Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8908. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vc2217\Desktop\3RDYEARLAB\VC_PCH3_SYMOPT.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 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=-5,140=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)3 frequency ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04865 1.04865 1.04865 H 1.68346 1.68346 0.42462 H 0.42462 1.68346 1.68346 H 1.68346 0.42462 1.68346 C -1.04865 -1.04865 1.04865 H -1.68346 -0.42462 1.68346 H -1.68346 -1.68346 0.42462 H -0.42462 -1.68346 1.68346 C 1.04865 -1.04865 -1.04865 H 0.42462 -1.68346 -1.68346 H 1.68346 -0.42462 -1.68346 H 1.68346 -1.68346 -0.42462 C -1.04865 1.04865 -1.04865 H -0.42462 1.68346 -1.68346 H -1.68346 0.42462 -1.68346 H -1.68346 1.68346 -0.42462 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 1.048645 1.048645 1.048645 2 1 0 1.683459 1.683459 0.424623 3 1 0 0.424623 1.683459 1.683459 4 1 0 1.683459 0.424623 1.683459 5 6 0 -1.048645 -1.048645 1.048645 6 1 0 -1.683459 -0.424623 1.683459 7 1 0 -1.683459 -1.683459 0.424623 8 1 0 -0.424623 -1.683459 1.683459 9 6 0 1.048645 -1.048645 -1.048645 10 1 0 0.424623 -1.683459 -1.683459 11 1 0 1.683459 -0.424623 -1.683459 12 1 0 1.683459 -1.683459 -0.424623 13 6 0 -1.048645 1.048645 -1.048645 14 1 0 -0.424623 1.683459 -1.683459 15 1 0 -1.683459 0.424623 -1.683459 16 1 0 -1.683459 1.683459 -0.424623 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093335 0.000000 3 H 1.093335 1.780263 0.000000 4 H 1.093335 1.780263 1.780263 0.000000 5 C 2.966016 3.913846 3.168264 3.168264 0.000000 6 H 3.168264 4.167111 2.981278 3.472370 1.093335 7 H 3.913846 4.761541 4.167111 4.167111 1.093335 8 H 3.168264 4.167111 3.472370 2.981278 1.093335 9 C 2.966016 3.168264 3.913846 3.168264 2.966016 10 H 3.913846 4.167111 4.761541 4.167111 3.168264 11 H 3.168264 2.981278 4.167111 3.472370 3.913846 12 H 3.168264 3.472370 4.167111 2.981278 3.168264 13 C 2.966016 3.168264 3.168264 3.913846 2.966016 14 H 3.168264 2.981278 3.472370 4.167111 3.913846 15 H 3.913846 4.167111 4.167111 4.761541 3.168264 16 H 3.168264 3.472370 2.981278 4.167111 3.168264 17 P 1.816306 2.418341 2.418341 2.418341 1.816306 6 7 8 9 10 6 H 0.000000 7 H 1.780263 0.000000 8 H 1.780263 1.780263 0.000000 9 C 3.913846 3.168264 3.168264 0.000000 10 H 4.167111 2.981278 3.472370 1.093335 0.000000 11 H 4.761541 4.167111 4.167111 1.093335 1.780263 12 H 4.167111 3.472370 2.981278 1.093335 1.780263 13 C 3.168264 3.168264 3.913846 2.966016 3.168264 14 H 4.167111 4.167111 4.761541 3.168264 3.472370 15 H 3.472370 2.981278 4.167111 3.168264 2.981278 16 H 2.981278 3.472370 4.167111 3.913846 4.167111 17 P 2.418341 2.418341 2.418341 1.816306 2.418341 11 12 13 14 15 11 H 0.000000 12 H 1.780263 0.000000 13 C 3.168264 3.913846 0.000000 14 H 2.981278 4.167111 1.093335 0.000000 15 H 3.472370 4.167111 1.093335 1.780263 0.000000 16 H 4.167111 4.761541 1.093335 1.780263 1.780263 17 P 2.418341 2.418341 1.816306 2.418341 2.418341 16 17 16 H 0.000000 17 P 2.418341 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 1.048645 1.048645 1.048645 2 1 0 1.683459 1.683459 0.424623 3 1 0 0.424623 1.683459 1.683459 4 1 0 1.683459 0.424623 1.683459 5 6 0 -1.048645 -1.048645 1.048645 6 1 0 -1.683459 -0.424623 1.683459 7 1 0 -1.683459 -1.683459 0.424623 8 1 0 -0.424623 -1.683459 1.683459 9 6 0 1.048645 -1.048645 -1.048645 10 1 0 0.424623 -1.683459 -1.683459 11 1 0 1.683459 -0.424623 -1.683459 12 1 0 1.683459 -1.683459 -0.424623 13 6 0 -1.048645 1.048645 -1.048645 14 1 0 -0.424623 1.683459 -1.683459 15 1 0 -1.683459 0.424623 -1.683459 16 1 0 -1.683459 1.683459 -0.424623 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091845 3.3091845 3.3091845 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 262.6847165735 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.827171887 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 0.10546706D+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=59211271. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.18D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.62D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.74D-04 4.68D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.95D-06 4.89D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.03D-08 2.68D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.39D-11 1.94D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.51D-13 9.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.53 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 -- -77.34281 -10.37613 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80823 -4.96978 -4.96978 -4.96978 -0.99278 Alpha occ. eigenvalues -- -0.89085 -0.89085 -0.89085 -0.73301 -0.63376 Alpha occ. eigenvalues -- -0.63376 -0.63376 -0.60225 -0.60225 -0.57874 Alpha occ. eigenvalues -- -0.57874 -0.57874 -0.53930 -0.53930 -0.53930 Alpha virt. eigenvalues -- -0.11008 -0.11008 -0.11008 -0.10155 -0.05092 Alpha virt. eigenvalues -- -0.04133 -0.04133 -0.03826 -0.03826 -0.03826 Alpha virt. eigenvalues -- 0.00637 0.00637 0.00637 0.02556 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19723 0.19723 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29666 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46741 0.46741 0.46741 0.47404 0.56970 Alpha virt. eigenvalues -- 0.56970 0.57696 0.57696 0.57696 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68545 0.69734 0.69734 0.69734 Alpha virt. eigenvalues -- 0.71103 0.71625 0.71625 0.71625 0.74107 Alpha virt. eigenvalues -- 0.74107 0.81614 0.81614 0.81614 1.09573 Alpha virt. eigenvalues -- 1.09573 1.09573 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23831 1.30725 1.30725 1.50576 1.50576 Alpha virt. eigenvalues -- 1.50576 1.75113 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87435 1.87435 1.88007 1.88007 Alpha virt. eigenvalues -- 1.88007 1.93269 1.93269 1.93269 1.96540 Alpha virt. eigenvalues -- 1.96540 1.96540 2.14675 2.14675 2.14675 Alpha virt. eigenvalues -- 2.19102 2.19102 2.19102 2.19400 2.19400 Alpha virt. eigenvalues -- 2.41971 2.47515 2.47515 2.47515 2.61127 Alpha virt. eigenvalues -- 2.61127 2.65358 2.65358 2.65358 2.67381 Alpha virt. eigenvalues -- 2.67381 2.67381 2.95815 3.00641 3.00641 Alpha virt. eigenvalues -- 3.00641 3.22453 3.22453 3.22453 3.24329 Alpha virt. eigenvalues -- 3.24329 3.25153 3.25153 3.25153 3.34988 Alpha virt. eigenvalues -- 4.26248 4.27344 4.27344 4.27344 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34281 -10.37613 -10.37613 -10.37613 -10.37612 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 -0.00011 -0.00016 -0.00011 5 2PZ -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 6 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 7 3PX 0.00004 0.00047 0.00027 0.00027 0.00135 8 3PY 0.00004 0.00027 0.00027 0.00047 0.00135 9 3PZ 0.00004 0.00027 0.00047 0.00027 0.00135 10 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 13 4XY -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 14 4XZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 15 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 17 2S -0.00033 0.00082 0.00157 0.00082 0.00047 18 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 19 3PY 0.00003 0.00009 0.00001 0.00006 0.00008 20 3PZ -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 21 3 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 22 2S -0.00033 0.00157 0.00082 0.00082 0.00047 23 3PX -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 24 3PY 0.00003 0.00001 0.00009 0.00006 0.00008 25 3PZ 0.00003 0.00001 0.00006 0.00009 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 -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 30 3PZ 0.00003 0.00009 0.00006 0.00001 0.00008 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 0.00011 -0.00016 0.00011 35 2PZ -0.00005 0.00011 -0.00016 0.00011 -0.00011 36 3S 0.00069 0.00776 -0.00776 0.00776 -0.00964 37 3PX -0.00004 0.00047 -0.00027 0.00027 -0.00135 38 3PY -0.00004 0.00027 -0.00027 0.00047 -0.00135 39 3PZ 0.00004 -0.00027 0.00047 -0.00027 0.00135 40 4XX -0.00004 0.00447 -0.00453 0.00453 -0.00452 41 4YY -0.00004 0.00453 -0.00453 0.00447 -0.00452 42 4ZZ -0.00004 0.00453 -0.00447 0.00453 -0.00452 43 4XY -0.00008 0.00005 -0.00008 0.00005 -0.00012 44 4XZ 0.00008 -0.00005 0.00005 -0.00008 0.00012 45 4YZ 0.00008 -0.00008 0.00005 -0.00005 0.00012 46 6 H 1S -0.00007 