Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11796. 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 15-May-2019 ****************************************** %chk=H:\2ndyearlab\p(ch3)4opt_sym1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------ p(ch3)4 freq ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.81667 H 0. 1.02784 2.18938 H -0.89014 -0.51392 2.18938 H 0.89014 -0.51392 2.18938 C 0. -1.71278 -0.60556 H -0.89014 -2.23547 -0.24526 H 0. -1.72155 -1.69885 H 0.89014 -2.23547 -0.24526 C 1.48331 0.85639 -0.60556 H 1.49091 0.86078 -1.69885 H 1.49091 1.88862 -0.24526 H 2.38104 0.34686 -0.24526 C -1.48331 0.85639 -0.60556 H -1.49091 0.86078 -1.69885 H -2.38104 0.34686 -0.24526 H -1.49091 1.88862 -0.24526 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 0.000000 0.000000 1.816673 2 1 0 0.000000 1.027841 2.189379 3 1 0 -0.890136 -0.513920 2.189379 4 1 0 0.890136 -0.513920 2.189379 5 6 0 0.000000 -1.712776 -0.605558 6 1 0 -0.890136 -2.235473 -0.245264 7 1 0 0.000000 -1.721553 -1.698850 8 1 0 0.890136 -2.235473 -0.245264 9 6 0 1.483308 0.856388 -0.605558 10 1 0 1.490909 0.860776 -1.698850 11 1 0 1.490909 1.888617 -0.245264 12 1 0 2.381045 0.346856 -0.245264 13 6 0 -1.483308 0.856388 -0.605558 14 1 0 -1.490909 0.860776 -1.698850 15 1 0 -2.381045 0.346856 -0.245264 16 1 0 -1.490909 1.888617 -0.245264 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093328 0.000000 3 H 1.093328 1.780272 0.000000 4 H 1.093328 1.780272 1.780272 0.000000 5 C 2.966615 3.914416 3.168796 3.168796 0.000000 6 H 3.168796 4.167619 2.981817 3.472838 1.093328 7 H 3.914416 4.762089 4.167619 4.167619 1.093328 8 H 3.168796 4.167619 3.472838 2.981817 1.093328 9 C 2.966615 3.168796 3.914416 3.168796 2.966615 10 H 3.914416 4.167619 4.762089 4.167619 3.168796 11 H 3.168796 2.981817 4.167619 3.472838 3.914416 12 H 3.168796 3.472838 4.167619 2.981817 3.168796 13 C 2.966615 3.168796 3.168796 3.914416 2.966615 14 H 3.914416 4.167619 4.167619 4.762089 3.168796 15 H 3.168796 3.472838 2.981817 4.167619 3.168796 16 H 3.168796 2.981817 3.472838 4.167619 3.914416 17 P 1.816673 2.418644 2.418644 2.418644 1.816673 6 7 8 9 10 6 H 0.000000 7 H 1.780272 0.000000 8 H 1.780272 1.780272 0.000000 9 C 3.914416 3.168796 3.168796 0.000000 10 H 4.167619 2.981817 3.472838 1.093328 0.000000 11 H 4.762089 4.167619 4.167619 1.093328 1.780272 12 H 4.167619 3.472838 2.981817 1.093328 1.780272 13 C 3.168796 3.168796 3.914416 2.966615 3.168796 14 H 3.472838 2.981817 4.167619 3.168796 2.981817 15 H 2.981817 3.472838 4.167619 3.914416 4.167619 16 H 4.167619 4.167619 4.762089 3.168796 3.472838 17 P 2.418644 2.418644 2.418644 1.816673 2.418644 11 12 13 14 15 11 H 0.000000 12 H 1.780272 0.000000 13 C 3.168796 3.914416 0.000000 14 H 3.472838 4.167619 1.093328 0.000000 15 H 4.167619 4.762089 1.093328 1.780272 0.000000 16 H 2.981817 4.167619 1.093328 1.780272 1.780272 17 P 2.418644 2.418644 1.816673 2.418644 2.418644 16 17 16 H 0.000000 17 P 2.418644 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 1.048857 1.048857 1.048857 2 1 0 1.683653 1.683653 0.424810 3 1 0 0.424810 1.683653 1.683653 4 1 0 1.683653 0.424810 1.683653 5 6 0 -1.048857 -1.048857 1.048857 6 1 0 -1.683653 -0.424810 1.683653 7 1 0 -1.683653 -1.683653 0.424810 8 1 0 -0.424810 -1.683653 1.683653 9 6 0 1.048857 -1.048857 -1.048857 10 1 0 0.424810 -1.683653 -1.683653 11 1 0 1.683653 -0.424810 -1.683653 12 1 0 1.683653 -1.683653 -0.424810 13 6 0 -1.048857 1.048857 -1.048857 14 1 0 -1.683653 0.424810 -1.683653 15 1 0 -1.683653 1.683653 -0.424810 16 1 0 -0.424810 1.683653 -1.683653 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080048 3.3080048 3.3080048 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 262.6444907455 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. GSVD: received Info= 1 from GESDD. