Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5624. 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 24-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jgh116\2nd year\Computational Labs\MO Computational\2n dyearlab\Project\JGH116_[P(CH3)4]+_FREQ_final.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)4]+ Optimisation + Frequency ----------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04866 1.04866 1.04866 H 1.68305 0.42385 1.68305 H 1.68305 1.68305 0.42385 H 0.42385 1.68305 1.68305 C -1.04866 -1.04866 1.04866 H -1.68305 -0.42385 1.68305 H -1.68305 -1.68305 0.42385 H -0.42385 -1.68305 1.68305 C -1.04866 1.04866 -1.04866 H -0.42385 1.68305 -1.68305 H -1.68305 0.42385 -1.68305 H -1.68305 1.68305 -0.42385 C 1.04866 -1.04866 -1.04866 H 1.68305 -1.68305 -0.42385 H 0.42385 -1.68305 -1.68305 H 1.68305 -0.42385 -1.68305 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 1.048656 1.048656 1.048656 2 1 0 1.683051 0.423850 1.683051 3 1 0 1.683051 1.683051 0.423850 4 1 0 0.423850 1.683051 1.683051 5 6 0 -1.048656 -1.048656 1.048656 6 1 0 -1.683051 -0.423850 1.683051 7 1 0 -1.683051 -1.683051 0.423850 8 1 0 -0.423850 -1.683051 1.683051 9 6 0 -1.048656 1.048656 -1.048656 10 1 0 -0.423850 1.683051 -1.683051 11 1 0 -1.683051 0.423850 -1.683051 12 1 0 -1.683051 1.683051 -0.423850 13 6 0 1.048656 -1.048656 -1.048656 14 1 0 1.683051 -1.683051 -0.423850 15 1 0 0.423850 -1.683051 -1.683051 16 1 0 1.683051 -0.423850 -1.683051 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093296 0.000000 3 H 1.093296 1.780779 0.000000 4 H 1.093296 1.780779 1.780779 0.000000 5 C 2.966047 3.167484 3.913417 3.167484 0.000000 6 H 3.167484 3.471201 4.165965 2.979608 1.093296 7 H 3.913417 4.165965 4.760387 4.165965 1.093296 8 H 3.167484 2.979608 4.165965 3.471201 1.093296 9 C 2.966047 3.913417 3.167484 3.167484 2.966047 10 H 3.167484 4.165965 2.979608 3.471201 3.913417 11 H 3.913417 4.760387 4.165965 4.165965 3.167484 12 H 3.167484 4.165965 3.471201 2.979608 3.167484 13 C 2.966047 3.167484 3.167484 3.913417 2.966047 14 H 3.167484 2.979608 3.471201 4.165965 3.167484 15 H 3.913417 4.165965 4.165965 4.760387 3.167484 16 H 3.167484 3.471201 2.979608 4.165965 3.913417 17 P 1.816325 2.417637 2.417637 2.417637 1.816325 6 7 8 9 10 6 H 0.000000 7 H 1.780779 0.000000 8 H 1.780779 1.780779 0.000000 9 C 3.167484 3.167484 3.913417 0.000000 10 H 4.165965 4.165965 4.760387 1.093296 0.000000 11 H 3.471201 2.979608 4.165965 1.093296 1.780779 12 H 2.979608 3.471201 4.165965 1.093296 1.780779 13 C 3.913417 3.167484 3.167484 2.966047 3.167484 14 H 4.165965 3.471201 2.979608 3.913417 4.165965 15 H 4.165965 2.979608 3.471201 3.167484 3.471201 16 H 4.760387 4.165965 4.165965 3.167484 2.979608 17 P 2.417637 2.417637 2.417637 1.816325 2.417637 11 12 13 14 15 11 H 0.000000 12 H 1.780779 0.000000 13 C 3.167484 3.913417 0.000000 14 H 4.165965 4.760387 1.093296 0.000000 15 H 2.979608 4.165965 1.093296 1.780779 0.000000 16 H 3.471201 4.165965 1.093296 1.780779 1.780779 17 P 2.417637 2.417637 1.816325 2.417637 2.417637 16 17 16 H 0.000000 17 P 2.417637 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 1.048656 1.048656 1.048656 2 1 0 1.683051 0.423850 1.683051 3 1 0 1.683051 1.683051 0.423850 4 1 0 0.423850 1.683051 1.683051 5 6 0 -1.048656 -1.048656 1.048656 6 1 0 -1.683051 -0.423850 1.683051 7 1 0 -1.683051 -1.683051 0.423850 8 1 0 -0.423850 -1.683051 1.683051 9 6 0 -1.048656 1.048656 -1.048656 10 1 0 -0.423850 1.683051 -1.683051 11 1 0 -1.683051 0.423850 -1.683051 12 1 0 -1.683051 1.683051 -0.423850 13 6 0 1.048656 -1.048656 -1.048656 14 1 0 1.683051 -1.683051 -0.423850 15 1 0 0.423850 -1.683051 -1.683051 16 1 0 1.683051 -0.423850 -1.683051 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3097312 3.3097312 3.3097312 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 262.7046791091 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) = -500.827173530 A.U. after 10 cycles NFock= 10 Conv=0.76D-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 0.10552458D+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= 3.20D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.63D-02 3.20D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.76D-04 4.22D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.97D-06 4.90D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.04D-08 2.71D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.43D-11 1.95D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.53D-13 9.87D-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 60.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34269 -10.37616 -10.37616 -10.37616 -10.37615 Alpha occ. eigenvalues -- -6.80814 -4.96968 -4.96968 -4.96968 -0.99284 Alpha occ. eigenvalues -- -0.89089 -0.89089 -0.89089 -0.73286 -0.63384 Alpha occ. eigenvalues -- -0.63384 -0.63384 -0.60238 -0.60238 -0.57886 Alpha occ. eigenvalues -- -0.57886 -0.57886 -0.53921 -0.53921 -0.53921 Alpha virt. eigenvalues -- -0.10999 -0.10999 -0.10999 -0.10169 -0.05092 Alpha virt. eigenvalues -- -0.04121 -0.04121 -0.03838 -0.03838 -0.03838 Alpha virt. eigenvalues -- 0.00630 0.00630 0.00630 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19736 0.19736 0.19736 0.24755 Alpha virt. eigenvalues -- 0.24755 0.29689 0.43559 0.43559 0.43559 Alpha virt. eigenvalues -- 0.46708 0.46708 0.46708 0.47376 0.56962 Alpha virt. eigenvalues -- 0.56962 0.57690 0.57690 0.57690 0.68541 Alpha virt. eigenvalues -- 0.68541 0.68541 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71088 0.71617 0.71617 0.71617 0.74117 Alpha virt. eigenvalues -- 0.74117 0.81631 0.81631 0.81631 1.09594 Alpha virt. eigenvalues -- 1.09594 1.09594 1.22834 1.22834 1.22834 Alpha virt. eigenvalues -- 1.23811 1.30750 1.30750 1.50610 1.50610 Alpha virt. eigenvalues -- 1.50610 1.75134 1.85204 1.85204 1.85204 Alpha virt. eigenvalues -- 1.85303 1.87375 1.87375 1.87952 1.87952 Alpha virt. eigenvalues -- 1.87952 1.93237 1.93237 1.93237 1.96569 Alpha virt. eigenvalues -- 1.96569 1.96569 2.14728 2.14728 2.14728 Alpha virt. eigenvalues -- 2.19180 2.19180 2.19180 2.19482 2.19482 Alpha virt. eigenvalues -- 2.41863 2.47406 2.47406 2.47406 2.61141 Alpha virt. eigenvalues -- 2.61141 2.65371 2.65371 2.65371 2.67383 Alpha virt. eigenvalues -- 2.67383 2.67383 2.95840 3.00678 3.00678 Alpha virt. eigenvalues -- 3.00678 3.22440 3.22440 3.22440 3.24318 Alpha virt. eigenvalues -- 3.24318 3.25125 3.25125 3.25125 3.35000 Alpha virt. eigenvalues -- 4.26258 4.27357 4.27357 4.27357 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34269 -10.37616 -10.37616 -10.37616 -10.37615 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 5 2PZ -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 6 3S 0.00069 -0.00777 -0.00777 -0.00777 -0.00964 7 3PX 0.00004 0.00047 0.00027 0.00027 0.00135 8 3PY 0.00004 0.00027 0.00047 0.00027 0.00135 9 3PZ 0.00004 0.00027 0.00027 0.00047 0.00135 10 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 13 4XY -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 14 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 15 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00005 -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 -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 20 3PZ 0.00003 0.00009 0.00001 0.00006 0.00008 21 3 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 22 2S -0.00033 0.00082 0.00082 0.00157 0.00047 23 3PX 0.00003 0.00006 0.00009 0.00001 0.00008 24 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 25 3PZ -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 26 4 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 27 2S -0.00033 0.00157 0.00082 0.00082 0.00047 28 3PX -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 29 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 30 3PZ 0.00003 0.00001 0.00009 0.00006 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 -0.00016 0.00011 0.00011 35 2PZ -0.00005 0.00011 0.00011 -0.00016 -0.00011 36 3S 0.00069 0.00777 0.00777 -0.00777 -0.00964 37 3PX -0.00004 0.00047 0.00027 -0.00027 -0.00135 38 3PY -0.00004 0.00027 0.00047 -0.00027 -0.00135 39 3PZ 0.00004 -0.00027 -0.00027 0.00047 0.00135 40 4XX -0.00004 0.00447 0.00453 -0.00453 -0.00452 41 4YY -0.00004 0.00453 0.00447 -0.00453 -0.00452 42 4ZZ -0.00004 0.00453 0.00453 -0.00447 -0.00452 43 4XY -0.00008 0.00005 0.00005 -0.00008 -0.00012 44 4XZ 0.00008 -0.00005 -0.00008 0.00005 0.00012 45 4YZ 0.00008 -0.00008 -0.00005 0.00005 0.00012 46 6 H 1S -0.00007 0.00005 