Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4804. 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 10-May-2018 ****************************************** %chk=H:\3rdyearlab\project\p(me)4+\SC_P(CH3)4+_631G_freq.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; -------------------- [p(ch3)4]+ 631G freq -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04859 1.04859 1.04859 H 0.42455 1.68335 1.68335 H 1.68335 0.42455 1.68335 H 1.68335 1.68335 0.42455 C -1.04859 -1.04859 1.04859 H -1.68335 -0.42455 1.68335 H -1.68335 -1.68335 0.42455 H -0.42455 -1.68335 1.68335 C 1.04859 -1.04859 -1.04859 H 0.42455 -1.68335 -1.68335 H 1.68335 -0.42455 -1.68335 H 1.68335 -1.68335 -0.42455 C -1.04859 1.04859 -1.04859 H -1.68335 1.68335 -0.42455 H -0.42455 1.68335 -1.68335 H -1.68335 0.42455 -1.68335 P 0. 0. 0. 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 6 0 1.048589 1.048589 1.048589 2 1 0 0.424551 1.683349 1.683349 3 1 0 1.683349 0.424551 1.683349 4 1 0 1.683349 1.683349 0.424551 5 6 0 -1.048589 -1.048589 1.048589 6 1 0 -1.683349 -0.424551 1.683349 7 1 0 -1.683349 -1.683349 0.424551 8 1 0 -0.424551 -1.683349 1.683349 9 6 0 1.048589 -1.048589 -1.048589 10 1 0 0.424551 -1.683349 -1.683349 11 1 0 1.683349 -0.424551 -1.683349 12 1 0 1.683349 -1.683349 -0.424551 13 6 0 -1.048589 1.048589 -1.048589 14 1 0 -1.683349 1.683349 -0.424551 15 1 0 -0.424551 1.683349 -1.683349 16 1 0 -1.683349 0.424551 -1.683349 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093281 0.000000 3 H 1.093281 1.780209 0.000000 4 H 1.093281 1.780209 1.780209 0.000000 5 C 2.965858 3.168051 3.168051 3.913616 0.000000 6 H 3.168051 2.981021 3.472122 4.166830 1.093281 7 H 3.913616 4.166830 4.166830 4.761230 1.093281 8 H 3.168051 3.472122 2.981021 4.166830 1.093281 9 C 2.965858 3.913616 3.168051 3.168051 2.965858 10 H 3.913616 4.761230 4.166830 4.166830 3.168051 11 H 3.168051 4.166830 3.472122 2.981021 3.913616 12 H 3.168051 4.166830 2.981021 3.472122 3.168051 13 C 2.965858 3.168051 3.913616 3.168051 2.965858 14 H 3.168051 2.981021 4.166830 3.472122 3.168051 15 H 3.168051 3.472122 4.166830 2.981021 3.913616 16 H 3.913616 4.166830 4.761230 4.166830 3.168051 17 P 1.816209 2.418175 2.418175 2.418175 1.816209 6 7 8 9 10 6 H 0.000000 7 H 1.780209 0.000000 8 H 1.780209 1.780209 0.000000 9 C 3.913616 3.168051 3.168051 0.000000 10 H 4.166830 2.981021 3.472122 1.093281 0.000000 11 H 4.761230 4.166830 4.166830 1.093281 1.780209 12 H 4.166830 3.472122 2.981021 1.093281 1.780209 13 C 3.168051 3.168051 3.913616 2.965858 3.168051 14 H 2.981021 3.472122 4.166830 3.913616 4.166830 15 H 4.166830 4.166830 4.761230 3.168051 3.472122 16 H 3.472122 2.981021 4.166830 3.168051 2.981021 17 P 2.418175 2.418175 2.418175 1.816209 2.418175 11 12 13 14 15 11 H 0.000000 12 H 1.780209 0.000000 13 C 3.168051 3.913616 0.000000 14 H 4.166830 4.761230 1.093281 0.000000 15 H 2.981021 4.166830 1.093281 1.780209 0.000000 16 H 3.472122 4.166830 1.093281 1.780209 1.780209 17 P 2.418175 2.418175 1.816209 2.418175 2.418175 16 17 16 H 0.000000 17 P 2.418175 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 6 0 1.048589 1.048589 1.048589 2 1 0 0.424551 1.683349 1.683349 3 1 0 1.683349 0.424551 1.683349 4 1 0 1.683349 1.683349 0.424551 5 6 0 -1.048589 -1.048589 1.048589 6 1 0 -1.683349 -0.424551 1.683349 7 1 0 -1.683349 -1.683349 0.424551 8 1 0 -0.424551 -1.683349 1.683349 9 6 0 1.048589 -1.048589 -1.048589 10 1 0 0.424551 -1.683349 -1.683349 11 1 0 1.683349 -0.424551 -1.683349 12 1 0 1.683349 -1.683349 -0.424551 13 6 0 -1.048589 1.048589 -1.048589 14 1 0 -1.683349 1.683349 -0.424551 15 1 0 -0.424551 1.683349 -1.683349 16 1 0 -1.683349 0.424551 -1.683349 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095690 3.3095690 3.3095690 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 262.6996468180 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) = -500.827030349 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 0.10550211D+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= 3.21D+00 5.38D-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= 4.72D-04 4.24D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.91D-06 4.81D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 9.93D-09 2.53D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 4.97D-11 1.79D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.38D-13 8.50D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.51 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 -- -77.34283 -10.37610 -10.37610 -10.37610 -10.37610 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99281 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73301 -0.63378 Alpha occ. eigenvalues -- -0.63378 -0.63378 -0.60228 -0.60228 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53930 -0.53930 -0.53930 Alpha virt. eigenvalues -- -0.11002 -0.11002 -0.11002 -0.10154 -0.05087 Alpha virt. eigenvalues -- -0.04130 -0.04130 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00639 0.00639 0.00639 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19723 0.19723 0.19723 0.24762 Alpha virt. eigenvalues -- 0.24762 0.29670 0.43580 0.43580 0.43580 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47408 0.56964 Alpha virt. eigenvalues -- 0.56964 0.57695 0.57695 0.57695 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71106 0.71630 0.71630 0.71630 0.74112 Alpha virt. eigenvalues -- 0.74112 0.81622 0.81622 0.81622 1.09575 Alpha virt. eigenvalues -- 1.09575 1.09575 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23836 1.30728 1.30728 1.50582 1.50582 Alpha virt. eigenvalues -- 1.50582 1.75122 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87439 1.87439 1.88010 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93275 1.93275 1.93275 1.96550 Alpha virt. eigenvalues -- 1.96550 1.96550 2.14682 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19113 2.19113 2.19113 2.19413 2.19413 Alpha virt. eigenvalues -- 2.41973 2.47515 2.47515 2.47515 2.61138 Alpha virt. eigenvalues -- 2.61138 2.65369 2.65369 2.65369 2.67392 Alpha virt. eigenvalues -- 2.67392 2.67392 2.95834 3.00659 3.00659 Alpha virt. eigenvalues -- 3.00659 3.22462 3.22462 3.22462 3.24339 Alpha virt. eigenvalues -- 3.24339 3.25160 3.25160 3.25160 3.34976 Alpha virt. eigenvalues -- 4.26251 4.27347 4.27347 4.27347 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34283 -10.37610 -10.37610 -10.37610 -10.37610 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 5 2PZ -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 6 3S 0.00069 -0.00777 -0.00777 -0.00777 -0.00964 7 3PX 0.00004 0.00047 0.00027 0.00027 0.00135 8 3PY 0.00004 0.00027 0.00047 0.00027 0.00135 9 3PZ 0.00004 0.00027 0.00027 0.00047 0.00135 10 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 13 4XY -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 14 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 15 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 17 2S -0.00033 0.00157 0.00082 0.00082 0.00047 18 3PX -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 19 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 20 3PZ 0.00003 0.00001 0.00009 0.00006 0.00008 21 3 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 22 2S -0.00033 0.00082 0.00157 0.00082 0.00047 23 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 24 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 25 3PZ 0.00003 0.00009 0.00001 0.00006 0.00008 26 4 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 27 2S -0.00033 0.00082 0.00082 0.00157 0.00047 28 3PX 0.00003 0.00006 0.00009 0.00001 0.00008 29 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 30 3PZ -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 31 5 C 1S 0.00000 -0.49646 -0.49646 0.49646 0.49650 32 2S 0.00007 -0.02504 -0.02504 0.02504 0.02531 33 2PX 0.00005 -0.00016 -0.00011 0.00011 0.00011 34 2PY 0.00005 -0.00011 -0.00016 0.00011 0.00011 35 2PZ -0.00005 0.00011 0.00011 -0.00016 -0.00011 36 3S 0.00069 0.00777 0.00777 -0.00777 -0.00964 37 3PX -0.00004 0.00047 0.00027 -0.00027 -0.00135 38 3PY -0.00004 0.00027 0.00047 -0.00027 -0.00135 39 3PZ 0.00004 -0.00027 -0.00027 0.00047 0.00135 40 4XX -0.00004 0.00447 0.00453 -0.00453 -0.00452 41 4YY -0.00004 0.00453 0.00447 -0.00453 -0.00452 42 4ZZ -0.00004 0.00453 0.00453 -0.00447 -0.00452 43 4XY -0.00008 0.00005 0.00005 -0.00008 -0.00012 44 4XZ 0.00008 -0.00005 -0.00008 0.00005 0.00012 45 4YZ 0.00008 -0.00008 -0.00005 0.00005 0.00012 46 6 H 1S -0.00007 0.00005 0.00009 -0.00005 0.00000 47 2S -0.00033 -0.00082 -0.00157 0.00082 0.00047 48 3PX -0.00003 0.00006 0.00001 -0.00009 -0.00008 49 3PY 0.00001 -0.00007 -0.00010 0.00007 0.00009 50 3PZ 0.00003 -0.00009 -0.00001 0.00006 0.00008 51 7 H 1S -0.00007 0.00005 0.00005 -0.00009 0.00000 52 2S -0.00033 -0.00082 -0.00082 0.00157 0.00047 53 3PX -0.00003 0.00006 0.00009 -0.00001 -0.00008 54 3PY -0.00003 0.00009 0.00006 -0.00001 -0.00008 55 3PZ -0.00001 0.00007 0.00007 -0.00010 -0.00009 56 8 H 1S -0.00007 0.00009 0.00005 -0.00005 0.00000 57 2S -0.00033 -0.00157 -0.00082 0.00082 0.00047 58 3PX 0.00001 -0.00010 -0.00007 0.00007 0.00009 59 3PY -0.00003 0.00001 0.00006 -0.00009 -0.00008 60 3PZ 0.00003 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0.04362 133 4PZ 0.00000 0.00000 0.04362 134 5XX 0.00000 0.00000 0.00000 0.00638 135 5YY 0.00000 0.00000 0.00000 -0.00058 0.00638 136 5ZZ 0.00000 0.00000 0.00000 -0.00058 -0.00058 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00638 137 5XY 0.00000 0.01565 138 5XZ 0.00000 0.00000 0.01565 139 5YZ 0.00000 0.00000 0.00000 0.01565 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68070 3 2PX 0.71159 4 2PY 0.71159 5 2PZ 0.71159 6 3S 0.69078 7 3PX 0.34140 8 3PY 0.34140 9 3PZ 0.34140 10 4XX -0.01113 11 4YY -0.01113 12 4ZZ -0.01113 13 4XY 0.00731 14 4XZ 0.00731 15 4YZ 0.00731 16 2 H 1S 0.51537 17 2S 0.27857 18 3PX 0.00399 19 3PY 0.00442 20 3PZ 0.00442 21 3 H 1S 0.51537 22 2S 0.27857 23 3PX 0.00442 24 3PY 0.00399 25 3PZ 0.00442 26 4 H 1S 0.51537 27 2S 0.27857 28 3PX 0.00442 29 3PY 0.00442 30 3PZ 0.00399 31 5 C 1S 1.99197 32 2S 0.68070 33 2PX 0.71159 34 2PY 0.71159 35 2PZ 0.71159 36 3S 0.69078 37 3PX 0.34140 38 3PY 0.34140 39 3PZ 0.34140 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51537 47 2S 0.27857 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51537 52 2S 0.27857 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51537 57 2S 0.27857 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68070 63 2PX 0.71159 64 2PY 0.71159 65 2PZ 0.71159 66 3S 0.69078 67 3PX 0.34140 68 3PY 0.34140 69 3PZ 0.34140 70 4XX -0.01113 71 4YY -0.01113 72 4ZZ -0.01113 73 4XY 0.00731 74 4XZ 0.00731 75 4YZ 0.00731 76 10 H 1S 0.51537 77 2S 0.27857 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51537 82 2S 0.27857 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51537 87 2S 0.27857 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68070 93 2PX 0.71159 94 2PY 0.71159 95 2PZ 0.71159 96 3S 0.69078 97 3PX 0.34140 98 3PY 0.34140 99 3PZ 0.34140 100 4XX -0.01113 101 4YY -0.01113 102 4ZZ -0.01113 103 4XY 0.00731 104 4XZ 0.00731 105 4YZ 0.00731 106 14 H 1S 0.51537 107 2S 0.27857 108 3PX 0.00442 109 3PY 0.00442 110 3PZ 0.00399 111 15 H 1S 0.51537 112 2S 0.27857 113 3PX 0.00399 114 3PY 0.00442 115 3PZ 0.00442 116 16 H 1S 0.51537 117 2S 0.27857 118 3PX 0.00442 119 3PY 0.00399 120 3PZ 0.00442 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21057 127 3PX 0.79627 128 3PY 0.79627 129 3PZ 0.79627 130 4S 0.14939 131 4PX 0.13212 132 4PY 0.13212 133 4PZ 0.13212 134 5XX 0.00065 135 5YY 0.00065 136 5ZZ 0.00065 137 5XY 0.05767 138 5XZ 0.05767 139 5YZ 0.05767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135721 0.377514 0.377514 0.377514 -0.032286 -0.001797 2 H 0.377514 0.484047 -0.016358 -0.016358 -0.001797 0.000785 3 H 0.377514 -0.016358 0.484047 -0.016358 -0.001797 -0.000137 4 H 0.377514 -0.016358 -0.016358 0.484047 0.001669 0.000006 5 C -0.032286 -0.001797 -0.001797 0.001669 5.135721 0.377514 6 H -0.001797 0.000785 -0.000137 0.000006 0.377514 0.484047 7 H 0.001669 0.000006 0.000006 -0.000029 0.377514 -0.016358 8 H -0.001797 -0.000137 0.000785 0.000006 0.377514 -0.016358 9 C -0.032286 0.001669 -0.001797 -0.001797 -0.032286 0.001669 10 H 0.001669 -0.000029 0.000006 0.000006 -0.001797 0.000006 11 H -0.001797 0.000006 -0.000137 0.000785 0.001669 -0.000029 12 H -0.001797 0.000006 0.000785 -0.000137 -0.001797 0.000006 13 C -0.032286 -0.001797 0.001669 -0.001797 -0.032286 -0.001797 14 H -0.001797 0.000785 0.000006 -0.000137 -0.001797 0.000785 15 H -0.001797 -0.000137 0.000006 0.000785 0.001669 0.000006 16 H 0.001669 0.000006 -0.000029 0.000006 -0.001797 -0.000137 17 P 0.345331 -0.021436 -0.021436 -0.021436 0.345331 -0.021436 7 8 9 10 11 12 1 C 0.001669 -0.001797 -0.032286 0.001669 -0.001797 -0.001797 2 H 0.000006 -0.000137 0.001669 -0.000029 0.000006 0.000006 3 H 0.000006 0.000785 -0.001797 0.000006 -0.000137 0.000785 4 H -0.000029 0.000006 -0.001797 0.000006 0.000785 -0.000137 5 C 0.377514 0.377514 -0.032286 -0.001797 0.001669 -0.001797 6 H -0.016358 -0.016358 0.001669 0.000006 -0.000029 0.000006 7 H 0.484047 -0.016358 -0.001797 0.000785 0.000006 -0.000137 8 H -0.016358 0.484047 -0.001797 -0.000137 0.000006 0.000785 9 C -0.001797 -0.001797 5.135721 0.377514 0.377514 0.377514 10 H 0.000785 -0.000137 0.377514 0.484047 -0.016358 -0.016358 11 H 0.000006 0.000006 0.377514 -0.016358 0.484047 -0.016358 12 H -0.000137 0.000785 0.377514 -0.016358 -0.016358 0.484047 13 C -0.001797 0.001669 -0.032286 -0.001797 -0.001797 0.001669 14 H -0.000137 0.000006 0.001669 0.000006 0.000006 -0.000029 15 H 0.000006 -0.000029 -0.001797 -0.000137 0.000785 0.000006 16 H 0.000785 0.000006 -0.001797 0.000785 -0.000137 0.000006 17 P -0.021436 -0.021436 0.345331 -0.021436 -0.021436 -0.021436 13 14 15 16 17 1 C -0.032286 -0.001797 -0.001797 0.001669 0.345331 2 H -0.001797 0.000785 -0.000137 0.000006 -0.021436 3 H 0.001669 0.000006 0.000006 -0.000029 -0.021436 4 H -0.001797 -0.000137 0.000785 0.000006 -0.021436 5 C -0.032286 -0.001797 0.001669 -0.001797 0.345331 6 H -0.001797 0.000785 0.000006 -0.000137 -0.021436 7 H -0.001797 -0.000137 0.000006 0.000785 -0.021436 8 H 0.001669 0.000006 -0.000029 0.000006 -0.021436 9 C -0.032286 0.001669 -0.001797 -0.001797 0.345331 10 H -0.001797 0.000006 -0.000137 0.000785 -0.021436 11 H -0.001797 0.000006 0.000785 -0.000137 -0.021436 12 H 0.001669 -0.000029 0.000006 0.000006 -0.021436 13 C 5.135721 0.377514 0.377514 0.377514 0.345331 14 H 0.377514 0.484047 -0.016358 -0.016358 -0.021436 15 H 0.377514 -0.016358 0.484047 -0.016358 -0.021436 16 H 0.377514 -0.016358 -0.016358 0.484047 -0.021436 17 P 0.345331 -0.021436 -0.021436 -0.021436 13.150764 Mulliken charges: 1 1 C -0.510964 2 H 0.193226 3 H 0.193226 4 H 0.193226 5 C -0.510964 6 H 0.193226 7 H 0.193226 8 H 0.193226 9 C -0.510964 10 H 0.193226 11 H 0.193226 12 H 0.193226 13 C -0.510964 14 H 0.193226 15 H 0.193226 16 H 0.193226 17 P 0.725140 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068715 5 C 0.068715 9 C 0.068715 13 C 0.068715 17 P 0.725140 APT charges: 1 1 C -0.269833 2 H 0.068837 3 H 0.068837 4 H 0.068837 5 C -0.269833 6 H 0.068837 7 H 0.068837 8 H 0.068837 9 C -0.269833 10 H 0.068837 11 H 0.068837 12 H 0.068837 13 C -0.269833 14 H 0.068837 15 H 0.068837 16 H 0.068837 17 P 1.253283 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063321 5 C -0.063321 9 C -0.063321 13 C -0.063321 17 P 1.253283 Electronic spatial extent (au): = 603.0268 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= -31.2641 YY= -31.2641 ZZ= -31.2641 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= 1.9837 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8163 YYYY= -246.8163 ZZZZ= -246.8163 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3867 XXZZ= -74.3867 YYZZ= -74.3867 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626996468180D+02 E-N=-1.693616905824D+03 KE= 4.978552588132D+02 Symmetry A KE= 2.853339585368D+02 Symmetry B1 KE= 7.084043342547D+01 Symmetry B2 KE= 7.084043342547D+01 Symmetry B3 KE= 7.084043342547D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342829 106.043705 2 (T2)--O -10.376102 15.881636 3 (T2)--O -10.376102 15.881636 4 (T2)--O -10.376102 15.881636 5 (A1)--O -10.376097 15.882443 6 (A1)--O -6.808255 15.682444 7 (T2)--O -4.969797 14.704858 8 (T2)--O -4.969797 14.704858 9 (T2)--O -4.969797 14.704858 10 (A1)--O -0.992808 1.499510 11 (T2)--O -0.890878 1.374235 12 (T2)--O -0.890878 1.374235 13 (T2)--O -0.890878 1.374235 14 (A1)--O -0.733007 1.627580 15 (T2)--O -0.633780 1.029800 16 (T2)--O -0.633780 1.029800 17 (T2)--O -0.633780 1.029800 18 (E)--O -0.602279 0.965649 19 (E)--O -0.602279 0.965649 20 (T1)--O -0.578764 1.048169 21 (T1)--O -0.578764 1.048169 22 (T1)--O -0.578764 1.048169 23 (T2)--O -0.539302 1.381519 24 (T2)--O -0.539302 1.381519 25 (T2)--O -0.539302 1.381519 26 (T2)--V -0.110016 1.503987 27 (T2)--V -0.110016 1.503987 28 (T2)--V -0.110016 1.503987 29 (A1)--V -0.101543 0.892932 30 (A1)--V -0.050867 2.726771 31 (E)--V -0.041298 0.829373 32 (E)--V -0.041298 0.829373 33 (T2)--V -0.038247 0.862956 34 (T2)--V -0.038247 0.862956 35 (T2)--V -0.038247 0.862956 36 (T2)--V 0.006394 1.143612 37 (T2)--V 0.006394 1.143612 38 (T2)--V 0.006394 1.143612 39 (T1)--V 