Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2636. 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 16-May-2019 ****************************************** %chk=H:\3rdyearlab - comp\TW_P(CH3)4+_OPT_SYM_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- P(CH3)4+ Freq ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04869 1.04869 1.04869 H 1.68344 0.42462 1.68344 H 1.68344 1.68344 0.42462 H 0.42462 1.68344 1.68344 C -1.04869 -1.04869 1.04869 H -1.68344 -0.42462 1.68344 H -1.68344 -1.68344 0.42462 H -0.42462 -1.68344 1.68344 C -1.04869 1.04869 -1.04869 H -0.42462 1.68344 -1.68344 H -1.68344 0.42462 -1.68344 H -1.68344 1.68344 -0.42462 C 1.04869 -1.04869 -1.04869 H 1.68344 -1.68344 -0.42462 H 0.42462 -1.68344 -1.68344 H 1.68344 -0.42462 -1.68344 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 1.048695 1.048695 1.048695 2 1 0 1.683439 0.424618 1.683439 3 1 0 1.683439 1.683439 0.424618 4 1 0 0.424618 1.683439 1.683439 5 6 0 -1.048695 -1.048695 1.048695 6 1 0 -1.683439 -0.424618 1.683439 7 1 0 -1.683439 -1.683439 0.424618 8 1 0 -0.424618 -1.683439 1.683439 9 6 0 -1.048695 1.048695 -1.048695 10 1 0 -0.424618 1.683439 -1.683439 11 1 0 -1.683439 0.424618 -1.683439 12 1 0 -1.683439 1.683439 -0.424618 13 6 0 1.048695 -1.048695 -1.048695 14 1 0 1.683439 -1.683439 -0.424618 15 1 0 0.424618 -1.683439 -1.683439 16 1 0 1.683439 -0.424618 -1.683439 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093285 0.000000 3 H 1.093285 1.780242 0.000000 4 H 1.093285 1.780242 1.780242 0.000000 5 C 2.966157 3.168297 3.913896 3.168297 0.000000 6 H 3.168297 3.472329 4.167062 2.981243 1.093285 7 H 3.913896 4.167062 4.761485 4.167062 1.093285 8 H 3.168297 2.981243 4.167062 3.472329 1.093285 9 C 2.966157 3.913896 3.168297 3.168297 2.966157 10 H 3.168297 4.167062 2.981243 3.472329 3.913896 11 H 3.913896 4.761485 4.167062 4.167062 3.168297 12 H 3.168297 4.167062 3.472329 2.981243 3.168297 13 C 2.966157 3.168297 3.168297 3.913896 2.966157 14 H 3.168297 2.981243 3.472329 4.167062 3.168297 15 H 3.913896 4.167062 4.167062 4.761485 3.168297 16 H 3.168297 3.472329 2.981243 4.167062 3.913896 17 P 1.816393 2.418312 2.418312 2.418312 1.816393 6 7 8 9 10 6 H 0.000000 7 H 1.780242 0.000000 8 H 1.780242 1.780242 0.000000 9 C 3.168297 3.168297 3.913896 0.000000 10 H 4.167062 4.167062 4.761485 1.093285 0.000000 11 H 3.472329 2.981243 4.167062 1.093285 1.780242 12 H 2.981243 3.472329 4.167062 1.093285 1.780242 13 C 3.913896 3.168297 3.168297 2.966157 3.168297 14 H 4.167062 3.472329 2.981243 3.913896 4.167062 15 H 4.167062 2.981243 3.472329 3.168297 3.472329 16 H 4.761485 4.167062 4.167062 3.168297 2.981243 17 P 2.418312 2.418312 2.418312 1.816393 2.418312 11 12 13 14 15 11 H 0.000000 12 H 1.780242 0.000000 13 C 3.168297 3.913896 0.000000 14 H 4.167062 4.761485 1.093285 0.000000 15 H 2.981243 4.167062 1.093285 1.780242 0.000000 16 H 3.472329 4.167062 1.093285 1.780242 1.780242 17 P 2.418312 2.418312 1.816393 2.418312 2.418312 16 17 16 H 0.000000 17 P 2.418312 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 1.048695 1.048695 1.048695 2 1 0 1.683439 0.424618 1.683439 3 1 0 1.683439 1.683439 0.424618 4 1 0 0.424618 1.683439 1.683439 5 6 0 -1.048695 -1.048695 1.048695 6 1 0 -1.683439 -0.424618 1.683439 7 1 0 -1.683439 -1.683439 0.424618 8 1 0 -0.424618 -1.683439 1.683439 9 6 0 -1.048695 1.048695 -1.048695 10 1 0 -0.424618 1.683439 -1.683439 11 1 0 -1.683439 0.424618 -1.683439 12 1 0 -1.683439 1.683439 -0.424618 13 6 0 1.048695 -1.048695 -1.048695 14 1 0 1.683439 -1.683439 -0.424618 15 1 0 0.424618 -1.683439 -1.683439 16 1 0 1.683439 -0.424618 -1.683439 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089907 3.3089907 3.3089907 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 262.6796953453 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827030386 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10545754D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59212783. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.20D+00 5.38D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.62D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.73D-04 4.24D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.93D-06 4.86D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.02D-08 2.65D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.37D-11 1.92D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.51D-13 9.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.64D-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 -- -77.34285 -10.37612 -10.37612 -10.37612 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73300 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57877 -0.57877 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11005 -0.11005 -0.10154 -0.05099 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19722 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29672 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47403 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57689 0.57689 0.57689 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71620 0.71620 0.71620 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81616 0.81616 0.81616 1.09570 Alpha virt. eigenvalues -- 1.09570 1.09570 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23839 1.30724 1.30724 1.50577 1.50577 Alpha virt. eigenvalues -- 1.50577 1.75110 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87433 1.87433 1.88007 1.88007 Alpha virt. eigenvalues -- 1.88007 1.93274 1.93274 1.93274 1.96538 Alpha virt. eigenvalues -- 1.96538 1.96538 2.14682 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19109 2.19109 2.19109 2.19410 2.19410 Alpha virt. eigenvalues -- 2.41966 2.47509 2.47509 2.47509 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65368 2.65368 2.65368 2.67389 Alpha virt. eigenvalues -- 2.67389 2.67389 2.95830 3.00657 3.00657 Alpha virt. eigenvalues -- 3.00657 3.22461 3.22461 3.22461 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25159 3.25159 3.25159 3.34972 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27343 4.27343 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34285 -10.37612 -10.37612 -10.37612 -10.37611 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 -0.00011 -0.00011 -0.00016 -0.00011 4 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 5 2PZ -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 6 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 7 3PX 0.00004 0.00027 0.00027 0.00047 0.00135 8 3PY 0.00004 0.00027 0.00047 0.00027 0.00135 9 3PZ 0.00004 0.00047 0.00027 0.00027 0.00135 10 4XX -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 13 4XY -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 14 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 15 4YZ -0.00008 -0.00005 -0.00005 -0.00008 -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 0.00009 0.00001 0.00006 0.00008 19 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 20 3PZ 0.00003 0.00006 0.00001 0.00009 0.00008 21 3 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 22 2S -0.00033 0.00157 0.00082 0.00082 0.00047 23 3PX 0.00003 0.00001 0.00009 0.00006 0.00008 24 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 25 3PZ -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 26 4 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 27 2S -0.00033 0.00082 0.00082 0.00157 0.00047 28 3PX -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 29 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 