 14 6 -0.15 0.15 -0.15 0.00 0.07 -0.02 -0.14 0.14 -0.18 15 1 -0.14 0.14 -0.14 0.09 -0.17 0.13 -0.23 0.22 -0.16 16 1 -0.14 0.14 -0.14 -0.12 -0.01 -0.07 -0.07 0.07 -0.03 17 1 -0.14 0.14 -0.14 -0.18 0.09 -0.18 -0.22 0.23 -0.16 13 14 15 T2 T1 T1 Frequencies -- 756.3651 823.7847 823.7847 Red. masses -- 3.5889 1.1711 1.1711 Frc consts -- 1.2097 0.4682 0.4682 IR Inten -- 4.2701 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 -0.03 0.17 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.09 -0.09 -0.03 -0.02 0.04 -0.02 0.04 0.02 -0.06 3 1 -0.21 -0.20 -0.27 0.13 -0.01 0.09 0.19 0.23 0.33 4 1 0.02 0.05 -0.06 0.12 0.01 0.14 -0.21 -0.23 -0.04 5 1 0.05 0.03 -0.05 -0.13 -0.21 -0.14 -0.19 -0.12 0.04 6 6 0.16 0.15 -0.11 -0.02 0.04 0.02 0.04 0.02 0.06 7 1 0.06 0.08 -0.14 -0.13 -0.21 0.15 -0.19 -0.12 -0.04 8 1 0.24 0.24 -0.28 0.13 -0.01 -0.09 0.19 0.23 -0.33 9 1 0.07 0.06 -0.13 0.12 0.01 -0.15 -0.21 -0.23 0.04 10 6 0.11 -0.13 -0.07 0.02 -0.04 0.06 -0.04 -0.02 -0.02 11 1 0.06 -0.02 -0.13 -0.12 0.19 -0.04 0.21 -0.13 -0.14 12 1 -0.02 0.03 -0.05 -0.23 0.21 0.04 -0.01 0.12 0.14 13 1 0.24 -0.21 -0.27 0.23 -0.19 -0.33 0.01 0.13 0.09 14 6 -0.13 0.12 -0.08 0.02 -0.04 -0.06 -0.04 -0.02 0.02 15 1 -0.03 0.07 -0.14 -0.23 0.21 -0.04 -0.01 0.12 -0.15 16 1 -0.21 0.24 -0.28 0.23 -0.19 0.33 0.01 0.13 -0.09 17 1 0.02 -0.01 -0.06 -0.12 0.19 0.04 0.21 -0.13 0.15 16 17 18 T1 E E Frequencies -- 823.7847 973.4389 973.4389 Red. masses -- 1.1711 1.2987 1.2987 Frc consts -- 0.4682 0.7251 0.7251 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.04 0.00 0.06 -0.06 0.00 -0.03 -0.03 0.07 3 1 0.11 -0.11 0.00 -0.10 0.10 0.00 -0.19 -0.19 -0.26 4 1 0.24 0.11 0.21 -0.23 -0.12 -0.22 0.13 0.18 0.01 5 1 -0.11 -0.24 -0.21 0.12 0.23 0.22 0.18 0.13 0.01 6 6 0.04 -0.04 0.00 -0.06 0.06 0.00 0.03 0.03 0.07 7 1 0.11 0.24 -0.21 -0.12 -0.23 0.22 -0.18 -0.13 0.01 8 1 -0.11 0.10 0.00 0.10 -0.10 0.00 0.19 0.19 -0.26 9 1 -0.24 -0.11 0.21 0.23 0.12 -0.22 -0.13 -0.18 0.01 10 6 0.04 0.04 0.00 0.06 0.06 0.00 -0.03 0.03 -0.07 11 1 -0.24 0.11 0.21 -0.23 0.12 0.22 0.13 -0.18 -0.01 12 1 0.11 -0.24 -0.21 0.12 -0.23 -0.22 0.18 -0.13 -0.01 13 1 -0.10 -0.11 0.00 -0.10 -0.10 0.00 -0.19 0.19 0.26 14 6 -0.04 -0.04 0.00 -0.06 -0.06 0.00 0.03 -0.03 -0.07 15 1 -0.11 0.24 -0.21 -0.12 0.23 -0.22 -0.18 0.13 -0.01 16 1 0.11 0.10 0.00 0.10 0.10 0.00 0.19 -0.19 0.26 17 1 0.24 -0.10 0.21 0.23 -0.12 0.22 -0.13 0.18 -0.01 19 20 21 T2 T2 T2 Frequencies -- 1013.3477 1013.3477 1013.3477 Red. masses -- 1.5931 1.5931 1.5931 Frc consts -- 0.9638 0.9638 0.9638 IR Inten -- 77.7067 77.7067 77.7067 Atom AN X Y Z X Y Z X Y Z 1 15 -0.07 0.07 0.00 -0.03 -0.03 0.09 0.06 0.06 0.04 2 6 0.07 -0.07 0.00 0.04 0.03 -0.08 -0.03 -0.03 0.00 3 1 -0.15 0.13 -0.01 0.21 0.22 0.30 -0.07 -0.07 -0.09 4 1 -0.26 -0.11 -0.27 -0.17 -0.24 -0.01 -0.01 0.01 -0.03 5 1 0.14 0.27 0.27 -0.23 -0.15 0.02 0.01 -0.01 -0.03 6 6 0.07 -0.07 0.00 0.00 -0.01 -0.06 -0.04 -0.05 -0.06 7 1 0.12 0.26 -0.27 0.15 0.12 -0.03 0.19 0.12 0.02 8 1 -0.13 0.15 -0.01 -0.09 -0.08 0.12 -0.21 -0.21 0.29 9 1 -0.27 -0.13 0.27 0.10 0.14 -0.01 0.11 0.19 0.02 10 6 0.04 -0.04 0.04 0.01 0.05 -0.07 -0.07 -0.06 -0.03 11 1 -0.06 0.12 -0.03 0.02 -0.13 0.10 0.30 -0.20 -0.25 12 1 -0.12 0.07 -0.02 0.24 -0.24 -0.12 -0.03 0.18 0.24 13 1 0.16 -0.16 -0.22 -0.20 0.09 0.20 0.06 0.20 0.10 14 6 0.04 -0.04 -0.03 0.05 0.01 -0.07 -0.06 -0.07 -0.03 15 1 -0.10 0.06 0.03 -0.14 0.02 0.11 -0.20 0.31 -0.25 16 1 0.15 -0.14 0.20 0.10 -0.22 0.22 0.20 0.06 0.10 17 1 -0.05 0.10 0.03 -0.25 0.25 -0.12 0.18 -0.02 0.24 22 23 24 T2 T2 T2 Frequencies -- 1361.8696 1361.8696 1361.8696 Red. masses -- 1.2055 1.2055 1.2055 Frc consts -- 1.3173 1.3173 1.3173 IR Inten -- 21.0415 21.0415 21.0415 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.06 0.06 0.05 0.04 0.04 0.04 3 1 -0.03 0.01 -0.02 -0.15 -0.15 -0.35 -0.10 -0.10 -0.23 4 1 -0.02 0.00 -0.02 -0.35 -0.16 -0.14 -0.23 -0.09 -0.11 5 1 -0.02 -0.02 0.00 -0.16 -0.35 -0.15 -0.09 -0.23 -0.11 6 6 0.01 0.00 0.00 0.05 0.05 -0.05 -0.04 -0.04 0.04 7 1 -0.02 -0.03 0.00 -0.15 -0.33 0.14 0.10 0.26 -0.12 8 1 -0.03 0.01 0.03 -0.14 -0.14 0.34 0.11 0.11 -0.25 9 1 -0.02 0.00 0.02 -0.33 -0.16 0.14 0.26 0.10 -0.12 10 6 0.06 -0.06 -0.05 0.00 0.01 0.00 -0.04 0.04 0.04 11 1 -0.35 0.16 0.14 0.03 -0.02 0.00 0.24 -0.09 -0.12 12 1 -0.16 0.35 0.14 0.01 -0.03 -0.02 0.09 -0.24 -0.11 13 1 -0.15 0.15 0.35 0.00 -0.03 -0.03 0.11 -0.10 -0.23 14 6 0.06 -0.05 0.05 0.00 0.01 0.00 0.04 -0.04 0.04 15 1 -0.16 0.34 -0.14 0.00 -0.01 0.02 -0.09 0.25 -0.12 16 1 -0.15 0.15 -0.34 -0.01 -0.02 0.01 -0.11 0.11 -0.25 17 1 -0.34 0.16 -0.14 0.02 -0.01 -0.01 -0.25 0.09 -0.12 25 26 27 A1 T1 T1 Frequencies -- 1389.0311 1454.2507 1454.2507 Red. masses -- 1.1845 1.0489 1.0489 Frc consts -- 1.3465 1.3070 1.3070 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.04 -0.04 0.02 0.01 -0.03 0.01 -0.02 0.01 3 1 0.11 0.11 0.24 -0.12 -0.03 -0.19 -0.16 0.19 0.05 4 1 0.24 0.11 0.11 0.12 -0.20 0.29 0.07 0.18 -0.12 5 1 0.11 0.24 0.11 -0.26 0.07 0.31 -0.07 -0.12 -0.02 6 6 0.04 0.04 -0.04 0.02 