0.025574 1.012236 40 (T1)--V 0.025574 1.012236 41 (T1)--V 0.025574 1.012236 42 (T2)--V 0.197230 1.952071 43 (T2)--V 0.197230 1.952071 44 (T2)--V 0.197230 1.952071 45 (E)--V 0.247623 1.735070 46 (E)--V 0.247623 1.735070 47 (A1)--V 0.296704 1.650380 48 (T2)--V 0.435799 1.925101 49 (T2)--V 0.435799 1.925101 50 (T2)--V 0.435799 1.925101 51 (T2)--V 0.467376 1.878537 52 (T2)--V 0.467376 1.878537 53 (T2)--V 0.467376 1.878537 54 (A1)--V 0.474080 1.859673 55 (E)--V 0.569635 1.890886 56 (E)--V 0.569635 1.890886 57 (T1)--V 0.576950 1.779532 58 (T1)--V 0.576950 1.779532 59 (T1)--V 0.576950 1.779532 60 (T2)--V 0.685472 2.264866 61 (T2)--V 0.685472 2.264866 62 (T2)--V 0.685472 2.264866 63 (T1)--V 0.697352 2.477500 64 (T1)--V 0.697352 2.477500 65 (T1)--V 0.697352 2.477500 66 (A1)--V 0.711064 2.552174 67 (T2)--V 0.716304 2.658120 68 (T2)--V 0.716304 2.658120 69 (T2)--V 0.716304 2.658120 70 (E)--V 0.741118 2.422300 71 (E)--V 0.741118 2.422300 72 (T2)--V 0.816216 2.753109 73 (T2)--V 0.816216 2.753109 74 (T2)--V 0.816216 2.753109 75 (T2)--V 1.095748 2.254750 76 (T2)--V 1.095748 2.254750 77 (T2)--V 1.095748 2.254750 78 (T1)--V 1.228251 2.454585 79 (T1)--V 1.228251 2.454585 80 (T1)--V 1.228251 2.454585 81 (A1)--V 1.238357 2.314715 82 (E)--V 1.307280 2.554111 83 (E)--V 1.307280 2.554111 84 (T2)--V 1.505818 2.729435 85 (T2)--V 1.505818 2.729435 86 (T2)--V 1.505818 2.729435 87 (A1)--V 1.751221 3.728214 88 (T1)--V 1.852319 2.841570 89 (T1)--V 1.852319 2.841570 90 (T1)--V 1.852319 2.841570 91 (A2)--V 1.853300 2.835634 92 (E)--V 1.874386 3.113447 93 (E)--V 1.874386 3.113447 94 (T2)--V 1.880096 3.197208 95 (T2)--V 1.880096 3.197208 96 (T2)--V 1.880096 3.197208 97 (T1)--V 1.932752 3.277316 98 (T1)--V 1.932752 3.277316 99 (T1)--V 1.932752 3.277316 100 (T2)--V 1.965498 3.591964 101 (T2)--V 1.965498 3.591964 102 (T2)--V 1.965498 3.591964 103 (T1)--V 2.146816 3.208603 104 (T1)--V 2.146816 3.208603 105 (T1)--V 2.146816 3.208603 106 (T2)--V 2.191134 3.328028 107 (T2)--V 2.191134 3.328028 108 (T2)--V 2.191134 3.328028 109 (E)--V 2.194127 3.379347 110 (E)--V 2.194127 3.379347 111 (A1)--V 2.419727 3.507309 112 (T2)--V 2.475153 3.540574 113 (T2)--V 2.475153 3.540574 114 (T2)--V 2.475153 3.540574 115 (E)--V 2.611378 3.783996 116 (E)--V 2.611378 3.783996 117 (T1)--V 2.653688 3.780632 118 (T1)--V 2.653688 3.780632 119 (T1)--V 2.653688 3.780632 120 (T2)--V 2.673924 3.825469 121 (T2)--V 2.673924 3.825469 122 (T2)--V 2.673924 3.825469 123 (A1)--V 2.958339 5.191017 124 (T2)--V 3.006586 4.925852 125 (T2)--V 3.006586 4.925852 126 (T2)--V 3.006586 4.925852 127 (T2)--V 3.224620 5.073344 128 (T2)--V 3.224620 5.073344 129 (T2)--V 3.224620 5.073344 130 (E)--V 3.243391 5.076238 131 (E)--V 3.243391 5.076238 132 (T1)--V 3.251597 5.055325 133 (T1)--V 3.251597 5.055325 134 (T1)--V 3.251597 5.055325 135 (A1)--V 3.349758 10.517132 136 (A1)--V 4.262506 9.986718 137 (T2)--V 4.273475 10.005293 138 (T2)--V 4.273475 10.005293 139 (T2)--V 4.273475 10.005293 Total kinetic energy from orbitals= 4.978552588133D+02 Exact polarizability: 60.513 0.000 60.513 0.000 0.000 60.513 Approx polarizability: 83.281 0.000 83.281 0.000 0.000 83.281 ******************************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: [p(ch3)4]+ 631G freq 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 C 1 S Cor( 1S) 1.99942 -10.25523 2 C 1 S Val( 2S) 1.20596 -0.52900 3 C 1 S Ryd( 3S) 0.00142 1.00834 4 C 1 S Ryd( 4S) 0.00001 4.10828 5 C 1 px Val( 2p) 1.28205 -0.31707 6 C 1 px Ryd( 3p) 0.00146 0.49000 7 C 1 py Val( 2p) 1.28205 -0.31707 8 C 1 py Ryd( 3p) 0.00146 0.49000 9 C 1 pz Val( 2p) 1.28205 -0.31707 10 C 1 pz Ryd( 3p) 0.00146 0.49000 11 C 1 dxy Ryd( 3d) 0.00094 2.23943 12 C 1 dxz Ryd( 3d) 0.00094 2.23943 13 C 1 dyz Ryd( 3d) 0.00094 2.23943 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75466 15 C 1 dz2 Ryd( 3d) 0.00010 1.75466 16 H 2 S Val( 1S) 0.70112 -0.07624 17 H 2 S Ryd( 2S) 0.00056 0.49629 18 H 2 px Ryd( 2p) 0.00014 2.35314 19 H 2 py Ryd( 2p) 0.00017 2.37140 20 H 2 pz Ryd( 2p) 0.00017 2.37140 21 H 3 S Val( 1S) 0.70112 -0.07624 22 H 3 S Ryd( 2S) 0.00056 0.49629 23 H 3 px Ryd( 2p) 0.00017 2.37140 24 H 3 py Ryd( 2p) 0.00014 2.35314 25 H 3 pz Ryd( 2p) 0.00017 2.37140 26 H 4 S Val( 1S) 0.70112 -0.07624 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00017 2.37140 29 H 4 py Ryd( 2p) 0.00017 2.37140 30 H 4 pz Ryd( 2p) 0.00014 2.35314 31 C 5 S Cor( 1S) 1.99942 -10.25523 32 C 5 S Val( 2S) 1.20596 -0.52900 33 C 5 S Ryd( 3S) 0.00142 1.00834 34 C 5 S Ryd( 4S) 0.00001 4.10828 35 C 5 px Val( 2p) 1.28205 -0.31707 36 C 5 px Ryd( 3p) 0.00146 0.49000 37 C 5 py Val( 2p) 1.28205 -0.31707 38 C 5 py Ryd( 3p) 0.00146 0.49000 39 C 5 pz Val( 2p) 1.28205 -0.31707 40 C 5 pz Ryd( 3p) 0.00146 0.49000 41 C 5 dxy Ryd( 3d) 0.00094 2.23943 42 C 5 dxz Ryd( 3d) 0.00094 2.23943 43 C 5 dyz Ryd( 3d) 0.00094 2.23943 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75466 45 C 5 dz2 Ryd( 3d) 0.00010 1.75466 46 H 6 S Val( 1S) 0.70112 -0.07624 47 H 6 S Ryd( 2S) 0.00056 0.49629 48 H 6 px Ryd( 2p) 0.00017 2.37140 49 H 6 py Ryd( 2p) 0.00014 2.35314 50 H 6 pz Ryd( 2p) 0.00017 2.37140 51 H 7 S Val( 1S) 0.70112 -0.07624 52 H 7 S Ryd( 2S) 0.00056 0.49629 53 H 7 px Ryd( 2p) 0.00017 2.37140 54 H 7 py Ryd( 2p) 0.00017 2.37140 55 H 7 pz Ryd( 2p) 0.00014 2.35314 56 H 8 S Val( 1S) 0.70112 -0.07624 57 H 8 S Ryd( 2S) 0.00056 0.49629 58 H 8 px Ryd( 2p) 0.00014 2.35314 59 H 8 py Ryd( 2p) 0.00017 2.37140 60 H 8 pz Ryd( 2p) 0.00017 2.37140 61 C 9 S Cor( 1S) 1.99942 -10.25523 62 C 9 S Val( 2S) 1.20596 -0.52900 63 C 9 S Ryd( 3S) 0.00142 1.00834 64 C 9 S Ryd( 4S) 0.00001 4.10828 65 C 9 px Val( 2p) 1.28205 -0.31707 66 C 9 px Ryd( 3p) 0.00146 0.49000 67 C 9 py Val( 2p) 1.28205 -0.31707 68 C 9 py Ryd( 3p) 0.00146 0.49000 69 C 9 pz Val( 2p) 1.28205 -0.31707 70 C 9 pz Ryd( 3p) 0.00146 0.49000 71 C 9 dxy Ryd( 3d) 0.00094 2.23943 72 C 9 dxz Ryd( 3d) 0.00094 2.23943 73 C 9 dyz Ryd( 3d) 0.00094 2.23943 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75466 75 C 9 dz2 Ryd( 3d) 0.00010 1.75466 76 H 10 S Val( 1S) 0.70112 -0.07624 77 H 10 S Ryd( 2S) 0.00056 0.49629 78 H 10 px Ryd( 2p) 0.00014 2.35314 79 H 10 py Ryd( 2p) 0.00017 2.37140 80 H 10 pz Ryd( 2p) 0.00017 2.37140 81 H 11 S Val( 1S) 0.70112 -0.07624 82 H 11 S Ryd( 2S) 0.00056 0.49629 83 H 11 px Ryd( 2p) 0.00017 2.37140 84 H 11 py Ryd( 2p) 0.00014 2.35314 85 H 11 pz Ryd( 2p) 0.00017 2.37140 86 H 12 S Val( 1S) 0.70112 -0.07624 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00017 2.37140 89 H 12 py Ryd( 2p) 0.00017 2.37140 90 H 12 pz Ryd( 2p) 0.00014 2.35314 91 C 13 S Cor( 1S) 1.99942 -10.25523 92 C 13 S Val( 2S) 1.20596 -0.52900 93 C 13 S Ryd( 3S) 0.00142 1.00834 94 C 13 S Ryd( 4S) 0.00001 4.10828 95 C 13 px Val( 2p) 1.28205 -0.31707 96 C 13 px Ryd( 3p) 0.00146 0.49000 97 C 13 py Val( 2p) 1.28205 -0.31707 98 C 13 py Ryd( 3p) 0.00146 0.49000 99 C 13 pz Val( 2p) 1.28205 -0.31707 100 C 13 pz Ryd( 3p) 0.00146 0.49000 101 C 13 dxy Ryd( 3d) 0.00094 2.23943 102 C 13 dxz Ryd( 3d) 0.00094 2.23943 103 C 13 dyz Ryd( 3d) 0.00094 2.23943 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75466 105 C 13 dz2 Ryd( 3d) 0.00010 1.75466 106 H 14 S Val( 1S) 0.70112 -0.07624 107 H 14 S Ryd( 2S) 0.00056 0.49629 108 H 14 px Ryd( 2p) 0.00017 2.37140 109 H 14 py Ryd( 2p) 0.00017 2.37140 110 H 14 pz Ryd( 2p) 0.00014 2.35314 111 H 15 S Val( 1S) 0.70112 -0.07624 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00014 2.35314 114 H 15 py Ryd( 2p) 0.00017 2.37140 115 H 15 pz Ryd( 2p) 0.00017 2.37140 116 H 16 S Val( 1S) 0.70112 -0.07624 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00017 2.37140 119 H 16 py Ryd( 2p) 0.00014 2.35314 120 H 16 pz Ryd( 2p) 0.00017 2.37140 121 P 17 S Cor( 1S) 2.00000 -76.49143 122 P 17 S Cor( 2S) 1.99865 -7.46663 123 P 17 S Val( 3S) 1.03664 -0.56871 124 P 17 S Ryd( 4S) 0.00204 0.50107 125 P 17 S Ryd( 5S) 0.00000 3.25268 126 P 17 px Cor( 2p) 1.99983 -4.96017 127 P 17 px Val( 3p) 0.75039 -0.24737 128 P 17 px Ryd( 4p) 0.00056 0.22889 129 P 17 py Cor( 2p) 1.99983 -4.96017 130 P 17 py Val( 3p) 0.75039 -0.24737 131 P 17 py Ryd( 4p) 0.00056 0.22889 132 P 17 pz Cor( 2p) 1.99983 -4.96017 133 P 17 pz Val( 3p) 0.75039 -0.24737 134 P 17 pz Ryd( 4p) 0.00056 0.22889 135 P 17 dxy Ryd( 3d) 0.01134 0.87844 136 P 17 dxz Ryd( 3d) 0.01134 0.87844 137 P 17 dyz Ryd( 3d) 0.01134 0.87844 138 P 17 dx2y2 Ryd( 3d) 0.00449 0.65137 139 P 17 dz2 Ryd( 3d) 0.00449 0.65137 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06035 1.99942 5.05211 0.00883 7.06035 H 2 0.29784 0.00000 0.70112 0.00104 0.70216 H 3 0.29784 0.00000 0.70112 0.00104 0.70216 H 4 0.29784 0.00000 0.70112 0.00104 0.70216 C 5 -1.06035 1.99942 5.05211 0.00883 7.06035 H 6 0.29784 0.00000 0.70112 0.00104 0.70216 H 7 0.29784 0.00000 0.70112 0.00104 0.70216 H 8 0.29784 0.00000 0.70112 0.00104 0.70216 C 9 -1.06035 1.99942 5.05211 0.00883 7.06035 H 10 0.29784 0.00000 0.70112 0.00104 0.70216 H 11 0.29784 0.00000 0.70112 0.00104 0.70216 H 12 0.29784 0.00000 0.70112 0.00104 0.70216 C 13 -1.06035 1.99942 5.05211 0.00883 7.06035 H 14 0.29784 0.00000 0.70112 0.00104 0.70216 H 15 0.29784 0.00000 0.70112 0.00104 0.70216 H 16 0.29784 0.00000 0.70112 0.00104 0.70216 P 17 1.66737 9.99813 3.28781 0.04669 13.33263 ======================================================================= * Total * 1.00000 17.99581 31.90967 0.09452 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90967 ( 99.7177% of 32) Natural Minimal Basis 49.90548 ( 99.8110% of 50) Natural Rydberg Basis 0.09452 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) 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 49.72314 0.27686 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 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72734 ( 99.148% of 32) ================== ============================ Total Lewis 49.72314 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22653 ( 0.453% of 50) Rydberg non-Lewis 0.05033 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27686 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98384) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4991 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 2. (1.98384) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 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 -0.4991 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 3. (1.98384) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 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 -0.4991 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 4. (1.98031) BD ( 1) C 1 - P 17 ( 59.58%) 0.7719* C 1 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 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 ( 40.42%) 0.6358* P 17 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 0.4971 -0.0007 0.0000 0.4971 -0.0007 0.0000 0.4971 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98384) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 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 0.4991 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98384) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 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 -0.4991 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98384) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4991 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98031) BD ( 1) C 5 - P 17 ( 59.58%) 0.7719* C 5 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 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 ( 40.42%) 0.6358* P 17 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 -0.4971 0.0007 0.0000 -0.4971 0.0007 0.0000 0.4971 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98384) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4991 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 10. (1.98384) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 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 0.4991 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 11. (1.98384) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 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 0.4991 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 12. (1.98031) BD ( 1) C 9 - P 17 ( 59.58%) 0.7719* C 9 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 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 ( 40.42%) 0.6358* P 17 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 0.4971 -0.0007 0.0000 -0.4971 0.0007 0.0000 -0.4971 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 13. (1.98384) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 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 0.4991 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 14. (1.98384) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4991 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 15. (1.98384) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 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 -0.4991 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 16. (1.98031) BD ( 1) C 13 - P 17 ( 59.58%) 0.7719* C 13 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 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 ( 40.42%) 0.6358* P 17 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 -0.4971 0.0007 0.0000 0.4971 -0.0007 0.0000 -0.4971 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 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 18. (1.99942) CR ( 1) C 5 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 19. (1.99942) CR ( 1) C 9 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 20. (1.99942) CR ( 1) C 13 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 21. (2.00000) CR ( 1) P 17 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 22. (1.99865) CR ( 2) P 17 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 23. (1.99983) CR ( 3) P 17 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 24. (1.99983) CR ( 4) P 17 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 25. (1.99983) CR ( 5) P 17 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 26. (0.00114) RY*( 1) C 1 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0962 0.0962 0.0962 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 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 0.1782 -0.1752 0.1432 0.0021 28. (0.00094) RY*( 3) C 1 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 -0.3808 0.0058 0.7818 0.2040 -0.0994 -0.1047 0.0021 -0.1432 29. (0.00016) RY*( 4) C 1 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 0.0164 -0.4342 0.0164 -0.4342 0.0164 -0.4342 0.2580 0.2580 0.2580 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.92%)d50.98( 98.08%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1671 -0.0989 -0.0989 37. (0.00007) RY*( 2) H 2 s( 4.57%)p20.88( 95.43%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.1671 -0.0989 41. (0.00007) RY*( 2) H 3 s( 4.57%)p20.88( 95.43%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.0989 -0.1671 45. (0.00007) RY*( 2) H 4 s( 4.57%)p20.88( 95.43%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0962 -0.0962 -0.0962 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 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 0.1782 -0.1752 -0.1432 -0.0021 50. (0.00094) RY*( 3) C 5 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 0.3808 0.0058 0.7818 0.2040 0.0994 0.1047 0.0021 -0.1432 51. (0.00016) RY*( 4) C 5 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 -0.0164 0.4342 -0.0164 0.4342 0.0164 -0.4342 0.2580 -0.2580 -0.2580 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.92%)d50.98( 98.08%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.1671 -0.0989 59. (0.00007) RY*( 2) H 6 s( 4.57%)p20.88( 95.43%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.0989 -0.1671 63. (0.00007) RY*( 2) H 7 s( 4.57%)p20.88( 95.43%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1671 0.0989 -0.0989 67. (0.00007) RY*( 2) H 8 s( 4.57%)p20.88( 95.43%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0962 -0.0962 0.0962 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 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 0.1782 0.1752 -0.1432 -0.0021 72. (0.00094) RY*( 3) C 9 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 -0.3808 0.0058 0.7818 0.2040 -0.0994 0.1047 -0.0021 0.1432 73. (0.00016) RY*( 4) C 9 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 0.0164 -0.4342 -0.0164 0.4342 -0.0164 0.4342 -0.2580 -0.2580 0.2580 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.92%)d50.98( 98.08%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1671 0.0989 0.0989 81. (0.00007) RY*( 2) H 10 s( 4.57%)p20.88( 95.43%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.1671 0.0989 85. (0.00007) RY*( 2) H 11 s( 4.57%)p20.88( 95.43%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.0989 0.1671 89. (0.00007) RY*( 2) H 12 s( 4.57%)p20.88( 95.43%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0962 0.0962 -0.0962 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 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 0.1782 0.1752 0.1432 0.0021 94. (0.00094) RY*( 3) C 13 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 0.3808 0.0058 0.7818 0.2040 0.0994 -0.1047 -0.0021 0.1432 95. (0.00016) RY*( 4) C 13 