30 3PZ 0.00003 0.00006 0.00009 0.00001 0.00008 31 5 C 1S 0.00000 0.49646 -0.49646 -0.49646 0.49650 32 2S 0.00007 0.02504 -0.02504 -0.02504 0.02531 33 2PX 0.00005 0.00011 -0.00011 -0.00016 0.00011 34 2PY 0.00005 0.00011 -0.00016 -0.00011 0.00011 35 2PZ -0.00005 -0.00016 0.00011 0.00011 -0.00011 36 3S 0.00069 -0.00776 0.00776 0.00776 -0.00964 37 3PX -0.00004 -0.00027 0.00027 0.00047 -0.00135 38 3PY -0.00004 -0.00027 0.00047 0.00027 -0.00135 39 3PZ 0.00004 0.00047 -0.00027 -0.00027 0.00135 40 4XX -0.00004 -0.00453 0.00453 0.00447 -0.00452 41 4YY -0.00004 -0.00453 0.00447 0.00453 -0.00452 42 4ZZ -0.00004 -0.00447 0.00453 0.00453 -0.00452 43 4XY -0.00008 -0.00008 0.00005 0.00005 -0.00012 44 4XZ 0.00008 0.00005 -0.00008 -0.00005 0.00012 45 4YZ 0.00008 0.00005 -0.00005 -0.00008 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 -0.00009 0.00001 0.00006 -0.00008 49 3PY 0.00001 0.00007 -0.00010 -0.00007 0.00009 50 3PZ 0.00003 0.00006 -0.00001 -0.00009 0.00008 51 7 H 1S -0.00007 -0.00009 0.00005 0.00005 0.00000 52 2S -0.00033 0.00157 -0.00082 -0.00082 0.00047 53 3PX -0.00003 -0.00001 0.00009 0.00006 -0.00008 54 3PY -0.00003 -0.00001 0.00006 0.00009 -0.00008 55 3PZ -0.00001 -0.00010 0.00007 0.00007 -0.00009 56 8 H 1S -0.00007 -0.00005 0.00005 0.00009 0.00000 57 2S -0.00033 0.00082 -0.00082 -0.00157 0.00047 58 3PX 0.00001 0.00007 -0.00007 -0.00010 0.00009 59 3PY -0.00003 -0.00009 0.00006 0.00001 -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 0.68070 3 2PX 0.71156 4 2PY 0.71156 5 2PZ 0.71156 6 3S 0.69083 7 3PX 0.34142 8 3PY 0.34142 9 3PZ 0.34142 10 4XX -0.01113 11 4YY -0.01113 12 4ZZ -0.01113 13 4XY 0.00731 14 4XZ 0.00731 15 4YZ 0.00731 16 2 H 1S 0.51537 17 2S 0.27858 18 3PX 0.00442 19 3PY 0.00399 20 3PZ 0.00442 21 3 H 1S 0.51537 22 2S 0.27858 23 3PX 0.00442 24 3PY 0.00442 25 3PZ 0.00399 26 4 H 1S 0.51537 27 2S 0.27858 28 3PX 0.00399 29 3PY 0.00442 30 3PZ 0.00442 31 5 C 1S 1.99197 32 2S 0.68070 33 2PX 0.71156 34 2PY 0.71156 35 2PZ 0.71156 36 3S 0.69083 37 3PX 0.34142 38 3PY 0.34142 39 3PZ 0.34142 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51537 47 2S 0.27858 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51537 52 2S 0.27858 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51537 57 2S 0.27858 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68070 63 2PX 0.71156 64 2PY 0.71156 65 2PZ 0.71156 66 3S 0.69083 67 3PX 0.34142 68 3PY 0.34142 69 3PZ 0.34142 70 4XX -0.01113 71 4YY -0.01113 72 4ZZ -0.01113 73 4XY 0.00731 74 4XZ 0.00731 75 4YZ 0.00731 76 10 H 1S 0.51537 77 2S 0.27858 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51537 82 2S 0.27858 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51537 87 2S 0.27858 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68070 93 2PX 0.71156 94 2PY 0.71156 95 2PZ 0.71156 96 3S 0.69083 97 3PX 0.34142 98 3PY 0.34142 99 3PZ 0.34142 100 4XX -0.01113 101 4YY -0.01113 102 4ZZ -0.01113 103 4XY 0.00731 104 4XZ 0.00731 105 4YZ 0.00731 106 14 H 1S 0.51537 107 2S 0.27858 108 3PX 0.00442 109 3PY 0.00442 110 3PZ 0.00399 111 15 H 1S 0.51537 112 2S 0.27858 113 3PX 0.00399 114 3PY 0.00442 115 3PZ 0.00442 116 16 H 1S 0.51537 117 2S 0.27858 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 1.21060 127 3PX 0.79624 128 3PY 0.79624 129 3PZ 0.79624 130 4S 0.14949 131 4PX 0.13212 132 4PY 0.13212 133 4PZ 0.13212 134 5XX 0.00065 135 5YY 0.00065 136 5ZZ 0.00065 137 5XY 0.05765 138 5XZ 0.05765 139 5YZ 0.05765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135703 0.377515 0.377515 0.377515 -0.032266 -0.001795 2 H 0.377515 0.484053 -0.016360 -0.016360 -0.001795 -0.000137 3 H 0.377515 -0.016360 0.484053 -0.016360 0.001668 0.000006 4 H 0.377515 -0.016360 -0.016360 0.484053 -0.001795 0.000785 5 C -0.032266 -0.001795 0.001668 -0.001795 5.135703 0.377515 6 H -0.001795 -0.000137 0.000006 0.000785 0.377515 0.484053 7 H 0.001668 0.000006 -0.000029 0.000006 0.377515 -0.016360 8 H -0.001795 0.000785 0.000006 -0.000137 0.377515 -0.016360 9 C -0.032266 0.001668 -0.001795 -0.001795 -0.032266 -0.001795 10 H -0.001795 0.000006 0.000785 -0.000137 0.001668 0.000006 11 H 0.001668 -0.000029 0.000006 0.000006 -0.001795 -0.000137 12 H -0.001795 0.000006 -0.000137 0.000785 -0.001795 0.000785 13 C -0.032266 -0.001795 -0.001795 0.001668 -0.032266 0.001668 14 H -0.001795 0.000785 -0.000137 0.000006 -0.001795 0.000006 15 H 0.001668 0.000006 0.000006 -0.000029 -0.001795 0.000006 16 H -0.001795 -0.000137 0.000785 0.000006 0.001668 -0.000029 17 P 0.345282 -0.021438 -0.021438 -0.021438 0.345282 -0.021438 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.032266 -0.001795 0.001668 -0.001795 2 H 0.000006 0.000785 0.001668 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001795 0.000785 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001795 -0.000137 0.000006 0.000785 5 C 0.377515 0.377515 -0.032266 0.001668 -0.001795 -0.001795 6 H -0.016360 -0.016360 -0.001795 0.000006 -0.000137 0.000785 7 H 0.484053 -0.016360 -0.001795 0.000006 0.000785 -0.000137 8 H -0.016360 0.484053 0.001668 -0.000029 0.000006 0.000006 9 C -0.001795 0.001668 5.135703 0.377515 0.377515 0.377515 10 H 0.000006 -0.000029 0.377515 0.484053 -0.016360 -0.016360 11 H 0.000785 0.000006 0.377515 -0.016360 0.484053 -0.016360 12 H -0.000137 0.000006 0.377515 -0.016360 -0.016360 0.484053 13 C -0.001795 -0.001795 -0.032266 -0.001795 -0.001795 0.001668 14 H -0.000137 0.000785 0.001668 0.000006 0.000006 -0.000029 15 H 0.000785 -0.000137 -0.001795 -0.000137 0.000785 0.000006 16 H 0.000006 0.000006 -0.001795 0.000785 -0.000137 0.000006 17 P -0.021438 -0.021438 0.345282 -0.021438 -0.021438 -0.021438 13 14 15 16 17 1 C -0.032266 -0.001795 0.001668 -0.001795 0.345282 2 H -0.001795 0.000785 0.000006 -0.000137 -0.021438 3 H -0.001795 -0.000137 0.000006 0.000785 -0.021438 4 H 0.001668 0.000006 -0.000029 0.000006 -0.021438 5 C -0.032266 -0.001795 -0.001795 0.001668 0.345282 6 H 0.001668 0.000006 0.000006 -0.000029 -0.021438 7 H -0.001795 -0.000137 0.000785 0.000006 -0.021438 8 H -0.001795 0.000785 -0.000137 0.000006 -0.021438 9 C -0.032266 0.001668 -0.001795 -0.001795 0.345282 10 H -0.001795 0.000006 -0.000137 0.000785 -0.021438 11 H -0.001795 0.000006 0.000785 -0.000137 -0.021438 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021438 13 C 5.135703 0.377515 0.377515 0.377515 0.345282 14 H 0.377515 0.484053 -0.016360 -0.016360 -0.021438 15 H 0.377515 -0.016360 0.484053 -0.016360 -0.021438 16 H 0.377515 -0.016360 -0.016360 0.484053 -0.021438 17 P 0.345282 -0.021438 -0.021438 -0.021438 13.150945 Mulliken charges: 1 1 C -0.510964 2 H 0.193223 3 H 0.193223 4 H 0.193223 5 C -0.510964 6 H 0.193223 7 H 0.193223 8 H 0.193223 9 C -0.510964 10 H 0.193223 11 H 0.193223 12 H 0.193223 13 C -0.510964 14 H 0.193223 15 H 0.193223 16 H 0.193223 17 P 0.725177 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068706 5 C 0.068706 9 C 0.068706 13 C 0.068706 17 P 0.725177 APT charges: 1 1 C -0.269684 2 H 0.068818 3 H 0.068818 4 H 0.068818 5 C -0.269684 6 H 0.068818 7 H 0.068818 8 H 0.068818 9 C -0.269684 10 H 0.068818 11 H 0.068818 12 H 0.068818 13 C -0.269684 14 H 0.068818 15 H 0.068818 16 H 0.068818 17 P 1.252921 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063230 5 C -0.063230 9 C -0.063230 13 C -0.063230 17 P 1.252921 Electronic spatial extent (au): = 603.1116 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= -31.2638 YY= -31.2638 ZZ= -31.2638 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= 1.9847 