0.01 0.03 0.01 -0.02 -0.01 7 1 -0.11 -0.24 0.11 -0.26 0.07 -0.31 -0.07 -0.12 0.02 8 1 -0.11 -0.11 0.24 -0.12 -0.03 0.19 -0.16 0.20 -0.05 9 1 -0.24 -0.11 0.11 0.12 -0.20 -0.29 0.07 0.18 0.12 10 6 -0.04 0.04 0.04 -0.02 -0.01 -0.01 -0.01 0.02 -0.03 11 1 0.24 -0.11 -0.11 -0.12 0.07 0.02 -0.07 -0.26 0.31 12 1 0.11 -0.24 -0.11 0.18 -0.07 0.12 0.20 0.12 0.29 13 1 0.11 -0.11 -0.24 0.19 0.16 -0.05 0.03 -0.12 -0.19 14 6 0.04 -0.04 0.04 -0.02 -0.01 0.01 -0.01 0.02 0.03 15 1 -0.11 0.24 -0.11 0.18 -0.07 -0.12 0.20 0.12 -0.29 16 1 -0.11 0.11 -0.24 0.20 0.16 0.05 0.03 -0.12 0.19 17 1 -0.24 0.11 -0.11 -0.12 0.07 -0.02 -0.07 -0.26 -0.31 28 29 30 T1 E E Frequencies -- 1454.2507 1461.7182 1461.7182 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3070 1.3132 1.3132 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 -0.02 0.02 0.00 0.01 0.01 -0.02 3 1 -0.26 0.26 0.00 0.26 -0.25 0.00 -0.07 -0.07 -0.17 4 1 0.14 0.18 -0.07 -0.14 -0.18 0.07 0.08 -0.19 0.25 5 1 -0.18 -0.14 0.08 0.18 0.14 -0.07 -0.19 0.08 0.25 6 6 -0.02 0.02 0.00 0.02 -0.02 0.00 -0.01 -0.01 -0.02 7 1 0.18 0.14 0.07 -0.18 -0.14 -0.07 0.19 -0.08 0.25 8 1 0.26 -0.26 0.00 -0.26 0.25 0.00 0.07 0.07 -0.17 9 1 -0.14 -0.18 -0.07 0.14 0.18 0.07 -0.08 0.19 0.25 10 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.01 -0.01 0.02 11 1 -0.14 0.18 -0.07 -0.14 0.18 -0.07 0.08 0.19 -0.25 12 1 0.18 -0.14 0.08 0.18 -0.14 0.07 -0.19 -0.08 -0.25 13 1 0.26 0.26 0.00 0.26 0.25 0.00 -0.07 0.07 0.17 14 6 0.02 0.02 0.00 0.02 0.02 0.00 -0.01 0.01 0.02 15 1 -0.18 0.14 0.07 -0.18 0.14 0.07 0.19 0.08 -0.25 16 1 -0.26 -0.26 0.00 -0.26 -0.25 0.00 0.07 -0.07 0.17 17 1 0.14 -0.18 -0.08 0.14 -0.18 -0.07 -0.08 -0.19 -0.25 31 32 33 T2 T2 T2 Frequencies -- 1481.1969 1481.1969 1481.1969 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3457 1.3457 1.3457 IR Inten -- 25.5182 25.5182 25.5182 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 2 6 -0.02 0.02 0.00 0.01 0.01 -0.02 -0.01 -0.01 0.02 3 1 0.31 -0.31 0.00 -0.04 -0.05 -0.11 0.08 0.07 0.18 4 1 -0.18 -0.23 0.08 0.08 -0.13 0.19 -0.08 0.18 -0.24 5 1 0.23 0.18 -0.08 -0.13 0.08 0.19 0.19 -0.07 -0.24 6 6 -0.02 0.02 0.00 0.00 0.00 0.02 0.01 0.01 0.02 7 1 0.23 0.18 0.08 -0.11 0.07 -0.17 -0.19 0.08 -0.25 8 1 0.31 -0.31 0.00 -0.04 -0.04 0.10 -0.07 -0.08 0.19 9 1 -0.18 -0.22 -0.07 0.07 -0.12 -0.18 0.08 -0.19 -0.26 10 6 -0.01 0.00 -0.02 0.02 0.02 0.00 0.01 -0.01 0.02 11 1 -0.08 -0.12 0.19 0.18 -0.24 0.09 0.08 0.18 -0.24 12 1 0.13 0.07 0.19 -0.22 0.19 -0.07 -0.19 -0.07 -0.25 13 1 0.05 -0.04 -0.11 -0.30 -0.31 -0.01 -0.08 0.06 0.18 14 6 0.00 0.00 0.02 0.02 0.02 0.00 -0.01 0.01 0.02 15 1 0.12 0.07 -0.18 -0.23 0.18 0.09 0.18 0.08 -0.25 16 1 0.05 -0.04 0.11 -0.31 -0.31 -0.01 0.06 -0.09 0.18 17 1 -0.08 -0.12 -0.18 0.18 -0.22 -0.07 -0.07 -0.20 -0.25 34 35 36 T2 T2 T2 Frequencies -- 3063.4377 3063.4377 3063.4377 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7121 5.7121 5.7121 IR Inten -- 4.8811 4.8811 4.8811 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 -0.01 -0.01 3 1 0.00 0.00 0.00 -0.23 -0.23 0.24 0.17 0.17 -0.17 4 1 0.00 0.00 0.00 0.24 -0.23 -0.23 -0.17 0.16 0.16 5 1 0.00 0.00 0.00 -0.23 0.24 -0.23 0.16 -0.17 0.16 6 6 0.00 0.00 0.00 0.02 0.02 -0.02 0.01 0.01 -0.01 7 1 0.00 0.00 0.00 -0.24 0.24 0.24 -0.16 0.17 0.16 8 1 0.00 0.00 0.00 -0.23 -0.23 -0.24 -0.17 -0.17 -0.17 9 1 0.00 0.00 0.00 0.24 -0.24 0.24 0.17 -0.16 0.16 10 6 -0.02 0.02 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 11 1 -0.24 -0.23 -0.23 0.00 0.00 0.00 0.17 0.16 0.16 12 1 0.23 0.24 -0.23 0.00 0.00 0.00 -0.16 -0.17 0.16 13 1 0.23 -0.23 0.24 0.00 0.00 0.00 -0.17 0.17 -0.17 14 6 -0.02 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 15 1 0.24 0.24 0.24 0.00 0.00 0.00 0.16 0.17 0.16 16 1 0.23 -0.23 -0.24 0.00 0.00 0.00 0.17 -0.17 -0.17 17 1 -0.24 -0.24 0.24 0.00 0.00 0.00 -0.17 -0.16 0.16 37 38 39 A1 E E Frequencies -- 3065.5580 3156.8062 3156.8062 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7212 6.4927 6.4927 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 -0.03 0.03 0.00 0.02 0.02 -0.04 3 1 -0.17 -0.17 0.17 -0.01 0.01 0.00 -0.24 -0.24 0.23 4 1 0.17 -0.17 -0.17 0.20 -0.20 -0.21 -0.12 0.12 0.11 5 1 -0.17 0.17 -0.17 0.20 -0.20 0.21 0.12 -0.12 0.11 6 6 -0.01 -0.01 0.01 0.03 -0.03 0.00 -0.02 -0.02 -0.04 7 1 0.17 -0.17 -0.17 -0.20 0.20 0.21 -0.12 0.12 0.11 8 1 0.17 0.17 0.17 0.01 -0.01 0.00 0.24 0.24 0.23 9 1 -0.17 0.17 -0.17 -0.20 0.20 -0.21 0.12 -0.12 0.11 10 6 0.01 -0.01 -0.01 -0.03 -0.03 0.00 0.02 -0.02 0.04 11 1 0.17 0.17 0.17 0.20 0.20 0.21 -0.12 -0.12 -0.11 12 1 -0.17 -0.17 0.17 0.20 0.20 -0.21 0.12 0.12 -0.11 13 1 -0.17 0.17 -0.17 -0.01 -0.01 0.00 -0.24 0.24 -0.23 14 6 -0.01 0.01 -0.01 0.03 0.03 0.00 -0.02 0.02 0.04 15 1 0.17 0.17 0.17 -0.20 -0.20 -0.21 -0.12 -0.12 -0.11 16 1 0.17 -0.17 -0.17 0.01 0.01 0.00 0.24 -0.24 -0.23 17 1 -0.17 -0.17 0.17 -0.20 -0.20 0.21 0.12 0.12 -0.11 40 41 42 T1 T1 T1 Frequencies -- 3157.3023 3157.3023 3157.3023 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4827 6.4827 6.4827 