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 -0.0164 0.4342 0.0164 -0.4342 -0.0164 0.4342 -0.2580 0.2580 -0.2580 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.92%)d50.98( 98.08%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.0989 0.1671 103. (0.00007) RY*( 2) H 14 s( 4.57%)p20.88( 95.43%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1671 -0.0989 0.0989 107. (0.00007) RY*( 2) H 15 s( 4.57%)p20.88( 95.43%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.1671 0.0989 111. (0.00007) RY*( 2) H 16 s( 4.57%)p20.88( 95.43%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.60%)d37.46( 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 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.60%)d37.46( 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 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.60%)d37.46( 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 117. (0.00449) RY*( 4) P 17 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 118. (0.00449) RY*( 5) P 17 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 119. (0.00204) RY*( 6) P 17 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 120. (0.00048) RY*( 7) P 17 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 121. (0.00048) RY*( 8) P 17 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 122. (0.00048) RY*( 9) P 17 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 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4991 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 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 0.4991 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 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 0.4991 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 127. (0.04345) BD*( 1) C 1 - P 17 ( 40.42%) 0.6358* C 1 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5022 -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 ( 59.58%) -0.7719* P 17 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 -0.4971 0.0007 0.0000 -0.4971 0.0007 0.0000 -0.4971 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 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 -0.4991 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 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 0.4991 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4991 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.42%) 0.6358* C 5 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5022 -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 ( 59.58%) -0.7719* P 17 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 0.4971 -0.0007 0.0000 0.4971 -0.0007 0.0000 -0.4971 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4991 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 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 -0.4991 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 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 -0.4991 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 135. (0.04345) BD*( 1) C 9 - P 17 ( 40.42%) 0.6358* C 9 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5022 -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 ( 59.58%) -0.7719* P 17 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 -0.4971 0.0007 0.0000 0.4971 -0.0007 0.0000 0.4971 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 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 -0.4991 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4991 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 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 0.4991 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.42%) 0.6358* C 13 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5022 -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 ( 59.58%) -0.7719* P 17 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 0.4971 -0.0007 0.0000 -0.4971 0.0007 0.0000 0.4971 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 134.5 54.0 133.4 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 315.5 54.0 316.6 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 124.8 45.0 123.8 45.0 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 225.5 126.0 226.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 44.5 126.0 43.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 315.0 56.2 315.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 55.2 135.0 56.2 135.0 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 45.5 126.0 46.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 224.5 126.0 223.4 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) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98384 -0.69147 135(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69147 139(v) 3. BD ( 1) C 1 - H 4 1.98384 -0.69147 131(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78623 131(g),135(g),139(g),129(v) 132(v),138(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69147 135(v) 6. BD ( 1) C 5 - H 7 1.98384 -0.69147 127(v) 7. BD ( 1) C 5 - H 8 1.98384 -0.69147 139(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78623 127(g),135(g),139(g),126(v) 133(v),137(v) 9. BD ( 1) C 9 - H 10 1.98384 -0.69147 127(v) 10. BD ( 1) C 9 - H 11 1.98384 -0.69147 131(v) 11. BD ( 1) C 9 - H 12 1.98384 -0.69147 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78623 127(g),131(g),139(g),124(v) 128(v),136(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69147 135(v) 14. BD ( 1) C 13 - H 15 1.98384 -0.69147 131(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69147 127(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78623 127(g),131(g),135(g),125(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25522 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25522 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25522 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25522 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49142 22. CR ( 2) P 17 1.99865 -7.46638 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96017 24. CR ( 4) P 17 1.99983 -4.96017 25. CR ( 5) P 17 1.99983 -4.96017 26. RY*( 1) C 1 0.00114 0.96576 27. RY*( 2) C 1 0.00094 0.65359 28. RY*( 3) C 1 0.00094 0.65359 29. RY*( 4) C 1 0.00016 0.83835 30. RY*( 5) C 1 0.00001 4.05538 31. RY*( 6) C 1 0.00001 2.03314 32. RY*( 7) C 1 0.00001 2.04862 33. RY*( 8) C 1 0.00001 2.05981 34. RY*( 9) C 1 0.00001 1.74787 35. RY*( 10) C 1 0.00001 1.74783 36. RY*( 1) H 2 0.00059 0.56859 37. RY*( 2) H 2 0.00007 2.06279 38. RY*( 3) H 2 0.00005 2.14042 39. RY*( 4) H 2 0.00000 2.81569 40. RY*( 1) H 3 0.00059 0.56859 41. RY*( 2) H 3 0.00007 2.06279 42. RY*( 3) H 3 0.00005 2.14042 43. RY*( 4) H 3 0.00000 2.81569 44. RY*( 1) H 4 0.00059 0.56859 45. RY*( 2) H 4 0.00007 2.06279 46. RY*( 3) H 4 0.00005 2.14042 47. RY*( 4) H 4 0.00000 2.81569 48. RY*( 1) C 5 0.00114 0.96576 49. RY*( 2) C 5 0.00094 0.65359 50. RY*( 3) C 5 0.00094 0.65359 51. RY*( 4) C 5 0.00016 0.83835 52. RY*( 5) C 5 0.00001 4.05538 53. RY*( 6) C 5 0.00001 2.03314 54. RY*( 7) C 5 0.00001 2.04862 55. RY*( 8) C 5 0.00001 2.05981 56. RY*( 9) C 5 0.00001 1.74787 57. RY*( 10) C 5 0.00001 1.74783 58. RY*( 1) H 6 0.00059 0.56859 59. RY*( 2) H 6 0.00007 2.06279 60. RY*( 3) H 6 0.00005 2.14042 61. RY*( 4) H 6 0.00000 2.81569 62. RY*( 1) H 7 0.00059 0.56859 63. RY*( 2) H 7 0.00007 2.06279 64. RY*( 3) H 7 0.00005 2.14042 65. RY*( 4) H 7 0.00000 2.81569 66. RY*( 1) H 8 0.00059 0.56859 67. RY*( 2) H 8 0.00007 2.06279 68. RY*( 3) H 8 0.00005 2.14042 69. RY*( 4) H 8 0.00000 2.81569 70. RY*( 1) C 9 0.00114 0.96576 71. RY*( 2) C 9 0.00094 0.65359 72. RY*( 3) C 9 0.00094 0.65359 73. RY*( 4) C 9 0.00016 0.83835 74. RY*( 5) C 9 0.00001 4.05538 75. RY*( 6) C 9 0.00001 2.03314 76. RY*( 7) C 9 0.00001 2.04862 77. RY*( 8) C 9 0.00001 2.05981 78. RY*( 9) C 9 0.00001 1.74787 79. RY*( 10) C 9 0.00001 1.74783 80. RY*( 1) H 10 0.00059 0.56859 81. RY*( 2) H 10 0.00007 2.06279 82. RY*( 3) H 10 0.00005 2.14042 83. RY*( 4) H 10 0.00000 2.81569 84. RY*( 1) H 11 0.00059 0.56859 85. RY*( 2) H 11 0.00007 2.06279 86. RY*( 3) H 11 0.00005 2.14042 87. RY*( 4) H 11 0.00000 2.81569 88. RY*( 1) H 12 0.00059 0.56859 89. RY*( 2) H 12 0.00007 2.06279 90. RY*( 3) H 12 0.00005 2.14042 91. RY*( 4) H 12 0.00000 2.81569 92. RY*( 1) C 13 0.00114 0.96576 93. RY*( 2) C 13 0.00094 0.65359 94. RY*( 3) C 13 0.00094 0.65359 95. RY*( 4) C 13 0.00016 0.83835 96. RY*( 5) C 13 0.00001 4.05538 97. RY*( 6) C 13 0.00001 2.03314 98. RY*( 7) C 13 0.00001 2.04862 99. RY*( 8) C 13 0.00001 2.05981 100. RY*( 9) C 13 0.00001 1.74787 101. RY*( 10) C 13 0.00001 1.74783 102. RY*( 1) H 14 0.00059 0.56859 103. RY*( 2) H 14 0.00007 2.06279 