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8524 YYYY= -246.8524 ZZZZ= -246.8524 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3972 XXZZ= -74.3972 YYZZ= -74.3972 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626796953453D+02 E-N=-1.693576444854D+03 KE= 4.978542434397D+02 Symmetry A KE= 2.853339661140D+02 Symmetry B1 KE= 7.084009244191D+01 Symmetry B2 KE= 7.084009244191D+01 Symmetry B3 KE= 7.084009244191D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342848 106.043707 2 (T2)--O -10.376116 15.881640 3 (T2)--O -10.376116 15.881640 4 (T2)--O -10.376116 15.881640 5 (A1)--O -10.376111 15.882448 6 (A1)--O -6.808265 15.682457 7 (T2)--O -4.969807 14.704871 8 (T2)--O -4.969807 14.704871 9 (T2)--O -4.969807 14.704871 10 (A1)--O -0.992751 1.499388 11 (T2)--O -0.890858 1.374175 12 (T2)--O -0.890858 1.374175 13 (T2)--O -0.890858 1.374175 14 (A1)--O -0.733003 1.627684 15 (T2)--O -0.633755 1.029725 16 (T2)--O -0.633755 1.029725 17 (T2)--O -0.633755 1.029725 18 (E)--O -0.602268 0.965650 19 (E)--O -0.602268 0.965650 20 (T1)--O -0.578766 1.048146 21 (T1)--O -0.578766 1.048146 22 (T1)--O -0.578766 1.048146 23 (T2)--O -0.539283 1.381490 24 (T2)--O -0.539283 1.381490 25 (T2)--O -0.539283 1.381490 26 (T2)--V -0.110047 1.504146 27 (T2)--V -0.110047 1.504146 28 (T2)--V -0.110047 1.504146 29 (A1)--V -0.101538 0.893007 30 (A1)--V -0.050991 2.726482 31 (E)--V -0.041281 0.829325 32 (E)--V -0.041281 0.829325 33 (T2)--V -0.038241 0.862944 34 (T2)--V -0.038241 0.862944 35 (T2)--V -0.038241 0.862944 36 (T2)--V 0.006376 1.143555 37 (T2)--V 0.006376 1.143555 38 (T2)--V 0.006376 1.143555 39 (T1)--V 0.025572 1.012204 40 (T1)--V 0.025572 1.012204 41 (T1)--V 0.025572 1.012204 42 (T2)--V 0.197218 1.952128 43 (T2)--V 0.197218 1.952128 44 (T2)--V 0.197218 1.952128 45 (E)--V 0.247599 1.735057 46 (E)--V 0.247599 1.735057 47 (A1)--V 0.296721 1.650436 48 (T2)--V 0.435786 1.925093 49 (T2)--V 0.435786 1.925093 50 (T2)--V 0.435786 1.925093 51 (T2)--V 0.467377 1.878474 52 (T2)--V 0.467377 1.878474 53 (T2)--V 0.467377 1.878474 54 (A1)--V 0.474030 1.859498 55 (E)--V 0.569662 1.890959 56 (E)--V 0.569662 1.890959 57 (T1)--V 0.576893 1.779483 58 (T1)--V 0.576893 1.779483 59 (T1)--V 0.576893 1.779483 60 (T2)--V 0.685471 2.264941 61 (T2)--V 0.685471 2.264941 62 (T2)--V 0.685471 2.264941 63 (T1)--V 0.697375 2.477523 64 (T1)--V 0.697375 2.477523 65 (T1)--V 0.697375 2.477523 66 (A1)--V 0.711070 2.552108 67 (T2)--V 0.716203 2.657929 68 (T2)--V 0.716203 2.657929 69 (T2)--V 0.716203 2.657929 70 (E)--V 0.741098 2.422216 71 (E)--V 0.741098 2.422216 72 (T2)--V 0.816157 2.752736 73 (T2)--V 0.816157 2.752736 74 (T2)--V 0.816157 2.752736 75 (T2)--V 1.095701 2.254691 76 (T2)--V 1.095701 2.254691 77 (T2)--V 1.095701 2.254691 78 (T1)--V 1.228251 2.454552 79 (T1)--V 1.228251 2.454552 80 (T1)--V 1.228251 2.454552 81 (A1)--V 1.238391 2.314780 82 (E)--V 1.307238 2.554040 83 (E)--V 1.307238 2.554040 84 (T2)--V 1.505767 2.729333 85 (T2)--V 1.505767 2.729333 86 (T2)--V 1.505767 2.729333 87 (A1)--V 1.751104 3.728106 88 (T1)--V 1.852315 2.841549 89 (T1)--V 1.852315 2.841549 90 (T1)--V 1.852315 2.841549 91 (A2)--V 1.853295 2.835621 92 (E)--V 1.874335 3.113406 93 (E)--V 1.874335 3.113406 94 (T2)--V 1.880074 3.197196 95 (T2)--V 1.880074 3.197196 96 (T2)--V 1.880074 3.197196 97 (T1)--V 1.932735 3.277252 98 (T1)--V 1.932735 3.277252 99 (T1)--V 1.932735 3.277252 100 (T2)--V 1.965383 3.591650 101 (T2)--V 1.965383 3.591650 102 (T2)--V 1.965383 3.591650 103 (T1)--V 2.146824 3.208620 104 (T1)--V 2.146824 3.208620 105 (T1)--V 2.146824 3.208620 106 (T2)--V 2.191089 3.327964 107 (T2)--V 2.191089 3.327964 108 (T2)--V 2.191089 3.327964 109 (E)--V 2.194101 3.379261 110 (E)--V 2.194101 3.379261 111 (A1)--V 2.419658 3.507178 112 (T2)--V 2.475094 3.540472 113 (T2)--V 2.475094 3.540472 114 (T2)--V 2.475094 3.540472 115 (E)--V 2.611375 3.783969 116 (E)--V 2.611375 3.783969 117 (T1)--V 2.653683 3.780621 118 (T1)--V 2.653683 3.780621 119 (T1)--V 2.653683 3.780621 120 (T2)--V 2.673894 3.825403 121 (T2)--V 2.673894 3.825403 122 (T2)--V 2.673894 3.825403 123 (A1)--V 2.958302 5.191332 124 (T2)--V 3.006571 4.925830 125 (T2)--V 3.006571 4.925830 126 (T2)--V 3.006571 4.925830 127 (T2)--V 3.224608 5.073325 128 (T2)--V 3.224608 5.073325 129 (T2)--V 3.224608 5.073325 130 (E)--V 3.243354 5.076193 131 (E)--V 3.243354 5.076193 132 (T1)--V 3.251594 5.055316 133 (T1)--V 3.251594 5.055316 134 (T1)--V 3.251594 5.055316 135 (A1)--V 3.349717 10.516650 136 (A1)--V 4.262495 9.986732 137 (T2)--V 4.273432 10.005150 138 (T2)--V 4.273432 10.005150 139 (T2)--V 4.273432 10.005150 Total kinetic energy from orbitals= 4.978542434397D+02 Exact polarizability: 60.521 0.000 60.521 0.000 0.000 60.521 Approx polarizability: 83.291 0.000 83.291 0.000 0.000 83.291 ******************************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+ Freq Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25526 2 C 1 S Val( 2S) 1.20598 -0.52900 3 C 1 S Ryd( 3S) 0.00142 1.00830 4 C 1 S Ryd( 4S) 0.00001 4.10824 5 C 1 px Val( 2p) 1.28200 -0.31706 6 C 1 px Ryd( 3p) 0.00146 0.48998 7 C 1 py Val( 2p) 1.28200 -0.31706 8 C 1 py Ryd( 3p) 0.00146 0.48998 9 C 1 pz Val( 2p) 1.28200 -0.31706 10 C 1 pz Ryd( 3p) 0.00146 0.48998 11 C 1 dxy Ryd( 3d) 0.00094 2.23939 12 C 1 dxz Ryd( 3d) 0.00094 2.23939 13 C 1 dyz Ryd( 3d) 0.00094 2.23939 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) 0.70113 -0.07623 17 H 2 S Ryd( 2S) 0.00056 0.49628 18 H 2 px Ryd( 2p) 0.00017 2.37137 19 H 2 py Ryd( 2p) 0.00014 2.35314 20 H 2 pz Ryd( 2p) 0.00017 2.37137 21 H 3 S Val( 1S) 0.70113 -0.07623 22 H 3 S Ryd( 2S) 0.00056 0.49628 23 H 3 px Ryd( 2p) 0.00017 2.37137 24 H 3 py Ryd( 2p) 0.00017 2.37137 25 H 3 pz Ryd( 2p) 0.00014 2.35314 26 H 4 S Val( 1S) 0.70113 -0.07623 27 H 4 S Ryd( 2S) 0.00056 0.49628 28 H 4 px Ryd( 2p) 0.00014 2.35314 29 H 4 py Ryd( 2p) 0.00017 2.37137 30 H 4 pz Ryd( 2p) 0.00017 2.37137 31 C 5 S Cor( 1S) 1.99942 -10.25526 32 C 5 S Val( 2S) 1.20598 -0.52900 33 C 5 S Ryd( 3S) 0.00142 1.00830 34 C 5 S Ryd( 4S) 0.00001 4.10824 35 C 5 px Val( 2p) 1.28200 -0.31706 36 C 5 px Ryd( 3p) 0.00146 0.48998 37 C 5 py Val( 2p) 1.28200 -0.31706 38 C 5 py Ryd( 3p) 0.00146 0.48998 39 C 5 pz Val( 2p) 1.28200 -0.31706 40 C 5 pz Ryd( 3p) 0.00146 0.48998 41 C 5 dxy Ryd( 3d) 0.00094 2.23939 42 C 5 dxz Ryd( 3d) 0.00094 2.23939 43 C 5 dyz Ryd( 3d) 0.00094 2.23939 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) 0.70113 -0.07623 47 H 6 S Ryd( 2S) 0.00056 0.49628 48 H 6 px Ryd( 2p) 0.00017 2.37137 49 H 6 py Ryd( 2p) 0.00014 2.35314 50 H 6 pz Ryd( 2p) 0.00017 2.37137 51 H 7 S Val( 1S) 0.70113 -0.07623 52 H 7 S Ryd( 2S) 0.00056 0.49628 53 H 7 px Ryd( 2p) 0.00017 2.37137 54 H 7 py Ryd( 2p) 0.00017 2.37137 55 H 7 pz Ryd( 2p) 0.00014 2.35314 56 H 8 S Val( 1S) 0.70113 -0.07623 57 H 8 S Ryd( 2S) 0.00056 0.49628 58 H 8 px Ryd( 2p) 0.00014 2.35314 59 H 8 py Ryd( 2p) 0.00017 2.37137 60 H 8 pz Ryd( 2p) 0.00017 2.37137 61 C 9 S Cor( 1S) 1.99942 -10.25526 62 C 9 S Val( 2S) 1.20598 -0.52900 63 C 9 S Ryd( 3S) 0.00142 1.00830 64 C 9 S Ryd( 4S) 0.00001 4.10824 65 C 9 px Val( 2p) 1.28200 -0.31706 66 C 9 px Ryd( 3p) 0.00146 0.48998 67 C 9 py Val( 2p) 1.28200 -0.31706 68 C 9 py Ryd( 3p) 0.00146 0.48998 69 C 9 pz Val( 2p) 1.28200 -0.31706 70 C 9 pz Ryd( 3p) 0.00146 0.48998 71 C 9 dxy Ryd( 3d) 0.00094 2.23939 72 C 9 dxz Ryd( 3d) 0.00094 2.23939 73 C 9 dyz Ryd( 3d) 0.00094 2.23939 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) 0.70113 -0.07623 