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 0.02 0.02 -0.05 0.03 -0.03 0.00 3 1 0.00 -0.01 0.01 -0.29 -0.29 0.28 0.00 -0.01 0.00 4 1 -0.14 0.14 0.15 -0.14 0.15 0.13 -0.20 0.20 0.21 5 1 -0.14 0.14 -0.14 0.15 -0.14 0.14 -0.20 0.20 -0.21 6 6 0.02 -0.02 0.00 0.02 0.02 0.05 -0.03 0.03 0.00 7 1 -0.14 0.14 0.15 0.15 -0.14 -0.14 0.20 -0.20 -0.21 8 1 0.00 -0.01 -0.01 -0.29 -0.29 -0.28 -0.01 0.00 0.00 9 1 -0.14 0.15 -0.15 -0.14 0.15 -0.14 0.20 -0.20 0.21 10 6 -0.02 0.02 -0.05 -0.02 -0.02 0.00 -0.03 -0.03 0.00 11 1 0.14 0.15 0.14 0.14 0.14 0.14 0.20 0.20 0.21 12 1 -0.15 -0.14 0.14 0.14 0.14 -0.15 0.20 0.20 -0.21 13 1 0.29 -0.29 0.28 -0.01 0.00 -0.01 0.00 -0.01 0.00 14 6 -0.02 0.02 0.05 -0.02 -0.02 0.00 0.03 0.03 0.00 15 1 -0.15 -0.14 -0.13 0.15 0.14 0.15 -0.20 -0.20 -0.21 16 1 0.29 -0.29 -0.28 -0.01 0.00 0.01 0.01 0.00 0.00 17 1 0.14 0.15 -0.14 0.14 0.14 -0.14 -0.20 -0.20 0.21 43 44 45 T2 T2 T2 Frequencies -- 3159.2748 3159.2748 3159.2748 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4957 6.4957 6.4957 IR Inten -- 3.7207 3.7207 3.7207 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.04 0.00 0.01 0.01 -0.03 -0.02 -0.02 0.04 3 1 0.01 0.00 -0.01 -0.17 -0.17 0.17 0.23 0.23 -0.23 4 1 -0.24 0.24 0.25 -0.08 0.09 0.08 0.12 -0.13 -0.12 5 1 -0.25 0.25 -0.26 0.08 -0.08 0.07 -0.12 0.11 -0.11 6 6 0.04 -0.04 0.00 0.01 0.01 0.03 0.02 0.02 0.04 7 1 -0.25 0.24 0.25 0.08 -0.07 -0.07 0.13 -0.12 -0.12 8 1 0.00 -0.01 0.00 -0.17 -0.17 -0.16 -0.24 -0.24 -0.23 9 1 -0.25 0.25 -0.26 -0.08 0.08 -0.08 -0.11 0.12 -0.11 10 6 0.01 -0.01 0.03 0.04 0.04 0.00 0.02 -0.02 0.04 11 1 -0.08 -0.08 -0.08 -0.24 -0.25 -0.25 -0.12 -0.13 -0.12 12 1 0.09 0.08 -0.08 -0.25 -0.25 0.25 0.12 0.11 -0.11 13 1 -0.18 0.18 -0.17 0.01 0.01 0.00 -0.23 0.23 -0.23 14 6 0.01 -0.01 -0.03 0.04 0.04 0.00 -0.02 0.02 0.04 15 1 0.08 0.08 0.08 -0.24 -0.24 -0.25 -0.13 -0.12 -0.12 16 1 -0.17 0.17 0.16 0.00 0.01 0.01 0.24 -0.24 -0.23 17 1 -0.07 -0.08 0.07 -0.25 -0.25 0.26 0.12 0.12 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.39917 545.39917 545.39917 X 0.63969 -0.64249 0.42191 Y 0.53634 0.76630 0.35374 Z -0.55058 0.00000 0.83478 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15881 0.15881 0.15881 Rotational constants (GHZ): 3.30903 3.30903 3.30903 Zero-point vibrational energy 401181.1 (Joules/Mol) 95.88459 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 231.62 281.34 281.34 281.34 320.92 (Kelvin) 320.92 389.92 389.92 389.92 884.14 1088.24 1088.24 1088.24 1185.24 1185.24 1185.24 1400.56 1400.56 