0.00005 -0.00005 0.00009 0.00000 47 2S -0.00033 -0.00082 0.00082 -0.00157 0.00047 48 3PX -0.00003 0.00006 -0.00009 0.00001 -0.00008 49 3PY 0.00001 -0.00007 0.00007 -0.00010 0.00009 50 3PZ 0.00003 -0.00009 0.00006 -0.00001 0.00008 51 7 H 1S -0.00007 0.00005 -0.00009 0.00005 0.00000 52 2S -0.00033 -0.00082 0.00157 -0.00082 0.00047 53 3PX -0.00003 0.00006 -0.00001 0.00009 -0.00008 54 3PY -0.00003 0.00009 -0.00001 0.00006 -0.00008 55 3PZ -0.00001 0.00007 -0.00010 0.00007 -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 -0.00009 0.00006 -0.00008 60 3PZ 0.00003 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0.04366 133 4PZ 0.00000 0.00000 0.04366 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 0.68071 3 2PX 0.71155 4 2PY 0.71155 5 2PZ 0.71155 6 3S 0.69079 7 3PX 0.34138 8 3PY 0.34138 9 3PZ 0.34138 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 0.51535 17 2S 0.27859 18 3PX 0.00442 19 3PY 0.00442 20 3PZ 0.00399 21 3 H 1S 0.51535 22 2S 0.27859 23 3PX 0.00399 24 3PY 0.00442 25 3PZ 0.00442 26 4 H 1S 0.51535 27 2S 0.27859 28 3PX 0.00442 29 3PY 0.00399 30 3PZ 0.00442 31 5 C 1S 1.99197 32 2S 0.68071 33 2PX 0.71155 34 2PY 0.71155 35 2PZ 0.71155 36 3S 0.69079 37 3PX 0.34138 38 3PY 0.34138 39 3PZ 0.34138 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 0.51535 47 2S 0.27859 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51535 52 2S 0.27859 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51535 57 2S 0.27859 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68071 63 2PX 0.71155 64 2PY 0.71155 65 2PZ 0.71155 66 3S 0.69079 67 3PX 0.34138 68 3PY 0.34138 69 3PZ 0.34138 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 0.51535 77 2S 0.27859 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51535 82 2S 0.27859 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51535 87 2S 0.27859 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68071 93 2PX 0.71155 94 2PY 0.71155 95 2PZ 0.71155 96 3S 0.69079 97 3PX 0.34138 98 3PY 0.34138 99 3PZ 0.34138 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 0.51535 107 2S 0.27859 108 3PX 0.00399 109 3PY 0.00442 110 3PZ 0.00442 111 15 H 1S 0.51535 112 2S 0.27859 113 3PX 0.00442 114 3PY 0.00399 115 3PZ 0.00442 116 16 H 1S 0.51535 117 2S 0.27859 118 3PX 0.00442 119 3PY 0.00442 120 3PZ 0.00399 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21037 127 3PX 0.79630 128 3PY 0.79630 129 3PZ 0.79630 130 4S 0.14991 131 4PX 0.13224 132 4PY 0.13224 133 4PZ 0.13224 134 5XX 0.00067 135 5YY 0.00067 136 5ZZ 0.00067 137 5XY 0.05765 138 5XZ 0.05765 139 5YZ 0.05765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135585 0.377502 0.377502 0.377502 -0.032273 -0.001796 2 H 0.377502 0.484075 -0.016361 -0.016361 0.001669 0.000006 3 H 0.377502 -0.016361 0.484075 -0.016361 -0.001796 0.000786 4 H 0.377502 -0.016361 -0.016361 0.484075 -0.001796 -0.000137 5 C -0.032273 0.001669 -0.001796 -0.001796 5.135585 0.377502 6 H -0.001796 0.000006 0.000786 -0.000137 0.377502 0.484075 7 H 0.001669 -0.000029 0.000006 0.000006 0.377502 -0.016361 8 H -0.001796 0.000006 -0.000137 0.000786 0.377502 -0.016361 9 C -0.032273 -0.001796 0.001669 -0.001796 -0.032273 0.001669 10 H 0.001669 0.000006 -0.000029 0.000006 -0.001796 0.000006 11 H -0.001796 0.000786 0.000006 -0.000137 0.001669 -0.000029 12 H -0.001796 -0.000137 0.000006 0.000786 -0.001796 0.000006 13 C -0.032273 -0.001796 -0.001796 0.001669 -0.032273 -0.001796 14 H -0.001796 0.000786 -0.000137 0.000006 0.001669 0.000006 15 H 0.001669 0.000006 0.000006 -0.000029 -0.001796 -0.000137 16 H -0.001796 -0.000137 0.000786 0.000006 -0.001796 0.000786 17 P 0.345285 -0.021450 -0.021450 -0.021450 0.345285 -0.021450 7 8 9 10 11 12 1 C 0.001669 -0.001796 -0.032273 0.001669 -0.001796 -0.001796 2 H -0.000029 0.000006 -0.001796 0.000006 0.000786 -0.000137 3 H 0.000006 -0.000137 0.001669 -0.000029 0.000006 0.000006 4 H 0.000006 0.000786 -0.001796 0.000006 -0.000137 0.000786 5 C 0.377502 0.377502 -0.032273 -0.001796 0.001669 -0.001796 6 H -0.016361 -0.016361 0.001669 0.000006 -0.000029 0.000006 7 H 0.484075 -0.016361 -0.001796 0.000786 0.000006 -0.000137 8 H -0.016361 0.484075 -0.001796 -0.000137 0.000006 0.000786 9 C -0.001796 -0.001796 5.135585 0.377502 0.377502 0.377502 10 H 0.000786 -0.000137 0.377502 0.484075 -0.016361 -0.016361 11 H 0.000006 0.000006 0.377502 -0.016361 0.484075 -0.016361 12 H -0.000137 0.000786 0.377502 -0.016361 -0.016361 0.484075 13 C -0.001796 0.001669 -0.032273 -0.001796 -0.001796 0.001669 14 H 0.000006 -0.000029 -0.001796 -0.000137 0.000786 0.000006 15 H 0.000786 0.000006 -0.001796 0.000786 -0.000137 0.000006 16 H -0.000137 0.000006 0.001669 0.000006 0.000006 -0.000029 17 P -0.021450 -0.021450 0.345285 -0.021450 -0.021450 -0.021450 13 14 15 16 17 1 C -0.032273 -0.001796 0.001669 -0.001796 0.345285 2 H -0.001796 0.000786 0.000006 -0.000137 -0.021450 3 H -0.001796 -0.000137 0.000006 0.000786 -0.021450 4 H 0.001669 0.000006 -0.000029 0.000006 -0.021450 5 C -0.032273 0.001669 -0.001796 -0.001796 0.345285 6 H -0.001796 0.000006 -0.000137 0.000786 -0.021450 7 H -0.001796 0.000006 0.000786 -0.000137 -0.021450 8 H 0.001669 -0.000029 0.000006 0.000006 -0.021450 9 C -0.032273 -0.001796 -0.001796 0.001669 0.345285 10 H -0.001796 -0.000137 0.000786 0.000006 -0.021450 11 H -0.001796 0.000786 -0.000137 0.000006 -0.021450 12 H 0.001669 0.000006 0.000006 -0.000029 -0.021450 13 C 5.135585 0.377502 0.377502 0.377502 0.345285 14 H 0.377502 0.484075 -0.016361 -0.016361 -0.021450 15 H 0.377502 -0.016361 0.484075 -0.016361 -0.021450 16 H 0.377502 -0.016361 -0.016361 0.484075 -0.021450 17 P 0.345285 -0.021450 -0.021450 -0.021450 13.151876 Mulliken charges: 1 1 C -0.510786 2 H 0.193230 3 H 0.193230 4 H 0.193230 5 C -0.510786 6 H 0.193230 7 H 0.193230 8 H 0.193230 9 C -0.510786 10 H 0.193230 11 H 0.193230 12 H 0.193230 13 C -0.510786 14 H 0.193230 15 H 0.193230 16 H 0.193230 17 P 0.724387 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068903 5 C 0.068903 9 C 0.068903 13 C 0.068903 17 P 0.724387 APT charges: 1 1 C -0.269939 2 H 0.068716 3 H 0.068716 4 H 0.068716 5 C -0.269939 6 H 0.068716 7 H 0.068716 8 H 0.068716 9 C -0.269939 10 H 0.068716 11 H 0.068716 12 H 0.068716 13 C -0.269939 14 H 0.068716 15 H 0.068716 16 H 0.068716 17 P 1.255171 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063793 5 C -0.063793 9 C -0.063793 13 C -0.063793 17 P 1.255171 Electronic spatial extent (au): = 603.0881 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= -31.2627 YY= -31.2627 ZZ= -31.2627 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= 1.9873 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8382 YYYY= -246.8382 ZZZZ= -246.8382 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3903 XXZZ= -74.3903 YYZZ= -74.3903 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626847165735D+02 E-N=-1.693586537889D+03 KE= 4.978537672398D+02 Symmetry A KE= 2.853335634846D+02 Symmetry B1 KE= 7.084006791840D+01 Symmetry B2 KE= 7.084006791840D+01 Symmetry B3 KE= 7.084006791839D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342810 106.043706 2 (T2)--O -10.376129 15.881643 3 (T2)--O -10.376129 15.881643 4 (T2)--O -10.376129 15.881643 5 (A1)--O -10.376124 15.882451 6 (A1)--O -6.808233 15.682444 7 (T2)--O -4.969776 14.704862 8 (T2)--O -4.969776 14.704862 9 (T2)--O -4.969776 14.704862 10 (A1)--O -0.992778 1.499444 11 (T2)--O -0.890852 1.374186 12 (T2)--O -0.890852 1.374186 13 (T2)--O -0.890852 1.374186 14 (A1)--O -0.733015 1.627490 15 (T2)--O -0.633760 1.029819 16 (T2)--O -0.633760 1.029819 17 (T2)--O -0.633760 1.029819 18 (E)--O -0.602252 0.965624 19 (E)--O -0.602252 0.965624 20 (T1)--O -0.578742 1.048132 21 (T1)--O -0.578742 1.048132 22 (T1)--O -0.578742 1.048132 23 (T2)--O -0.539298 1.381392 24 (T2)--O -0.539298 1.381392 25 (T2)--O -0.539298 1.381392 26 (T2)--V -0.110083 1.504042 27 (T2)--V -0.110083 1.504042 28 (T2)--V -0.110083 1.504042 29 (A1)--V -0.101548 0.893150 30 (A1)--V -0.050923 2.726582 31 (E)--V -0.041328 0.829354 32 (E)--V -0.041328 0.829354 33 (T2)--V -0.038255 0.862960 34 (T2)--V -0.038255 0.862960 35 (T2)--V -0.038255 0.862960 36 (T2)--V 0.006375 1.143444 37 (T2)--V 0.006375 1.143444 38 (T2)--V 0.006375 1.143444 39 (T1)--V 0.025556 1.012279 40 (T1)--V 0.025556 1.012279 41 (T1)--V 0.025556 1.012279 42 (T2)--V 0.197226 1.952357 43 (T2)--V 0.197226 1.952357 44 (T2)--V 0.197226 1.952357 45 (E)--V 0.247612 1.735174 46 (E)--V 0.247612 