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00014 2.35314 79 H 10 py Ryd( 2p) 0.00017 2.37137 80 H 10 pz Ryd( 2p) 0.00017 2.37137 81 H 11 S Val( 1S) 0.70113 -0.07623 82 H 11 S Ryd( 2S) 0.00056 0.49628 83 H 11 px Ryd( 2p) 0.00017 2.37137 84 H 11 py Ryd( 2p) 0.00014 2.35314 85 H 11 pz Ryd( 2p) 0.00017 2.37137 86 H 12 S Val( 1S) 0.70113 -0.07623 87 H 12 S Ryd( 2S) 0.00056 0.49628 88 H 12 px Ryd( 2p) 0.00017 2.37137 89 H 12 py Ryd( 2p) 0.00017 2.37137 90 H 12 pz Ryd( 2p) 0.00014 2.35314 91 C 13 S Cor( 1S) 1.99942 -10.25526 92 C 13 S Val( 2S) 1.20598 -0.52900 93 C 13 S Ryd( 3S) 0.00142 1.00830 94 C 13 S Ryd( 4S) 0.00001 4.10824 95 C 13 px Val( 2p) 1.28200 -0.31706 96 C 13 px Ryd( 3p) 0.00146 0.48998 97 C 13 py Val( 2p) 1.28200 -0.31706 98 C 13 py Ryd( 3p) 0.00146 0.48998 99 C 13 pz Val( 2p) 1.28200 -0.31706 100 C 13 pz Ryd( 3p) 0.00146 0.48998 101 C 13 dxy Ryd( 3d) 0.00094 2.23939 102 C 13 dxz Ryd( 3d) 0.00094 2.23939 103 C 13 dyz Ryd( 3d) 0.00094 2.23939 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) 0.70113 -0.07623 107 H 14 S Ryd( 2S) 0.00056 0.49628 108 H 14 px Ryd( 2p) 0.00017 2.37137 109 H 14 py Ryd( 2p) 0.00017 2.37137 110 H 14 pz Ryd( 2p) 0.00014 2.35314 111 H 15 S Val( 1S) 0.70113 -0.07623 112 H 15 S Ryd( 2S) 0.00056 0.49628 113 H 15 px Ryd( 2p) 0.00014 2.35314 114 H 15 py Ryd( 2p) 0.00017 2.37137 115 H 15 pz Ryd( 2p) 0.00017 2.37137 116 H 16 S Val( 1S) 0.70113 -0.07623 117 H 16 S Ryd( 2S) 0.00056 0.49628 118 H 16 px Ryd( 2p) 0.00017 2.37137 119 H 16 py Ryd( 2p) 0.00014 2.35314 120 H 16 pz Ryd( 2p) 0.00017 2.37137 121 P 17 S Cor( 1S) 2.00000 -76.49163 122 P 17 S Cor( 2S) 1.99865 -7.46653 123 P 17 S Val( 3S) 1.03686 -0.56883 124 P 17 S Ryd( 4S) 0.00204 0.50111 125 P 17 S Ryd( 5S) 0.00000 3.25255 126 P 17 px Cor( 2p) 1.99983 -4.96018 127 P 17 px Val( 3p) 0.75042 -0.24742 128 P 17 px Ryd( 4p) 0.00056 0.22890 129 P 17 py Cor( 2p) 1.99983 -4.96018 130 P 17 py Val( 3p) 0.75042 -0.24742 131 P 17 py Ryd( 4p) 0.00056 0.22890 132 P 17 pz Cor( 2p) 1.99983 -4.96018 133 P 17 pz Val( 3p) 0.75042 -0.24742 134 P 17 pz Ryd( 4p) 0.00056 0.22890 135 P 17 dxy Ryd( 3d) 0.01133 0.87833 136 P 17 dxz Ryd( 3d) 0.01133 0.87833 137 P 17 dyz Ryd( 3d) 0.01133 0.87833 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65131 139 P 17 dz2 Ryd( 3d) 0.00448 0.65131 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 -1.06023 1.99942 5.05199 0.00883 7.06023 H 2 0.29782 0.00000 0.70113 0.00104 0.70218 H 3 0.29782 0.00000 0.70113 0.00104 0.70218 H 4 0.29782 0.00000 0.70113 0.00104 0.70218 C 5 -1.06023 1.99942 5.05199 0.00883 7.06023 H 6 0.29782 0.00000 0.70113 0.00104 0.70218 H 7 0.29782 0.00000 0.70113 0.00104 0.70218 H 8 0.29782 0.00000 0.70113 0.00104 0.70218 C 9 -1.06023 1.99942 5.05199 0.00883 7.06023 H 10 0.29782 0.00000 0.70113 0.00104 0.70218 H 11 0.29782 0.00000 0.70113 0.00104 0.70218 H 12 0.29782 0.00000 0.70113 0.00104 0.70218 C 13 -1.06023 1.99942 5.05199 0.00883 7.06023 H 14 0.29782 0.00000 0.70113 0.00104 0.70218 H 15 0.29782 0.00000 0.70113 0.00104 0.70218 H 16 0.29782 0.00000 0.70113 0.00104 0.70218 P 17 1.66707 9.99814 3.28813 0.04667 13.33293 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09450 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90550 ( 99.8110% of 50) Natural Rydberg Basis 0.09450 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72319 0.27681 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 31.72739 ( 99.148% of 32) ================== ============================ Total Lewis 49.72319 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22650 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27681 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98385) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 2. (1.98385) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 3. (1.98385) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 4. (1.98031) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 ( 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. (1.98385) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98385) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98385) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98031) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 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. (1.98385) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 10. (1.98385) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 11. (1.98385) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 12. (1.98031) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 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. (1.98385) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (1.98385) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 15. (1.98385) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 16. (1.98031) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 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( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0961 0.0961 0.0961 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1782 -0.1752 0.1433 0.0021 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 -0.1047 0.0021 -0.1433 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0164 -0.4341 0.0164 -0.4341 0.0164 -0.4341 0.2580 0.2580 0.2580 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.1670 -0.0989 37. (0.00007) RY*( 2) H 2 s( 4.57%)p20.88( 95.43%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.0989 -0.1670 41. (0.00007) RY*( 2) H 3 s( 4.57%)p20.88( 95.43%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1670 -0.0989 -0.0989 45. (0.00007) RY*( 2) H 4 s( 4.57%)p20.88( 95.43%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0961 -0.0961 -0.0961 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1782 -0.1752 -0.1433 -0.0021 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 0.1047 0.0021 -0.1433 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0164 0.4341 -0.0164 0.4341 0.0164 -0.4341 0.2580 -0.2580 -0.2580 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.1670 -0.0989 59. (0.00007) RY*( 2) H 6 s( 4.57%)p20.88( 95.43%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.0989 -0.1670 63. (0.00007) RY*( 2) H 7 s( 4.57%)p20.88( 95.43%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1670 0.0989 -0.0989 67. (0.00007) RY*( 2) H 8 s( 4.57%)p20.88( 95.43%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0961 0.0961 -0.0961 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1782 0.1752 0.1433 0.0021 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 -0.1047 -0.0021 0.1433 73. (0.00016) RY*( 4) C 9 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0164 0.4341 0.0164 -0.4341 -0.0164 0.4341 -0.2580 0.2580 -0.2580 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1670 -0.0989 0.0989 81. (0.00007) RY*( 2) H 10 s( 4.57%)p20.88( 95.43%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.1670 0.0989 85. (0.00007) RY*( 2) H 11 s( 4.57%)p20.88( 95.43%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.0989 0.1670 89. (0.00007) RY*( 2) H 12 s( 4.57%)p20.88( 95.43%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0961 -0.0961 0.0961 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1782 0.1752 -0.1433 -0.0021 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 0.1047 -0.0021 0.1433 95. (0.00016) RY*( 4) C 13 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0164 -0.4341 -0.0164 0.4341 -0.0164 0.4341 -0.2580 -0.2580 0.2580 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.0989 0.1670 103. (0.00007) RY*( 2) H 14 s( 4.57%)p20.88( 95.43%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1670 0.0989 0.0989 107. (0.00007) RY*( 2) H 15 s( 4.57%)p20.88( 95.43%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.1670 0.0989 111. (0.00007) RY*( 2) H 16 s( 4.57%)p20.88( 95.43%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00448) 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. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.1211 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0029 ( 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%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -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%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 127. (0.04345) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 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%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -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%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 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%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 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. (0.04345) BD*( 1) C 9 - P 17 ( 40.43%) 0.6358* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 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%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 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%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 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 54.5 315.5 54.0 316.6 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 124.8 45.0 123.8 45.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 134.5 54.0 133.4 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.5 126.0 46.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.5 126.0 223.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 135.0 56.2 135.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 55.2 315.0 56.2 315.0 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 225.5 126.0 226.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 44.5 126.0 43.4 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /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 1.98385 -0.69147 135(v) 2. BD ( 1) C 1 - H 3 1.98385 -0.69147 131(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69147 139(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78613 131(g),135(g),139(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 1.98385 -0.69147 139(v) 6. BD ( 1) C 5 - H 7 1.98385 -0.69147 127(v) 7. BD ( 1) C 5 - H 8 1.98385 -0.69147 135(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78613 127(g),135(g),139(g),125(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98385 -0.69147 131(v) 10. BD ( 1) C 9 - H 11 1.98385 -0.69147 127(v) 11. BD ( 1) C 9 - H 12 1.98385 -0.69147 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78613 127(g),131(g),139(g),124(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 1.98385 -0.69147 135(v) 14. BD ( 1) C 13 - H 15 1.98385 -0.69147 127(v) 15. BD ( 1) C 13 - H 16 1.98385 -0.69147 131(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78613 127(g),131(g),135(g),126(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25525 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25525 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25525 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25525 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49162 22. CR ( 2) P 17 1.99865 -7.46628 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96019 24. CR ( 4) P 17 1.99983 -4.96019 25. CR ( 5) P 17 1.99983 -4.96019 26. RY*( 1) C 1 0.00114 0.96566 27. RY*( 2) C 1 0.00094 0.65362 28. RY*( 3) C 1 0.00094 0.65362 29. RY*( 4) C 1 0.00016 0.83839 30. RY*( 5) C 1 0.00001 4.05532 31. RY*( 6) C 1 0.00001 2.03311 32. RY*( 7) C 1 0.00001 2.04858 33. RY*( 8) C 1 0.00001 2.05975 34. RY*( 9) C 1 0.00001 1.74783 35. RY*( 10) C 1 0.00001 1.74779 36. RY*( 1) H 2 0.00059 0.56857 37. RY*( 2) H 2 0.00007 2.06279 38. RY*( 3) H 2 0.00005 2.14040 39. RY*( 4) H 2 0.00000 2.81566 40. RY*( 1) H 3 0.00059 0.56857 41. RY*( 2) H 3 0.00007 2.06279 42. RY*( 3) H 3 0.00005 2.14040 43. RY*( 4) H 3 0.00000 2.81566 44. RY*( 1) H 4 0.00059 0.56857 45. RY*( 2) H 4 0.00007 2.06279 46. RY*( 3) H 4 0.00005 2.14040 47. RY*( 4) H 4 0.00000 2.81566 48. RY*( 1) C 5 0.00114 0.96566 49. RY*( 2) C 5 0.00094 0.65362 50. RY*( 3) C 5 0.00094 0.65362 51. RY*( 4) C 5 0.00016 0.83839 52. RY*( 5) C 5 0.00001 4.05532 53. RY*( 6) C 5 0.00001 2.03311 54. RY*( 7) C 5 0.00001 2.04858 55. RY*( 8) C 5 0.00001 2.05975 56. RY*( 9) C 5 0.00001 1.74783 57. RY*( 10) C 5 0.00001 1.74779 58. RY*( 1) H 6 0.00059 0.56857 59. RY*( 2) H 6 0.00007 2.06279 60. RY*( 3) H 6 0.00005 2.14040 61. RY*( 4) H 6 0.00000 2.81566 62. RY*( 1) H 7 0.00059 0.56857 63. RY*( 2) H 7 0.00007 2.06279 64. RY*( 3) H 7 0.00005 2.14040 65. RY*( 4) H 7 0.00000 2.81566 66. RY*( 1) H 8 0.00059 0.56857 67. RY*( 2) H 8 0.00007 2.06279 68. RY*( 3) H 8 0.00005 2.14040 69. RY*( 4) H 8 0.00000 2.81566 70. RY*( 1) C 9 0.00114 0.96566 71. RY*( 2) C 9 0.00094 0.65362 72. RY*( 3) C 9 0.00094 0.65362 73. RY*( 4) C 9 0.00016 0.83839 74. RY*( 5) C 9 0.00001 4.05532 75. RY*( 6) C 9 0.00001 2.03311 76. RY*( 7) C 9 0.00001 2.04858 77. RY*( 8) C 9 0.00001 2.05975 78. RY*( 9) C 9 0.00001 1.74783 79. RY*( 10) C 9 0.00001 1.74779 80. RY*( 1) H 10 0.00059 0.56857 81. RY*( 2) H 10 0.00007 2.06279 82. RY*( 3) H 10 0.00005 2.14040 83. RY*( 4) H 10 0.00000 2.81566 84. RY*( 1) H 11 0.00059 0.56857 85. RY*( 2) H 11 0.00007 2.06279 86. RY*( 3) H 11 0.00005 2.14040 87. RY*( 4) H 11 0.00000 2.81566 88. RY*( 1) H 12 0.00059 0.56857 89. RY*( 2) H 12 0.00007 2.06279 90. RY*( 3) H 12 0.00005 2.14040 91. RY*( 4) H 12 0.00000 2.81566 92. RY*( 1) C 13 0.00114 0.96566 93. RY*( 2) C 13 0.00094 0.65362 94. RY*( 3) C 13 0.00094 0.65362 95. RY*( 4) C 13 0.00016 0.83839 96. RY*( 5) C 13 0.00001 4.05532 97. RY*( 6) C 13 0.00001 2.03311 98. RY*( 7) C 13 0.00001 2.04858 99. RY*( 8) C 13 0.00001 2.05975 100. RY*( 9) C 13 0.00001 1.74783 101. RY*( 10) C 13 0.00001 1.74779 102. RY*( 1) H 14 0.00059 0.56857 103. RY*( 2) H 14 0.00007 2.06279 104. RY*( 3) H 14 0.00005 2.14040 105. RY*( 4) H 14 0.00000 2.81566 106. RY*( 1) H 15 0.00059 0.56857 107. RY*( 2) H 15 0.00007 2.06279 108. RY*( 3) H 15 0.00005 2.14040 109. RY*( 4) H 15 0.00000 2.81566 110. RY*( 1) H 16 0.00059 0.56857 111. RY*( 2) H 16 0.00007 2.06279 112. RY*( 3) H 16 0.00005 2.14040 113. RY*( 4) H 16 0.00000 2.81566 114. RY*( 1) P 17 0.00546 0.85502 115. RY*( 2) P 17 0.00546 0.85502 116. RY*( 3) P 17 0.00546 0.85502 117. RY*( 4) P 17 0.00448 0.65131 118. RY*( 5) P 17 0.00448 0.65131 119. RY*( 6) P 17 0.00204 0.50084 120. RY*( 7) P 17 0.00048 0.22989 121. RY*( 8) P 17 0.00048 0.22989 122. RY*( 9) P 17 0.00048 0.22989 123. RY*( 10) P 17 0.00000 3.25255 124. BD*( 1) C 1 - H 2 0.00439 0.27762 125. BD*( 1) C 1 - H 3 0.00439 0.27762 126. BD*( 1) C 1 - H 4 0.00439 0.27762 127. BD*( 1) C 1 - P 17 0.04345 0.03228 128. BD*( 1) C 5 - H 6 0.00439 0.27762 129. BD*( 1) C 5 - H 7 0.00439 0.27762 130. BD*( 1) C 5 - H 8 0.00439 0.27762 131. BD*( 1) C 5 - P 17 0.04345 0.03228 132. BD*( 1) C 9 - H 10 0.00439 0.27762 133. BD*( 1) C 9 - H 11 0.00439 0.27762 134. BD*( 1) C 9 - H 12 0.00439 0.27762 135. BD*( 1) C 9 - P 17 0.04345 0.03228 136. BD*( 1) C 13 - H 14 0.00439 0.27762 137. BD*( 1) C 13 - H 15 0.00439 0.27762 138. BD*( 