104. RY*( 3) H 14 0.00005 2.14042 105. RY*( 4) H 14 0.00000 2.81569 106. RY*( 1) H 15 0.00059 0.56859 107. RY*( 2) H 15 0.00007 2.06279 108. RY*( 3) H 15 0.00005 2.14042 109. RY*( 4) H 15 0.00000 2.81569 110. RY*( 1) H 16 0.00059 0.56859 111. RY*( 2) H 16 0.00007 2.06279 112. RY*( 3) H 16 0.00005 2.14042 113. RY*( 4) H 16 0.00000 2.81569 114. RY*( 1) P 17 0.00546 0.85511 115. RY*( 2) P 17 0.00546 0.85511 116. RY*( 3) P 17 0.00546 0.85511 117. RY*( 4) P 17 0.00449 0.65137 118. RY*( 5) P 17 0.00449 0.65137 119. RY*( 6) P 17 0.00204 0.50080 120. RY*( 7) P 17 0.00048 0.22987 121. RY*( 8) P 17 0.00048 0.22987 122. RY*( 9) P 17 0.00048 0.22987 123. RY*( 10) P 17 0.00000 3.25268 124. BD*( 1) C 1 - H 2 0.00439 0.27761 125. BD*( 1) C 1 - H 3 0.00439 0.27761 126. BD*( 1) C 1 - H 4 0.00439 0.27761 127. BD*( 1) C 1 - P 17 0.04345 0.03242 128. BD*( 1) C 5 - H 6 0.00439 0.27761 129. BD*( 1) C 5 - H 7 0.00439 0.27761 130. BD*( 1) C 5 - H 8 0.00439 0.27761 131. BD*( 1) C 5 - P 17 0.04345 0.03242 132. BD*( 1) C 9 - H 10 0.00439 0.27761 133. BD*( 1) C 9 - H 11 0.00439 0.27761 134. BD*( 1) C 9 - H 12 0.00439 0.27761 135. BD*( 1) C 9 - P 17 0.04345 0.03242 136. BD*( 1) C 13 - H 14 0.00439 0.27761 137. BD*( 1) C 13 - H 15 0.00439 0.27761 138. BD*( 1) C 13 - H 16 0.00439 0.27761 139. BD*( 1) C 13 - P 17 0.04345 0.03242 ------------------------------- Total Lewis 49.72314 ( 99.4463%) Valence non-Lewis 0.22653 ( 0.4531%) Rydberg non-Lewis 0.05033 ( 0.1007%) ------------------------------- 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 --- -0.0045 -0.0041 -0.0028 24.0481 24.0481 24.0482 Low frequencies --- 159.9671 194.7486 194.7486 Diagonal vibrational polarizability: 3.5312481 3.5312481 3.5312481 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 -- 159.9671 194.7485 194.7485 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0152 0.0229 0.0229 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 0.01 2 1 0.00 -0.20 0.20 0.00 0.30 -0.30 -0.04 0.01 -0.01 3 1 0.20 0.00 -0.20 -0.28 0.02 0.28 -0.03 0.02 0.03 4 1 -0.20 0.20 0.00 0.28 -0.28 -0.02 -0.01 0.01 0.02 5 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 -0.01 -0.01 6 1 -0.20 0.00 -0.20 0.02 -0.02 0.01 0.28 -0.02 0.28 7 1 0.20 -0.20 0.00 0.02 -0.02 0.02 -0.28 0.28 -0.02 8 1 0.00 0.20 0.20 0.04 0.00 0.01 0.00 -0.30 -0.30 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 0.01 10 1 0.00 0.20 -0.20 0.00 0.30 -0.30 0.04 0.01 0.00 11 1 0.20 0.00 0.20 0.28 0.02 0.28 0.03 0.02 0.02 12 1 -0.20 -0.20 0.00 -0.28 -0.28 -0.02 0.01 0.01 0.02 13 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.01 14 1 0.20 0.20 0.00 -0.03 -0.03 0.02 0.28 0.28 -0.02 15 1 0.00 -0.20 -0.20 -0.04 0.01 0.01 0.00 -0.30 -0.30 16 1 -0.20 0.00 0.20 -0.01 -0.02 0.01 -0.28 -0.02 0.28 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 194.7485 222.9987 222.9987 Red. masses -- 1.0255 2.3410 2.3410 Frc consts -- 0.0229 0.0686 0.0686 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.14 -0.07 -0.07 0.00 -0.12 0.12 2 1 0.00 0.19 -0.19 0.29 0.00 0.00 0.00 -0.17 0.17 3 1 -0.21 -0.03 0.22 0.15 -0.15 -0.15 -0.09 -0.25 0.08 4 1 0.21 -0.22 0.03 0.15 -0.15 -0.15 0.09 -0.08 0.25 5 6 0.00 -0.01 -0.01 -0.14 0.07 -0.07 0.00 0.12 0.12 6 1 -0.21 -0.03 -0.21 -0.15 0.15 -0.15 0.09 0.25 0.08 7 1 0.21 -0.21 -0.03 -0.15 0.15 -0.15 -0.09 0.08 0.25 8 1 0.00 0.19 0.19 -0.29 0.00 0.00 0.00 0.17 0.17 9 6 0.00 0.01 -0.01 0.14 0.07 0.07 0.00 0.12 -0.12 10 1 0.00 -0.18 0.18 0.29 0.00 0.00 0.00 0.17 -0.17 11 1 -0.21 0.03 -0.21 0.15 0.15 0.15 -0.09 0.25 -0.08 12 1 0.21 0.21 -0.03 0.15 0.15 0.15 0.09 0.08 -0.25 13 6 0.00 0.01 0.01 -0.14 -0.07 0.07 0.00 -0.12 -0.12 14 1 0.21 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.08 -0.25 15 1 0.00 -0.18 -0.18 -0.29 0.00 0.00 0.00 -0.17 -0.17 16 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 0.09 -0.25 -0.08 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 270.9360 270.9360 270.9360 Red. masses -- 2.4767 2.4767 2.4767 Frc consts -- 0.1071 0.1071 0.1071 IR Inten -- 1.7707 1.7707 1.7707 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.10 0.14 0.03 0.03 0.00 -0.11 0.11 2 1 0.25 0.00 0.00 0.28 0.10 0.10 0.00 -0.18 0.18 3 1 0.06 -0.19 -0.20 0.14 -0.04 -0.05 -0.14 -0.31 0.04 4 1 0.06 -0.20 -0.19 0.14 -0.04 -0.05 0.14 -0.05 0.31 5 6 0.05 -0.10 0.10 0.00 -0.11 -0.10 0.14 0.03 -0.03 6 1 0.06 -0.19 0.20 -0.14 -0.32 -0.04 0.14 -0.04 0.04 7 1 0.06 -0.20 0.20 0.14 -0.05 -0.31 0.14 -0.04 0.04 8 1 0.25 0.00 0.01 0.00 -0.18 -0.18 0.27 0.10 -0.10 9 6 0.05 0.10 0.10 -0.14 0.04 0.03 0.00 -0.11 0.11 10 1 0.26 0.00 0.00 -0.27 0.10 0.10 0.00 -0.18 0.18 11 1 0.06 0.19 0.20 -0.14 -0.03 -0.04 0.14 -0.31 0.04 12 1 0.06 0.20 0.19 -0.14 -0.04 -0.04 -0.14 -0.05 0.31 13 6 0.05 0.10 -0.10 0.00 -0.10 -0.11 -0.14 0.03 -0.03 14 1 0.06 0.20 -0.19 -0.14 -0.04 -0.32 -0.14 -0.04 0.04 15 1 0.25 0.01 0.00 0.01 -0.18 -0.18 -0.27 0.10 -0.10 16 1 0.06 0.20 -0.20 0.14 -0.31 -0.05 -0.14 -0.04 0.04 17 15 -0.13 0.00 0.00 0.00 0.09 0.09 0.00 0.09 -0.09 10 11 12 A1 T2 T2 Frequencies -- 614.8026 756.6355 756.6355 Red. masses -- 3.9089 3.5854 3.5854 Frc consts -- 0.8705 1.2094 1.2094 IR Inten -- 0.0000 4.2596 4.2596 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 -0.02 -0.08 -0.08 0.19 0.17 0.17 2 1 0.14 0.14 0.14 -0.26 -0.20 -0.20 0.11 0.14 0.14 3 1 0.14 0.14 0.14 -0.05 0.04 0.06 0.18 0.21 0.22 4 1 0.14 0.14 0.14 -0.05 0.06 0.04 0.19 0.22 0.22 5 6 -0.15 -0.15 0.15 -0.07 -0.13 0.11 0.02 0.00 -0.07 6 1 -0.14 -0.14 0.14 -0.05 0.03 -0.02 0.18 0.18 -0.09 7 1 -0.14 -0.14 0.14 -0.14 -0.03 0.08 -0.13 -0.09 0.17 8 1 -0.14 -0.14 0.14 -0.27 -0.20 0.24 0.08 0.13 0.00 9 6 0.15 -0.15 -0.15 -0.12 0.16 0.16 -0.15 0.10 0.10 10 1 0.14 -0.14 -0.14 -0.28 0.24 0.24 0.05 0.00 0.00 11 1 0.14 -0.14 -0.14 -0.14 0.08 0.07 -0.13 0.20 0.22 12 1 0.14 -0.14 -0.14 -0.14 0.07 0.09 -0.13 0.22 0.20 13 6 -0.15 0.15 -0.15 -0.07 0.11 -0.13 0.02 -0.07 0.00 14 1 -0.14 0.14 -0.14 -0.05 -0.02 0.03 0.18 -0.09 0.19 15 1 -0.14 0.14 -0.14 -0.27 0.24 -0.20 0.08 -0.01 0.13 16 1 -0.14 0.14 -0.14 -0.14 0.08 -0.03 -0.12 0.17 -0.08 17 15 0.00 0.00 0.00 0.17 -0.04 -0.04 -0.05 -0.12 -0.12 13 14 15 T2 T1 T1 Frequencies -- 756.6355 823.6180 823.6180 Red. masses -- 3.5854 1.1712 1.1712 Frc consts -- 1.2094 0.4681 0.4681 IR Inten -- 4.2596 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.04 -0.06 0.04 0.02 -0.02 -0.02 0.04 2 1 0.00 -0.07 0.06 0.32 0.19 0.23 0.11 0.14 0.01 3 1 -0.16 -0.19 -0.10 -0.05 -0.22 -0.23 0.14 0.11 0.00 4 1 0.16 0.09 0.18 0.05 -0.19 -0.11 -0.14 -0.14 -0.22 5 6 -0.18 -0.14 0.14 0.02 -0.04 -0.02 -0.06 0.02 -0.04 6 1 -0.17 -0.22 0.23 0.14 0.22 -0.14 0.05 -0.10 0.19 7 1 -0.16 -0.23 0.21 -0.14 0.00 0.11 -0.05 -0.23 0.22 8 1 -0.03 -0.07 0.07 -0.11 -0.01 0.14 0.32 0.23 -0.19 9 6 0.00 0.03 -0.04 0.06 0.04 0.02 0.02 -0.02 0.04 10 1 0.00 -0.07 0.07 -0.32 0.19 0.23 -0.11 0.14 0.01 11 1 0.16 -0.19 -0.10 0.05 -0.22 -0.23 -0.14 0.10 -0.01 12 1 -0.16 0.09 0.18 -0.05 -0.18 -0.10 0.14 -0.14 -0.22 13 6 0.18 -0.14 0.14 -0.02 -0.04 -0.02 0.06 0.02 -0.04 14 1 0.16 -0.23 0.21 0.14 0.01 0.10 0.05 -0.23 0.22 15 1 0.03 -0.07 0.07 0.11 -0.01 0.14 -0.32 0.23 -0.19 16 1 0.17 -0.22 0.23 -0.14 0.22 -0.14 -0.05 -0.11 0.19 17 15 0.00 0.13 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.6180 973.3216 973.3216 Red. masses -- 1.1712 1.2989 1.2989 Frc consts -- 0.4681 0.7250 0.7250 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.06 -0.06 -0.07 0.03 0.03 2 1 0.00 0.10 -0.11 0.00 -0.10 0.10 0.26 0.19 0.19 3 1 0.21 0.24 0.11 -0.22 -0.23 -0.12 -0.01 -0.13 -0.18 4 1 -0.21 -0.11 -0.24 0.22 0.12 0.23 -0.01 -0.18 -0.13 5 6 0.00 -0.04 -0.04 0.00 -0.06 -0.06 0.07 -0.03 0.03 6 1 0.21 0.24 -0.11 0.22 0.23 -0.12 0.01 0.13 -0.18 7 1 -0.21 -0.11 0.24 -0.22 -0.12 0.23 0.01 0.18 -0.13 8 1 0.00 0.11 0.11 0.00 0.10 0.10 -0.26 -0.19 0.19 9 6 0.00 0.04 -0.04 0.00 -0.06 0.06 -0.07 -0.03 -0.03 10 1 0.00 -0.11 0.10 0.00 0.10 -0.10 0.26 -0.19 -0.19 11 1 0.21 -0.24 -0.11 -0.22 0.23 0.12 -0.01 0.13 0.18 12 1 -0.21 0.11 0.24 0.22 -0.12 -0.23 -0.01 0.18 0.13 13 6 0.00 0.04 0.04 0.00 0.06 0.06 0.07 0.03 -0.03 14 1 -0.21 0.11 -0.24 -0.22 0.12 -0.23 0.01 -0.18 0.13 15 1 0.00 -0.11 -0.11 0.00 -0.10 -0.10 -0.26 0.19 -0.19 16 1 0.21 -0.24 0.11 0.22 -0.23 0.12 0.01 -0.13 0.18 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.2767 1013.2767 1013.2767 Red. masses -- 1.5939 1.5939 1.5939 Frc consts -- 0.9642 0.9642 0.9642 IR Inten -- 77.7830 77.7830 77.7830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.07 0.08 -0.03 -0.02 -0.03 0.04 0.04 2 1 0.03 0.16 -0.12 -0.24 -0.16 -0.19 0.20 0.15 0.15 3 1 0.26 0.25 0.10 0.04 0.18 0.22 0.03 -0.06 -0.11 4 1 -0.27 -0.15 -0.28 -0.02 0.20 0.12 0.03 -0.11 -0.05 5 6 0.02 -0.04 0.04 0.08 -0.03 0.02 0.00 0.07 0.07 6 1 -0.03 0.04 -0.09 0.01 0.16 -0.22 -0.27 -0.26 0.12 7 1 -0.03 0.09 -0.04 0.00 0.22 -0.15 0.27 0.13 -0.27 8 1 -0.18 -0.14 0.13 -0.25 -0.18 0.19 -0.01 -0.15 -0.14 9 6 -0.01 -0.07 0.07 0.08 0.01 0.03 0.03 0.04 0.04 10 1 0.02 0.12 -0.16 -0.22 0.18 0.15 -0.22 0.16 0.16 11 1 -0.27 0.28 0.15 -0.02 -0.12 -0.19 -0.03 -0.06 -0.12 12 1 0.26 -0.10 -0.25 0.04 -0.22 -0.17 -0.03 -0.12 -0.06 13 6 -0.04 -0.04 0.04 0.07 0.02 -0.02 0.00 0.07 0.07 14 1 0.03 0.14 -0.08 0.02 -0.20 0.15 -0.27 0.12 -0.26 15 1 0.23 -0.17 0.17 -0.21 0.15 -0.15 -0.01 -0.14 -0.15 16 1 0.03 0.07 -0.13 0.00 -0.13 0.19 0.27 -0.27 0.13 17 15 0.01 0.07 -0.07 -0.09 0.01 -0.01 0.00 -0.07 -0.07 22 23 24 T2 T2 T2 Frequencies -- 1361.9220 1361.9220 1361.9220 Red. masses -- 1.2056 1.2056 1.2056 Frc consts -- 1.3175 1.3175 1.3175 IR Inten -- 21.0905 21.0905 21.0905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.05 0.05 -0.05 -0.05 -0.05 2 1 -0.01 -0.02 0.01 -0.30 -0.13 -0.13 0.29 0.13 0.13 3 1 -0.02 -0.01 0.00 -0.12 -0.30 -0.14 0.14 0.30 0.12 4 1 0.00 -0.01 -0.01 -0.12 -0.14 -0.30 0.14 0.12 0.30 5 6 0.06 0.06 -0.06 0.00 0.00 0.01 -0.04 -0.03 0.03 6 1 -0.15 -0.36 0.17 0.00 0.03 -0.02 0.11 0.21 -0.08 7 1 -0.15 -0.17 0.36 0.02 0.00 -0.02 0.10 0.08 -0.21 8 1 -0.37 -0.16 0.16 0.02 -0.01 -0.03 0.21 0.10 -0.09 9 6 0.01 0.00 -0.01 -0.06 0.06 0.06 -0.03 0.03 0.03 10 1 -0.03 0.00 0.03 0.38 -0.16 -0.16 0.18 -0.08 -0.08 11 1 0.00 0.04 0.02 0.16 -0.38 -0.17 0.09 -0.18 -0.06 12 1 -0.02 0.01 0.03 0.16 -0.17 -0.38 0.09 -0.06 -0.18 13 6 -0.05 0.05 -0.05 -0.01 0.01 -0.01 -0.05 0.04 -0.04 14 1 0.13 -0.15 0.32 0.01 -0.03 0.06 0.13 -0.10 0.27 15 1 0.32 -0.14 0.14 0.05 -0.04 0.01 0.26 -0.11 0.12 16 1 0.13 -0.32 0.15 0.04 -0.05 0.01 0.12 -0.27 0.10 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1389.0796 1454.2147 1454.2147 Red. masses -- 1.1845 1.0489 1.0489 Frc consts -- 1.3466 1.3069 1.3069 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.04 -0.03 0.01 0.02 -0.01 0.02 -0.01 2 1 -0.24 -0.11 -0.11 -0.19 -0.03 -0.12 -0.05 -0.19 0.16 3 1 -0.11 -0.24 -0.11 0.31 0.07 -0.26 0.03 0.12 0.07 4 1 -0.11 -0.11 -0.24 0.29 -0.19 0.12 0.13 -0.18 -0.07 5 6 -0.04 -0.04 0.04 -0.01 -0.01 -0.02 0.03 -0.02 0.01 6 1 0.11 0.24 -0.11 0.13 -0.07 0.18 -0.29 -0.12 -0.19 7 1 0.11 0.11 -0.24 0.03 0.07 -0.12 -0.31 0.26 0.07 8 1 0.24 0.11 -0.11 -0.05 0.16 0.20 0.19 0.12 -0.03 9 6 0.04 -0.04 -0.04 0.03 0.01 0.02 0.01 0.02 -0.01 10 1 -0.24 0.11 0.11 0.19 -0.03 -0.12 0.05 -0.20 0.16 11 1 -0.11 0.24 0.11 -0.31 0.07 -0.26 -0.03 0.12 0.07 12 1 -0.11 0.11 0.24 -0.29 -0.20 0.12 -0.13 -0.18 -0.07 13 6 -0.04 0.04 -0.04 0.01 -0.01 -0.02 -0.03 -0.02 0.01 14 1 0.11 -0.11 0.24 -0.03 0.07 -0.12 0.31 0.26 0.07 15 1 0.24 -0.11 0.11 0.05 0.16 0.19 -0.19 0.12 -0.03 16 1 0.11 -0.24 0.11 -0.13 -0.07 0.18 0.29 -0.12 -0.20 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1454.2147 1461.6850 1461.6850 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3069 1.3131 1.3131 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 0.02 -0.02 0.02 -0.01 -0.01 2 1 0.00 0.26 -0.26 0.00 -0.25 0.25 0.17 0.07 0.07 3 1 0.07 -0.14 -0.18 -0.07 0.14 0.18 -0.25 -0.08 0.19 4 1 -0.08 0.18 0.14 0.07 -0.18 -0.14 -0.25 0.19 -0.08 5 6 0.00 -0.02 -0.02 0.00 -0.02 -0.02 -0.02 0.01 -0.01 6 1 0.08 -0.14 0.18 0.07 -0.14 0.18 0.25 0.08 0.19 7 1 -0.07 0.18 -0.14 -0.07 0.18 -0.14 0.25 -0.19 -0.08 8 1 0.00 0.26 0.26 0.00 0.25 0.25 -0.17 -0.07 0.07 9 6 0.00 0.02 -0.02 0.00 -0.02 0.02 0.02 0.01 0.01 10 1 0.00 -0.26 0.26 0.00 0.25 -0.25 0.17 -0.07 -0.07 11 1 0.08 0.14 0.18 -0.07 -0.14 -0.18 -0.25 0.08 -0.19 12 1 -0.07 -0.18 -0.14 0.07 0.18 0.14 -0.25 -0.19 0.08 13 6 0.00 0.02 0.02 0.00 0.02 0.02 -0.02 -0.01 0.01 14 1 -0.08 -0.18 0.14 -0.07 -0.18 0.14 0.25 0.19 0.08 15 1 0.00 -0.26 -0.26 0.00 -0.25 -0.25 -0.17 0.07 -0.07 16 1 0.07 0.14 -0.18 0.07 0.14 -0.18 0.25 -0.08 -0.19 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.1698 1481.1698 1481.1698 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3456 1.3456 1.3456 IR Inten -- 25.5231 25.5231 25.5231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.02 0.01 0.01 -0.02 0.01 0.01 2 1 0.00 -0.31 0.31 -0.12 -0.05 -0.04 -0.18 -0.07 -0.07 3 1 -0.08 0.18 0.23 0.20 0.08 -0.13 0.24 0.07 -0.18 4 1 0.08 -0.23 -0.18 0.20 -0.13 0.08 0.24 -0.18 0.07 5 6 -0.02 0.00 0.00 0.00 0.02 0.02 -0.02 0.01 -0.01 6 1 0.18 0.07 0.12 -0.07 0.19 -0.22 0.25 0.07 0.20 7 1 0.18 -0.12 -0.08 0.09 -0.24 0.18 0.25 -0.18 -0.09 8 1 -0.11 -0.04 0.05 -0.01 -0.31 -0.30 -0.18 -0.06 0.09 9 6 0.00 0.02 -0.02 0.02 0.00 0.00 -0.02 -0.01 -0.01 10 1 0.00 -0.31 0.31 0.10 -0.04 -0.04 -0.19 0.07 0.08 11 1 0.08 0.18 0.23 -0.17 0.07 -0.11 0.26 -0.08 0.19 12 1 -0.08 -0.23 -0.18 -0.17 -0.12 0.07 0.26 0.19 -0.08 13 6 0.02 0.00 -0.01 0.00 0.02 0.02 -0.02 -0.01 0.01 14 1 -0.19 -0.12 -0.08 -0.07 -0.22 0.19 0.25 0.20 0.07 15 1 0.11 -0.04 0.05 -0.01 -0.30 -0.31 -0.18 0.09 -0.06 16 1 -0.19 0.07 0.13 0.09 0.18 -0.24 0.24 -0.08 -0.17 17 15 0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 34 35 36 T2 T2 T2 Frequencies -- 3063.7289 3063.7289 3063.7289 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7133 5.7133 5.7133 IR Inten -- 4.8879 4.8879 4.8879 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 2 1 0.16 -0.15 -0.15 -0.25 0.24 0.24 0.01 -0.01 -0.01 3 1 -0.15 0.15 -0.15 0.24 -0.25 0.24 -0.01 0.01 -0.01 4 1 -0.15 -0.15 0.15 0.24 0.24 -0.25 -0.02 -0.02 0.02 5 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.02 6 1 -0.17 0.17 0.17 0.02 -0.02 -0.02 0.23 -0.23 -0.23 7 1 -0.17 -0.17 -0.18 0.01 0.01 0.01 0.23 0.23 0.23 8 1 0.18 -0.18 0.18 -0.02 0.02 -0.02 -0.23 0.23 -0.23 9 6 0.01 -0.02 -0.02 0.02 -0.02 -0.02 0.00 0.00 0.00 10 1 0.18 0.18 0.18 0.23 0.22 0.22 0.00 0.00 0.00 11 1 -0.18 -0.18 0.18 -0.23 -0.23 0.23 0.00 0.00 0.00 12 1 -0.18 0.18 -0.18 -0.23 0.23 -0.23 0.01 -0.01 0.01 13 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.02 -0.02 0.02 14 1 -0.16 0.16 0.16 0.00 0.00 0.00 -0.24 0.24 0.25 15 1 0.16 0.16 -0.16 0.00 0.00 0.00 0.24 0.24 -0.24 16 1 -0.16 -0.16 -0.16 0.00 0.00 0.00 -0.24 -0.25 -0.24 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3065.8500 3157.0541 3157.0541 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7224 6.4937 6.4937 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.03 -0.03 0.04 -0.02 -0.02 2 1 -0.17 0.17 0.17 0.00 0.01 -0.01 -0.23 0.24 0.24 3 1 0.17 -0.17 0.17 0.21 -0.20 0.20 -0.11 0.12 -0.12 4 1 0.17 0.17 -0.17 -0.21 -0.20 0.20 -0.11 -0.12 0.12 5 6 0.01 0.01 -0.01 0.00 -0.03 -0.03 -0.04 0.02 -0.02 6 1 -0.17 0.17 0.17 -0.21 0.20 0.20 0.11 -0.12 -0.12 7 1 -0.17 -0.17 -0.17 0.21 0.20 0.20 0.11 0.12 0.12 8 1 0.17 -0.17 0.17 0.00 -0.01 -0.01 0.23 -0.24 0.24 9 6 -0.01 0.01 0.01 0.00 -0.03 0.03 0.04 0.02 0.02 10 1 -0.17 -0.17 -0.17 0.00 -0.01 0.01 -0.23 -0.24 -0.24 11 1 0.17 0.17 -0.17 0.21 0.20 -0.20 -0.11 -0.12 0.12 12 1 0.17 -0.17 0.17 -0.21 0.20 -0.20 -0.11 0.12 -0.12 13 6 0.01 -0.01 0.01 0.00 0.03 0.03 -0.04 -0.02 0.02 14 1 -0.17 0.17 0.17 0.21 -0.20 -0.20 0.11 -0.12 -0.12 15 1 0.17 0.17 -0.17 0.00 0.01 0.01 0.23 0.24 -0.24 16 1 -0.17 -0.17 -0.17 -0.21 -0.20 -0.20 0.11 0.12 0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3157.5516 3157.5516 3157.5516 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4837 6.4837 6.4837 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.04 -0.03 -0.01 0.00 -0.03 0.03 2 1 -0.15 0.16 0.15 -0.24 0.24 0.25 0.00 0.00 0.01 3 1 0.05 -0.05 0.04 -0.19 0.19 -0.20 -0.21 0.20 -0.20 4 1 -0.20 -0.20 0.20 -0.04 -0.05 0.05 0.21 0.20 -0.20 5 6 0.04 -0.01 0.03 -0.02 0.03 0.01 0.00 -0.03 -0.03 6 1 -0.04 0.04 0.05 0.20 -0.20 -0.20 -0.21 0.20 0.20 7 1 -0.20 -0.20 -0.20 -0.05 -0.04 -0.05 0.21 0.20 0.20 8 1 -0.24 0.25 -0.24 0.15 -0.15 0.16 0.00 -0.01 -0.01 9 6 -0.02 0.01 -0.03 -0.04 -0.03 -0.01 0.00 0.03 -0.03 10 1 0.15 0.16 0.15 0.24 0.24 0.25 0.00 0.01 0.00 11 1 -0.05 -0.04 0.04 0.20 0.20 -0.20 -0.21 -0.20 0.20 12 1 0.20 -0.20 0.19 0.04 -0.05 0.04 0.21 -0.20 0.20 13 6 -0.04 -0.01 0.03 0.02 0.03 0.01 0.00 0.03 0.03 14 1 0.19 -0.20 -0.19 0.05 -0.04 -0.04 0.21 -0.20 -0.20 15 1 0.24 0.25 -0.24 -0.15 -0.15 0.16 0.00 0.01 0.01 16 1 0.04 0.05 0.05 -0.20 -0.19 -0.20 -0.21 -0.20 -0.20 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3159.5238 3159.5238 3159.5238 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4966 6.4966 6.4966 IR Inten -- 3.7199 3.7199 3.7199 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.04 -0.02 0.02 0.00 -0.04 0.02 0.02 2 1 -0.05 0.06 0.05 0.14 -0.14 -0.15 0.24 -0.24 -0.24 3 1 0.22 -0.21 0.21 0.14 -0.14 0.15 0.13 -0.13 0.14 4 1 -0.27 -0.26 0.26 -0.01 0.00 0.01 0.11 0.12 -0.11 5 6 -0.03 0.00 -0.02 -0.01 0.04 0.04 -0.04 0.02 -0.02 6 1 -0.01 0.00 0.00 0.26 -0.25 -0.25 0.13 -0.13 -0.14 7 1 0.15 0.15 0.15 -0.23 -0.22 -0.22 0.10 0.11 0.11 8 1 0.15 -0.16 0.16 0.03 -0.03 0.04 0.23 -0.24 0.24 9 6 -0.01 0.03 -0.04 0.03 0.03 0.00 -0.04 -0.02 -0.02 10 1 0.05 0.05 0.04 -0.17 -0.18 -0.18 0.22 0.22 0.22 11 1 -0.22 -0.21 0.21 -0.16 -0.16 0.16 0.10 0.10 -0.11 12 1 0.26 -0.26 0.26 0.00 0.01 -0.01 0.12 -0.13 0.12 13 6 0.03 0.00 -0.03 0.01 0.04 0.03 -0.04 -0.02 0.02 14 1 -0.15 0.16 0.15 0.21 -0.20 -0.20 0.13 -0.14 -0.13 15 1 -0.16 -0.17 0.16 -0.07 -0.06 0.07 0.22 0.23 -0.23 16 1 0.00 0.00 -0.01 -0.27 -0.26 -0.27 0.10 0.10 0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.31004 545.31004 545.31004 X 0.14929 0.00000 0.98879 Y 0.98879 0.00000 -0.14929 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15883 0.15883 0.15883 Rotational constants (GHZ): 3.30957 3.30957 3.30957 Zero-point vibrational energy 401178.4 (Joules/Mol) 95.88394 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.16 280.20 280.20 280.20 320.84 (Kelvin) 320.84 389.82 389.82 389.82 884.56 1088.63 1088.63 1088.63 1185.00 1185.00 1185.00 1400.39 1400.39 1457.88 1457.88 1457.88 1959.50 1959.50 1959.50 1998.57 2092.29 2092.29 2092.29 2103.04 2103.04 2131.07 2131.07 2131.07 4408.02 4408.02 4408.02 4411.07 4542.29 4542.29 4543.01 4543.01 4543.01 4545.84 4545.84 4545.84 Zero-point correction= 0.152801 (Hartree/Particle) Thermal correction to Energy= 0.161300 Thermal correction to Enthalpy= 0.162244 Thermal correction to Gibbs Free Energy= 0.123655 Sum of electronic and zero-point Energies= -500.674230 Sum of electronic and thermal Energies= -500.665730 Sum of electronic and thermal Enthalpies= -500.664786 Sum of electronic and thermal Free Energies= -500.703375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.217 30.251 81.218 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.648 Vibrational 99.440 24.289 20.130 Vibration 1 0.622 1.891 2.550 Vibration 2 0.635 1.847 2.182 Vibration 3 0.635 1.847 2.182 Vibration 4 0.635 1.847 2.182 Vibration 5 0.649 1.806 1.935 Vibration 6 0.649 1.806 1.935 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 0.132653D-56 -56.877283 -130.964785 Total V=0 0.254713D+14 13.406052 30.868575 Vib (Bot) 0.323284D-68 -68.490415 -157.705009 Vib (Bot) 1 0.126381D+01 0.101681 0.234129 Vib (Bot) 2 0.102589D+01 0.011101 0.025562 Vib (Bot) 3 0.102589D+01 0.011101 0.025562 Vib (Bot) 4 0.102589D+01 0.011101 0.025562 Vib (Bot) 5 0.885896D+00 -0.052617 -0.121155 Vib (Bot) 6 0.885896D+00 -0.052617 -0.121155 Vib (Bot) 7 0.712970D+00 -0.146929 -0.338316 Vib (Bot) 8 0.712970D+00 -0.146929 -0.338316 Vib (Bot) 9 0.712970D+00 -0.146929 -0.338316 Vib (Bot) 10 0.239170D+00 -0.621294 -1.430582 Vib (V=0) 0.620754D+02 1.792920 4.128350 Vib (V=0) 1 0.185912D+01 0.269308 0.620104 Vib (V=0) 2 0.164125D+01 0.215175 0.495459 Vib (V=0) 3 0.164125D+01 0.215175 0.495459 Vib (V=0) 4 0.164125D+01 0.215175 0.495459 Vib (V=0) 5 0.151726D+01 0.181059 0.416904 Vib (V=0) 6 0.151726D+01 0.181059 0.416904 Vib (V=0) 7 0.137082D+01 0.136980 0.315409 Vib (V=0) 8 0.137082D+01 0.136980 0.315409 Vib (V=0) 9 0.137082D+01 0.136980 0.315409 Vib (V=0) 10 0.105426D+01 0.022947 0.052837 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120124D+05 4.079630 9.393696 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027993 0.000027993 0.000027993 2 1 0.000000982 0.000004314 0.000004314 3 1 0.000004314 0.000000982 0.000004314 4 1 0.000004314 0.000004314 0.000000982 5 6 -0.000027993 -0.000027993 0.000027993 6 1 -0.000004314 -0.000000982 0.000004314 7 1 -0.000004314 -0.000004314 0.000000982 8 1 -0.000000982 -0.000004314 0.000004314 9 6 0.000027993 -0.000027993 -0.000027993 10 1 0.000000982 -0.000004314 -0.000004314 11 1 0.000004314 -0.000000982 -0.000004314 12 1 0.000004314 -0.000004314 -0.000000982 13 6 -0.000027993 0.000027993 -0.000027993 14 1 -0.000004314 0.000004314 -0.000000982 15 1 -0.000000982 0.000004314 -0.000004314 16 1 -0.000004314 0.000000982 -0.000004314 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027993 RMS 0.000013905 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 Eigenvalues --- 0.00098 0.00151 0.00151 0.00151 0.00423 Eigenvalues --- 0.00423 0.00724 0.00724 0.00724 0.03883 Eigenvalues --- 0.03883 0.03883 0.03923 0.05248 0.05248 Eigenvalues --- 0.05248 0.06198 0.06198 0.09890 0.09890 Eigenvalues --- 0.09890 0.10177 0.10177 0.10177 0.11146 Eigenvalues --- 0.11146 0.16004 0.16004 0.16004 0.20355 Eigenvalues --- 0.35796 0.35796 0.35796 0.56709 0.65058 Eigenvalues --- 0.65058 0.65058 0.72720 0.72720 0.72720 Eigenvalues --- 0.83537 0.83537 0.83537 0.86511 0.86511 Angle between quadratic step and forces= 48.66 degrees. ClnCor: largest displacement from symmetrization is 2.67D-11 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 1. 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 1.98155 0.00003 0.00000 0.00018 0.00018 1.98172 Y1 1.98155 0.00003 0.00000 0.00018 0.00018 1.98172 Z1 1.98155 0.00003 0.00000 0.00018 0.00018 1.98172 X2 0.80229 0.00000 0.00000 0.00016 0.00016 0.80245 Y2 3.18107 0.00000 0.00000 0.00018 0.00018 3.18125 Z2 3.18107 0.00000 0.00000 0.00018 0.00018 3.18125 X3 3.18107 0.00000 0.00000 0.00018 0.00018 3.18125 Y3 0.80229 0.00000 0.00000 0.00016 0.00016 0.80245 Z3 3.18107 0.00000 0.00000 0.00018 0.00018 3.18125 X4 3.18107 0.00000 0.00000 0.00018 0.00018 3.18125 Y4 3.18107 0.00000 0.00000 0.00018 0.00018 3.18125 Z4 0.80229 0.00000 0.00000 0.00016 0.00016 0.80245 X5 -1.98155 -0.00003 0.00000 -0.00018 -0.00018 -1.98172 Y5 -1.98155 -0.00003 0.00000 -0.00018 -0.00018 -1.98172 Z5 1.98155 0.00003 0.00000 0.00018 0.00018 1.98172 X6 -3.18107 0.00000 0.00000 -0.00018 -0.00018 -3.18125 Y6 -0.80229 0.00000 0.00000 -0.00016 -0.00016 -0.80245 Z6 3.18107 0.00000 0.00000 0.00018 0.00018 3.18125 X7 -3.18107 0.00000 0.00000 -0.00018 -0.00018 -3.18125 Y7 -3.18107 0.00000 0.00000 -0.00018 -0.00018 -3.18125 Z7 0.80229 0.00000 0.00000 0.00016 0.00016 0.80245 X8 -0.80229 0.00000 0.00000 -0.00016 -0.00016 -0.80245 Y8 -3.18107 0.00000 0.00000 -0.00018 -0.00018 -3.18125 Z8 3.18107 0.00000 0.00000 0.00018 0.00018 3.18125 X9 1.98155 0.00003 0.00000 0.00018 0.00018 1.98172 Y9 -1.98155 -0.00003 0.00000 -0.00018 -0.00018 -1.98172 Z9 -1.98155 -0.00003 0.00000 -0.00018 -0.00018 -1.98172 X10 0.80229 0.00000 0.00000 0.00016 0.00016 0.80245 Y10 -3.18107 0.00000 0.00000 -0.00018 -0.00018 -3.18125 Z10 -3.18107 0.00000 0.00000 -0.00018 -0.00018 -3.18125 X11 3.18107 0.00000 0.00000 0.00018 0.00018 3.18125 Y11 -0.80229 0.00000 0.00000 -0.00016 -0.00016 -0.80245 Z11 -3.18107 0.00000 0.00000 -0.00018 -0.00018 -3.18125 X12 3.18107 0.00000 0.00000 0.00018 0.00018 3.18125 Y12 -3.18107 0.00000 0.00000 -0.00018 -0.00018 -3.18125 Z12 -0.80229 0.00000 0.00000 -0.00016 -0.00016 -0.80245 X13 -1.98155 -0.00003 0.00000 -0.00018 -0.00018 -1.98172 Y13 1.98155 0.00003 0.00000 0.00018 0.00018 1.98172 Z13 -1.98155 -0.00003 0.00000 -0.00018 -0.00018 -1.98172 X14 -3.18107 0.00000 0.00000 -0.00018 -0.00018 -3.18125 Y14 3.18107 0.00000 0.00000 0.00018 0.00018 3.18125 Z14 -0.80229 0.00000 0.00000 -0.00016 -0.00016 -0.80245 X15 -0.80229 0.00000 0.00000 -0.00016 -0.00016 -0.80245 Y15 3.18107 0.00000 0.00000 0.00018 0.00018 3.18125 Z15 -3.18107 0.00000 0.00000 -0.00018 -0.00018 -3.18125 X16 -3.18107 0.00000 0.00000 -0.00018 -0.00018 -3.18125 Y16 0.80229 0.00000 0.00000 0.00016 0.00016 0.80245 Z16 -3.18107 0.00000 0.00000 -0.00018 -0.00018 -3.18125 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000179 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-3.965604D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-114|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)|SC39 16|10-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connecti vity integral=grid=ultrafine||[p(ch3)4]+ 631G freq||1,1|C,1.048589,1.0 48589,1.048589|H,0.424551,1.683349,1.683349|H,1.683349,0.424551,1.6833 49|H,1.683349,1.683349,0.424551|C,-1.048589,-1.048589,1.048589|H,-1.68 3349,-0.424551,1.683349|H,-1.683349,-1.683349,0.424551|H,-0.424551,-1. 683349,1.683349|C,1.048589,-1.048589,-1.048589|H,0.424551,-1.683349,-1 .683349|H,1.683349,-0.424551,-1.683349|H,1.683349,-1.683349,-0.424551| C,-1.048589,1.048589,-1.048589|H,-1.683349,1.683349,-0.424551|H,-0.424 551,1.683349,-1.683349|H,-1.683349,0.424551,-1.683349|P,0.,0.,0.||Vers ion=EM64W-G09RevD.01|State=1-A1|HF=-500.8270303|RMSD=3.407e-009|RMSF=1 .391e-005|ZeroPoint=0.1528008|Thermal=0.1613|Dipole=0.,0.,0.|DipoleDer iv=-0.269833,0.0056081,0.0056081,0.0056081,-0.269833,0.0056081,0.00560 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 16:39:52 2018.