0.00009 -0.00005 0.00000 47 2S -0.00033 -0.00082 -0.00157 0.00082 0.00047 48 3PX -0.00003 0.00006 0.00001 -0.00009 -0.00008 49 3PY 0.00001 -0.00007 -0.00010 0.00007 0.00009 50 3PZ 0.00003 -0.00009 -0.00001 0.00006 0.00008 51 7 H 1S -0.00007 0.00005 0.00005 -0.00009 0.00000 52 2S -0.00033 -0.00082 -0.00082 0.00157 0.00047 53 3PX -0.00003 0.00006 0.00009 -0.00001 -0.00008 54 3PY -0.00003 0.00009 0.00006 -0.00001 -0.00008 55 3PZ -0.00001 0.00007 0.00007 -0.00010 -0.00009 56 8 H 1S -0.00007 0.00009 0.00005 -0.00005 0.00000 57 2S -0.00033 -0.00157 -0.00082 0.00082 0.00047 58 3PX 0.00001 -0.00010 -0.00007 0.00007 0.00009 59 3PY -0.00003 0.00001 0.00006 -0.00009 -0.00008 60 3PZ 0.00003 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-0.00058 -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 0.68073 3 2PX 0.71154 4 2PY 0.71154 5 2PZ 0.71154 6 3S 0.69074 7 3PX 0.34129 8 3PY 0.34129 9 3PZ 0.34129 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 0.51539 17 2S 0.27859 18 3PX 0.00442 19 3PY 0.00399 20 3PZ 0.00442 21 3 H 1S 0.51539 22 2S 0.27859 23 3PX 0.00442 24 3PY 0.00442 25 3PZ 0.00399 26 4 H 1S 0.51539 27 2S 0.27859 28 3PX 0.00399 29 3PY 0.00442 30 3PZ 0.00442 31 5 C 1S 1.99197 32 2S 0.68073 33 2PX 0.71154 34 2PY 0.71154 35 2PZ 0.71154 36 3S 0.69074 37 3PX 0.34129 38 3PY 0.34129 39 3PZ 0.34129 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 0.51539 47 2S 0.27859 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51539 52 2S 0.27859 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51539 57 2S 0.27859 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68073 63 2PX 0.71154 64 2PY 0.71154 65 2PZ 0.71154 66 3S 0.69074 67 3PX 0.34129 68 3PY 0.34129 69 3PZ 0.34129 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 0.51539 77 2S 0.27859 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51539 82 2S 0.27859 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51539 87 2S 0.27859 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68073 93 2PX 0.71154 94 2PY 0.71154 95 2PZ 0.71154 96 3S 0.69074 97 3PX 0.34129 98 3PY 0.34129 99 3PZ 0.34129 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 0.51539 107 2S 0.27859 108 3PX 0.00442 109 3PY 0.00442 110 3PZ 0.00399 111 15 H 1S 0.51539 112 2S 0.27859 113 3PX 0.00399 114 3PY 0.00442 115 3PZ 0.00442 116 16 H 1S 0.51539 117 2S 0.27859 118 3PX 0.00442 119 3PY 0.00399 120 3PZ 0.00442 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21029 127 3PX 0.79633 128 3PY 0.79633 129 3PZ 0.79633 130 4S 0.15026 131 4PX 0.13242 132 4PY 0.13242 133 4PZ 0.13242 134 5XX 0.00067 135 5YY 0.00067 136 5ZZ 0.00067 137 5XY 0.05764 138 5XZ 0.05764 139 5YZ 0.05764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135342 0.377536 0.377536 0.377536 -0.032278 -0.001799 2 H 0.377536 0.484066 -0.016325 -0.016325 -0.001799 -0.000138 3 H 0.377536 -0.016325 0.484066 -0.016325 0.001671 0.000006 4 H 0.377536 -0.016325 -0.016325 0.484066 -0.001799 0.000788 5 C -0.032278 -0.001799 0.001671 -0.001799 5.135342 0.377536 6 H -0.001799 -0.000138 0.000006 0.000788 0.377536 0.484066 7 H 0.001671 0.000006 -0.000029 0.000006 0.377536 -0.016325 8 H -0.001799 0.000788 0.000006 -0.000138 0.377536 -0.016325 9 C -0.032278 0.001671 -0.001799 -0.001799 -0.032278 -0.001799 10 H -0.001799 0.000006 0.000788 -0.000138 0.001671 0.000006 11 H 0.001671 -0.000029 0.000006 0.000006 -0.001799 -0.000138 12 H -0.001799 0.000006 -0.000138 0.000788 -0.001799 0.000788 13 C -0.032278 -0.001799 -0.001799 0.001671 -0.032278 0.001671 14 H -0.001799 0.000788 -0.000138 0.000006 -0.001799 0.000006 15 H 0.001671 0.000006 0.000006 -0.000029 -0.001799 0.000006 16 H -0.001799 -0.000138 0.000788 0.000006 0.001671 -0.000029 17 P 0.345131 -0.021516 -0.021516 -0.021516 0.345131 -0.021516 7 8 9 10 11 12 1 C 0.001671 -0.001799 -0.032278 -0.001799 0.001671 -0.001799 2 H 0.000006 0.000788 0.001671 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001799 0.000788 0.000006 -0.000138 4 H 0.000006 -0.000138 -0.001799 -0.000138 0.000006 0.000788 5 C 0.377536 0.377536 -0.032278 0.001671 -0.001799 -0.001799 6 H -0.016325 -0.016325 -0.001799 0.000006 -0.000138 0.000788 7 H 0.484066 -0.016325 -0.001799 0.000006 0.000788 -0.000138 8 H -0.016325 0.484066 0.001671 -0.000029 0.000006 0.000006 9 C -0.001799 0.001671 5.135342 0.377536 0.377536 0.377536 10 H 0.000006 -0.000029 0.377536 0.484066 -0.016325 -0.016325 11 H 0.000788 0.000006 0.377536 -0.016325 0.484066 -0.016325 12 H -0.000138 0.000006 0.377536 -0.016325 -0.016325 0.484066 13 C -0.001799 -0.001799 -0.032278 -0.001799 -0.001799 0.001671 14 H -0.000138 0.000788 0.001671 0.000006 0.000006 -0.000029 15 H 0.000788 -0.000138 -0.001799 -0.000138 0.000788 0.000006 16 H 0.000006 0.000006 -0.001799 0.000788 -0.000138 0.000006 17 P -0.021516 -0.021516 0.345131 -0.021516 -0.021516 -0.021516 13 14 15 16 17 1 C -0.032278 -0.001799 0.001671 -0.001799 0.345131 2 H -0.001799 0.000788 0.000006 -0.000138 -0.021516 3 H -0.001799 -0.000138 0.000006 0.000788 -0.021516 4 H 0.001671 0.000006 -0.000029 0.000006 -0.021516 5 C -0.032278 -0.001799 -0.001799 0.001671 0.345131 6 H 0.001671 0.000006 0.000006 -0.000029 -0.021516 7 H -0.001799 -0.000138 0.000788 0.000006 -0.021516 8 H -0.001799 0.000788 -0.000138 0.000006 -0.021516 9 C -0.032278 0.001671 -0.001799 -0.001799 0.345131 10 H -0.001799 0.000006 -0.000138 0.000788 -0.021516 11 H -0.001799 0.000006 0.000788 -0.000138 -0.021516 12 H 0.001671 -0.000029 0.000006 0.000006 -0.021516 13 C 5.135342 0.377536 0.377536 0.377536 0.345131 14 H 0.377536 0.484066 -0.016325 -0.016325 -0.021516 15 H 0.377536 -0.016325 0.484066 -0.016325 -0.021516 16 H 0.377536 -0.016325 -0.016325 0.484066 -0.021516 17 P 0.345131 -0.021516 -0.021516 -0.021516 13.154182 Mulliken charges: 1 1 C -0.510465 2 H 0.193197 3 H 0.193197 4 H 0.193197 5 C -0.510465 6 H 0.193197 7 H 0.193197 8 H 0.193197 9 C -0.510465 10 H 0.193197 11 H 0.193197 12 H 0.193197 13 C -0.510465 14 H 0.193197 15 H 0.193197 16 H 0.193197 17 P 0.723492 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069127 5 C 0.069127 9 C 0.069127 13 C 0.069127 17 P 0.723492 APT charges: 1 1 C -0.269582 2 H 0.068695 3 H 0.068695 4 H 0.068695 5 C -0.269582 6 H 0.068695 7 H 0.068695 8 H 0.068695 9 C -0.269582 10 H 0.068695 11 H 0.068695 12 H 0.068695 13 C -0.269582 14 H 0.068695 15 H 0.068695 16 H 0.068695 17 P 1.253986 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063497 5 C -0.063497 9 C -0.063497 13 C -0.063497 17 P 1.253986 Electronic spatial extent (au): = 602.9678 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= -31.2714 YY= -31.2714 ZZ= -31.2714 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= 1.9523 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8425 YYYY= -246.8425 ZZZZ= -246.8425 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4195 XXZZ= -74.4195 YYZZ= -74.4195 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.627046791091D+02 E-N=-1.693627418362D+03 KE= 4.978552704028D+02 Symmetry A KE= 2.853341538115D+02 Symmetry B1 KE= 7.084037219709D+01 Symmetry B2 KE= 7.084037219709D+01 Symmetry B3 KE= 7.084037219709D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342692 106.043702 2 (T2)--O -10.376156 15.881644 3 (T2)--O -10.376156 15.881644 4 (T2)--O -10.376156 15.881644 5 (A1)--O -10.376150 15.882449 6 (A1)--O -6.808136 15.682414 7 (T2)--O -4.969677 14.704831 8 (T2)--O -4.969677 14.704831 9 (T2)--O -4.969677 14.704831 10 (A1)--O -0.992837 1.499201 11 (T2)--O -0.890890 1.374257 12 (T2)--O -0.890890 1.374257 13 (T2)--O -0.890890 1.374257 14 (A1)--O -0.732865 1.628034 15 (T2)--O -0.633838 1.029328 16 (T2)--O -0.633838 1.029328 17 (T2)--O -0.633838 1.029328 18 (E)--O -0.602380 0.965639 19 (E)--O -0.602380 0.965639 20 (T1)--O -0.578864 1.048184 21 (T1)--O -0.578864 1.048184 22 (T1)--O -0.578864 1.048184 23 (T2)--O -0.539208 1.381943 24 (T2)--O -0.539208 1.381943 25 (T2)--O -0.539208 1.381943 26 (T2)--V -0.109992 1.504239 27 (T2)--V -0.109992 1.504239 28 (T2)--V -0.109992 1.504239 29 (A1)--V -0.101687 0.892673 30 (A1)--V -0.050924 2.726072 31 (E)--V -0.041207 0.829422 32 (E)--V -0.041207 0.829422 33 (T2)--V -0.038384 0.862657 34 (T2)--V -0.038384 0.862657 35 (T2)--V -0.038384 0.862657 36 (T2)--V 0.006299 1.144111 37 (T2)--V 0.006299 1.144111 38 (T2)--V 0.006299 1.144111 39 (T1)--V 0.025583 1.012155 40 (T1)--V 0.025583 1.012155 41 (T1)--V 0.025583 1.012155 42 (T2)--V 0.197363 1.951280 43 (T2)--V 0.197363 1.951280 44 (T2)--V 0.197363 1.951280 45 (E)--V 0.247551 