1) C 13 - H 16 0.00439 0.27762 139. BD*( 1) C 13 - P 17 0.04345 0.03228 ------------------------------- Total Lewis 49.72319 ( 99.4464%) Valence non-Lewis 0.22650 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0003 0.0014 0.0015 24.7544 24.7544 24.7544 Low frequencies --- 160.0917 194.8201 194.8201 Diagonal vibrational polarizability: 3.5297112 3.5297112 3.5297112 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 160.0917 194.8201 194.8201 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0152 0.0229 0.0229 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.00 0.01 2 1 0.20 0.00 -0.20 0.06 -0.04 -0.05 -0.29 -0.01 0.29 3 1 -0.20 0.20 0.00 -0.03 0.03 0.01 0.28 -0.28 0.02 4 1 0.00 -0.20 0.20 0.02 -0.07 0.07 -0.01 0.27 -0.27 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.02 -0.01 6 1 -0.20 0.00 -0.20 -0.29 0.01 -0.29 -0.05 -0.04 -0.06 7 1 0.20 -0.20 0.00 0.27 -0.27 -0.01 0.07 -0.07 -0.02 8 1 0.00 0.20 0.20 -0.02 0.28 0.28 0.01 0.03 0.03 9 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 0.00 0.01 10 1 0.00 -0.20 -0.20 0.02 0.07 0.07 -0.01 -0.27 -0.27 11 1 -0.20 0.00 0.20 0.06 0.04 -0.05 -0.29 0.01 0.30 12 1 0.20 0.20 0.00 -0.03 -0.03 0.01 0.28 0.28 0.02 13 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 -0.01 14 1 -0.20 -0.20 0.00 0.27 0.27 -0.01 0.07 0.07 -0.02 15 1 0.00 0.20 -0.20 -0.02 -0.28 0.28 0.01 -0.03 0.03 16 1 0.20 0.00 0.20 -0.30 -0.01 -0.30 -0.05 0.04 -0.06 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 194.8201 223.0145 223.0145 Red. masses -- 1.0255 2.3412 2.3412 Frc consts -- 0.0229 0.0686 0.0686 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.07 0.14 -0.07 -0.12 0.00 0.12 2 1 0.19 0.00 -0.19 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 -0.08 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 0.19 0.00 0.19 0.00 -0.29 0.00 0.17 0.00 0.17 7 1 -0.22 0.21 -0.03 0.15 -0.15 -0.15 0.08 -0.09 0.25 8 1 -0.03 -0.21 -0.22 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 -0.21 0.15 0.15 0.15 0.25 -0.09 -0.09 11 1 -0.18 0.00 0.18 0.00 0.29 0.00 0.17 0.00 -0.17 12 1 0.21 0.21 -0.03 0.15 0.15 0.15 0.08 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 -0.08 -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 -0.18 0.00 -0.18 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 -- 270.9581 270.9581 270.9581 Red. masses -- 2.4770 2.4770 2.4770 Frc consts -- 0.1071 0.1071 0.1071 IR Inten -- 1.7701 1.7701 1.7701 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 0.00 0.25 0.00 0.10 0.28 0.10 -0.18 0.00 0.18 3 1 -0.20 0.06 -0.19 -0.05 0.14 -0.04 -0.04 0.14 0.31 4 1 -0.19 0.06 -0.20 -0.05 0.14 -0.04 -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 0.01 -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 0.04 8 1 -0.19 0.06 0.20 -0.32 -0.14 -0.04 -0.04 0.14 0.04 9 6 0.10 0.05 0.10 0.03 -0.14 0.03 -0.11 0.00 0.11 10 1 0.19 0.06 0.20 -0.04 -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 -0.04 -0.14 -0.04 -0.04 -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 -0.14 -0.32 -0.04 -0.14 0.04 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 0.00 -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 -- 614.5051 756.3443 756.3443 Red. masses -- 3.9100 3.5882 3.5882 Frc consts -- 0.8699 1.2094 1.2094 IR Inten -- 0.0000 4.2651 4.2651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.08 -0.03 -0.08 0.17 0.19 0.17 2 1 -0.14 -0.14 -0.14 -0.20 -0.26 -0.20 0.13 0.11 0.13 3 1 -0.14 -0.14 -0.14 0.06 -0.05 0.03 0.22 0.18 0.21 4 1 -0.14 -0.14 -0.14 0.03 -0.05 0.06 0.22 0.19 0.23 5 6 0.15 0.15 -0.15 -0.13 -0.07 0.11 0.00 0.02 -0.07 6 1 0.14 0.14 -0.14 -0.20 -0.27 0.24 0.12 0.07 0.00 7 1 0.14 0.14 -0.14 -0.03 -0.14 0.07 -0.09 -0.13 0.17 8 1 0.14 0.14 -0.14 0.03 -0.05 -0.02 0.18 0.18 -0.09 9 6 0.15 -0.15 0.15 0.16 -0.12 0.16 0.10 -0.15 0.10 10 1 0.14 -0.14 0.14 0.08 -0.14 0.06 0.20 -0.14 0.22 11 1 0.14 -0.14 0.14 0.24 -0.28 0.24 0.01 0.04 0.01 12 1 0.14 -0.14 0.14 0.07 -0.14 0.08 0.22 -0.13 0.20 13 6 -0.15 0.15 0.15 0.11 -0.07 -0.13 -0.07 0.02 0.00 14 1 -0.14 0.14 0.14 -0.02 -0.05 0.03 -0.09 0.18 0.18 15 1 -0.14 0.14 0.14 0.07 -0.14 -0.03 0.17 -0.13 -0.09 16 1 -0.14 0.14 0.14 0.24 -0.27 -0.20 0.00 0.07 0.12 17 15 0.00 0.00 0.00 -0.03 0.17 -0.03 -0.12 -0.05 -0.12 13 14 15 T2 T1 T1 Frequencies -- 756.3443 823.6532 823.6532 Red. masses -- 3.5882 1.1711 1.1711 Frc consts -- 1.2094 0.4681 0.4681 IR Inten -- 4.2651 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 -0.04 0.04 0.00 0.00 0.05 -0.04 2 1 0.06 0.00 -0.07 -0.09 -0.22 -0.20 -0.22 -0.26 -0.13 3 1 -0.09 -0.16 -0.19 0.09 -0.12 -0.02 0.22 0.10 0.24 4 1 0.18 0.16 0.09 0.24 0.12 0.20 0.02 -0.10 0.12 5 6 0.14 0.18 -0.14 0.04 -0.05 0.00 0.00 0.04 0.04 6 1 0.07 0.03 -0.07 0.13 0.26 -0.22 -0.20 -0.22 0.09 7 1 0.23 0.17 -0.22 -0.12 0.10 0.02 0.20 0.12 -0.24 8 1 0.21 0.16 -0.23 -0.24 -0.10 0.22 -0.02 -0.12 -0.09 9 6 -0.04 0.00 0.04 -0.04 -0.04 0.00 0.00 -0.05 -0.04 10 1 0.18 -0.16 0.09 0.24 -0.12 0.20 0.02 0.10 0.12 11 1 0.07 0.00 -0.07 -0.09 0.22 -0.20 -0.22 0.26 -0.13 12 1 -0.09 0.16 -0.19 0.09 0.12 -0.02 0.22 -0.10 0.24 13 6 0.14 -0.18 -0.14 0.04 0.05 0.00 0.00 -0.04 0.04 14 1 0.23 -0.17 -0.22 -0.12 -0.10 0.02 0.20 -0.12 -0.24 15 1 0.22 -0.16 -0.23 -0.24 0.10 0.22 -0.02 0.12 -0.09 16 1 0.07 -0.03 -0.07 0.13 -0.26 -0.22 -0.20 0.22 0.09 17 15 -0.12 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.6532 973.3252 973.3252 Red. masses -- 1.1711 1.2988 1.2988 Frc consts -- 0.4681 0.7249 0.7249 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 -0.11 -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 0.11 -0.23 -0.22 -0.12 -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 -0.12 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 0.12 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 0.11 -0.23 0.22 0.12 -0.13 0.01 0.18 16 1 -0.11 0.00 -0.11 -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 -- 1013.2546 1013.2546 1013.2546 Red. masses -- 1.5934 1.5934 1.5934 Frc consts -- 0.9639 0.9639 0.9639 IR Inten -- 77.7471 77.7471 77.7471 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 0.04 2 1 0.14 0.00 -0.14 -0.18 -0.25 -0.18 0.13 0.18 0.13 3 1 -0.13 -0.27 -0.27 0.22 0.01 0.15 -0.09 0.03 -0.04 4 1 0.27 0.27 0.13 0.15 0.01 0.22 -0.04 0.03 -0.09 5 6 -0.04 0.03 0.04 -0.03 0.08 0.01 0.07 0.01 0.07 6 1 -0.15 -0.21 0.15 -0.15 -0.23 0.18 -0.16 -0.03 -0.12 7 1 0.11 -0.03 -0.06 0.19 -0.02 -0.12 0.15 0.27 -0.28 8 1 0.06 -0.03 -0.11 0.18 0.04 -0.22 -0.25 -0.26 0.10 9 6 -0.07 0.00 0.07 0.02 0.07 0.02 0.04 0.04 0.04 10 1 0.27 -0.27 0.13 -0.14 0.01 -0.19 -0.08 -0.03 -0.14 11 1 0.14 0.00 -0.14 0.15 -0.21 0.15 0.17 -0.23 0.17 12 1 -0.13 0.27 -0.27 -0.19 0.01 -0.14 -0.14 -0.03 -0.08 13 6 -0.04 -0.03 0.04 0.01 0.08 -0.03 0.07 0.01 0.07 14 1 0.11 0.03 -0.06 -0.22 0.04 0.18 0.10 -0.26 -0.25 15 1 0.06 0.03 -0.11 -0.12 -0.02 0.19 -0.28 0.27 0.15 16 1 -0.15 0.21 0.15 0.18 -0.23 -0.15 -0.12 -0.03 -0.16 17 15 0.07 0.00 -0.07 0.01 -0.09 0.01 -0.07 -0.01 -0.07 22 23 24 T2 T2 T2 Frequencies -- 1361.8519 1361.8519 1361.8519 Red. masses -- 1.2055 1.2055 1.2055 Frc consts -- 1.3172 1.3172 1.3172 IR Inten -- 21.0377 21.0377 21.0377 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.06 -0.06 -0.06 0.02 0.03 0.02 2 1 -0.01 -0.06 -0.04 0.17 0.39 0.16 -0.07 -0.16 -0.07 3 1 -0.02 -0.03 -0.05 0.17 0.16 0.38 -0.06 -0.08 -0.17 4 1 -0.06 -0.01 -0.03 0.38 0.16 0.17 -0.17 -0.08 -0.06 5 6 -0.05 -0.05 0.05 -0.02 -0.02 0.01 0.04 0.04 -0.04 6 1 0.14 0.33 -0.14 0.06 0.10 -0.03 -0.10 -0.24 0.11 7 1 0.15 0.13 -0.33 0.05 0.03 -0.10 -0.09 -0.12 0.25 8 1 0.33 0.13 -0.15 0.09 0.05 -0.03 -0.25 -0.12 0.09 9 6 0.00 0.00 0.01 -0.05 0.04 -0.05 -0.05 0.05 -0.05 10 1 -0.03 0.00 -0.02 0.28 -0.11 0.13 0.31 -0.14 0.12 11 1 0.00 0.03 -0.03 0.12 -0.29 0.12 0.14 -0.31 0.14 12 1 -0.01 0.02 -0.03 0.13 -0.11 0.28 0.12 -0.14 0.31 13 6 -0.06 0.05 0.06 0.00 0.00 0.00 -0.04 0.04 0.03 14 1 0.16 -0.15 -0.35 0.01 0.02 0.00 0.09 -0.11 -0.23 15 1 0.35 -0.14 -0.16 -0.01 0.00 0.01 0.23 -0.11 -0.08 16 1 0.15 -0.36 -0.15 0.01 0.00 0.02 0.10 -0.23 -0.10 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1389.0145 1454.2222 1454.2222 Red. masses -- 1.1844 1.0489 1.0489 Frc consts -- 1.3464 1.3069 1.3069 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.01 0.01 -0.02 0.02 -0.03 0.01 2 1 0.11 0.24 0.11 -0.16 0.05 0.20 -0.12 -0.19 -0.02 3 1 0.11 0.11 0.24 -0.06 -0.03 -0.12 -0.26 0.31 0.07 4 1 0.24 0.11 0.11 0.07 -0.13 0.19 0.12 0.28 -0.19 5 6 0.04 0.04 -0.04 -0.01 0.03 0.02 -0.02 0.01 -0.01 6 1 -0.11 -0.24 0.11 0.02 0.19 -0.12 0.19 0.05 0.15 7 1 -0.11 -0.11 0.24 0.19 -0.29 0.12 0.18 -0.13 -0.07 8 1 -0.24 -0.11 0.11 -0.07 -0.31 -0.26 -0.12 -0.03 0.06 9 6 0.04 -0.04 0.04 0.01 -0.01 -0.02 0.02 0.03 0.01 10 1 -0.24 0.11 -0.11 0.07 0.13 0.18 0.12 -0.29 -0.19 11 1 -0.11 0.24 -0.11 -0.15 -0.05 0.19 -0.12 0.19 -0.03 12 1 -0.11 0.11 -0.24 -0.06 0.03 -0.12 -0.26 -0.31 0.07 13 6 -0.04 0.04 0.04 -0.01 -0.03 0.02 -0.02 -0.01 -0.01 14 1 0.11 -0.11 -0.24 0.19 0.29 0.12 0.19 0.13 -0.07 15 1 0.24 -0.11 -0.11 -0.07 0.31 -0.26 -0.12 0.03 0.06 16 1 0.11 -0.24 -0.11 0.03 -0.19 -0.12 0.20 -0.05 0.16 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1454.2222 1461.6900 1461.6900 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3069 1.3131 1.3131 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.02 0.00 -0.02 -0.01 0.02 -0.01 2 1 0.25 0.00 -0.26 -0.25 0.00 0.26 0.07 0.17 0.07 3 1 0.18 -0.07 0.14 -0.18 0.07 -0.14 0.19 -0.25 -0.08 4 1 -0.14 0.08 -0.18 0.14 -0.07 0.18 -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 0.26 -0.07 -0.17 0.07 7 1 0.18 -0.08 -0.14 0.18 -0.07 -0.14 -0.19 0.25 -0.08 8 1 -0.14 0.07 0.18 -0.14 0.07 0.18 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 -0.18 0.08 -0.25 -0.19 11 1 -0.26 0.00 0.26 0.25 0.00 -0.26 -0.07 0.17 -0.07 12 1 -0.18 -0.08 -0.14 0.18 0.07 0.14 -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 0.14 0.19 0.25 0.08 15 1 0.14 0.08 -0.18 0.14 0.07 -0.18 -0.08 0.25 -0.19 16 1 -0.25 0.00 -0.26 -0.25 0.00 -0.26 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 -- 1481.1689 1481.1689 1481.1689 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3456 1.3456 1.3456 IR Inten -- 25.5223 25.5223 25.5223 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 2 1 -0.31 0.00 0.31 -0.05 -0.12 -0.04 -0.07 -0.18 -0.07 3 1 -0.23 0.08 -0.18 -0.14 0.20 0.08 -0.18 0.24 0.07 4 1 0.18 -0.08 0.23 0.08 0.19 -0.13 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 -0.04 -0.11 0.05 -0.31 -0.01 -0.30 -0.06 -0.18 0.09 7 1 -0.12 0.18 -0.08 -0.24 0.09 0.18 -0.18 0.24 -0.08 8 1 0.07 0.19 0.13 0.19 -0.06 -0.22 0.07 0.25 0.20 9 6 0.02 0.00 -0.02 0.00 0.02 0.00 -0.01 -0.02 -0.01 10 1 0.18 0.08 0.23 0.07 -0.17 -0.11 -0.08 0.26 0.19 11 1 -0.31 0.00 0.31 -0.05 0.10 -0.04 0.08 -0.19 0.07 12 1 -0.23 -0.08 -0.18 -0.12 -0.17 0.07 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 -0.12 -0.18 -0.08 -0.22 -0.07 0.19 0.20 0.25 0.07 15 1 0.07 -0.18 0.13 0.18 0.09 -0.23 -0.09 0.25 -0.18 16 1 -0.04 0.11 0.05 -0.30 -0.01 -0.31 0.09 -0.18 -0.06 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 -- 3063.6897 3063.6897 3063.6897 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7131 5.7131 5.7131 IR Inten -- 4.8837 4.8837 4.8837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.02 0.02 0.02 0.00 0.00 0.00 2 1 0.19 -0.20 0.19 -0.21 0.22 -0.21 -0.01 0.01 -0.01 3 1 0.19 0.19 -0.19 -0.22 -0.22 0.22 -0.01 -0.01 0.01 4 1 -0.19 0.19 0.19 0.22 -0.22 -0.22 0.01 -0.01 -0.01 5 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.02 -0.02 6 1 0.17 -0.17 -0.17 0.03 -0.03 -0.03 -0.23 0.23 0.23 7 1 0.16 0.16 0.17 0.03 0.03 0.03 -0.23 -0.23 -0.24 8 1 -0.17 0.16 -0.16 -0.03 0.03 -0.03 0.24 -0.23 0.23 9 6 0.01 -0.01 0.01 0.02 -0.02 0.02 0.00 0.00 0.00 10 1 0.14 0.14 -0.14 0.26 0.25 -0.25 0.02 0.02 -0.02 11 1 -0.14 -0.15 -0.14 -0.25 -0.25 -0.25 -0.01 -0.01 -0.01 12 1 -0.14 0.14 0.14 -0.25 0.25 0.26 -0.01 0.01 0.01 13 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 14 1 -0.16 0.16 -0.17 0.00 0.00 0.00 -0.24 0.24 -0.24 15 1 0.16 0.16 0.16 0.01 0.01 0.01 0.24 0.24 0.24 16 1 -0.17 -0.17 0.17 -0.01 -0.01 0.01 -0.23 -0.24 0.23 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 -- 3065.8087 3157.0384 3157.0385 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7222 6.4937 6.4937 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 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 -- 3157.5342 3157.5342 3157.5342 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4837 6.4837 6.4837 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.03 0.03 -0.04 0.00 0.03 0.00 -0.03 2 1 -0.19 0.19 -0.19 -0.22 0.21 -0.22 0.01 0.00 -0.01 3 1 0.21 0.20 -0.20 0.02 0.01 -0.01 -0.20 -0.21 0.20 4 1 0.02 -0.02 -0.01 -0.20 0.20 0.21 -0.20 0.21 0.20 5 6 0.00 -0.04 -0.03 -0.03 0.03 0.00 0.03 0.00 0.03 6 1 -0.22 0.21 0.22 0.19 -0.19 -0.19 0.00 0.00 0.01 7 1 0.21 0.20 0.20 0.01 0.02 0.01 -0.20 -0.21 -0.20 8 1 -0.01 0.01 -0.02 0.20 -0.20 0.21 -0.20 0.21 -0.20 9 6 0.00 0.03 0.03 0.03 0.04 0.00 -0.03 0.00 0.03 10 1 0.01 0.02 -0.01 -0.20 -0.20 0.21 0.20 0.21 -0.20 11 1 -0.19 -0.19 -0.19 -0.22 -0.21 -0.22 -0.01 0.00 0.01 12 1 0.21 -0.20 -0.20 0.02 -0.01 -0.01 0.20 -0.21 -0.20 13 6 0.00 0.04 -0.03 -0.03 -0.03 0.00 -0.03 0.00 -0.03 14 1 0.21 -0.20 0.20 0.01 -0.02 0.01 0.20 -0.21 0.20 15 1 -0.02 -0.01 -0.02 0.20 0.20 0.21 0.20 0.21 0.20 16 1 -0.22 -0.21 0.22 0.19 0.19 -0.19 -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 -- 3159.5057 3159.5057 3159.5057 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4966 6.4966 6.4966 IR Inten -- 3.7210 3.7210 3.7210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 -0.04 0.02 0.02 0.02 -0.04 0.02 2 1 -0.14 0.13 -0.13 0.11 -0.11 0.12 -0.23 0.22 -0.23 3 1 0.23 0.23 -0.23 0.13 0.14 -0.13 0.12 0.11 -0.11 4 1 0.10 -0.11 -0.10 0.24 -0.24 -0.24 -0.12 0.12 0.13 5 6 0.02 0.02 0.04 -0.04 0.02 -0.02 0.02 -0.04 -0.02 6 1 0.11 -0.10 -0.10 0.13 -0.13 -0.13 -0.24 0.23 0.24 7 1 -0.24 -0.24 -0.23 0.10 0.11 0.10 0.13 0.12 0.13 8 1 -0.13 0.14 -0.13 0.22 -0.23 0.23 -0.11 0.11 -0.12 9 6 -0.02 0.02 0.04 -0.04 -0.02 0.02 -0.02 -0.04 -0.02 10 1 0.11 0.12 -0.11 0.23 0.24 -0.24 0.12 0.11 -0.12 11 1 -0.12 -0.12 -0.12 0.11 0.11 0.12 0.24 0.23 0.24 12 1 0.22 -0.22 -0.22 0.13 -0.14 -0.13 -0.13 0.12 0.12 13 6 0.02 -0.02 0.04 -0.04 -0.02 -0.02 -0.02 -0.04 0.02 14 1 -0.24 0.24 -0.24 0.10 -0.11 0.11 -0.12 0.11 -0.11 15 1 -0.13 -0.13 -0.12 0.22 0.23 0.23 0.12 0.12 0.13 16 1 0.13 0.12 -0.12 0.12 0.12 -0.13 0.23 0.23 -0.23 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 -- 545.40534 545.40534 545.40534 X 0.00000 0.97470 0.22351 Y 0.00000 -0.22351 0.97470 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) 0.15881 0.15881 0.15881 Rotational constants (GHZ): 3.30899 3.30899 3.30899 Zero-point vibrational energy 401171.1 (Joules/Mol) 95.88219 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.34 280.30 280.30 280.30 320.87 (Kelvin) 320.87 389.85 389.85 389.85 884.13 1088.21 1088.21 1088.21 1185.05 1185.05 1185.05 1400.40 1400.40 1457.85 1457.85 1457.85 