1.735174 47 (A1)--V 0.296662 1.650265 48 (T2)--V 0.435793 1.925217 49 (T2)--V 0.435793 1.925217 50 (T2)--V 0.435793 1.925217 51 (T2)--V 0.467406 1.878460 52 (T2)--V 0.467406 1.878460 53 (T2)--V 0.467406 1.878460 54 (A1)--V 0.474043 1.859751 55 (E)--V 0.569703 1.890901 56 (E)--V 0.569703 1.890901 57 (T1)--V 0.576956 1.779478 58 (T1)--V 0.576956 1.779478 59 (T1)--V 0.576956 1.779478 60 (T2)--V 0.685452 2.264805 61 (T2)--V 0.685452 2.264805 62 (T2)--V 0.685452 2.264805 63 (T1)--V 0.697337 2.477488 64 (T1)--V 0.697337 2.477488 65 (T1)--V 0.697337 2.477488 66 (A1)--V 0.711032 2.552084 67 (T2)--V 0.716250 2.657955 68 (T2)--V 0.716250 2.657955 69 (T2)--V 0.716250 2.657955 70 (E)--V 0.741070 2.422163 71 (E)--V 0.741070 2.422163 72 (T2)--V 0.816136 2.752867 73 (T2)--V 0.816136 2.752867 74 (T2)--V 0.816136 2.752867 75 (T2)--V 1.095730 2.254651 76 (T2)--V 1.095730 2.254651 77 (T2)--V 1.095730 2.254651 78 (T1)--V 1.228253 2.454550 79 (T1)--V 1.228253 2.454550 80 (T1)--V 1.228253 2.454550 81 (A1)--V 1.238312 2.314822 82 (E)--V 1.307249 2.554028 83 (E)--V 1.307249 2.554028 84 (T2)--V 1.505757 2.729357 85 (T2)--V 1.505757 2.729357 86 (T2)--V 1.505757 2.729357 87 (A1)--V 1.751133 3.728097 88 (T1)--V 1.852323 2.841551 89 (T1)--V 1.852323 2.841551 90 (T1)--V 1.852323 2.841551 91 (A2)--V 1.853305 2.835612 92 (E)--V 1.874351 3.113432 93 (E)--V 1.874351 3.113432 94 (T2)--V 1.880071 3.197188 95 (T2)--V 1.880071 3.197188 96 (T2)--V 1.880071 3.197188 97 (T1)--V 1.932694 3.277269 98 (T1)--V 1.932694 3.277269 99 (T1)--V 1.932694 3.277269 100 (T2)--V 1.965400 3.591759 101 (T2)--V 1.965400 3.591759 102 (T2)--V 1.965400 3.591759 103 (T1)--V 2.146747 3.208456 104 (T1)--V 2.146747 3.208456 105 (T1)--V 2.146747 3.208456 106 (T2)--V 2.191016 3.327839 107 (T2)--V 2.191016 3.327839 108 (T2)--V 2.191016 3.327839 109 (E)--V 2.194000 3.379114 110 (E)--V 2.194000 3.379114 111 (A1)--V 2.419713 3.507234 112 (T2)--V 2.475146 3.540544 113 (T2)--V 2.475146 3.540544 114 (T2)--V 2.475146 3.540544 115 (E)--V 2.611270 3.783856 116 (E)--V 2.611270 3.783856 117 (T1)--V 2.653580 3.780512 118 (T1)--V 2.653580 3.780512 119 (T1)--V 2.653580 3.780512 120 (T2)--V 2.673810 3.825322 121 (T2)--V 2.673810 3.825322 122 (T2)--V 2.673810 3.825322 123 (A1)--V 2.958154 5.190690 124 (T2)--V 3.006410 4.925594 125 (T2)--V 3.006410 4.925594 126 (T2)--V 3.006410 4.925594 127 (T2)--V 3.224534 5.073043 128 (T2)--V 3.224534 5.073043 129 (T2)--V 3.224534 5.073043 130 (E)--V 3.243287 5.075945 131 (E)--V 3.243287 5.075945 132 (T1)--V 3.251533 5.055032 133 (T1)--V 3.251533 5.055032 134 (T1)--V 3.251533 5.055032 135 (A1)--V 3.349881 10.517023 136 (A1)--V 4.262478 9.986783 137 (T2)--V 4.273442 10.005191 138 (T2)--V 4.273442 10.005191 139 (T2)--V 4.273442 10.005191 Total kinetic energy from orbitals= 4.978537672398D+02 Exact polarizability: 60.526 0.000 60.526 0.000 0.000 60.526 Approx polarizability: 83.299 0.000 83.299 0.000 0.000 83.299 ******************************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)3 frequency 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 -10.25528 2 C 1 S Val( 2S) 1.20599 -0.52903 3 C 1 S Ryd( 3S) 0.00141 1.00835 4 C 1 S Ryd( 4S) 0.00001 4.10823 5 C 1 px Val( 2p) 1.28202 -0.31707 6 C 1 px Ryd( 3p) 0.00146 0.49001 7 C 1 py Val( 2p) 1.28202 -0.31707 8 C 1 py Ryd( 3p) 0.00146 0.49001 9 C 1 pz Val( 2p) 1.28202 -0.31707 10 C 1 pz Ryd( 3p) 0.00146 0.49001 11 C 1 dxy Ryd( 3d) 0.00094 2.23934 12 C 1 dxz Ryd( 3d) 0.00094 2.23934 13 C 1 dyz Ryd( 3d) 0.00094 2.23934 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75461 15 C 1 dz2 Ryd( 3d) 0.00010 1.75461 16 H 2 S Val( 1S) 0.70110 -0.07626 17 H 2 S Ryd( 2S) 0.00056 0.49630 18 H 2 px Ryd( 2p) 0.00017 2.37135 19 H 2 py Ryd( 2p) 0.00017 2.37135 20 H 2 pz Ryd( 2p) 0.00014 2.35305 21 H 3 S Val( 1S) 0.70110 -0.07626 22 H 3 S Ryd( 2S) 0.00056 0.49630 23 H 3 px Ryd( 2p) 0.00014 2.35305 24 H 3 py Ryd( 2p) 0.00017 2.37135 25 H 3 pz Ryd( 2p) 0.00017 2.37135 26 H 4 S Val( 1S) 0.70110 -0.07626 27 H 4 S Ryd( 2S) 0.00056 0.49630 28 H 4 px Ryd( 2p) 0.00017 2.37135 29 H 4 py Ryd( 2p) 0.00014 2.35305 30 H 4 pz Ryd( 2p) 0.00017 2.37135 31 C 5 S Cor( 1S) 1.99942 -10.25528 32 C 5 S Val( 2S) 1.20599 -0.52903 33 C 5 S Ryd( 3S) 0.00141 1.00835 34 C 5 S Ryd( 4S) 0.00001 4.10823 35 C 5 px Val( 2p) 1.28202 -0.31707 36 C 5 px Ryd( 3p) 0.00146 0.49001 37 C 5 py Val( 2p) 1.28202 -0.31707 38 C 5 py Ryd( 3p) 0.00146 0.49001 39 C 5 pz Val( 2p) 1.28202 -0.31707 40 C 5 pz Ryd( 3p) 0.00146 0.49001 41 C 5 dxy Ryd( 3d) 0.00094 2.23934 42 C 5 dxz Ryd( 3d) 0.00094 2.23934 43 C 5 dyz Ryd( 3d) 0.00094 2.23934 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75461 45 C 5 dz2 Ryd( 3d) 0.00010 1.75461 46 H 6 S Val( 1S) 0.70110 -0.07626 47 H 6 S Ryd( 2S) 0.00056 0.49630 48 H 6 px Ryd( 2p) 0.00017 2.37135 49 H 6 py Ryd( 2p) 0.00014 2.35305 50 H 6 pz Ryd( 2p) 0.00017 2.37135 51 H 7 S Val( 1S) 0.70110 -0.07626 52 H 7 S Ryd( 2S) 0.00056 0.49630 53 H 7 px Ryd( 2p) 0.00017 2.37135 54 H 7 py Ryd( 2p) 0.00017 2.37135 55 H 7 pz Ryd( 2p) 0.00014 2.35305 56 H 8 S Val( 1S) 0.70110 -0.07626 57 H 8 S Ryd( 2S) 0.00056 0.49630 58 H 8 px Ryd( 2p) 0.00014 2.35305 59 H 8 py Ryd( 2p) 0.00017 2.37135 60 H 8 pz Ryd( 2p) 0.00017 2.37135 61 C 9 S Cor( 1S) 1.99942 -10.25528 62 C 9 S Val( 2S) 1.20599 -0.52903 63 C 9 S Ryd( 3S) 0.00141 1.00835 64 C 9 S Ryd( 4S) 0.00001 4.10823 65 C 9 px Val( 2p) 1.28202 -0.31707 66 C 9 px Ryd( 3p) 0.00146 0.49001 67 C 9 py Val( 2p) 1.28202 -0.31707 68 C 9 py Ryd( 3p) 0.00146 0.49001 69 C 9 pz Val( 2p) 1.28202 -0.31707 70 C 9 pz Ryd( 3p) 0.00146 0.49001 71 C 9 dxy Ryd( 3d) 0.00094 2.23934 72 C 9 dxz Ryd( 3d) 0.00094 2.23934 73 C 9 dyz Ryd( 3d) 0.00094 2.23934 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75461 75 C 9 dz2 Ryd( 3d) 0.00010 1.75461 76 H 10 S Val( 1S) 0.70110 -0.07626 77 H 10 S Ryd( 2S) 0.00056 0.49630 78 H 10 px Ryd( 2p) 0.00014 2.35305 79 H 10 py Ryd( 2p) 0.00017 2.37135 80 H 10 pz Ryd( 2p) 0.00017 2.37135 81 H 11 S Val( 1S) 0.70110 -0.07626 82 H 11 S Ryd( 2S) 0.00056 0.49630 83 H 11 px Ryd( 2p) 0.00017 2.37135 84 H 11 py Ryd( 2p) 0.00014 2.35305 85 H 11 pz Ryd( 2p) 0.00017 2.37135 86 H 12 S Val( 1S) 0.70110 -0.07626 87 H 12 S Ryd( 2S) 0.00056 0.49630 88 H 12 px Ryd( 2p) 0.00017 2.37135 89 H 12 py Ryd( 2p) 0.00017 2.37135 90 H 12 pz Ryd( 2p) 0.00014 2.35305 91 C 13 S Cor( 1S) 1.99942 -10.25528 92 C 13 S Val( 2S) 1.20599 -0.52903 93 C 13 S Ryd( 3S) 0.00141 1.00835 94 C 13 S Ryd( 4S) 0.00001 4.10823 95 C 13 px Val( 2p) 1.28202 -0.31707 96 C 13 px Ryd( 3p) 0.00146 0.49001 97 C 13 py Val( 2p) 1.28202 -0.31707 98 C 13 py Ryd( 3p) 0.00146 0.49001 99 C 13 pz Val( 2p) 1.28202 -0.31707 100 C 13 pz Ryd( 3p) 0.00146 0.49001 101 C 13 dxy Ryd( 3d) 0.00094 2.23934 102 C 13 dxz Ryd( 3d) 0.00094 2.23934 103 C 13 dyz Ryd( 3d) 0.00094 2.23934 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75461 105 C 13 dz2 Ryd( 3d) 0.00010 1.75461 106 H 14 S Val( 1S) 0.70110 -0.07626 107 H 14 S Ryd( 2S) 0.00056 0.49630 108 H 14 px Ryd( 2p) 0.00014 2.35305 109 H 14 py Ryd( 2p) 0.00017 2.37135 110 H 14 pz Ryd( 2p) 0.00017 2.37135 111 H 15 S Val( 1S) 0.70110 -0.07626 112 H 15 S Ryd( 2S) 0.00056 0.49630 113 H 15 px Ryd( 2p) 0.00017 2.37135 114 H 15 py Ryd( 2p) 0.00014 2.35305 115 H 15 pz Ryd( 2p) 0.00017 2.37135 116 H 16 S Val( 1S) 0.70110 -0.07626 117 H 16 S Ryd( 2S) 0.00056 0.49630 118 H 16 px Ryd( 2p) 0.00017 2.37135 119 H 16 py Ryd( 2p) 0.00017 2.37135 120 H 16 pz Ryd( 2p) 0.00014 2.35305 121 P 17 S Cor( 1S) 2.00000 -76.49151 122 P 17 S Cor( 2S) 1.99865 -7.46653 123 P 17 S Val( 3S) 1.03675 -0.56879 124 P 17 S Ryd( 4S) 0.00204 0.50103 125 P 17 S Ryd( 5S) 0.00000 3.25275 126 P 17 px Cor( 2p) 1.99983 -4.96015 127 P 17 px Val( 3p) 0.75050 -0.24745 128 P 17 px Ryd( 4p) 0.00056 0.22886 129 P 17 py Cor( 2p) 1.99983 -4.96015 130 P 17 py Val( 3p) 0.75050 -0.24745 131 P 17 py Ryd( 4p) 0.00056 0.22886 132 P 17 pz Cor( 2p) 1.99983 -4.96015 133 P 17 pz Val( 3p) 0.75050 -0.24745 134 P 17 pz Ryd( 4p) 0.00056 0.22886 135 P 17 dxy Ryd( 3d) 0.01133 0.87838 136 P 17 dxz Ryd( 3d) 0.01133 0.87838 137 P 17 dyz Ryd( 3d) 0.01133 0.87838 138 P 17 dx2y2 Ryd( 3d) 0.00449 0.65136 139 P 17 dz2 Ryd( 3d) 0.00449 0.65136 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 -1.06029 1.99942 5.05205 0.00882 7.06029 H 2 0.29785 0.00000 0.70110 0.00104 0.70215 H 3 0.29785 0.00000 0.70110 0.00104 0.70215 H 4 0.29785 0.00000 0.70110 0.00104 0.70215 C 5 -1.06029 1.99942 