1.735092 46 (E)--V 0.247551 1.735092 47 (A1)--V 0.296886 1.651224 48 (T2)--V 0.435590 1.925556 49 (T2)--V 0.435590 1.925556 50 (T2)--V 0.435590 1.925556 51 (T2)--V 0.467083 1.878311 52 (T2)--V 0.467083 1.878311 53 (T2)--V 0.467083 1.878311 54 (A1)--V 0.473762 1.860014 55 (E)--V 0.569618 1.890837 56 (E)--V 0.569618 1.890837 57 (T1)--V 0.576899 1.779880 58 (T1)--V 0.576899 1.779880 59 (T1)--V 0.576899 1.779880 60 (T2)--V 0.685406 2.265520 61 (T2)--V 0.685406 2.265520 62 (T2)--V 0.685406 2.265520 63 (T1)--V 0.697381 2.477161 64 (T1)--V 0.697381 2.477161 65 (T1)--V 0.697381 2.477161 66 (A1)--V 0.710883 2.551685 67 (T2)--V 0.716169 2.657382 68 (T2)--V 0.716169 2.657382 69 (T2)--V 0.716169 2.657382 70 (E)--V 0.741170 2.422340 71 (E)--V 0.741170 2.422340 72 (T2)--V 0.816313 2.752805 73 (T2)--V 0.816313 2.752805 74 (T2)--V 0.816313 2.752805 75 (T2)--V 1.095937 2.255237 76 (T2)--V 1.095937 2.255237 77 (T2)--V 1.095937 2.255237 78 (T1)--V 1.228341 2.454733 79 (T1)--V 1.228341 2.454733 80 (T1)--V 1.228341 2.454733 81 (A1)--V 1.238113 2.314278 82 (E)--V 1.307504 2.554436 83 (E)--V 1.307504 2.554436 84 (T2)--V 1.506104 2.729858 85 (T2)--V 1.506104 2.729858 86 (T2)--V 1.506104 2.729858 87 (A1)--V 1.751340 3.728867 88 (T1)--V 1.852043 2.841372 89 (T1)--V 1.852043 2.841372 90 (T1)--V 1.852043 2.841372 91 (A2)--V 1.853028 2.835399 92 (E)--V 1.873754 3.112841 93 (E)--V 1.873754 3.112841 94 (T2)--V 1.879524 3.196113 95 (T2)--V 1.879524 3.196113 96 (T2)--V 1.879524 3.196113 97 (T1)--V 1.932374 3.276412 98 (T1)--V 1.932374 3.276412 99 (T1)--V 1.932374 3.276412 100 (T2)--V 1.965692 3.592634 101 (T2)--V 1.965692 3.592634 102 (T2)--V 1.965692 3.592634 103 (T1)--V 2.147281 3.209627 104 (T1)--V 2.147281 3.209627 105 (T1)--V 2.147281 3.209627 106 (T2)--V 2.191797 3.328899 107 (T2)--V 2.191797 3.328899 108 (T2)--V 2.191797 3.328899 109 (E)--V 2.194818 3.380134 110 (E)--V 2.194818 3.380134 111 (A1)--V 2.418628 3.506220 112 (T2)--V 2.474064 3.539126 113 (T2)--V 2.474064 3.539126 114 (T2)--V 2.474064 3.539126 115 (E)--V 2.611411 3.784055 116 (E)--V 2.611411 3.784055 117 (T1)--V 2.653712 3.780562 118 (T1)--V 2.653712 3.780562 119 (T1)--V 2.653712 3.780562 120 (T2)--V 2.673831 3.825357 121 (T2)--V 2.673831 3.825357 122 (T2)--V 2.673831 3.825357 123 (A1)--V 2.958402 5.191160 124 (T2)--V 3.006778 4.925937 125 (T2)--V 3.006778 4.925937 126 (T2)--V 3.006778 4.925937 127 (T2)--V 3.224398 5.073348 128 (T2)--V 3.224398 5.073348 129 (T2)--V 3.224398 5.073348 130 (E)--V 3.243178 5.076090 131 (E)--V 3.243178 5.076090 132 (T1)--V 3.251252 5.055284 133 (T1)--V 3.251252 5.055284 134 (T1)--V 3.251252 5.055284 135 (A1)--V 3.350001 10.516487 136 (A1)--V 4.262575 9.986353 137 (T2)--V 4.273571 10.005102 138 (T2)--V 4.273571 10.005102 139 (T2)--V 4.273571 10.005102 Total kinetic energy from orbitals= 4.978552704028D+02 Exact polarizability: 60.517 0.000 60.517 0.000 0.000 60.517 Approx polarizability: 83.301 0.000 83.301 0.000 0.000 83.301 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [P(CH3)4]+ Optimisation + 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 -10.25529 2 C 1 S Val( 2S) 1.20596 -0.52906 3 C 1 S Ryd( 3S) 0.00142 1.00816 4 C 1 S Ryd( 4S) 0.00001 4.10833 5 C 1 px Val( 2p) 1.28194 -0.31708 6 C 1 px Ryd( 3p) 0.00146 0.48986 7 C 1 py Val( 2p) 1.28194 -0.31708 8 C 1 py Ryd( 3p) 0.00146 0.48986 9 C 1 pz Val( 2p) 1.28194 -0.31708 10 C 1 pz Ryd( 3p) 0.00146 0.48986 11 C 1 dxy Ryd( 3d) 0.00094 2.23938 12 C 1 dxz Ryd( 3d) 0.00094 2.23938 13 C 1 dyz Ryd( 3d) 0.00094 2.23938 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75464 15 C 1 dz2 Ryd( 3d) 0.00010 1.75464 16 H 2 S Val( 1S) 0.70119 -0.07632 17 H 2 S Ryd( 2S) 0.00056 0.49634 18 H 2 px Ryd( 2p) 0.00017 2.37109 19 H 2 py Ryd( 2p) 0.00014 2.35350 20 H 2 pz Ryd( 2p) 0.00017 2.37109 21 H 3 S Val( 1S) 0.70119 -0.07632 22 H 3 S Ryd( 2S) 0.00056 0.49634 23 H 3 px Ryd( 2p) 0.00017 2.37109 24 H 3 py Ryd( 2p) 0.00017 2.37109 25 H 3 pz Ryd( 2p) 0.00014 2.35350 26 H 4 S Val( 1S) 0.70119 -0.07632 27 H 4 S Ryd( 2S) 0.00056 0.49634 28 H 4 px Ryd( 2p) 0.00014 2.35350 29 H 4 py Ryd( 2p) 0.00017 2.37109 30 H 4 pz Ryd( 2p) 0.00017 2.37109 31 C 5 S Cor( 1S) 1.99942 -10.25529 32 C 5 S Val( 2S) 1.20596 -0.52906 33 C 5 S Ryd( 3S) 0.00142 1.00816 34 C 5 S Ryd( 4S) 0.00001 4.10833 35 C 5 px Val( 2p) 1.28194 -0.31708 36 C 5 px Ryd( 3p) 0.00146 0.48986 37 C 5 py Val( 2p) 1.28194 -0.31708 38 C 5 py Ryd( 3p) 0.00146 0.48986 39 C 5 pz Val( 2p) 1.28194 -0.31708 40 C 5 pz Ryd( 3p) 0.00146 0.48986 41 C 5 dxy Ryd( 3d) 0.00094 2.23938 42 C 5 dxz Ryd( 3d) 0.00094 2.23938 43 C 5 dyz Ryd( 3d) 0.00094 2.23938 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75464 45 C 5 dz2 Ryd( 3d) 0.00010 1.75464 46 H 6 S Val( 1S) 0.70119 -0.07632 47 H 6 S Ryd( 2S) 0.00056 0.49634 48 H 6 px Ryd( 2p) 0.00017 2.37109 49 H 6 py Ryd( 2p) 0.00014 2.35350 50 H 6 pz Ryd( 2p) 0.00017 2.37109 51 H 7 S Val( 1S) 0.70119 -0.07632 52 H 7 S Ryd( 2S) 0.00056 0.49634 53 H 7 px Ryd( 2p) 0.00017 2.37109 54 H 7 py Ryd( 2p) 0.00017 2.37109 55 H 7 pz Ryd( 2p) 0.00014 2.35350 56 H 8 S Val( 1S) 0.70119 -0.07632 57 H 8 S Ryd( 2S) 0.00056 0.49634 58 H 8 px Ryd( 2p) 0.00014 2.35350 59 H 8 py Ryd( 2p) 0.00017 2.37109 60 H 8 pz Ryd( 2p) 0.00017 2.37109 61 C 9 S Cor( 1S) 1.99942 -10.25529 62 C 9 S Val( 2S) 1.20596 -0.52906 63 C 9 S Ryd( 3S) 0.00142 1.00816 64 C 9 S Ryd( 4S) 0.00001 4.10833 65 C 9 px Val( 2p) 1.28194 -0.31708 66 C 9 px Ryd( 3p) 0.00146 0.48986 67 C 9 py Val( 2p) 1.28194 -0.31708 68 C 9 py Ryd( 3p) 0.00146 0.48986 69 C 9 pz Val( 2p) 1.28194 -0.31708 70 C 9 pz Ryd( 3p) 0.00146 0.48986 71 C 9 dxy Ryd( 3d) 0.00094 2.23938 72 C 9 dxz Ryd( 3d) 0.00094 2.23938 73 C 9 dyz Ryd( 3d) 0.00094 2.23938 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75464 75 C 9 dz2 Ryd( 3d) 0.00010 1.75464 76 H 10 S Val( 1S) 0.70119 -0.07632 77 H 10 S Ryd( 2S) 0.00056 0.49634 78 H 10 px Ryd( 2p) 0.00014 2.35350 79 H 10 py Ryd( 2p) 0.00017 2.37109 80 H 10 pz Ryd( 2p) 0.00017 2.37109 81 H 11 S Val( 1S) 0.70119 -0.07632 82 H 11 S Ryd( 2S) 0.00056 0.49634 83 H 11 px Ryd( 2p) 0.00017 2.37109 84 H 11 py Ryd( 2p) 0.00014 2.35350 85 H 11 pz Ryd( 2p) 0.00017 2.37109 86 H 12 S Val( 1S) 0.70119 -0.07632 87 H 12 S Ryd( 2S) 0.00056 0.49634 88 H 12 px Ryd( 2p) 0.00017 2.37109 89 H 12 py Ryd( 2p) 0.00017 2.37109 90 H 12 pz Ryd( 2p) 0.00014 2.35350 91 C 13 S Cor( 1S) 1.99942 -10.25529 92 C 13 S Val( 2S) 1.20596 -0.52906 93 C 13 S Ryd( 3S) 0.00142 1.00816 94 C 13 S Ryd( 4S) 0.00001 4.10833 95 C 13 px Val( 2p) 1.28194 -0.31708 96 C 13 px Ryd( 3p) 0.00146 0.48986 97 C 13 py Val( 2p) 1.28194 -0.31708 98 C 13 py Ryd( 3p) 0.00146 0.48986 99 C 13 pz Val( 2p) 1.28194 -0.31708 100 C 13 pz Ryd( 3p) 0.00146 0.48986 101 C 13 dxy Ryd( 3d) 0.00094 2.23938 102 C 13 dxz Ryd( 3d) 0.00094 2.23938 103 C 13 dyz Ryd( 3d) 0.00094 2.23938 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75464 105 C 13 dz2 Ryd( 3d) 0.00010 1.75464 106 H 14 S Val( 1S) 0.70119 -0.07632 107 H 14 S Ryd( 2S) 0.00056 0.49634 108 H 14 px Ryd( 2p) 0.00017 2.37109 109 H 14 py Ryd( 2p) 0.00017 2.37109 110 H 14 pz Ryd( 2p) 0.00014 2.35350 111 H 15 S Val( 1S) 0.70119 -0.07632 112 H 15 S Ryd( 2S) 0.00056 0.49634 113 H 15 px Ryd( 2p) 0.00014 2.35350 114 H 15 py Ryd( 2p) 0.00017 2.37109 115 H 15 pz Ryd( 2p) 0.00017 2.37109 116 H 16 S Val( 1S) 0.70119 -0.07632 117 H 16 S Ryd( 2S) 0.00056 0.49634 118 H 16 px Ryd( 2p) 0.00017 2.37109 119 H 16 py Ryd( 2p) 0.00014 2.35350 120 H 16 pz Ryd( 2p) 0.00017 2.37109 121 P 17 S Cor( 1S) 2.00000 -76.49143 122 P 17 S Cor( 2S) 1.99865 -7.46642 123 P 17 S Val( 3S) 1.03682 -0.56879 124 P 17 S Ryd( 4S) 0.00204 0.50138 125 P 17 S Ryd( 5S) 0.00000 3.25285 126 P 17 px Cor( 2p) 1.99983 -4.96005 127 P 17 px Val( 3p) 0.75049 -0.24747 128 P 17 px Ryd( 4p) 0.00055 0.22899 129 P 17 py Cor( 2p) 1.99983 -4.96005 130 P 17 py Val( 3p) 0.75049 -0.24747 131 P 17 py Ryd( 4p) 0.00055 0.22899 132 P 17 pz Cor( 2p) 1.99983 -4.96005 133 P 17 pz Val( 3p) 0.75049 -0.24747 134 P 17 pz Ryd( 4p) 0.00055 0.22899 135 P 17 dxy Ryd( 3d) 0.01133 0.87859 136 P 17 dxz Ryd( 3d) 0.01133 0.87859 137 P 17 dyz Ryd( 3d) 0.01133 0.87859 138 P 17 dx2y2 Ryd( 3d) 0.00449 0.65140 139 P 17 dz2 Ryd( 3d) 0.00449 0.65140 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 -1.06003 1.99942 5.05178 0.00884 7.06003 H 2 0.29777 0.00000 0.70119 0.00105 0.70223 H 3 0.29777 0.00000 0.70119 0.00105 0.70223 H 4 0.29777 0.00000 0.70119 0.00105 0.70223 C 5 -1.06003 1.99942 5.05178 0.00884 7.06003 H 6 0.29777 0.00000 0.70119 