1959.40 1959.40 1959.40 1998.48 2092.30 2092.30 2092.30 2103.04 2103.04 2131.07 2131.07 2131.07 4407.96 4407.96 4407.96 4411.01 4542.27 4542.27 4542.98 4542.98 4542.98 4545.82 4545.82 4545.82 Zero-point correction= 0.152798 (Hartree/Particle) Thermal correction to Energy= 0.161297 Thermal correction to Enthalpy= 0.162241 Thermal correction to Gibbs Free Energy= 0.123653 Sum of electronic and zero-point Energies= -500.674232 Sum of electronic and thermal Energies= -500.665733 Sum of electronic and thermal Enthalpies= -500.664789 Sum of electronic and thermal Free Energies= -500.703377 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.215 30.252 81.215 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.438 24.291 20.127 Vibration 1 0.622 1.891 2.549 Vibration 2 0.635 1.847 2.181 Vibration 3 0.635 1.847 2.181 Vibration 4 0.635 1.847 2.181 Vibration 5 0.649 1.806 1.934 Vibration 6 0.649 1.806 1.934 Vibration 7 0.675 1.727 1.590 Vibration 8 0.675 1.727 1.590 Vibration 9 0.675 1.727 1.590 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.132923D-56 -56.876399 -130.962748 Total V=0 0.254476D+14 13.405647 30.867644 Vib (Bot) 0.323859D-68 -68.489645 -157.703235 Vib (Bot) 1 0.126278D+01 0.101326 0.233312 Vib (Bot) 2 0.102549D+01 0.010930 0.025168 Vib (Bot) 3 0.102549D+01 0.010930 0.025168 Vib (Bot) 4 0.102549D+01 0.010930 0.025168 Vib (Bot) 5 0.885828D+00 -0.052651 -0.121233 Vib (Bot) 6 0.885828D+00 -0.052651 -0.121233 Vib (Bot) 7 0.712904D+00 -0.146969 -0.338409 Vib (Bot) 8 0.712904D+00 -0.146969 -0.338409 Vib (Bot) 9 0.712904D+00 -0.146969 -0.338409 Vib (Bot) 10 0.239360D+00 -0.620948 -1.429786 Vib (V=0) 0.620014D+02 1.792402 4.127157 Vib (V=0) 1 0.185816D+01 0.269084 0.619588 Vib (V=0) 2 0.164089D+01 0.215079 0.495237 Vib (V=0) 3 0.164089D+01 0.215079 0.495237 Vib (V=0) 4 0.164089D+01 0.215079 0.495237 Vib (V=0) 5 0.151720D+01 0.181042 0.416865 Vib (V=0) 6 0.151720D+01 0.181042 0.416865 Vib (V=0) 7 0.137076D+01 0.136963 0.315369 Vib (V=0) 8 0.137076D+01 0.136963 0.315369 Vib (V=0) 9 0.137076D+01 0.136963 0.315369 Vib (V=0) 10 0.105434D+01 0.022981 0.052915 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120156D+05 4.079744 9.393958 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010513 -0.000010513 -0.000010513 2 1 0.000001939 0.000003412 0.000001939 3 1 0.000001939 0.000001939 0.000003412 4 1 0.000003412 0.000001939 0.000001939 5 6 0.000010513 0.000010513 -0.000010513 6 1 -0.000001939 -0.000003412 0.000001939 7 1 -0.000001939 -0.000001939 0.000003412 8 1 -0.000003412 -0.000001939 0.000001939 9 6 0.000010513 -0.000010513 0.000010513 10 1 -0.000003412 0.000001939 -0.000001939 11 1 -0.000001939 0.000003412 -0.000001939 12 1 -0.000001939 0.000001939 -0.000003412 13 6 -0.000010513 0.000010513 0.000010513 14 1 0.000001939 -0.000001939 -0.000003412 15 1 0.000003412 -0.000001939 -0.000001939 16 1 0.000001939 -0.000003412 -0.000001939 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010513 RMS 0.000005524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00098 0.00151 0.00151 0.00151 0.00423 Eigenvalues --- 0.00423 0.00724 0.00724 0.00724 0.03884 Eigenvalues --- 0.03884 0.03884 0.03921 0.05247 0.05247 Eigenvalues --- 0.05247 0.06198 0.06198 0.09890 0.09890 Eigenvalues --- 0.09890 0.10177 0.10177 0.10177 0.11146 Eigenvalues --- 0.11146 0.16003 0.16003 0.16003 0.20349 Eigenvalues --- 0.35788 0.35788 0.35788 0.56692 0.65025 Eigenvalues --- 0.65025 0.65025 0.72721 0.72721 0.72721 Eigenvalues --- 0.83536 0.83536 0.83536 0.86512 0.86512 Angle between quadratic step and forces= 37.61 degrees. ClnCor: largest displacement from symmetrization is 5.49D-12 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-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 1.98175 -0.00001 0.00000 -0.00003 -0.00003 1.98172 Y1 1.98175 -0.00001 0.00000 -0.00003 -0.00003 1.98172 Z1 1.98175 -0.00001 0.00000 -0.00003 -0.00003 1.98172 X2 3.18124 0.00000 0.00000 0.00001 0.00001 3.18125 Y2 0.80241 0.00000 0.00000 0.00004 0.00004 0.80245 Z2 3.18124 0.00000 0.00000 0.00001 0.00001 3.18125 X3 3.18124 0.00000 0.00000 0.00001 0.00001 3.18125 Y3 3.18124 0.00000 0.00000 0.00001 0.00001 3.18125 Z3 0.80241 0.00000 0.00000 0.00004 0.00004 0.80245 X4 0.80241 0.00000 0.00000 0.00004 0.00004 0.80245 Y4 3.18124 0.00000 0.00000 0.00001 0.00001 3.18125 Z4 3.18124 0.00000 0.00000 0.00001 0.00001 3.18125 X5 -1.98175 0.00001 0.00000 0.00003 0.00003 -1.98172 Y5 -1.98175 0.00001 0.00000 0.00003 0.00003 -1.98172 Z5 1.98175 -0.00001 0.00000 -0.00003 -0.00003 1.98172 X6 -3.18124 0.00000 0.00000 -0.00001 -0.00001 -3.18125 Y6 -0.80241 0.00000 0.00000 -0.00004 -0.00004 -0.80245 Z6 3.18124 0.00000 0.00000 0.00001 0.00001 3.18125 X7 -3.18124 0.00000 0.00000 -0.00001 -0.00001 -3.18125 Y7 -3.18124 0.00000 0.00000 -0.00001 -0.00001 -3.18125 Z7 0.80241 0.00000 0.00000 0.00004 0.00004 0.80245 X8 -0.80241 0.00000 0.00000 -0.00004 -0.00004 -0.80245 Y8 -3.18124 0.00000 0.00000 -0.00001 -0.00001 -3.18125 Z8 3.18124 0.00000 0.00000 0.00001 0.00001 3.18125 X9 -1.98175 0.00001 0.00000 0.00003 0.00003 -1.98172 Y9 1.98175 -0.00001 0.00000 -0.00003 -0.00003 1.98172 Z9 -1.98175 0.00001 0.00000 0.00003 0.00003 -1.98172 X10 -0.80241 0.00000 0.00000 -0.00004 -0.00004 -0.80245 Y10 3.18124 0.00000 0.00000 0.00001 0.00001 3.18125 Z10 -3.18124 0.00000 0.00000 -0.00001 -0.00001 -3.18125 X11 -3.18124 0.00000 0.00000 -0.00001 -0.00001 -3.18125 Y11 0.80241 0.00000 0.00000 0.00004 0.00004 0.80245 Z11 -3.18124 0.00000 0.00000 -0.00001 -0.00001 -3.18125 X12 -3.18124 0.00000 0.00000 -0.00001 -0.00001 -3.18125 Y12 3.18124 0.00000 0.00000 0.00001 0.00001 3.18125 Z12 -0.80241 0.00000 0.00000 -0.00004 -0.00004 -0.80245 X13 1.98175 -0.00001 0.00000 -0.00003 -0.00003 1.98172 Y13 -1.98175 0.00001 0.00000 0.00003 0.00003 -1.98172 Z13 -1.98175 0.00001 0.00000 0.00003 0.00003 -1.98172 X14 3.18124 0.00000 0.00000 0.00001 0.00001 3.18125 Y14 -3.18124 0.00000 0.00000 -0.00001 -0.00001 -3.18125 Z14 -0.80241 0.00000 0.00000 -0.00004 -0.00004 -0.80245 X15 0.80241 0.00000 0.00000 0.00004 0.00004 0.80245 Y15 -3.18124 0.00000 0.00000 -0.00001 -0.00001 -3.18125 Z15 -3.18124 0.00000 0.00000 -0.00001 -0.00001 -3.18125 X16 3.18124 0.00000 0.00000 0.00001 0.00001 3.18125 Y16 -0.80241 0.00000 0.00000 -0.00004 -0.00004 -0.80245 Z16 -3.18124 0.00000 0.00000 -0.00001 -0.00001 -3.18125 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-2.568034D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-023|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| TAW17|16-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity integral=grid=ultrafine||P(CH3)4+ Freq||1,1|C,1.048695,1.04869 5,1.048695|H,1.683439,0.424618,1.683439|H,1.683439,1.683439,0.424618|H ,0.424618,1.683439,1.683439|C,-1.048695,-1.048695,1.048695|H,-1.683439 ,-0.424618,1.683439|H,-1.683439,-1.683439,0.424618|H,-0.424618,-1.6834 39,1.683439|C,-1.048695,1.048695,-1.048695|H,-0.424618,1.683439,-1.683 439|H,-1.683439,0.424618,-1.683439|H,-1.683439,1.683439,-0.424618|C,1. 048695,-1.048695,-1.048695|H,1.683439,-1.683439,-0.424618|H,0.424618,- 1.683439,-1.683439|H,1.683439,-0.424618,-1.683439|P,0.,0.,0.||Version= EM64W-G09RevD.01|State=1-A1|HF=-500.8270304|RMSD=3.366e-009|RMSF=5.524 e-006|ZeroPoint=0.152798|Thermal=0.161297|Dipole=0.,0.,0.|DipoleDeriv= -0.2696836,0.0057205,0.0057205,0.0057205,-0.2696836,0.0057205,0.005720 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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 16 16:32:02 2019.