5.05205 0.00882 7.06029 H 6 0.29785 0.00000 0.70110 0.00104 0.70215 H 7 0.29785 0.00000 0.70110 0.00104 0.70215 H 8 0.29785 0.00000 0.70110 0.00104 0.70215 C 9 -1.06029 1.99942 5.05205 0.00882 7.06029 H 10 0.29785 0.00000 0.70110 0.00104 0.70215 H 11 0.29785 0.00000 0.70110 0.00104 0.70215 H 12 0.29785 0.00000 0.70110 0.00104 0.70215 C 13 -1.06029 1.99942 5.05205 0.00882 7.06029 H 14 0.29785 0.00000 0.70110 0.00104 0.70215 H 15 0.29785 0.00000 0.70110 0.00104 0.70215 H 16 0.29785 0.00000 0.70110 0.00104 0.70215 P 17 1.66693 9.99813 3.28826 0.04668 13.33307 ======================================================================= * Total * 1.00000 17.99581 31.90970 0.09449 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90970 ( 99.7178% of 32) Natural Minimal Basis 49.90551 ( 99.8110% of 50) Natural Rydberg Basis 0.09449 ( 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 49.72317 0.27683 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 31.72737 ( 99.148% of 32) ================== ============================ Total Lewis 49.72317 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22651 ( 0.453% of 50) Rydberg non-Lewis 0.05032 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27683 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98384) BD ( 1) C 1 - H 2 ( 64.79%) 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 ( 35.21%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 2. (1.98384) BD ( 1) C 1 - H 3 ( 64.79%) 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 ( 35.21%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 3. (1.98384) BD ( 1) C 1 - H 4 ( 64.79%) 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 ( 35.21%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 4. (1.98031) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* 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 ( 40.43%) 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 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98384) BD ( 1) C 5 - H 6 ( 64.79%) 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 ( 35.21%) 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 ( 64.79%) 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 ( 35.21%) 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 ( 64.79%) 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 ( 35.21%) 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 ( 59.57%) 0.7718* 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 ( 40.43%) 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 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98384) BD ( 1) C 9 - H 10 ( 64.79%) 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 ( 35.21%) 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 ( 64.79%) 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 ( 35.21%) 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 ( 64.79%) 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 ( 35.21%) 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 ( 59.57%) 0.7718* 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 ( 40.43%) 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 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 13. (1.98384) BD ( 1) C 13 - H 14 ( 64.79%) 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 ( 35.21%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 14. (1.98384) BD ( 1) C 13 - H 15 ( 64.79%) 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 ( 35.21%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 15. (1.98384) BD ( 1) C 13 - H 16 ( 64.79%) 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 ( 35.21%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 16. (1.98031) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* 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 ( 40.43%) 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 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 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 0.0563 0.0106 0.3465 0.0106 0.3465 0.0106 0.3465 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 0.1433 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 0.2041 -0.0994 -0.1047 0.0021 -0.1433 29. (0.00016) RY*( 4) C 1 s( 23.38%)p 2.42( 56.64%)d 0.85( 19.98%) 0.0000 0.0306 0.4802 0.0477 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( 5.74%)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( 6.68%)d18.57( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.93( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 -0.0988 -0.1670 37. (0.00007) RY*( 2) H 2 s( 4.56%)p20.91( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1670 -0.0988 -0.0988 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.91( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 -0.1670 -0.0988 45. (0.00007) RY*( 2) H 4 s( 4.56%)p20.91( 95.44%) 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 0.0563 -0.0106 -0.3465 -0.0106 -0.3465 0.0106 0.3465 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 -0.1433 -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 0.2041 0.0994 0.1047 0.0021 -0.1433 51. (0.00016) RY*( 4) C 5 s( 23.38%)p 2.42( 56.64%)d 0.85( 19.98%) 0.0000 0.0306 0.4802 0.0477 -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( 5.74%)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( 6.68%)d18.57( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.93( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 0.1670 -0.0988 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.91( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 0.0988 -0.1670 63. (0.00007) RY*( 2) H 7 s( 4.56%)p20.91( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1670 0.0988 -0.0988 67. (0.00007) RY*( 2) H 8 s( 4.56%)p20.91( 95.44%) 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 0.0563 0.0106 0.3465 -0.0106 -0.3465 -0.0106 -0.3465 -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 -0.1433 -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 0.2041 -0.0994 0.1047 -0.0021 0.1433 73. (0.00016) RY*( 4) C 9 s( 23.38%)p 2.42( 56.64%)d 0.85( 19.98%) 0.0000 0.0306 0.4802 0.0477 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( 5.74%)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( 6.68%)d18.57( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.93( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1670 0.0988 0.0988 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.91( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 0.1670 0.0988 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.91( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 0.0988 0.1670 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.91( 95.44%) 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 0.0563 -0.0106 -0.3465 0.0106 0.3465 -0.0106 -0.3465 -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 0.1433 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 0.2041 0.0994 -0.1047 -0.0021 0.1433 95. (0.00016) RY*( 4) C 13 s( 23.38%)p 2.42( 56.64%)d 0.85( 19.98%) 0.0000 0.0306 0.4802 0.0477 -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( 5.74%)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( 6.68%)d18.57( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.93( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1670 -0.0988 0.0988 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.91( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 -0.1670 0.0988 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.91( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 -0.0988 0.1670 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.91( 95.44%) 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%)d37.43( 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 -0.1216 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%)d37.43( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1216 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%)d37.43( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1216 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( 98.53%)d 0.01( 1.47%) 0.0000 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 0.1211 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 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 0.1211 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 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 0.1211 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 ( 