0.00105 0.70223 H 7 0.29777 0.00000 0.70119 0.00105 0.70223 H 8 0.29777 0.00000 0.70119 0.00105 0.70223 C 9 -1.06003 1.99942 5.05178 0.00884 7.06003 H 10 0.29777 0.00000 0.70119 0.00105 0.70223 H 11 0.29777 0.00000 0.70119 0.00105 0.70223 H 12 0.29777 0.00000 0.70119 0.00105 0.70223 C 13 -1.06003 1.99942 5.05178 0.00884 7.06003 H 14 0.29777 0.00000 0.70119 0.00105 0.70223 H 15 0.29777 0.00000 0.70119 0.00105 0.70223 H 16 0.29777 0.00000 0.70119 0.00105 0.70223 P 17 1.66691 9.99814 3.28828 0.04667 13.33309 ======================================================================= * Total * 1.00000 17.99581 31.90962 0.09457 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90962 ( 99.7176% of 32) Natural Minimal Basis 49.90543 ( 99.8109% of 50) Natural Rydberg Basis 0.09457 ( 0.1891% 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 49.72305 0.27695 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 31.72724 ( 99.148% of 32) ================== ============================ Total Lewis 49.72305 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22660 ( 0.453% of 50) Rydberg non-Lewis 0.05035 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27695 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98384) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.5005 0.0117 -0.4992 0.0144 0.5005 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 2. (1.98384) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.5005 0.0117 0.5005 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 3. (1.98384) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.4992 0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.08%) 0.0002 0.5019 0.0172 -0.0020 -0.4989 0.0092 -0.4989 0.0092 -0.4989 0.0092 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 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.5005 -0.0117 0.4992 -0.0144 0.5005 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98384) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.5005 -0.0117 -0.5005 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98384) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.4992 -0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.08%) 0.0002 0.5019 0.0172 -0.0020 0.4989 -0.0092 0.4989 -0.0092 -0.4989 0.0092 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 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.4992 -0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 10. (1.98384) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.5005 -0.0117 -0.4992 0.0144 -0.5005 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 11. (1.98384) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.5005 -0.0117 0.5005 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.08%) 0.0002 0.5019 0.0172 -0.0020 0.4989 -0.0092 -0.4989 0.0092 0.4989 -0.0092 -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 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.5005 0.0117 -0.5005 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (1.98384) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.4992 0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 15. (1.98384) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.5005 0.0117 0.4992 -0.0144 -0.5005 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.08%) 0.0002 0.5019 0.0172 -0.0020 -0.4989 0.0092 0.4989 -0.0092 0.4989 -0.0092 -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( 61.18%)p 0.59( 36.04%)d 0.05( 2.78%) 0.0000 -0.0233 0.7798 0.0564 0.0107 0.3464 0.0107 0.3464 0.0107 0.3464 0.0962 0.0962 0.0962 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 -0.0001 -0.0118 -0.0031 0.1784 -0.1753 0.1433 0.0022 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2042 -0.0995 -0.1048 0.0022 -0.1433 29. (0.00016) RY*( 4) C 1 s( 23.39%)p 2.42( 56.68%)d 0.85( 19.93%) 0.0000 0.0307 0.4803 0.0478 0.0164 -0.4344 0.0164 -0.4344 0.0164 -0.4344 0.2577 0.2577 0.2577 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( 5.72%)p 1.18( 6.75%)d15.30( 87.53%) 32. (0.00001) RY*( 7) C 1 s( 5.16%)p 1.30( 6.71%)d17.09( 88.13%) 33. (0.00001) RY*( 8) C 1 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.94( 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9757 -0.0993 -0.1680 -0.0993 37. (0.00007) RY*( 2) H 2 s( 4.61%)p20.67( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9757 -0.0993 -0.0993 -0.1680 41. (0.00007) RY*( 2) H 3 s( 4.61%)p20.67( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9757 -0.1680 -0.0993 -0.0993 45. (0.00007) RY*( 2) H 4 s( 4.61%)p20.67( 95.39%) 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( 61.18%)p 0.59( 36.04%)d 0.05( 2.78%) 0.0000 -0.0233 0.7798 0.0564 -0.0107 -0.3464 -0.0107 -0.3464 0.0107 0.3464 0.0962 -0.0962 -0.0962 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 0.0001 0.0118 0.0031 0.1784 -0.1753 -0.1433 -0.0022 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7817 0.2042 0.0995 0.1048 0.0022 -0.1433 51. (0.00016) RY*( 4) C 5 s( 23.39%)p 2.42( 56.68%)d 0.85( 19.93%) 0.0000 0.0307 0.4803 0.0478 -0.0164 0.4344 -0.0164 0.4344 0.0164 -0.4344 0.2577 -0.2577 -0.2577 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( 5.72%)p 1.18( 6.75%)d15.30( 87.53%) 54. (0.00001) RY*( 7) C 5 s( 5.16%)p 1.30( 6.71%)d17.09( 88.13%) 55. (0.00001) RY*( 8) C 5 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.94( 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9757 0.0993 0.1680 -0.0993 59. (0.00007) RY*( 2) H 6 s( 4.61%)p20.67( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9757 0.0993 0.0993 -0.1680 63. (0.00007) RY*( 2) H 7 s( 4.61%)p20.67( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9757 0.1680 0.0993 -0.0993 67. (0.00007) RY*( 2) H 8 s( 4.61%)p20.67( 95.39%) 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( 61.18%)p 0.59( 36.04%)d 0.05( 2.78%) 0.0000 -0.0233 0.7798 0.0564 -0.0107 -0.3464 0.0107 0.3464 -0.0107 -0.3464 -0.0962 0.0962 -0.0962 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 0.0001 0.0118 0.0031 0.1784 0.1753 0.1433 0.0022 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7817 0.2042 0.0995 -0.1048 -0.0022 0.1433 73. (0.00016) RY*( 4) C 9 s( 23.39%)p 2.42( 56.68%)d 0.85( 19.93%) 0.0000 0.0307 0.4803 0.0478 -0.0164 0.4344 0.0164 -0.4344 -0.0164 0.4344 -0.2577 0.2577 -0.2577 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( 5.72%)p 1.18( 6.75%)d15.30( 87.53%) 76. (0.00001) RY*( 7) C 9 s( 5.16%)p 1.30( 6.71%)d17.09( 88.13%) 77. (0.00001) RY*( 8) C 9 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.94( 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9757 0.1680 -0.0993 0.0993 81. (0.00007) RY*( 2) H 10 s( 4.61%)p20.67( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9757 0.0993 -0.1680 0.0993 85. (0.00007) RY*( 2) H 11 s( 4.61%)p20.67( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9757 0.0993 -0.0993 0.1680 89. (0.00007) RY*( 2) H 12 s( 4.61%)p20.67( 95.39%) 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( 61.18%)p 0.59( 36.04%)d 0.05( 2.78%) 0.0000 -0.0233 0.7798 0.0564 0.0107 0.3464 -0.0107 -0.3464 -0.0107 -0.3464 -0.0962 -0.0962 0.0962 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 -0.0001 -0.0118 -0.0031 0.1784 0.1753 -0.1433 -0.0022 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2042 -0.0995 0.1048 -0.0022 0.1433 95. (0.00016) RY*( 4) C 13 s( 23.39%)p 2.42( 56.68%)d 0.85( 19.93%) 0.0000 0.0307 0.4803 0.0478 0.0164 -0.4344 -0.0164 0.4344 -0.0164 0.4344 -0.2577 -0.2577 0.2577 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( 5.72%)p 1.18( 6.75%)d15.30( 87.53%) 98. (0.00001) RY*( 7) C 13 s( 5.16%)p 1.30( 6.71%)d17.09( 88.13%) 99. (0.00001) RY*( 8) C 13 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.94( 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9757 -0.0993 0.0993 0.1680 103. (0.00007) RY*( 2) H 14 s( 4.61%)p20.67( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9757 -0.1680 0.0993 0.0993 107. (0.00007) RY*( 2) H 15 s( 4.61%)p20.67( 95.39%) 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( 95.21%)p 0.05( 4.79%) -0.0018 0.9757 -0.0993 0.1680 0.0993 111. (0.00007) RY*( 2) H 16 s( 4.61%)p20.67( 95.39%) 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( 2.58%)d37.81( 97.42%) 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 -0.1206 0.9870 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.58%)d37.81( 97.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1206 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.58%)d37.81( 97.