1457.98 1457.98 1457.98 1959.42 1959.42 1959.42 1998.50 2092.34 2092.34 2092.34 2103.08 2103.08 2131.11 2131.11 2131.11 4407.60 4407.60 4407.60 4410.65 4541.93 4541.93 4542.65 4542.65 4542.65 4545.49 4545.49 4545.49 Zero-point correction= 0.152802 (Hartree/Particle) Thermal correction to Energy= 0.161295 Thermal correction to Enthalpy= 0.162240 Thermal correction to Gibbs Free Energy= 0.123667 Sum of electronic and zero-point Energies= -500.674229 Sum of electronic and thermal Energies= -500.665735 Sum of electronic and thermal Enthalpies= -500.664791 Sum of electronic and thermal Free Energies= -500.703363 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.214 30.246 81.182 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.437 24.285 20.094 Vibration 1 0.622 1.890 2.538 Vibration 2 0.636 1.846 2.175 Vibration 3 0.636 1.846 2.175 Vibration 4 0.636 1.846 2.175 Vibration 5 0.649 1.806 1.934 Vibration 6 0.649 1.806 1.934 Vibration 7 0.675 1.727 1.590 Vibration 8 0.675 1.727 1.590 Vibration 9 0.675 1.727 1.590 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.130949D-56 -56.882896 -130.977709 Total V=0 0.251718D+14 13.400914 30.856746 Vib (Bot) 0.319055D-68 -68.496135 -157.718179 Vib (Bot) 1 0.125543D+01 0.098793 0.227480 Vib (Bot) 2 0.102143D+01 0.009209 0.021204 Vib (Bot) 3 0.102143D+01 0.009209 0.021204 Vib (Bot) 4 0.102143D+01 0.009209 0.021204 Vib (Bot) 5 0.885658D+00 -0.052734 -0.121424 Vib (Bot) 6 0.885658D+00 -0.052734 -0.121424 Vib (Bot) 7 0.712754D+00 -0.147060 -0.338618 Vib (Bot) 8 0.712754D+00 -0.147060 -0.338618 Vib (Bot) 9 0.712754D+00 -0.147060 -0.338618 Vib (Bot) 10 0.239359D+00 -0.620950 -1.429790 Vib (V=0) 0.613304D+02 1.787676 4.116276 Vib (V=0) 1 0.185134D+01 0.267485 0.615908 Vib (V=0) 2 0.163724D+01 0.214113 0.493013 Vib (V=0) 3 0.163724D+01 0.214113 0.493013 Vib (V=0) 4 0.163724D+01 0.214113 0.493013 Vib (V=0) 5 0.151705D+01 0.181000 0.416768 Vib (V=0) 6 0.151705D+01 0.181000 0.416768 Vib (V=0) 7 0.137064D+01 0.136924 0.315280 Vib (V=0) 8 0.137064D+01 0.136924 0.315280 Vib (V=0) 9 0.137064D+01 0.136924 0.315280 Vib (V=0) 10 0.105434D+01 0.022981 0.052915 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120154D+05 4.079737 9.393941 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.000022402 3 1 0.000000000 -0.000022579 0.000008075 4 1 0.000019554 0.000011289 0.000008075 5 1 -0.000019554 0.000011289 0.000008075 6 6 0.000000000 0.000021121 0.000007467 7 1 0.000019554 -0.000003850 -0.000013336 8 1 0.000000000 -0.000015140 0.000018596 9 1 -0.000019554 -0.000003850 -0.000013336 10 6 -0.000018291 -0.000010560 0.000007467 11 1 0.000013112 0.000007570 0.000018596 12 1 0.000013112 -0.000015009 -0.000013336 13 1 -0.000006442 0.000018859 -0.000013336 14 6 0.000018291 -0.000010560 0.000007467 15 1 -0.000013112 0.000007570 0.000018596 16 1 0.000006442 0.000018859 -0.000013336 17 1 -0.000013112 -0.000015009 -0.000013336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022579 RMS 0.000013216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. ITU= 0 DSYEVD-2 returned Info= 91 IAlg= 4 N= 45 NDim= 51 NE2= 15760623 trying DSYEV. Eigenvalues --- 0.00099 0.00153 0.00153 0.00153 0.00423 Eigenvalues --- 0.00423 0.00724 0.00724 0.00724 0.03884 Eigenvalues --- 0.03884 0.03884 0.03921 0.05247 0.05247 Eigenvalues --- 0.05247 0.06198 0.06198 0.09891 0.09891 Eigenvalues --- 0.09891 0.10177 0.10177 0.10177 0.11146 Eigenvalues --- 0.11146 0.16004 0.16004 0.16004 0.20350 Eigenvalues --- 0.35785 0.35785 0.35785 0.56681 0.65017 Eigenvalues --- 0.65017 0.65017 0.72713 0.72713 0.72713 Eigenvalues --- 0.83528 0.83528 0.83528 0.86503 0.86503 Angle between quadratic step and forces= 38.52 degrees. ClnCor: largest displacement from symmetrization is 8.93D-12 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.70D-15 for atom 9. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 3.43248 -0.00002 0.00000 -0.00004 -0.00004 3.43244 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.94241 -0.00002 0.00000 -0.00013 -0.00013 1.94228 Z3 4.13651 0.00001 0.00000 0.00017 0.00017 4.13668 X4 -1.68217 0.00002 0.00000 0.00011 0.00011 -1.68206 Y4 -0.97120 0.00001 0.00000 0.00006 0.00006 -0.97114 Z4 4.13651 0.00001 0.00000 0.00017 0.00017 4.13668 X5 1.68217 -0.00002 0.00000 -0.00011 -0.00011 1.68206 Y5 -0.97120 0.00001 0.00000 0.00006 0.00006 -0.97114 Z5 4.13651 0.00001 0.00000 0.00017 0.00017 4.13668 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -3.23618 0.00002 0.00000 0.00004 0.00004 -3.23614 Z6 -1.14416 0.00001 0.00000 0.00001 0.00001 -1.14415 X7 -1.68217 0.00002 0.00000 0.00011 0.00011 -1.68206 Y7 -4.22368 0.00000 0.00000 -0.00014 -0.00014 -4.22382 Z7 -0.46318 -0.00001 0.00000 -0.00012 -0.00012 -0.46329 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -3.25247 -0.00002 0.00000 -0.00020 -0.00020 -3.25268 Z8 -3.21016 0.00002 0.00000 0.00006 0.00006 -3.21009 X9 1.68217 -0.00002 0.00000 -0.00011 -0.00011 1.68206 Y9 -4.22368 0.00000 0.00000 -0.00014 -0.00014 -4.22382 Z9 -0.46318 -0.00001 