35.21%) 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 ( 64.79%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.21%) 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 ( 64.79%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.21%) 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 ( 64.79%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.43%) 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 ( 59.57%) -0.7718* 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 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.21%) 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 ( 64.79%) -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 ( 35.21%) 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 ( 64.79%) -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 ( 35.21%) 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 ( 64.79%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.43%) 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 ( 59.57%) -0.7718* 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 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.21%) 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 ( 64.79%) -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 ( 35.21%) 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 ( 64.79%) -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 ( 35.21%) 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 ( 64.79%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.43%) 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 ( 59.57%) -0.7718* 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 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.21%) 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 ( 64.79%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.21%) 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 ( 64.79%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.21%) 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 ( 64.79%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.43%) 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 ( 59.57%) -0.7718* 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 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 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 2 124.8 45.0 123.8 45.0 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 134.5 54.0 133.4 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 315.5 54.0 316.6 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 14 125.5 45.5 126.0 46.6 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 224.5 126.0 223.4 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 55.2 135.0 56.2 135.0 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 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - 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 /137. BD*( 1) C 13 - H 15 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 /124. BD*( 1) C 1 - H 2 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 /136. BD*( 1) C 13 - H 14 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 /125. BD*( 1) C 1 - H 3 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 /138. BD*( 1) C 13 - H 16 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 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 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 -0.69145 131(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69145 135(v) 3. BD ( 1) C 1 - H 4 1.98384 -0.69145 139(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78621 131(g),135(g),139(g),129(v) 132(v),137(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69145 135(v) 6. BD ( 1) C 5 - H 7 1.98384 -0.69145 127(v) 7. BD ( 1) C 5 - H 8 1.98384 -0.69145 139(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78621 127(g),135(g),139(g),124(v) 133(v),136(v) 9. BD ( 1) C 9 - H 10 1.98384 -0.69145 127(v) 10. BD ( 1) C 9 - H 11 1.98384 -0.69145 131(v) 11. BD ( 1) C 9 - H 12 1.98384 -0.69145 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78621 127(g),131(g),139(g),125(v) 128(v),138(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69145 131(v) 14. BD ( 1) C 13 - H 15 1.98384 -0.69145 127(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69145 135(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78621 127(g),131(g),135(g),126(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25526 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25526 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25526 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25526 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49150 22. CR ( 2) P 17 1.99865 -7.46628 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96015 24. CR ( 4) P 17 1.99983 -4.96015 25. CR ( 5) P 17 1.99983 -4.96015 26. RY*( 1) C 1 0.00114 0.96577 27. RY*( 2) C 1 0.00094 0.65365 28. RY*( 3) C 1 0.00094 0.65365 29. RY*( 4) C 1 0.00016 0.83830 30. RY*( 5) C 1 0.00001 4.05541 31. RY*( 6) C 1 0.00001 2.03302 32. RY*( 7) C 1 0.00001 2.04851 33. RY*( 8) C 1 0.00001 2.05970 34. RY*( 9) C 1 0.00001 1.74779 35. RY*( 10) C 1 0.00001 1.74776 36. RY*( 1) H 2 0.00059 0.56850 37. RY*( 2) H 2 0.00007 2.06283 38. RY*( 3) H 2 0.00005 2.14038 39. RY*( 4) H 2 0.00000 2.81560 40. RY*( 1) H 3 0.00059 0.56850 41. RY*( 2) H 3 0.00007 2.06283 42. RY*( 3) H 3 0.00005 2.14038 43. RY*( 4) H 3 0.00000 2.81560 44. RY*( 1) H 4 0.00059 0.56850 45. RY*( 2) H 4 0.00007 2.06283 46. RY*( 3) H 4 0.00005 2.14038 47. RY*( 4) H 4 0.00000 2.81560 48. RY*( 1) C 5 0.00114 0.96577 49. RY*( 2) C 5 0.00094 0.65365 50. RY*( 3) C 5 0.00094 0.65365 51. RY*( 4) C 5 0.00016 0.83830 52. RY*( 5) C 5 0.00001 4.05541 53. RY*( 6) C 5 0.00001 2.03302 54. RY*( 7) C 5 0.00001 2.04851 55. RY*( 8) C 5 0.00001 2.05970 56. RY*( 9) C 5 0.00001 1.74779 57. RY*( 10) C 5 0.00001 1.74776 58. RY*( 1) H 6 0.00059 0.56850 59. RY*( 2) H 6 0.00007 2.06283 60. RY*( 3) H 6 0.00005 2.14038 61. RY*( 4) H 6 0.00000 2.81560 62. RY*( 1) H 7 0.00059 0.56850 63. RY*( 2) H 7 0.00007 2.06283 64. RY*( 3) H 7 0.00005 2.14038 65. RY*( 4) H 7 0.00000 2.81560 66. RY*( 1) H 8 0.00059 0.56850 67. RY*( 2) H 8 0.00007 2.06283 68. RY*( 3) H 8 0.00005 2.14038 69. RY*( 4) H 8 0.00000 2.81560 70. RY*( 1) C 9 0.00114 0.96577 71. RY*( 2) C 9 0.00094 0.65365 72. RY*( 3) C 9 0.00094 0.65365 73. RY*( 4) C 9 0.00016 0.83830 74. RY*( 5) C 9 0.00001 4.05541 75. RY*( 6) C 9 0.00001 2.03302 76. RY*( 7) C 9 0.00001 2.04851 77. RY*( 8) C 9 0.00001 2.05970 78. RY*( 9) C 9 0.00001 1.74779 79. RY*( 10) C 9 0.00001 1.74776 80. RY*( 1) H 10 0.00059 0.56850 81. RY*( 2) H 10 0.00007 2.06283 82. RY*( 3) H 10 0.00005 2.14038 83. RY*( 4) H 10 0.00000 2.81560 84. RY*( 1) H 11 0.00059 0.56850 85. RY*( 2) H 11 0.00007 2.06283 86. RY*( 3) H 11 0.00005 2.14038 87. RY*( 4) H 11 0.00000 2.81560 88. RY*( 1) H 12 0.00059 0.56850 89. RY*( 2) H 12 0.00007 2.06283 90. RY*( 3) H 12 0.00005 2.14038 91. RY*( 4) H 12 0.00000 2.81560 92. RY*( 1) C 13 0.00114 0.96577 93. RY*( 2) C 13 0.00094 0.65365 94. RY*( 3) C 13 0.00094 0.65365 95. RY*( 4) C 13 0.00016 0.83830 96. RY*( 5) C 13 0.00001 4.05541 97. RY*( 6) C 13 0.00001 2.03302 98. RY*( 7) C 13 0.00001 2.04851 99. RY*( 8) C 13 0.00001 2.05970 100. RY*( 9) C 13 0.00001 1.74779 101. RY*( 10) C 13 0.00001 1.74776 102. RY*( 1) H 14 0.00059 0.56850 103. RY*( 2) H 14 0.00007 2.06283 104. RY*( 3) H 14 0.00005 2.14038 105. RY*( 4) H 14 0.00000 2.81560 106. RY*( 1) H 15 0.00059 0.56850 107. RY*( 2) H 15 0.00007 2.06283 108. RY*( 3) H 15 0.00005 2.14038 109. RY*( 4) H 15 0.00000 2.81560 110. RY*( 1) H 16 0.00059 0.56850 111. RY*( 2) H 16 0.00007 2.06283 112. RY*( 3) H 16 0.00005 2.14038 113. RY*( 4) H 16 0.00000 2.81560 114. RY*( 1) P 17 0.00546 0.85507 115. RY*( 2) P 17 0.00546 0.85507 116. RY*( 3) P 17 0.00546 0.85507 117. RY*( 4) P 17 0.00449 0.65136 118. RY*( 5) P 17 0.00449 0.65136 119. RY*( 6) P 17 0.00204 0.50076 120. RY*( 7) P 17 0.00048 0.22985 121. RY*( 8) P 17 0.00048 0.22985 122. RY*( 9) P 17 0.00048 0.22985 123. RY*( 10) P 17 0.00000 3.25275 124. BD*( 1) C 1 - H 2 0.00439 0.27755 125. BD*( 1) C 1 - H 3 0.00439 0.27755 126. BD*( 1) C 1 - H 4 0.00439 0.27755 127. BD*( 1) C 1 - P 17 0.04344 0.03233 128. BD*( 1) C 5 - H 6 0.00439 0.27755 129. BD*( 1) C 5 - H 7 0.00439 0.27755 130. BD*( 1) C 5 - H 8 0.00439 0.27755 131. BD*( 1) C 5 - P 17 0.04344 0.03233 132. BD*( 1) C 9 - H 10 0.00439 0.27755 133. BD*( 1) C 9 - H 11 0.00439 0.27755 