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9870 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. (0.00205) 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( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.1200 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1200 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.0000 0.0000 0.0000 0.0000 0.1200 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.5005 -0.0117 0.4992 -0.0144 -0.5005 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.5005 -0.0117 -0.5005 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.4992 -0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 127. (0.04347) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.08%) -0.0002 -0.5019 -0.0172 0.0020 0.4989 -0.0092 0.4989 -0.0092 0.4989 -0.0092 -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 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.5005 0.0117 -0.4992 0.0144 -0.5005 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.5005 0.0117 0.5005 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.4992 0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04347) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.08%) -0.0002 -0.5019 -0.0172 0.0020 -0.4989 0.0092 -0.4989 0.0092 0.4989 -0.0092 -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 ( 35.22%) 0.5935* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.4992 0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5935* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.5005 0.0117 0.4992 -0.0144 0.5005 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5935* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.5005 0.0117 -0.5005 -0.0117 -0.4992 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 135. (0.04347) BD*( 1) C 9 - P 17 ( 40.43%) 0.6358* C 9 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.08%) -0.0002 -0.5019 -0.0172 0.0020 -0.4989 0.0092 0.4989 -0.0092 -0.4989 0.0092 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 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.5005 -0.0117 0.5005 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.4992 -0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.5005 -0.0117 -0.4992 0.0144 0.5005 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 139. (0.04347) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.08%) -0.0002 -0.5019 -0.0172 0.0020 0.4989 -0.0092 -0.4989 0.0092 -0.4989 0.0092 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 54.5 315.4 54.0 316.6 1.1 -- -- -- 2. BD ( 1) C 1 - H 3 124.9 45.0 123.8 45.0 1.1 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 134.6 54.0 133.4 1.1 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.4 54.0 136.6 1.1 -- -- -- 6. BD ( 1) C 5 - H 7 124.9 225.0 123.8 225.0 1.1 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.6 54.0 313.4 1.1 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.4 126.0 46.6 1.1 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.6 126.0 223.4 1.1 -- -- -- 11. BD ( 1) C 9 - H 12 55.1 135.0 56.2 135.0 1.1 -- -- -- 13. BD ( 1) C 13 - H 14 55.1 315.0 56.2 315.0 1.1 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 225.4 126.0 226.6 1.1 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 44.6 126.0 43.4 1.1 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - 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 /133. BD*( 1) C 9 - H 11 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 /139. BD*( 1) C 13 - 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 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /125. BD*( 1) C 1 - H 3 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 /132. BD*( 1) C 9 - H 10 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 /138. BD*( 1) C 13 - H 16 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 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - 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 /128. BD*( 1) C 5 - H 6 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 -0.69154 135(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69154 131(v) 3. BD ( 1) C 1 - H 4 1.98384 -0.69154 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78610 131(g),135(g),139(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69154 139(v) 6. BD ( 1) C 5 - H 7 1.98384 -0.69154 127(v) 7. BD ( 1) C 5 - H 8 1.98384 -0.69154 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78610 127(g),135(g),139(g),125(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98384 -0.69154 131(v) 10. BD ( 1) C 9 - H 11 1.98384 -0.69154 127(v) 11. BD ( 1) C 9 - H 12 1.98384 -0.69154 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78610 127(g),131(g),139(g),124(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69154 135(v) 14. BD ( 1) C 13 - H 15 1.98384 -0.69154 127(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69154 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78610 127(g),131(g),135(g),126(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25528 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25528 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25528 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25528 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49142 22. CR ( 2) P 17 1.99865 -7.46617 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96006 24. CR ( 4) P 17 1.99983 -4.96006 25. CR ( 5) P 17 1.99983 -4.96006 26. RY*( 1) C 1 0.00114 0.96603 27. RY*( 2) C 1 0.00094 0.65361 28. RY*( 3) C 1 0.00094 0.65361 29. RY*( 4) C 1 0.00016 0.83736 30. RY*( 5) C 1 0.00001 4.05545 31. RY*( 6) C 1 0.00001 2.03317 32. RY*( 7) C 1 0.00001 2.04855 33. RY*( 8) C 1 0.00001 2.05963 34. RY*( 9) C 1 0.00001 1.74791 35. RY*( 10) C 1 0.00001 1.74788 36. RY*( 1) H 2 0.00059 0.56924 37. RY*( 2) H 2 0.00007 2.06226 38. RY*( 3) H 2 0.00005 2.14038 39. RY*( 4) H 2 0.00000 2.81540 40. RY*( 1) H 3 0.00059 0.56924 41. RY*( 2) H 3 0.00007 2.06226 42. RY*( 3) H 3 0.00005 2.14038 43. RY*( 4) H 3 0.00000 2.81540 44. RY*( 1) H 4 0.00059 0.56924 45. RY*( 2) H 4 0.00007 2.06226 46. RY*( 3) H 4 0.00005 2.14038 47. RY*( 4) H 4 0.00000 2.81540 48. RY*( 1) C 5 0.00114 0.96603 49. RY*( 2) C 5 0.00094 0.65361 50. RY*( 3) C 5 0.00094 0.65361 51. RY*( 4) C 5 0.00016 0.83736 52. RY*( 5) C 5 0.00001 4.05545 53. RY*( 6) C 5 0.00001 2.03317 54. RY*( 7) C 5 0.00001 2.04855 55. RY*( 8) C 5 0.00001 2.05963 56. RY*( 9) C 5 0.00001 1.74791 57. RY*( 10) C 5 0.00001 1.74788 58. RY*( 1) H 6 0.00059 0.56924 59. RY*( 2) H 6 0.00007 2.06226 60. RY*( 3) H 6 0.00005 2.14038 61. RY*( 4) H 6 0.00000 2.81540 62. RY*( 1) H 7 0.00059 0.56924 63. RY*( 2) H 7 0.00007 2.06226 64. RY*( 3) H 7 0.00005 2.14038 65. RY*( 4) H 7 0.00000 2.81540 66. RY*( 1) H 8 0.00059 0.56924 67. RY*( 2) H 8 0.00007 2.06226 68. RY*( 3) H 8 0.00005 2.14038 69. RY*( 4) H 8 0.00000 2.81540 70. RY*( 1) C 9 0.00114 0.96603 71. RY*( 2) C 9 0.00094 0.65361 72. RY*( 3) C 9 0.00094 0.65361 73. RY*( 4) C 9 0.00016 0.83736 74. RY*( 5) C 9 0.00001 4.05545 75. RY*( 6) C 9 0.00001 2.03317 76. RY*( 7) C 9 0.00001 2.04855 77. RY*( 8) C 9 0.00001 2.05963 78. RY*( 9) C 9 0.00001 1.74791 79. RY*( 10) C 9 0.00001 1.74788 80. RY*( 1) H 10 0.00059 0.56924 81. RY*( 2) H 10 0.00007 2.06226 82. RY*( 3) H 10 0.00005 2.14038 83. RY*( 4) H 10 0.00000 2.81540 84. RY*( 1) H 11 0.00059 0.56924 85. RY*( 2) H 11 0.00007 2.06226 86. RY*( 3) H 11 0.00005 2.14038 87. RY*( 4) H 11 0.00000 2.81540 88. RY*( 1) H 12 0.00059 0.56924 89. RY*( 2) H 12 0.00007 2.06226 90. RY*( 3) H 12 0.00005 2.14038 91. RY*( 4) H 12 0.00000 2.81540 92. RY*( 1) C 13 0.00114 0.96603 93. RY*( 2) C 13 0.00094 0.65361 94. RY*( 3) C 13 0.00094 0.65361 95. RY*( 4) C 13 0.00016 0.83736 96. RY*( 5) C 13 0.00001 4.05545 97. RY*( 6) C 13 0.00001 2.03317 98. RY*( 7) C 13 0.00001 2.04855 99. RY*( 8) C 13 0.00001 2.05963 100. RY*( 9) C 13 0.00001 1.74791 101. RY*( 10) C 13 0.00001 1.74788 102. RY*( 1) H 14 0.00059 0.56924 103. RY*( 2) H 14 0.00007 2.06226 104. RY*( 3) H 14 0.00005 2.14038 105. RY*( 4) H 14 0.00000 2.81540 106. RY*( 1) H 15 0.00059 0.56924 107. RY*( 2) H 15 0.00007 2.06226 108. RY*( 3) H 15 0.00005 2.14038 109. RY*( 4) H 15 0.00000 2.81540 110. RY*( 1) H 16 0.00059 0.56924 111. RY*( 2) H 16 0.00007 2.06226 112. RY*( 3) H 16 0.00005 2.14038 113. RY*( 4) H 16 0.00000 2.81540 114. RY*( 1) P 17 0.00546 0.85534 115. RY*( 2) P 17 0.00546 0.85534 116. RY*( 3) P 17 0.00546 0.85534 117. RY*( 4) P 17 0.00449 0.65140 118. RY*( 5) P 17 0.00449 0.65140 119. RY*( 6) P 17 0.00205 0.50111 120. RY*( 