0.00000 -0.00012 -0.00012 -0.46329 X10 2.80261 -0.00002 0.00000 -0.00003 -0.00003 2.80258 Y10 1.61809 -0.00001 0.00000 -0.00002 -0.00002 1.61807 Z10 -1.14416 0.00001 0.00000 0.00001 0.00001 -1.14415 X11 2.81672 0.00001 0.00000 0.00018 0.00018 2.81690 Y11 1.62624 0.00001 0.00000 0.00010 0.00010 1.62634 Z11 -3.21016 0.00002 0.00000 0.00006 0.00006 -3.21009 X12 2.81672 0.00001 0.00000 0.00018 0.00018 2.81690 Y12 3.56864 -0.00002 0.00000 -0.00003 -0.00003 3.56862 Z12 -0.46318 -0.00001 0.00000 -0.00012 -0.00012 -0.46329 X13 4.49890 -0.00001 0.00000 0.00007 0.00007 4.49896 Y13 0.65503 0.00002 0.00000 0.00017 0.00017 0.65520 Z13 -0.46318 -0.00001 0.00000 -0.00012 -0.00012 -0.46329 X14 -2.80261 0.00002 0.00000 0.00003 0.00003 -2.80258 Y14 1.61809 -0.00001 0.00000 -0.00002 -0.00002 1.61807 Z14 -1.14416 0.00001 0.00000 0.00001 0.00001 -1.14415 X15 -2.81672 -0.00001 0.00000 -0.00018 -0.00018 -2.81690 Y15 1.62624 0.00001 0.00000 0.00010 0.00010 1.62634 Z15 -3.21016 0.00002 0.00000 0.00006 0.00006 -3.21009 X16 -4.49890 0.00001 0.00000 -0.00007 -0.00007 -4.49896 Y16 0.65503 0.00002 0.00000 0.00017 0.00017 0.65520 Z16 -0.46318 -0.00001 0.00000 -0.00012 -0.00012 -0.46329 X17 -2.81672 -0.00001 0.00000 -0.00018 -0.00018 -2.81690 Y17 3.56864 -0.00002 0.00000 -0.00003 -0.00003 3.56862 Z17 -0.46318 -0.00001 0.00000 -0.00012 -0.00012 -0.46329 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000203 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-2.738723D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-050|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| PS817|09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity integral=grid=ultrafine||PS817_PR4_FREQ_NBO||1,1|P,0.,0.000000 0014,0.0000000012|C,0.0000000028,0.0000000001,1.81639261|H,0.000000001 8,1.02787752,2.18894805|H,-0.8901680402,-0.5139387616,2.1889480503|H,0 .8901680486,-0.5139387588,2.1889480475|C,0.0000000017,-1.7125113729,-0 .6054642029|H,-0.8901680414,-2.2350729312,-0.2451032385|H,0.,-1.721134 1687,-1.698741569|H,0.8901680475,-2.2350729284,-0.2451032413|C,1.48307 83525,0.8562556914,-0.6054642035|H,1.4905459117,0.8605670905,-1.698741 5696|H,1.4905459124,1.8884446096,-0.2451032394|H,2.3807139591,0.346628 3308,-0.2451032419|C,-1.483078357,0.8562556868,-0.6054641989|H,-1.4905 459196,0.8605670859,-1.6987415649|H,-2.380713961,0.3466283234,-0.24510 32344|H,-1.4905459189,1.888444605,-0.2451032348||Version=EM64W-G09RevD 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 14:40:11 2019.