134. BD*( 1) C 9 - H 12 0.00439 0.27755 135. BD*( 1) C 9 - P 17 0.04344 0.03233 136. BD*( 1) C 13 - H 14 0.00439 0.27755 137. BD*( 1) C 13 - H 15 0.00439 0.27755 138. BD*( 1) C 13 - H 16 0.00439 0.27755 139. BD*( 1) C 13 - P 17 0.04344 0.03233 ------------------------------- Total Lewis 49.72317 ( 99.4463%) Valence non-Lewis 0.22651 ( 0.4530%) Rydberg non-Lewis 0.05032 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0015 0.0021 0.0024 50.6420 50.6420 50.6420 Low frequencies --- 186.8233 211.6753 211.6753 Diagonal vibrational polarizability: 3.5447732 3.5447732 3.5447733 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 -- 186.8233 211.6130 211.6130 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0207 0.0271 0.0271 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 -0.01 -0.01 0.02 -0.01 0.01 0.00 2 1 -0.20 0.20 0.00 0.01 -0.02 0.04 -0.30 0.30 0.00 3 1 0.00 -0.20 0.20 -0.02 0.00 0.01 -0.02 -0.28 0.28 4 1 0.20 0.00 -0.20 -0.03 -0.02 0.03 0.28 0.02 -0.28 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 6 1 -0.20 0.00 -0.20 -0.03 -0.02 -0.04 0.28 0.02 0.28 7 1 0.20 -0.20 0.00 0.01 -0.02 -0.04 -0.30 0.30 0.00 8 1 0.00 0.20 0.20 -0.02 0.00 0.00 -0.02 -0.28 -0.29 9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.02 10 1 0.00 0.20 -0.20 0.02 -0.28 0.28 0.02 -0.03 0.03 11 1 0.20 0.00 0.20 -0.28 0.02 -0.28 0.01 -0.02 0.01 12 1 -0.20 -0.20 0.00 0.30 0.30 0.00 0.01 0.01 0.04 13 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 14 1 0.00 -0.20 -0.20 0.02 -0.28 -0.28 0.02 -0.04 -0.04 15 1 -0.20 0.00 0.20 -0.28 0.02 0.28 0.00 -0.02 0.00 16 1 0.20 0.20 0.00 0.30 0.30 0.00 0.02 0.02 -0.04 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 -- 211.6130 226.8166 226.8166 Red. masses -- 1.0255 2.3528 2.3528 Frc consts -- 0.0271 0.0713 0.0713 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 0.00 -0.07 -0.07 0.14 -0.12 0.12 0.00 2 1 0.19 -0.19 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 3 1 -0.03 0.22 -0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.09 4 1 -0.22 0.03 0.21 -0.15 -0.15 0.15 -0.09 0.25 0.09 5 6 0.01 -0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 6 1 0.21 -0.03 0.21 0.15 0.15 0.15 0.09 -0.25 0.09 7 1 -0.18 0.18 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 8 1 0.03 -0.21 -0.21 0.15 0.15 0.15 0.25 -0.09 -0.09 9 6 0.01 0.01 0.00 -0.07 0.07 -0.14 -0.12 -0.12 0.00 10 1 0.03 0.21 -0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.09 11 1 0.21 0.03 0.21 -0.15 0.15 -0.15 -0.09 -0.25 -0.09 12 1 -0.18 -0.18 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 13 6 -0.01 -0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 14 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.09 15 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 0.09 0.25 -0.09 16 1 0.19 0.19 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 17 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 -- 269.9664 269.9664 269.9664 Red. masses -- 2.4728 2.4728 2.4728 Frc consts -- 0.1062 0.1062 0.1062 IR Inten -- 1.8017 1.8017 1.8017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 0.05 -0.03 -0.03 -0.14 -0.11 0.11 0.01 2 1 -0.01 -0.01 0.24 -0.11 -0.09 -0.28 -0.18 0.19 0.01 3 1 -0.19 -0.20 0.06 0.03 0.05 -0.15 -0.32 0.04 -0.13 4 1 -0.20 -0.19 0.06 0.04 0.06 -0.14 -0.05 0.31 0.14 5 6 0.10 0.10 0.06 -0.04 -0.03 0.14 -0.10 0.11 -0.01 6 1 0.20 0.19 0.06 0.03 0.05 0.14 -0.05 0.31 -0.14 7 1 0.00 0.00 0.26 -0.11 -0.09 0.27 -0.18 0.19 -0.01 8 1 0.20 0.20 0.06 0.02 0.04 0.15 -0.31 0.04 0.13 9 6 0.10 -0.10 0.05 0.10 0.11 -0.01 0.03 -0.04 -0.14 10 1 0.20 -0.20 0.06 0.31 0.05 -0.15 -0.05 0.04 -0.14 11 1 0.20 -0.18 0.06 0.04 0.32 0.13 -0.04 0.03 -0.15 12 1 0.01 0.00 0.25 0.19 0.18 -0.02 0.09 -0.11 -0.27 13 6 -0.10 0.10 0.05 0.11 0.10 0.00 0.03 -0.04 0.14 14 1 -0.18 0.20 0.06 0.32 0.04 0.14 -0.05 0.04 0.14 15 1 -0.20 0.20 0.06 0.05 0.31 -0.13 -0.04 0.03 0.15 16 1 0.00 0.01 0.25 0.19 0.18 0.00 0.09 -0.11 0.27 17 15 0.00 0.00 -0.13 -0.09 -0.09 0.00 0.09 -0.09 0.00 10 11 12 A1 T2 T2 Frequencies -- 614.3912 760.4349 760.4349 Red. masses -- 3.8945 3.6099 3.6099 Frc consts -- 0.8662 1.2299 1.2299 IR Inten -- 0.0000 4.3842 4.3842 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 -0.01 -0.02 0.05 0.19 0.19 0.19 2 1 0.14 0.14 0.14 -0.14 -0.14 -0.21 0.20 0.19 0.19 3 1 0.14 0.14 0.14 0.11 0.14 0.02 0.19 0.19 0.20 4 1 0.14 0.14 0.14 0.14 0.11 0.02 0.18 0.17 0.18 5 6 -0.15 -0.15 0.15 0.19 0.19 -0.17 0.04 0.04 -0.10 6 1 -0.14 -0.14 0.14 0.14 0.15 -0.18 0.18 0.15 -0.06 7 1 -0.14 -0.14 0.14 0.23 0.23 -0.24 -0.08 -0.08 0.15 8 1 -0.14 -0.14 0.14 0.14 0.14 -0.18 0.17 0.19 -0.08 9 6 0.15 -0.15 -0.15 0.08 -0.12 -0.06 -0.10 0.04 0.03 10 1 0.14 -0.14 -0.14 0.13 -0.06 -0.17 0.15 -0.09 -0.08 11 1 0.14 -0.14 -0.14 -0.06 0.10 0.02 -0.06 0.15 0.18 12 1 0.14 -0.14 -0.14 0.22 -0.14 -0.23 -0.08 0.19 0.17 13 6 -0.15 0.15 -0.15 -0.12 0.08 -0.06 0.06 -0.11 0.06 14 1 -0.14 0.14 -0.14 0.09 -0.05 0.02 0.17 -0.09 0.20 15 1 -0.14 0.14 -0.14 -0.06 0.13 -0.18 -0.06 0.12 -0.06 16 1 -0.14 0.14 -0.14 -0.14 0.22 -0.23 0.19 -0.09 0.17 17 15 0.00 0.00 0.00 -0.07 -0.08 0.14 -0.11 -0.09 -0.11 13 14 15 T2 T1 T1 Frequencies -- 760.4349 830.6747 830.6747 Red. masses -- 3.6099 1.1719 1.1719 Frc consts -- 1.2299 0.4764 0.4764 IR Inten -- 4.3842 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.01 0.04 0.00 -0.05 0.00 -0.04 0.04 2 1 0.05 -0.08 -0.01 0.12 0.21 0.25 -0.20 -0.10 -0.23 3 1 0.18 0.08 0.15 -0.24 -0.21 -0.10 -0.01 0.10 -0.11 4 1 -0.10 -0.20 -0.17 -0.12 -0.01 0.10 0.20 0.24 0.11 5 6 -0.04 0.04 0.00 0.04 0.00 0.05 0.00 -0.04 -0.04 6 1 -0.10 -0.19 0.16 -0.12 -0.01 -0.10 0.20 0.24 -0.11 7 1 0.07 -0.06 -0.01 0.12 0.21 -0.25 -0.20 -0.10 0.23 8 1 0.18 0.08 -0.16 -0.24 -0.21 0.10 -0.01 0.10 0.11 9 6 0.15 -0.15 -0.18 -0.04 0.00 -0.04 0.00 0.04 -0.05 10 1 0.21 -0.23 -0.16 0.24 -0.20 -0.11 0.01 -0.12 0.10 11 1 0.23 -0.22 -0.17 0.10 0.01 0.11 0.21 -0.24 -0.10 12 1 0.08 -0.08 -0.04 -0.10 0.20 0.23 -0.21 0.12 0.25 13 6 0.14 -0.14 0.17 -0.04 0.00 0.04 0.00 0.04 0.05 14 1 0.21 -0.23 0.15 0.24 -0.20 0.11 0.01 -0.12 -0.10 15 1 0.23 -0.22 0.17 0.10 0.01 -0.11 0.21 -0.24 0.10 16 1 0.06 -0.06 0.02 -0.10 0.20 -0.23 -0.21 0.12 -0.25 17 15 -0.12 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 830.6747 977.1089 977.1089 Red. masses -- 1.1719 1.2965 1.2965 Frc consts -- 0.4764 0.7293 0.7293 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 0.00 -0.06 0.06 0.00 0.03 0.03 -0.07 2 1 -0.11 0.11 0.00 0.10 -0.10 0.00 0.19 0.19 0.26 3 1 -0.24 -0.11 -0.21 0.23 0.11 0.22 -0.13 -0.18 -0.01 4 1 0.11 0.24 0.21 -0.11 -0.23 -0.22 -0.18 -0.13 -0.01 5 6 -0.04 0.04 0.00 0.06 -0.06 0.00 -0.03 -0.03 -0.07 6 1 -0.11 -0.24 0.21 0.11 0.23 -0.22 0.18 0.13 -0.01 7 1 0.11 -0.11 0.00 -0.10 0.10 0.00 -0.19 -0.19 0.26 8 1 0.24 0.11 -0.21 -0.23 -0.11 0.22 0.13 0.18 -0.01 9 6 -0.04 -0.04 0.00 -0.06 -0.06 0.00 0.03 -0.03 0.07 10 1 0.24 -0.11 -0.21 0.23 -0.11 -0.22 -0.13 0.18 0.01 11 1 -0.11 0.24 0.21 -0.11 0.23 0.22 -0.18 0.13 0.01 12 1 0.11 0.11 0.00 0.10 0.10 0.00 0.19 -0.19 -0.26 13 6 0.04 0.04 0.00 0.06 0.06 0.00 -0.03 0.03 0.07 14 1 -0.24 0.11 -0.21 -0.23 0.11 -0.22 0.13 -0.18 0.01 15 1 0.11 -0.24 0.21 0.11 -0.23 0.22 0.18 -0.13 0.01 16 1 -0.11 -0.11 0.00 -0.10 -0.10 0.00 -0.19 0.19 -0.26 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 -- 1013.3148 1013.3148 1013.3148 Red. masses -- 1.5962 1.5962 1.5962 Frc consts -- 0.9657 0.9657 0.9657 IR Inten -- 77.6433 77.6433 77.6433 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 -0.01 -0.01 -0.03 0.08 0.04 0.04 -0.03 2 1 -0.12 0.16 0.02 -0.19 -0.15 -0.23 0.15 0.16 0.21 3 1 -0.28 -0.15 -0.27 0.11 0.19 -0.03 -0.07 -0.12 0.02 4 1 0.10 0.25 0.26 0.23 0.18 0.05 -0.11 -0.05 0.04 5 6 0.07 -0.08 -0.01 0.03 0.01 0.08 0.04 0.04 0.03 6 1 0.16 0.29 -0.26 -0.19 -0.11 -0.03 -0.11 -0.05 -0.04 7 1 -0.17 0.11 0.04 0.14 0.18 -0.22 0.15 0.16 -0.21 8 1 -0.24 -0.09 0.26 -0.18 -0.22 0.05 -0.07 -0.12 -0.02 9 6 0.03 -0.04 0.02 0.03 -0.03 0.08 0.07 0.07 0.00 10 1 -0.03 0.08 -0.04 -0.15 0.22 0.00 -0.27 0.13 0.27 11 1 -0.09 0.05 -0.02 -0.22 0.16 0.01 0.12 -0.26 -0.27 12 1 0.13 -0.12 -0.17 0.19 -0.19 -0.26 -0.13 -0.15 -0.01 13 6 0.04 -0.05 -0.04 -0.02 0.02 0.07 0.07 0.07 0.00 14 1 -0.07 0.14 0.04 0.14 -0.19 0.02 -0.27 0.13 -0.27 15 1 -0.15 0.09 0.02 0.19 -0.13 0.01 0.12 -0.27 0.27 16 1 0.18 -0.17 0.24 -0.14 0.15 -0.20 -0.14 -0.15 0.01 17 15 -0.06 0.07 0.01 -0.01 0.01 -0.09 -0.07 -0.06 0.00 22 23 24 T2 T2 T2 Frequencies -- 1364.6447 