7) P 17 0.00048 0.22991 121. RY*( 8) P 17 0.00048 0.22991 122. RY*( 9) P 17 0.00048 0.22991 123. RY*( 10) P 17 0.00000 3.25285 124. BD*( 1) C 1 - H 2 0.00439 0.27754 125. BD*( 1) C 1 - H 3 0.00439 0.27754 126. BD*( 1) C 1 - H 4 0.00439 0.27754 127. BD*( 1) C 1 - P 17 0.04347 0.03228 128. BD*( 1) C 5 - H 6 0.00439 0.27754 129. BD*( 1) C 5 - H 7 0.00439 0.27754 130. BD*( 1) C 5 - H 8 0.00439 0.27754 131. BD*( 1) C 5 - P 17 0.04347 0.03228 132. BD*( 1) C 9 - H 10 0.00439 0.27754 133. BD*( 1) C 9 - H 11 0.00439 0.27754 134. BD*( 1) C 9 - H 12 0.00439 0.27754 135. BD*( 1) C 9 - P 17 0.04347 0.03228 136. BD*( 1) C 13 - H 14 0.00439 0.27754 137. BD*( 1) C 13 - H 15 0.00439 0.27754 138. BD*( 1) C 13 - H 16 0.00439 0.27754 139. BD*( 1) C 13 - P 17 0.04347 0.03228 ------------------------------- Total Lewis 49.72305 ( 99.4461%) Valence non-Lewis 0.22660 ( 0.4532%) Rydberg non-Lewis 0.05035 ( 0.1007%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0009 0.0024 0.0024 50.6093 50.6093 50.6093 Low frequencies --- 188.2350 213.2379 213.2379 Diagonal vibrational polarizability: 3.5396260 3.5396261 3.5396260 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 -- 188.2350 213.1662 213.1662 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0210 0.0275 0.0275 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 0.00 0.01 0.01 -0.02 0.01 2 1 0.20 0.00 -0.20 -0.30 0.01 0.30 -0.05 -0.04 0.05 3 1 -0.20 0.20 0.00 0.28 -0.28 0.01 0.07 -0.07 0.02 4 1 0.00 -0.20 0.20 -0.02 0.28 -0.28 0.02 0.03 -0.03 5 6 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.00 -0.01 6 1 -0.20 0.00 -0.20 0.05 -0.04 0.05 -0.30 -0.01 -0.30 7 1 0.20 -0.20 0.00 -0.03 0.03 -0.01 0.28 -0.28 -0.02 8 1 0.00 0.20 0.20 0.02 -0.06 -0.06 -0.01 0.28 0.27 9 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.02 0.01 10 1 0.00 -0.20 -0.20 -0.02 -0.28 -0.28 0.01 -0.03 -0.03 11 1 -0.20 0.00 0.20 -0.29 -0.01 0.29 -0.05 0.04 0.05 12 1 0.20 0.20 0.00 0.27 0.27 0.02 0.06 0.07 0.02 13 6 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 0.00 -0.01 14 1 -0.20 -0.20 0.00 -0.03 -0.03 -0.02 0.28 0.28 -0.02 15 1 0.00 0.20 -0.20 0.02 0.07 -0.07 -0.02 -0.27 0.27 16 1 0.20 0.00 0.20 0.05 0.04 0.05 -0.29 0.01 -0.29 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 -- 213.1662 226.8877 226.8877 Red. masses -- 1.0255 2.3535 2.3535 Frc consts -- 0.0275 0.0714 0.0714 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.07 0.14 -0.07 -0.12 0.00 0.12 2 1 0.18 0.00 -0.18 0.00 0.29 0.00 -0.17 0.00 0.17 3 1 -0.21 0.21 0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 4 1 -0.03 -0.21 0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.09 5 6 -0.01 0.00 -0.01 0.07 -0.14 -0.07 0.12 0.00 0.12 6 1 0.18 0.00 0.18 0.00 -0.29 0.00 0.17 0.00 0.17 7 1 -0.21 0.21 -0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 8 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.09 9 6 0.01 0.00 -0.01 0.07 0.14 0.07 0.12 0.00 -0.12 10 1 0.03 -0.21 -0.22 0.15 0.15 0.15 0.25 -0.09 -0.09 11 1 -0.19 0.00 0.19 0.00 0.29 0.00 0.17 0.00 -0.17 12 1 0.22 0.21 -0.03 0.15 0.15 0.15 0.09 0.09 -0.25 13 6 0.01 0.00 0.01 -0.07 -0.14 0.07 -0.12 0.00 -0.12 14 1 0.21 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.25 15 1 0.03 -0.21 0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.09 16 1 -0.19 0.00 -0.19 0.00 -0.29 0.00 -0.17 0.00 -0.17 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 270.0349 270.0349 270.0349 Red. masses -- 2.4737 2.4737 2.4737 Frc consts -- 0.1063 0.1063 0.1063 IR Inten -- 1.8128 1.8128 1.8128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 -0.10 0.03 0.14 0.03 -0.11 0.00 0.11 2 1 -0.01 0.24 -0.01 0.10 0.28 0.10 -0.18 0.00 0.18 3 1 -0.20 0.06 -0.19 -0.04 0.14 -0.05 -0.05 0.14 0.31 4 1 -0.19 0.06 -0.20 -0.04 0.15 -0.05 -0.31 -0.14 0.04 5 6 -0.10 0.05 0.10 -0.11 0.00 -0.10 0.03 0.14 -0.03 6 1 0.00 0.25 0.01 -0.18 0.00 -0.18 0.10 0.27 -0.10 7 1 -0.20 0.06 0.20 -0.05 0.14 -0.31 -0.04 0.14 0.03 8 1 -0.19 0.06 0.20 -0.32 -0.14 -0.04 -0.04 0.14 0.04 9 6 0.10 0.06 0.10 0.04 -0.14 0.03 -0.11 0.00 0.11 10 1 0.19 0.06 0.20 -0.03 -0.14 -0.04 -0.31 0.14 0.04 11 1 0.00 0.26 0.00 0.10 -0.27 0.10 -0.18 0.00 0.18 12 1 0.20 0.06 0.19 -0.03 -0.14 -0.04 -0.05 -0.14 0.31 13 6 0.10 0.05 -0.10 -0.10 0.00 -0.11 0.03 -0.14 -0.03 14 1 0.20 0.06 -0.19 -0.04 -0.13 -0.32 -0.04 -0.14 0.03 15 1 0.20 0.06 -0.20 -0.31 0.14 -0.05 -0.04 -0.14 0.04 16 1 0.01 0.25 0.00 -0.18 0.01 -0.18 0.10 -0.27 -0.10 17 15 0.00 -0.13 0.00 0.09 0.00 0.09 0.09 0.00 -0.09 10 11 12 A1 T2 T2 Frequencies -- 614.3686 760.4911 760.4911 Red. masses -- 3.8958 3.6122 3.6122 Frc consts -- 0.8664 1.2308 1.2308 IR Inten -- 0.0000 4.3820 4.3820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.01 0.05 -0.01 0.19 0.18 0.18 2 1 -0.14 -0.14 -0.14 -0.13 -0.20 -0.13 0.18 0.19 0.21 3 1 -0.14 -0.14 -0.14 0.14 0.03 0.12 0.20 0.22 0.22 4 1 -0.14 -0.14 -0.14 0.12 0.03 0.14 0.14 0.15 0.16 5 6 0.15 0.15 -0.15 -0.12 -0.06 0.08 0.02 0.01 -0.07 6 1 0.14 0.14 -0.14 -0.14 -0.22 0.22 0.18 0.17 -0.07 7 1 0.14 0.14 -0.14 -0.06 -0.18 0.13 -0.12 -0.10 0.17 8 1 0.14 0.14 -0.14 0.10 0.02 -0.06 0.11 0.15 -0.02 9 6 0.15 -0.15 0.15 0.19 -0.17 0.19 0.04 -0.09 0.02 10 1 0.14 -0.14 0.14 0.15 -0.18 0.15 0.11 -0.03 0.16 11 1 0.14 -0.14 0.14 0.22 -0.24 0.22 -0.10 0.15 -0.07 12 1 0.14 -0.14 0.14 0.15 -0.18 0.15 0.19 -0.10 0.19 13 6 -0.15 0.15 0.15 0.08 -0.06 -0.12 -0.13 0.08 0.08 14 1 -0.14 0.14 0.14 -0.06 0.02 0.10 -0.12 0.22 0.20 15 1 -0.14 0.14 0.14 0.13 -0.18 -0.06 0.08 -0.03 -0.02 16 1 -0.14 0.14 0.14 0.22 -0.22 -0.14 -0.10 0.18 0.21 17 15 0.00 0.00 0.00 -0.08 0.14 -0.08 -0.07 -0.11 -0.12 13 14 15 T2 T1 T1 Frequencies -- 760.4911 830.8547 830.8547 Red. masses -- 3.6122 1.1717 1.1717 Frc consts -- 1.2308 0.4765 0.4765 IR Inten -- 4.3820 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.07 0.00 0.04 -0.04 -0.04 0.04 0.00 2 1 0.11 0.04 -0.02 -0.21 -0.25 -0.11 -0.10 -0.23 -0.20 3 1 -0.05 -0.12 -0.14 0.21 0.10 0.24 0.10 -0.11 -0.01 4 1 0.22 0.20 0.13 0.01 -0.10 0.11 0.24 0.11 0.20 5 6 0.15 0.18 -0.16 0.00 0.04 0.04 0.04 -0.04 0.00 6 1 0.11 0.07 -0.09 -0.20 -0.23 0.10 0.12 0.25 -0.21 7 1 0.21 0.15 -0.18 0.20 0.11 -0.24 -0.12 0.10 0.01 8 1 0.24 0.20 -0.24 -0.01 -0.11 -0.10 -0.24 -0.10 0.21 9 6 -0.03 -0.02 0.04 0.00 -0.04 -0.04 -0.04 -0.04 0.00 10 1 0.21 -0.17 0.13 0.01 0.10 0.11 0.24 -0.11 0.20 11 1 0.05 0.03 -0.08 -0.21 0.25 -0.11 -0.10 0.23 -0.20 12 1 -0.05 0.14 -0.15 0.21 -0.10 0.24 0.10 0.11 -0.01 13 6 0.12 -0.16 -0.13 0.00 -0.04 0.04 0.04 0.04 0.00 14 1 0.21 -0.12 -0.18 0.20 -0.11 -0.24 -0.11 -0.11 0.01 15 1 0.24 -0.17 -0.24 -0.01 0.11 -0.10 -0.24 0.10 0.21 16 1 0.05 0.01 -0.03 -0.20 0.23 0.10 0.11 -0.25 -0.21 17 15 -0.14 -0.02 0.10 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 830.8547 977.4847 977.4847 Red. masses -- 1.1717 1.2962 1.2962 Frc consts -- 0.4765 0.7297 0.7297 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.06 0.00 -0.06 0.03 -0.07 0.03 2 1 0.11 0.00 -0.10 -0.10 0.00 0.10 0.19 0.26 0.19 3 1 -0.11 -0.21 -0.24 0.12 0.22 0.23 -0.18 -0.01 -0.13 4 1 0.24 0.21 0.10 -0.23 -0.22 -0.11 -0.13 -0.01 -0.18 5 6 -0.04 0.00 -0.04 -0.06 0.00 -0.06 -0.03 0.07 0.03 6 1 0.11 0.00 0.11 0.10 0.00 0.10 -0.19 -0.26 0.19 7 1 -0.11 -0.21 0.24 -0.12 -0.22 0.23 0.18 0.01 -0.13 8 1 0.24 0.21 -0.11 0.23 0.22 -0.11 0.13 0.01 -0.18 9 6 0.04 0.00 -0.04 -0.06 0.00 0.06 -0.03 -0.07 -0.03 10 1 -0.24 0.21 -0.11 0.23 -0.22 0.11 0.13 -0.01 0.18 11 1 -0.11 0.00 0.11 0.10 0.00 -0.10 -0.19 0.26 -0.19 12 1 0.11 -0.21 0.24 -0.12 0.22 -0.23 0.18 -0.01 0.13 13 6 0.04 0.00 0.04 0.06 0.00 0.06 0.03 0.07 -0.03 14 1 0.11 -0.21 -0.24 0.12 -0.22 -0.23 -0.18 0.01 0.13 15 1 -0.24 0.21 0.10 -0.23 0.22 0.11 -0.13 0.01 0.18 16 1 -0.11 0.00 -0.10 -0.10 0.00 -0.10 0.19 -0.26 -0.19 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 -- 1013.6621 1013.6621 1013.6621 Red. masses -- 1.5955 1.5955 1.5955 Frc consts -- 0.9659 0.9659 0.9659 IR Inten -- 77.3617 77.3617 77.3617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.07 -0.03 0.08 -0.03 0.04 -0.02 0.03 2 1 0.14 0.00 -0.14 -0.19 -0.26 -0.18 0.12 0.18 0.14 3 1 -0.12 -0.26 -0.26 0.23 0.01 0.16 -0.08 0.04 -0.02 4 1 0.27 0.27 0.13 0.15 0.00 0.22 -0.05 0.02 -0.09 5 6 -0.04 0.04 0.04 -0.03 0.08 0.01 0.07 0.01 0.07 6 1 -0.17 -0.22 0.15 -0.14 -0.22 0.18 -0.16 -0.02 -0.12 7 1 0.13 -0.02 -0.08 0.19 -0.03 -0.11 0.15 0.27 -0.28 8 1 0.05 -0.04 -0.11 0.18 0.05 -0.22 -0.25 -0.26 0.10 9 6 -0.07 0.00 0.07 0.02 0.07 0.01 0.05 0.04 0.04 10 1 0.26 -0.27 0.11 -0.15 0.02 -0.20 -0.09 -0.01 -0.15 11 1 0.15 -0.02 -0.13 0.14 -0.20 0.15 0.17 -0.24 0.18 12 1 -0.14 0.27 -0.27 -0.19 0.00 -0.13 -0.13 -0.04 -0.06 13 6 -0.04 -0.03 0.04 0.01 0.08 -0.03 0.08 0.01 0.07 14 1 0.11 0.02 -0.06 -0.23 0.05 0.19 0.09 -0.26 -0.24 15 1 0.04 0.04 -0.10 -0.11 -0.03 0.19 -0.29 0.26 0.16 16 1 -0.15 0.20 0.14 0.19 -0.23 -0.15 -0.11 -0.04 -0.17 17 15 0.06 0.00 -0.07 0.01 -0.09 0.01 -0.07 -0.01 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1364.2432 1364.2432 1364.2432 Red. masses -- 1.2027 1.2027 1.2027 Frc consts -- 1.3189 1.3189 1.3189 IR Inten -- 21.0933 21.0933 21.0933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.04 0.04 0.04 0.04 0.03 0.03 0.03 2 1 0.13 0.29 0.11 -0.09 -0.24 -0.12 -0.09 -0.19 -0.08 3 1 0.14 0.11 0.29 -0.10 -0.11 -0.24 -0.07 -0.09 -0.19 4 1 0.29 0.13 0.13 -0.24 -0.09 -0.11 -0.19 -0.10 -0.07 5 6 -0.03 -0.03 0.03 -0.03 -0.03 0.04 0.05 0.05 -0.05 6 1 0.10 0.19 -0.07 0.09 0.23 -0.11 -0.13 -0.30 0.13 7 1 0.09 0.07 -0.19 0.11 0.09 -0.22 -0.12 -0.14 0.30 8 1 0.19 0.09 -0.08 0.23 0.08 -0.11 -0.30 -0.14 0.12 9 6 -0.05 0.04 -0.04 0.02 -0.02 0.02 -0.04 0.05 -0.04 10 1 0.28 -0.12 0.13 -0.13 0.04 -0.07 0.29 -0.13 0.11 11 1 0.13 -0.29 0.11 -0.04 0.13 -0.07 0.12 -0.28 0.13 12 1 0.14 -0.11 0.28 -0.06 0.06 -0.13 0.11 -0.14 0.29 13 6 -0.03 0.03 0.03 -0.05 0.05 0.06 -0.03 0.03 0.03 14 1 0.09 -0.07 -0.19 0.15 -0.15 -0.33 0.06 -0.09 -0.18 15 1 0.18 -0.09 -0.08 0.34 -0.14 -0.15 0.18 -0.09 -0.06 16 1 0.09 -0.19 -0.06 0.14 -0.34 -0.15 0.08 -0.17 -0.08 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 -- 1386.2751 1456.6756 1456.6756 Red. masses -- 1.1859 1.0483 1.0483 Frc consts -- 1.3427 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 0.00 -0.03 0.02 0.02 -0.02 -0.01 2 1 0.11 0.24 0.11 0.03 -0.17 -0.16 -0.20 -0.11 0.12 3 1 0.11 0.11 0.24 -0.13 0.24 0.14 -0.23 0.21 -0.03 4 1 0.24 0.11 0.11 0.03 0.29 -0.27 0.14 0.12 -0.01 5 6 0.04 0.04 -0.04 -0.01 -0.02 -0.02 -0.02 0.03 0.01 6 1 -0.11 -0.24 0.11 0.12 -0.11 0.20 0.16 0.17 0.03 7 1 -0.11 -0.11 0.24 -0.01 0.12 -0.14 0.27 -0.29 0.03 8 1 -0.24 -0.11 0.11 -0.03 0.21 0.23 -0.14 -0.24 -0.13 9 6 0.04 -0.04 0.04 0.01 0.03 0.02 0.02 0.02 0.00 10 1 -0.24 0.11 -0.11 0.03 -0.29 -0.27 0.14 -0.12 -0.01 11 1 -0.11 0.24 -0.11 0.03 0.17 -0.16 -0.19 0.11 0.11 12 1 -0.11 0.11 -0.24 -0.13 -0.24 0.14 -0.23 -0.21 -0.03 13 6 -0.04 0.04 0.04 0.00 0.02 -0.02 -0.02 -0.03 0.00 14 1 0.11 -0.11 -0.24 -0.01 -0.12 -0.14 0.27 0.29 0.03 15 1 0.24 -0.11 -0.11 -0.03 -0.21 0.23 -0.14 0.24 -0.13 16 1 0.11 -0.24 -0.11 0.11 0.11 0.19 0.16 -0.17 0.03 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 -- 1456.6756 1463.6302 1463.6302 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 0.00 0.02 0.02 0.00 -0.02 -0.01 0.02 -0.01 2 1 0.26 0.00 -0.26 -0.25 0.00 0.25 0.07 0.17 0.07 3 1 0.18 -0.07 0.14 -0.18 0.07 -0.15 0.19 -0.25 -0.08 4 1 -0.14 0.07 -0.18 0.14 -0.07 0.19 -0.08 -0.25 0.19 5 6 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.01 -0.02 -0.01 6 1 0.26 0.00 0.26 0.25 0.00 0.25 -0.07 -0.17 0.07 7 1 0.18 -0.08 -0.14 0.18 -0.07 -0.15 -0.19 0.25 -0.08 8 1 -0.14 0.07 0.18 -0.14 0.07 0.19 0.08 0.25 0.19 9 6 0.02 0.00 -0.02 -0.02 0.00 0.02 0.01 0.02 0.01 10 1 0.14 0.07 0.18 -0.14 -0.07 -0.19 0.08 -0.25 -0.19 11 1 -0.26 0.00 0.26 0.25 0.00 -0.25 -0.07 0.17 -0.07 12 1 -0.18 -0.07 -0.14 0.18 0.07 0.15 -0.19 -0.25 0.08 13 6 0.02 0.00 0.02 0.02 0.00 0.02 -0.01 -0.02 0.01 14 1 -0.18 -0.07 0.14 -0.18 -0.07 0.15 0.19 0.25 0.08 15 1 0.14 0.08 -0.18 0.14 0.07 -0.19 -0.08 0.25 -0.19 16 1 -0.26 0.00 -0.26 -0.25 0.00 -0.25 0.07 -0.17 -0.07 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 -- 1481.9116 1481.9116 1481.9116 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3466 1.3466 1.3466 IR Inten -- 25.4296 25.4296 25.4296 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.02 0.00 0.01 -0.02 0.01 2 1 -0.30 0.01 0.31 -0.07 -0.12 -0.03 -0.07 -0.17 -0.07 3 1 -0.22 0.06 -0.19 -0.15 0.21 0.07 -0.18 0.24 0.07 4 1 0.18 -0.09 0.24 0.09 0.19 -0.12 0.07 0.24 -0.18 5 6 0.00 -0.02 -0.01 0.02 0.00 0.02 0.01 -0.02 -0.01 6 1 -0.02 -0.11 0.07 -0.31 -0.02 -0.30 -0.05 -0.18 0.10 7 1 -0.10 0.18 -0.09 -0.25 0.11 0.17 -0.17 0.24 -0.09 8 1 0.06 0.19 0.14 0.19 -0.05 -0.21 0.06 0.25 0.20 9 6 0.02 0.00 -0.02 0.01 0.02 0.00 -0.01 -0.02 -0.01 10 1 0.18 0.09 0.24 0.08 -0.16 -0.09 -0.08 0.26 0.19 11 1 -0.30 -0.01 0.31 -0.06 0.10 -0.02 0.08 -0.19 0.08 12 1 -0.22 -0.07 -0.19 -0.13 -0.17 0.06 0.19 0.26 -0.08 13 6 0.00 0.02 -0.01 0.02 0.00 0.02 -0.01 -0.02 0.01 14 1 -0.11 -0.18 -0.09 -0.22 -0.08 0.18 0.20 0.25 0.06 15 1 0.06 -0.19 0.14 0.18 0.08 -0.23 -0.09 0.24 -0.17 16 1 -0.02 0.11 0.07 -0.30 0.00 -0.31 0.10 -0.18 -0.05 17 15 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 34 35 36 T2 T2 T2 Frequencies -- 3064.2180 3064.2180 3064.2180 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7144 5.7144 5.7144 IR Inten -- 4.8449 4.8449 4.8449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 0.02 0.02 2 1 0.18 -0.18 0.18 0.03 -0.03 0.03 -0.22 0.23 -0.22 3 1 0.17 0.17 -0.18 0.03 0.03 -0.03 -0.23 -0.23 0.23 4 1 -0.18 0.17 0.17 -0.02 0.02 0.02 0.23 -0.23 -0.23 5 6 -0.01 -0.01 0.01 0.02 0.02 -0.02 0.00 0.00 0.00 6 1 0.16 -0.17 -0.16 -0.23 0.24 0.23 -0.02 0.02 0.02 7 1 0.16 0.16 0.16 -0.24 -0.24 -0.24 -0.02 -0.02 -0.02 8 1 -0.16 0.16 -0.16 0.24 -0.24 0.24 0.03 -0.03 0.03 9 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.02 -0.02 0.02 10 1 0.16 0.16 -0.16 -0.03 -0.03 0.03 0.24 0.24 -0.24 11 1 -0.16 -0.16 -0.16 0.03 0.03 0.03 -0.24 -0.24 -0.24 12 1 -0.16 0.16 0.16 0.03 -0.03 -0.04 -0.24 0.24 0.24 13 6 0.01 -0.01 -0.01 0.02 -0.02 -0.02 0.00 0.00 0.00 14 1 -0.17 0.17 -0.17 -0.23 0.23 -0.24 -0.03 0.03 -0.03 15 1 0.17 0.17 0.17 0.23 0.23 0.23 0.04 0.04 0.04 16 1 -0.17 -0.17 0.17 -0.23 -0.23 0.23 -0.03 -0.03 0.03 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 -- 3065.9279 3158.4161 3158.4161 Red. masses -- 1.0332 1.1059 1.1059 Frc consts -- 5.7222 6.4999 6.4999 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 0.00 0.03 -0.02 0.04 -0.02 2 1 -0.17 0.17 -0.17 -0.01 0.00 0.01 0.24 -0.23 0.24 3 1 -0.17 -0.17 0.17 0.20 0.21 -0.20 -0.12 -0.11 0.12 4 1 0.17 -0.17 -0.17 0.20 -0.21 -0.20 0.12 -0.11 -0.12 5 6 -0.01 -0.01 0.01 0.03 0.00 0.03 0.02 -0.04 -0.02 6 1 0.17 -0.17 -0.17 0.01 0.00 0.01 -0.24 0.23 0.24 7 1 0.17 0.17 0.17 -0.20 -0.21 -0.20 0.12 0.11 0.12 8 1 -0.17 0.17 -0.17 -0.20 0.21 -0.20 -0.12 0.11 -0.12 9 6 -0.01 0.01 -0.01 0.03 0.00 -0.03 0.02 0.04 0.02 10 1 -0.17 -0.17 0.17 -0.20 -0.21 0.20 -0.12 -0.11 0.12 11 1 0.17 0.17 0.17 0.01 0.00 -0.01 -0.24 -0.23 -0.24 12 1 0.17 -0.17 -0.17 -0.20 0.21 0.20 0.12 -0.11 -0.12 13 6 0.01 -0.01 -0.01 -0.03 0.00 -0.03 -0.02 -0.04 0.02 14 1 -0.17 0.17 -0.17 0.20 -0.21 0.20 -0.12 0.11 -0.12 15 1 0.17 0.17 0.17 0.20 0.21 0.20 0.12 0.11 0.12 16 1 -0.17 -0.17 0.17 -0.01 0.00 -0.01 0.24 0.23 -0.24 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 -- 3158.9519 3158.9519 3158.9519 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4900 6.4900 6.4900 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 0.00 -0.03 0.03 0.03 0.00 -0.03 2 1 -0.21 0.21 -0.22 -0.20 0.19 -0.19 0.01 0.00 0.00 3 1 0.01 0.00 -0.01 0.21 0.20 -0.20 -0.20 -0.21 0.20 4 1 -0.20 0.20 0.21 0.01 -0.02 0.00 -0.20 0.21 0.20 5 6 -0.03 0.03 0.00 0.00 -0.03 -0.03 0.03 0.00 0.03 6 1 0.19 -0.19 -0.20 -0.22 0.21 0.21 0.00 0.00 0.01 7 1 0.00 0.01 0.01 0.21 0.20 0.20 -0.20 -0.21 -0.20 8 1 0.20 -0.20 0.21 -0.01 0.00 -0.02 -0.20 0.21 -0.20 9 6 0.03 0.03 0.00 0.00 0.03 0.03 -0.03 0.00 0.03 10 1 -0.20 -0.20 0.21 0.01 0.02 0.00 0.20 0.21 -0.20 11 1 -0.21 -0.21 -0.22 -0.20 -0.19 -0.19 0.00 0.00 0.01 12 1 0.02 -0.01 -0.01 0.21 -0.20 -0.20 0.20 -0.21 -0.20 13 6 -0.03 -0.03 0.00 0.00 0.03 -0.03 -0.03 0.00 -0.03 14 1 0.01 -0.02 0.01 0.21 -0.20 0.20 0.20 -0.21 0.20 15 1 0.20 0.20 0.21 -0.01 0.00 -0.02 0.20 0.21 0.20 16 1 0.19 0.19 -0.20 -0.22 -0.21 0.21 -0.01 0.00 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 -- 3160.6059 3160.6059 3160.6059 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.5021 6.5021 6.5021 IR Inten -- 3.7268 3.7268 3.7268 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.04 0.01 0.03 0.02 -0.04 0.02 2 1 0.16 -0.15 0.15 0.05 -0.06 0.06 -0.24 0.23 -0.24 3 1 -0.15 -0.15 0.15 0.21 0.22 -0.21 0.14 0.13 -0.13 4 1 0.00 0.01 0.00 0.26 -0.27 -0.26 -0.11 0.11 0.12 5 6 -0.03 -0.01 -0.04 -0.03 0.03 0.00 0.02 -0.04 -0.02 6 1 -0.06 0.06 0.05 0.17 -0.16 -0.17 -0.23 0.22 0.23 7 1 0.26 0.27 0.26 -0.01 0.00 -0.01 0.12 0.11 0.11 8 1 0.21 -0.22 0.21 0.15 -0.15 0.16 -0.12 0.12 -0.13 9 6 