1364.6447 1364.6447 Red. masses -- 1.2027 1.2027 1.2027 Frc consts -- 1.3196 1.3196 1.3196 IR Inten -- 21.0578 21.0578 21.0578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 0.03 0.03 0.03 0.05 0.05 0.05 2 1 0.10 0.07 0.20 -0.07 -0.09 -0.19 -0.14 -0.14 -0.32 3 1 0.20 0.09 0.09 -0.19 -0.10 -0.07 -0.32 -0.13 -0.15 4 1 0.10 0.20 0.07 -0.09 -0.19 -0.08 -0.13 -0.32 -0.15 5 6 -0.04 -0.03 0.03 0.05 0.05 -0.05 -0.02 -0.02 0.03 6 1 0.10 0.22 -0.08 -0.14 -0.33 0.15 0.05 0.15 -0.07 7 1 0.11 0.08 -0.22 -0.13 -0.15 0.33 0.07 0.06 -0.14 8 1 0.21 0.09 -0.10 -0.33 -0.15 0.13 0.15 0.05 -0.08 9 6 -0.05 0.04 0.04 -0.02 0.02 0.02 -0.04 0.04 0.05 10 1 0.28 -0.13 -0.12 0.13 -0.07 -0.04 0.29 -0.11 -0.13 11 1 0.13 -0.28 -0.11 0.06 -0.13 -0.06 0.11 -0.29 -0.14 12 1 0.13 -0.11 -0.28 0.04 -0.07 -0.13 0.12 -0.13 -0.28 13 6 -0.05 0.04 -0.04 -0.04 0.05 -0.04 0.03 -0.03 0.03 14 1 0.26 -0.12 0.12 0.27 -0.12 0.11 -0.18 0.06 -0.09 15 1 0.13 -0.27 0.10 0.11 -0.27 0.13 -0.06 0.18 -0.09 16 1 0.12 -0.10 0.27 0.10 -0.13 0.27 -0.08 0.08 -0.18 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 -- 1386.6155 1456.6873 1456.6873 Red. masses -- 1.1858 1.0483 1.0483 Frc consts -- 1.3434 1.3106 1.3106 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 -0.02 0.01 0.01 -0.01 -0.02 0.03 2 1 -0.11 -0.11 -0.24 0.20 -0.15 0.07 0.01 0.13 0.19 3 1 -0.24 -0.11 -0.11 -0.13 -0.05 -0.05 -0.06 0.26 -0.31 4 1 -0.11 -0.24 -0.11 0.20 0.06 -0.15 0.18 -0.13 -0.28 5 6 -0.04 -0.04 0.04 -0.02 0.01 -0.01 -0.01 -0.02 -0.03 6 1 0.11 0.24 -0.11 0.20 0.06 0.15 0.18 -0.13 0.28 7 1 0.11 0.11 -0.24 0.20 -0.15 -0.07 0.01 0.13 -0.19 8 1 0.24 0.11 -0.11 -0.13 -0.05 0.05 -0.06 0.26 0.31 9 6 0.04 -0.04 -0.04 0.02 -0.01 0.03 0.01 0.02 -0.01 10 1 -0.24 0.11 0.11 0.13 0.18 -0.28 0.06 -0.20 0.15 11 1 -0.11 0.24 0.11 -0.26 -0.06 -0.31 -0.05 0.13 0.05 12 1 -0.11 0.11 0.24 -0.13 0.01 0.19 -0.15 -0.20 -0.07 13 6 -0.04 0.04 -0.04 0.02 -0.01 -0.03 0.01 0.02 0.01 14 1 0.24 -0.11 0.11 0.13 0.18 0.28 0.06 -0.20 -0.15 15 1 0.11 -0.24 0.11 -0.26 -0.06 0.31 -0.05 0.13 -0.05 16 1 0.11 -0.11 0.24 -0.13 0.01 -0.19 -0.15 -0.20 0.07 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 -- 1456.6873 1463.6499 1463.6499 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3106 1.3155 1.3155 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 0.02 0.00 -0.01 -0.01 0.02 2 1 -0.25 0.26 0.00 0.25 -0.25 0.00 0.07 0.07 0.17 3 1 0.14 0.18 -0.07 -0.15 -0.18 0.07 -0.08 0.19 -0.25 4 1 -0.18 -0.14 0.07 0.19 0.15 -0.07 0.19 -0.08 -0.25 5 6 -0.02 0.02 0.00 0.02 -0.02 0.00 0.01 0.01 0.02 6 1 0.18 0.14 0.08 -0.19 -0.15 -0.07 -0.19 0.08 -0.25 7 1 0.26 -0.26 0.00 -0.25 0.25 0.00 -0.07 -0.07 0.17 8 1 -0.14 -0.18 -0.07 0.15 0.18 0.07 0.08 -0.19 -0.25 9 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.01 0.01 -0.02 10 1 -0.14 0.18 -0.08 -0.15 0.18 -0.07 -0.08 -0.19 0.25 11 1 0.18 -0.14 0.07 0.19 -0.15 0.07 0.19 0.08 0.25 12 1 0.25 0.26 0.00 0.25 0.25 0.00 0.07 -0.07 -0.17 13 6 0.02 0.02 0.00 0.02 0.02 0.00 0.01 -0.01 -0.02 14 1 0.14 -0.18 -0.07 0.15 -0.18 -0.07 0.08 0.19 0.25 15 1 -0.18 0.14 0.08 -0.19 0.15 0.07 -0.19 -0.08 0.25 16 1 -0.26 -0.26 0.00 -0.25 -0.25 0.00 -0.07 0.07 -0.17 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 -- 1481.8534 1481.8534 1481.8534 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3465 1.3465 1.3465 IR Inten -- 25.4844 25.4844 25.4844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.01 0.00 -0.02 0.01 0.01 -0.02 2 1 0.31 -0.31 0.00 -0.05 -0.03 -0.11 -0.07 -0.08 -0.18 3 1 -0.18 -0.23 0.08 0.08 -0.12 0.18 0.07 -0.19 0.25 4 1 0.23 0.18 -0.08 -0.13 0.07 0.19 -0.18 0.08 0.25 5 6 -0.02 0.02 0.00 0.01 0.00 0.02 -0.01 -0.01 -0.02 6 1 0.22 0.19 0.07 -0.13 0.07 -0.18 0.19 -0.07 0.25 7 1 0.31 -0.31 0.01 -0.05 -0.03 0.11 0.08 0.07 -0.18 8 1 -0.18 -0.23 -0.09 0.08 -0.11 -0.18 -0.08 0.18 0.25 9 6 0.00 0.01 -0.02 0.02 0.02 0.00 -0.01 0.01 -0.02 10 1 -0.07 -0.13 0.18 0.18 -0.23 0.08 -0.08 -0.19 0.25 11 1 0.11 0.08 0.18 -0.23 0.18 -0.08 0.19 0.08 0.25 12 1 0.03 -0.05 -0.11 -0.31 -0.31 0.00 0.08 -0.07 -0.18 13 6 0.00 0.01 0.02 0.02 0.02 0.00 0.01 -0.01 -0.02 14 1 -0.07 -0.13 -0.19 0.19 -0.22 -0.07 0.07 0.19 0.25 15 1 0.12 0.08 -0.19 -0.23 0.18 0.09 -0.18 -0.08 0.25 16 1 0.04 -0.05 0.11 -0.31 -0.31 -0.01 -0.07 0.08 -0.18 17 15 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 34 35 36 T2 T2 T2 Frequencies -- 3064.0951 3064.0951 3064.0951 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7145 5.7145 5.7145 IR Inten -- 4.8645 4.8645 4.8645 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 0.01 0.00 0.01 2 1 0.14 0.14 -0.14 0.24 0.24 -0.25 -0.06 -0.06 0.06 3 1 -0.14 0.14 0.14 -0.25 0.24 0.24 0.06 -0.06 -0.06 4 1 0.14 -0.14 0.14 0.24 -0.25 0.24 -0.06 0.07 -0.06 5 6 0.02 0.02 -0.02 -0.02 -0.02 0.02 0.00 0.00 0.00 6 1 -0.19 0.19 0.19 0.22 -0.22 -0.22 -0.02 0.02 0.02 7 1 -0.19 -0.19 -0.19 0.21 0.21 0.22 -0.02 -0.02 -0.02 8 1 0.19 -0.19 0.19 -0.22 0.22 -0.22 0.02 -0.02 0.02 9 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 0.02 10 1 0.14 0.14 0.14 -0.03 -0.03 -0.03 -0.26 -0.25 -0.25 11 1 -0.14 -0.14 0.14 0.03 0.03 -0.03 0.25 0.26 -0.25 12 1 -0.14 0.14 -0.14 0.03 -0.03 0.03 0.25 -0.25 0.25 13 6 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.02 0.02 -0.02 14 1 -0.19 -0.19 0.19 -0.06 -0.06 0.06 -0.21 -0.21 0.21 15 1 0.19 0.19 0.19 0.05 0.05 0.05 0.21 0.21 0.21 16 1 0.19 -0.19 -0.20 0.06 -0.06 -0.06 0.20 -0.20 -0.21 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 -- 3065.8163 3157.8812 3157.8812 Red. masses -- 1.0333 1.1059 1.1059 Frc consts -- 5.7224 6.4974 6.4974 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 -0.03 0.03 0.00 0.02 0.02 -0.04 2 1 -0.17 -0.17 0.17 -0.01 0.01 0.00 -0.24 -0.24 0.23 3 1 0.17 -0.17 -0.17 0.20 -0.20 -0.21 -0.12 0.12 0.11 4 1 -0.17 0.17 -0.17 0.20 -0.20 0.21 0.12 -0.12 0.11 5 6 -0.01 -0.01 0.01 0.03 -0.03 0.00 -0.02 -0.02 -0.04 6 1 0.17 -0.17 -0.17 -0.20 0.20 0.21 -0.12 0.12 0.11 7 1 0.17 0.17 0.17 0.01 -0.01 0.00 0.24 0.24 0.23 8 1 -0.17 0.17 -0.17 -0.20 0.20 -0.21 0.12 -0.12 0.11 9 6 0.01 -0.01 -0.01 -0.03 -0.03 0.00 0.02 -0.02 0.04 10 1 0.17 0.17 0.17 0.20 0.20 0.21 -0.12 -0.12 -0.11 11 1 -0.17 -0.17 0.17 0.20 0.20 -0.21 0.12 0.12 -0.11 12 1 -0.17 0.17 -0.17 -0.01 -0.01 0.00 -0.24 0.24 -0.23 13 6 -0.01 0.01 -0.01 0.03 0.03 0.00 -0.02 0.02 0.04 14 1 -0.17 -0.17 0.17 -0.20 -0.20 0.21 0.12 0.12 -0.11 15 1 0.17 0.17 0.17 -0.20 -0.20 -0.21 -0.12 -0.12 -0.11 16 1 0.17 -0.17 -0.17 0.01 0.01 0.00 0.24 -0.24 -0.23 17 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 -- 3158.4173 3158.4173 3158.4173 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4875 6.4875 6.4875 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.00 -0.03 0.03 0.03 -0.03 0.00 2 1 -0.22 -0.22 0.21 0.19 0.19 -0.18 0.01 -0.01 0.00 3 1 -0.20 0.21 0.20 -0.01 0.01 0.02 -0.20 0.20 0.21 4 1 0.02 -0.01 0.01 -0.21 0.20 -0.20 -0.20 0.20 -0.21 5 6 0.03 0.00 0.04 0.00 -0.03 -0.03 -0.03 0.03 0.00 6 1 0.02 -0.01 -0.01 -0.21 0.20 0.20 0.20 -0.20 -0.21 7 1 -0.22 -0.22 -0.21 0.19 0.19 0.18 -0.01 0.01 0.00 8 1 -0.20 0.21 -0.20 -0.01 0.01 -0.02 0.20 -0.20 0.21 9 6 -0.03 0.00 -0.03 0.00 0.03 -0.04 -0.03 -0.03 0.00 10 1 0.20 0.21 0.20 0.01 0.02 0.01 0.20 0.20 0.21 11 1 0.01 0.01 -0.02 -0.21 -0.20 0.20 0.20 0.20 -0.21 12 1 0.19 -0.19 0.18 0.22 -0.22 0.21 -0.01 -0.01 0.00 13 6 -0.03 0.00 0.03 0.00 0.03 0.04 0.03 0.03 0.00 14 1 0.20 0.21 -0.20 0.01 0.02 -0.01 -0.20 -0.20 0.21 15 1 0.01 0.01 0.02 -0.21 -0.20 -0.20 -0.20 -0.20 -0.21 16 1 0.19 -0.19 -0.18 0.22 -0.22 -0.21 0.01 0.01 0.00 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 -- 3160.0831 3160.0831 3160.0831 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.4996 6.4996 6.4996 IR Inten -- 3.7115 3.7115 3.7115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.04 0.02 0.02 0.02 0.02 -0.04 2 1 -0.10 -0.09 0.09 0.12 0.13 -0.12 -0.24 -0.24 0.24 3 1 0.13 -0.13 -0.14 0.22 -0.23 -0.23 -0.11 0.12 0.10 4 1 0.23 -0.22 0.23 0.11 -0.11 0.12 0.14 -0.13 0.13 5 6 -0.02 0.04 0.02 -0.04 0.02 -0.02 -0.02 -0.02 -0.04 6 1 0.25 -0.24 -0.25 0.11 -0.11 -0.12 -0.11 0.10 0.10 7 1 -0.14 -0.13 -0.13 0.12 0.13 0.12 0.22 0.23 0.22 8 1 0.12 -0.11 0.13 0.22 -0.23 0.23 0.13 -0.14 0.13 9 6 0.02 0.04 -0.02 -0.04 -0.02 -0.02 -0.02 0.02 -0.04 10 1 -0.12 -0.12 -0.12 0.23 0.24 0.24 0.11 0.12 0.11 11 1 -0.22 -0.21 0.22 0.13 0.13 -0.13 -0.14 -0.13 0.13 12 1 0.11 -0.10 0.10 0.11 -0.12 0.11 0.24 -0.24 0.24 13 6 0.02 0.04 0.02 -0.04 -0.02 0.02 0.02 -0.02 -0.04 14 1 -0.10 -0.10 0.11 0.23 0.24 -0.24 -0.12 -0.13 0.12 15 1 -0.24 -0.23 -0.24 0.12 0.13 0.13 0.11 0.10 0.10 16 1 0.15 -0.14 -0.14 0.11 -0.12 -0.11 -0.22 0.22 0.22 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 -- 545.37339 545.37339 545.37339 X -0.65850 0.00000 0.75258 Y 0.75258 0.00000 0.65850 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) 0.15882 0.15882 0.15882 Rotational constants (GHZ): 3.30918 3.30918 3.30918 Zero-point vibrational energy 402064.4 (Joules/Mol) 96.09569 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.80 304.46 304.46 304.46 326.34 (Kelvin) 326.34 388.42 388.42 388.42 883.97 1094.09 1094.09 1094.09 1195.15 1195.15 1195.15 1405.84 1405.84 1457.93 1457.93 1457.93 1963.42 1963.42 1963.42 1995.03 2095.85 2095.85 2095.85 2105.86 2105.86 2132.05 2132.05 2132.05 4408.54 4408.54 4408.54 4411.02 4543.48 4543.48 4544.25 4544.25 4544.25 4546.65 4546.65 4546.65 Zero-point correction= 0.153138 (Hartree/Particle) Thermal correction to Energy= 0.161496 Thermal correction to Enthalpy= 0.162440 Thermal correction to Gibbs Free Energy= 0.124241 Sum of electronic and zero-point Energies= -500.674034 Sum of electronic and thermal Energies= -500.665676 Sum of electronic and thermal Enthalpies= -500.664732 Sum of electronic and thermal Free Energies= -500.702931 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.340 30.071 80.397 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.648 Vibrational 99.563 24.109 19.309 Vibration 1 0.632 1.858 2.259 Vibration 2 0.643 1.823 2.030 Vibration 3 0.643 1.823 2.030 Vibration 4 0.643 1.823 2.030 Vibration 5 0.650 1.800 1.904 Vibration 6 0.650 1.800 1.904 Vibration 7 0.674 1.728 1.596 Vibration 8 0.674 1.728 1.596 Vibration 9 0.674 1.728 1.596 Vibration 10 0.974 1.001 0.426 Q Log10(Q) Ln(Q) Total Bot 0.713222D-57 -57.146775 -131.585313 Total V=0 0.195781D+14 13.291771 30.605434 Vib (Bot) 0.173787D-68 -68.759983 -158.325711 Vib (Bot) 1 0.107251D+01 0.030401 0.070001 Vib (Bot) 2 0.937974D+00 -0.027809 -0.064033 Vib (Bot) 3 0.937974D+00 -0.027809 -0.064033 Vib (Bot) 4 0.937974D+00 -0.027809 -0.064033 Vib (Bot) 5 0.869562D+00 -0.060700 -0.139766 Vib (Bot) 6 0.869562D+00 -0.060700 -0.139766 Vib (Bot) 7 0.715885D+00 -0.145157 -0.334236 Vib (Bot) 8 0.715885D+00 -0.145157 -0.334236 Vib (Bot) 9 0.715885D+00 -0.145157 -0.334236 Vib (Bot) 10 0.239433D+00 -0.620816 -1.429481 Vib (V=0) 0.477050D+02 1.678563 3.865035 Vib (V=0) 1 0.168333D+01 0.226170 0.520776 Vib (V=0) 2 0.156292D+01 0.193936 0.446555 Vib (V=0) 3 0.156292D+01 0.193936 0.446555 Vib (V=0) 4 0.156292D+01 0.193936 0.446555 Vib (V=0) 5 0.150306D+01 0.176978 0.407506 Vib (V=0) 6 0.150306D+01 0.176978 0.407506 Vib (V=0) 7 0.137321D+01 0.137736 0.317149 Vib (V=0) 8 0.137321D+01 0.137736 0.317149 Vib (V=0) 9 0.137321D+01 0.137736 0.317149 Vib (V=0) 10 0.105437D+01 0.022994 0.052945 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120145D+05 4.079706 9.393870 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220267 0.000220267 0.000220267 2 1 -0.000066632 -0.000066632 -0.000094418 3 1 -0.000094418 -0.000066632 -0.000066632 4 1 -0.000066632 -0.000094418 -0.000066632 5 6 -0.000220267 -0.000220267 0.000220267 6 1 0.000066632 0.000094418 -0.000066632 7 1 0.000066632 0.000066632 -0.000094418 8 1 0.000094418 0.000066632 -0.000066632 9 6 0.000220267 -0.000220267 -0.000220267 10 1 -0.000094418 0.000066632 0.000066632 11 1 -0.000066632 0.000094418 0.000066632 12 1 -0.000066632 0.000066632 0.000094418 13 6 -0.000220267 0.000220267 -0.000220267 14 1 0.000094418 -0.000066632 0.000066632 15 1 0.000066632 -0.000094418 0.000066632 16 1 0.000066632 -0.000066632 0.000094418 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220267 RMS 0.000124911 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 --- 0.00133 0.00177 0.00177 0.00177 0.00439 Eigenvalues --- 0.00439 0.00717 0.00717 0.00717 0.03905 Eigenvalues --- 0.03934 0.03934 0.03934 0.05295 0.05295 Eigenvalues --- 0.05295 0.06243 0.06243 0.09905 0.09905 Eigenvalues --- 0.09905 0.10188 0.10188 0.10188 0.11139 Eigenvalues --- 0.11139 0.16042 0.16042 0.16042 0.20346 Eigenvalues --- 0.35918 0.35918 0.35918 0.56716 0.65123 Eigenvalues --- 0.65123 0.65123 0.72783 0.72783 0.72783 Eigenvalues --- 0.83651 0.83651 0.83651 0.86568 0.86568 Angle between quadratic step and forces= 51.87 degrees. ClnCor: largest displacement from symmetrization is 7.53D-11 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-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 1.98165 0.00022 0.00000 0.00024 0.00024 1.98189 Y1 1.98165 0.00022 0.00000 0.00024 0.00024 1.98189 Z1 1.98165 0.00022 0.00000 0.00024 0.00024 1.98189 X2 3.18128 -0.00007 0.00000 -0.00071 -0.00071 3.18056 Y2 3.18128 -0.00007 0.00000 -0.00071 -0.00071 3.18056 Z2 0.80242 -0.00009 0.00000 -0.00148 -0.00148 0.80094 X3 0.80242 -0.00009 0.00000 -0.00148 -0.00148 0.80094 Y3 3.18128 -0.00007 0.00000 -0.00071 -0.00071 3.18056 Z3 3.18128 -0.00007 0.00000 -0.00071 -0.00071 3.18056 X4 3.18128 -0.00007 0.00000 -0.00071 -0.00071 3.18056 Y4 0.80242 -0.00009 0.00000 -0.00148 -0.00148 0.80094 Z4 3.18128 -0.00007 0.00000 -0.00071 -0.00071 3.18056 X5 -1.98165 -0.00022 0.00000 -0.00024 -0.00024 -1.98189 Y5 -1.98165 -0.00022 0.00000 -0.00024 -0.00024 -1.98189 Z5 1.98165 0.00022 0.00000 0.00024 0.00024 1.98189 X6 -3.18128 0.00007 0.00000 0.00071 0.00071 -3.18056 Y6 -0.80242 0.00009 0.00000 0.00148 0.00148 -0.80094 Z6 3.18128 -0.00007 0.00000 -0.00071 -0.00071 3.18056 X7 -3.18128 0.00007 0.00000 0.00071 0.00071 -3.18056 Y7 -3.18128 0.00007 0.00000 0.00071 0.00071 -3.18056 Z7 0.80242 -0.00009 0.00000 -0.00148 -0.00148 0.80094 X8 -0.80242 0.00009 0.00000 0.00148 0.00148 -0.80094 Y8 -3.18128 0.00007 0.00000 0.00071 0.00071 -3.18056 Z8 3.18128 -0.00007 0.00000 -0.00071 -0.00071 3.18056 X9 1.98165 0.00022 0.00000 0.00024 0.00024 1.98189 Y9 -1.98165 -0.00022 0.00000 -0.00024 -0.00024 -1.98189 Z9 -1.98165 -0.00022 0.00000 -0.00024 -0.00024 -1.98189 X10 0.80242 -0.00009 0.00000 -0.00148 -0.00148 0.80094 Y10 -3.18128 0.00007 0.00000 0.00071 0.00071 -3.18056 Z10 -3.18128 0.00007 0.00000 0.00071 0.00071 -3.18056 X11 3.18128 -0.00007 0.00000 -0.00071 -0.00071 3.18056 Y11 -0.80242 0.00009 0.00000 0.00148 0.00148 -0.80094 Z11 -3.18128 0.00007 0.00000 0.00071 0.00071 -3.18056 X12 3.18128 -0.00007 0.00000 -0.00071 -0.00071 3.18056 Y12 -3.18128 0.00007 0.00000 0.00071 0.00071 -3.18056 Z12 -0.80242 0.00009 0.00000 0.00148 0.00148 -0.80094 X13 -1.98165 -0.00022 0.00000 -0.00024 -0.00024 -1.98189 Y13 1.98165 0.00022 0.00000 0.00024 0.00024 1.98189 Z13 -1.98165 -0.00022 0.00000 -0.00024 -0.00024 -1.98189 X14 -0.80242 0.00009 0.00000 0.00148 0.00148 -0.80094 Y14 3.18128 -0.00007 0.00000 -0.00071 -0.00071 3.18056 Z14 -3.18128 0.00007 0.00000 0.00071 0.00071 -3.18056 X15 -3.18128 0.00007 0.00000 0.00071 0.00071 -3.18056 Y15 0.80242 -0.00009 0.00000 -0.00148 -0.00148 0.80094 Z15 -3.18128 0.00007 0.00000 0.00071 0.00071 -3.18056 X16 -3.18128 0.00007 0.00000 0.00071 0.00071 -3.18056 Y16 3.18128 -0.00007 0.00000 -0.00071 -0.00071 3.18056 Z16 -0.80242 0.00009 0.00000 0.00148 0.00148 -0.80094 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 0.000220 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.001482 0.001800 YES RMS Displacement 0.000877 0.001200 YES Predicted change in Energy=-1.724462D-06 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-030|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| VC2217|09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||p(ch3)3 frequency||1,1|C,1.048645,1.048645,1.048645|H,1.6834 59,1.683459,0.424623|H,0.424623,1.683459,1.683459|H,1.683459,0.424623, 1.683459|C,-1.048645,-1.048645,1.048645|H,-1.683459,-0.424623,1.683459 |H,-1.683459,-1.683459,0.424623|H,-0.424623,-1.683459,1.683459|C,1.048 645,-1.048645,-1.048645|H,0.424623,-1.683459,-1.683459|H,1.683459,-0.4 24623,-1.683459|H,1.683459,-1.683459,-0.424623|C,-1.048645,1.048645,-1 .048645|H,-0.424623,1.683459,-1.683459|H,-1.683459,0.424623,-1.683459| H,-1.683459,1.683459,-0.424623|P,0.,0.,0.||Version=EM64W-G09RevD.01|St ate=1-A1|HF=-500.8271719|RMSD=7.808e-009|RMSF=1.249e-004|ZeroPoint=0.1 531382|Thermal=0.1614959|Dipole=0.,0.,0.|DipoleDeriv=-0.2699393,0.0056 162,0.0056162,0.0056162,-0.2699393,0.0056162,0.0056162,0.0056162,-0.26 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Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 15:57:23 2019.