0.00 -0.03 -0.03 -0.04 -0.01 0.04 -0.02 -0.04 -0.02 10 1 0.01 0.00 -0.01 0.25 0.26 -0.26 0.12 0.12 -0.13 11 1 0.17 0.16 0.17 0.04 0.04 0.05 0.23 0.23 0.23 12 1 -0.16 0.15 0.15 0.21 -0.22 -0.21 -0.11 0.10 0.11 13 6 -0.04 0.01 -0.04 -0.02 -0.02 0.00 -0.02 -0.04 0.02 14 1 0.26 -0.26 0.25 0.00 -0.01 0.00 -0.13 0.12 -0.12 15 1 0.21 0.22 0.21 0.15 0.15 0.15 0.12 0.11 0.12 16 1 -0.05 -0.04 0.04 0.15 0.15 -0.16 0.24 0.24 -0.24 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 -- 545.28332 545.28332 545.28332 X 0.00000 0.98995 -0.14142 Y 0.00000 0.14142 0.98995 Z 1.00000 0.00000 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) 0.15884 0.15884 0.15884 Rotational constants (GHZ): 3.30973 3.30973 3.30973 Zero-point vibrational energy 402137.2 (Joules/Mol) 96.11310 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 270.83 306.70 306.70 306.70 326.44 (Kelvin) 326.44 388.52 388.52 388.52 883.94 1094.18 1094.18 1094.18 1195.41 1195.41 1195.41 1406.38 1406.38 1458.43 1458.43 1458.43 1962.84 1962.84 1962.84 1994.54 2095.83 2095.83 2095.83 2105.83 2105.83 2132.14 2132.14 2132.14 4408.72 4408.72 4408.72 4411.18 4544.25 4544.25 4545.02 4545.02 4545.02 4547.40 4547.40 4547.40 Zero-point correction= 0.153166 (Hartree/Particle) Thermal correction to Energy= 0.161513 Thermal correction to Enthalpy= 0.162458 Thermal correction to Gibbs Free Energy= 0.124286 Sum of electronic and zero-point Energies= -500.674008 Sum of electronic and thermal Energies= -500.665660 Sum of electronic and thermal Enthalpies= -500.664716 Sum of electronic and thermal Free Energies= -500.702888 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.351 30.059 80.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.648 Vibrational 99.574 24.097 19.252 Vibration 1 0.633 1.856 2.245 Vibration 2 0.644 1.821 2.016 Vibration 3 0.644 1.821 2.016 Vibration 4 0.644 1.821 2.016 Vibration 5 0.651 1.800 1.903 Vibration 6 0.651 1.800 1.903 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 0.680014D-57 -57.167482 -131.632992 Total V=0 0.192231D+14 13.283823 30.587134 Vib (Bot) 0.165736D-68 -68.780582 -158.373143 Vib (Bot) 1 0.106393D+01 0.026912 0.061967 Vib (Bot) 2 0.930554D+00 -0.031259 -0.071975 Vib (Bot) 3 0.930554D+00 -0.031259 -0.071975 Vib (Bot) 4 0.930554D+00 -0.031259 -0.071975 Vib (Bot) 5 0.869263D+00 -0.060849 -0.140110 Vib (Bot) 6 0.869263D+00 -0.060849 -0.140110 Vib (Bot) 7 0.715678D+00 -0.145282 -0.334525 Vib (Bot) 8 0.715678D+00 -0.145282 -0.334525 Vib (Bot) 9 0.715678D+00 -0.145282 -0.334525 Vib (Bot) 10 0.239448D+00 -0.620789 -1.429421 Vib (V=0) 0.468515D+02 1.670723 3.846983 Vib (V=0) 1 0.167556D+01 0.224160 0.516147 Vib (V=0) 2 0.155638D+01 0.192115 0.442360 Vib (V=0) 3 0.155638D+01 0.192115 0.442360 Vib (V=0) 4 0.155638D+01 0.192115 0.442360 Vib (V=0) 5 0.150281D+01 0.176903 0.407333 Vib (V=0) 6 0.150280D+01 0.176903 0.407333 Vib (V=0) 7 0.137304D+01 0.137683 0.317026 Vib (V=0) 8 0.137304D+01 0.137683 0.317026 Vib (V=0) 9 0.137304D+01 0.137683 0.317026 Vib (V=0) 10 0.105438D+01 0.022996 0.052951 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120115D+05 4.079598 9.393623 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069272 0.000069272 0.000069272 2 1 -0.000013465 -0.000004404 -0.000013465 3 1 -0.000013465 -0.000013465 -0.000004404 4 1 -0.000004404 -0.000013465 -0.000013465 5 6 -0.000069272 -0.000069272 0.000069272 6 1 0.000013465 0.000004404 -0.000013465 7 1 0.000013465 0.000013465 -0.000004404 8 1 0.000004404 0.000013465 -0.000013465 9 6 -0.000069272 0.000069272 -0.000069272 10 1 0.000004404 -0.000013465 0.000013465 11 1 0.000013465 -0.000004404 0.000013465 12 1 0.000013465 -0.000013465 0.000004404 13 6 0.000069272 -0.000069272 -0.000069272 14 1 -0.000013465 0.000013465 0.000004404 15 1 -0.000004404 0.000013465 0.000013465 16 1 -0.000013465 0.000004404 0.000013465 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069272 RMS 0.000034914 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 --- 0.00135 0.00180 0.00180 0.00180 0.00440 Eigenvalues --- 0.00440 0.00717 0.00717 0.00717 0.03905 Eigenvalues --- 0.03934 0.03934 0.03934 0.05295 0.05295 Eigenvalues --- 0.05295 0.06244 0.06244 0.09905 0.09905 Eigenvalues --- 0.09905 0.10188 0.10188 0.10188 0.11140 Eigenvalues --- 0.11140 0.16047 0.16047 0.16047 0.20359 Eigenvalues --- 0.35928 0.35928 0.35928 0.56656 0.65077 Eigenvalues --- 0.65077 0.65077 0.72821 0.72821 0.72821 Eigenvalues --- 0.83694 0.83694 0.83694 0.86618 0.86618 Angle between quadratic step and forces= 36.08 degrees. ClnCor: largest displacement from symmetrization is 1.69D-11 for atom 7. 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 1.98167 0.00007 0.00000 0.00022 0.00022 1.98189 Y1 1.98167 0.00007 0.00000 0.00022 0.00022 1.98189 Z1 1.98167 0.00007 0.00000 0.00022 0.00022 1.98189 X2 3.18051 -0.00001 0.00000 0.00006 0.00006 3.18056 Y2 0.80096 0.00000 0.00000 -0.00002 -0.00002 0.80094 Z2 3.18051 -0.00001 0.00000 0.00006 0.00006 3.18056 X3 3.18051 -0.00001 0.00000 0.00006 0.00006 3.18056 Y3 3.18051 -0.00001 0.00000 0.00006 0.00006 3.18056 Z3 0.80096 0.00000 0.00000 -0.00002 -0.00002 0.80094 X4 0.80096 0.00000 0.00000 -0.00002 -0.00002 0.80094 Y4 3.18051 -0.00001 0.00000 0.00006 0.00006 3.18056 Z4 3.18051 -0.00001 0.00000 0.00006 0.00006 3.18056 X5 -1.98167 -0.00007 0.00000 -0.00022 -0.00022 -1.98189 Y5 -1.98167 -0.00007 0.00000 -0.00022 -0.00022 -1.98189 Z5 1.98167 0.00007 0.00000 0.00022 0.00022 1.98189 X6 -3.18051 0.00001 0.00000 -0.00006 -0.00006 -3.18056 Y6 -0.80096 0.00000 0.00000 0.00002 0.00002 -0.80094 Z6 3.18051 -0.00001 0.00000 0.00006 0.00006 3.18056 X7 -3.18051 0.00001 0.00000 -0.00006 -0.00006 -3.18056 Y7 -3.18051 0.00001 0.00000 -0.00006 -0.00006 -3.18056 Z7 0.80096 0.00000 0.00000 -0.00002 -0.00002 0.80094 X8 -0.80096 0.00000 0.00000 0.00002 0.00002 -0.80094 Y8 -3.18051 0.00001 0.00000 -0.00006 -0.00006 -3.18056 Z8 3.18051 -0.00001 0.00000 0.00006 0.00006 3.18056 X9 -1.98167 -0.00007 0.00000 -0.00022 -0.00022 -1.98189 Y9 1.98167 0.00007 0.00000 0.00022 0.00022 1.98189 Z9 -1.98167 -0.00007 0.00000 -0.00022 -0.00022 -1.98189 X10 -0.80096 0.00000 0.00000 0.00002 0.00002 -0.80094 Y10 3.18051 -0.00001 0.00000 0.00006 0.00006 3.18056 Z10 -3.18051 0.00001 0.00000 -0.00006 -0.00006 -3.18056 X11 -3.18051 0.00001 0.00000 -0.00006 -0.00006 -3.18056 Y11 0.80096 0.00000 0.00000 -0.00002 -0.00002 0.80094 Z11 -3.18051 0.00001 0.00000 -0.00006 -0.00006 -3.18056 X12 -3.18051 0.00001 0.00000 -0.00006 -0.00006 -3.18056 Y12 3.18051 -0.00001 0.00000 0.00006 0.00006 3.18056 Z12 -0.80096 0.00000 0.00000 0.00002 0.00002 -0.80094 X13 1.98167 0.00007 0.00000 0.00022 0.00022 1.98189 Y13 -1.98167 -0.00007 0.00000 -0.00022 -0.00022 -1.98189 Z13 -1.98167 -0.00007 0.00000 -0.00022 -0.00022 -1.98189 X14 3.18051 -0.00001 0.00000 0.00006 0.00006 3.18056 Y14 -3.18051 0.00001 0.00000 -0.00006 -0.00006 -3.18056 Z14 -0.80096 0.00000 0.00000 0.00002 0.00002 -0.80094 X15 0.80096 0.00000 0.00000 -0.00002 -0.00002 0.80094 Y15 -3.18051 0.00001 0.00000 -0.00006 -0.00006 -3.18056 Z15 -3.18051 0.00001 0.00000 -0.00006 -0.00006 -3.18056 X16 3.18051 -0.00001 0.00000 0.00006 0.00006 3.18056 Y16 -0.80096 0.00000 0.00000 0.00002 0.00002 -0.80094 Z16 -3.18051 0.00001 0.00000 -0.00006 -0.00006 -3.18056 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 0.000069 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000218 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-8.178597D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-130|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)|JGH1 16|24-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connecti vity||[P(CH3)4]+ Optimisation + Frequency||1,1|C,1.048656,1.048656,1.0 48656|H,1.683051,0.42385,1.683051|H,1.683051,1.683051,0.42385|H,0.4238 5,1.683051,1.683051|C,-1.048656,-1.048656,1.048656|H,-1.683051,-0.4238 5,1.683051|H,-1.683051,-1.683051,0.42385|H,-0.42385,-1.683051,1.683051 |C,-1.048656,1.048656,-1.048656|H,-0.42385,1.683051,-1.683051|H,-1.683 051,0.42385,-1.683051|H,-1.683051,1.683051,-0.42385|C,1.048656,-1.0486 56,-1.048656|H,1.683051,-1.683051,-0.42385|H,0.42385,-1.683051,-1.6830 51|H,1.683051,-0.42385,-1.683051|P,0.,0.,0.||Version=EM64W-G09RevD.01| State=1-A1|HF=-500.8271735|RMSD=7.588e-009|RMSF=3.491e-005|ZeroPoint=0 .153166|Thermal=0.1615134|Dipole=0.,0.,0.|DipoleDeriv=-0.2695816,0.005 6576,0.0056576,0.0056576,-0.2695816,0.0056576,0.0056576,0.0056576,-0.2 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 16:24:26 2018.