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827171759 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.10537447D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59211271. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.19D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.63D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.76D-04 4.67D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.96D-06 4.90D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.04D-08 2.68D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.42D-11 1.94D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.53D-13 9.78D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.54 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 -10.37615 -10.37615 -10.37615 -10.37615 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99266 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73302 -0.63371 Alpha occ. eigenvalues -- -0.63371 -0.63371 -0.60223 -0.60223 -0.57874 Alpha occ. eigenvalues -- -0.57874 -0.57874 -0.53927 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11015 -0.11015 -0.11015 -0.10153 -0.05117 Alpha virt. eigenvalues -- -0.04130 -0.04130 -0.03823 -0.03823 -0.03823 Alpha virt. eigenvalues -- 0.00635 0.00635 0.00635 0.02556 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19720 0.19720 0.19720 0.24756 Alpha virt. eigenvalues -- 0.24756 0.29668 0.43578 0.43578 0.43578 Alpha virt. eigenvalues -- 0.46743 0.46743 0.46743 0.47396 0.56976 Alpha virt. eigenvalues -- 0.56976 0.57684 0.57684 0.57684 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69739 0.69739 0.69739 Alpha virt. eigenvalues -- 0.71107 0.71606 0.71606 0.71606 0.74103 Alpha virt. eigenvalues -- 0.74103 0.81602 0.81602 0.81602 1.09563 Alpha virt. eigenvalues -- 1.09563 1.09563 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23839 1.30715 1.30715 1.50563 1.50563 Alpha virt. eigenvalues -- 1.50563 1.75089 1.85234 1.85234 1.85234 Alpha virt. eigenvalues -- 1.85331 1.87430 1.87430 1.88008 1.88008 Alpha virt. eigenvalues -- 1.88008 1.93271 1.93271 1.93271 1.96516 Alpha virt. eigenvalues -- 1.96516 1.96516 2.14674 2.14674 2.14674 Alpha virt. eigenvalues -- 2.19090 2.19090 2.19090 2.19392 2.19392 Alpha virt. eigenvalues -- 2.41966 2.47511 2.47511 2.47511 2.61129 Alpha virt. eigenvalues -- 2.61129 2.65359 2.65359 2.65359 2.67378 Alpha virt. eigenvalues -- 2.67378 2.67378 2.95812 3.00641 3.00641 Alpha virt. eigenvalues -- 3.00641 3.22455 3.22455 3.22455 3.24325 Alpha virt. eigenvalues -- 3.24325 3.25157 3.25157 3.25157 3.34979 Alpha virt. eigenvalues -- 4.26245 4.27335 4.27335 4.27335 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34285 -10.37615 -10.37615 -10.37615 -10.37615 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 4 2PY -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 5 2PZ -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 6 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 7 3PX 0.00004 0.00027 0.00047 0.00027 0.00134 8 3PY 0.00004 0.00047 0.00027 0.00027 0.00134 9 3PZ 0.00004 0.00027 0.00027 0.00047 0.00134 10 4XX -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 11 4YY -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 13 4XY -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 14 4XZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 15 4YZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 17 2S -0.00033 0.00082 0.00082 0.00157 0.00047 18 3PX 0.00003 0.00009 0.00006 0.00001 0.00008 19 3PY 0.00003 0.00006 0.00009 0.00001 0.00008 20 3PZ -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 21 3 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 22 2S -0.00033 0.00082 0.00157 0.00082 0.00047 23 3PX -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 24 3PY 0.00003 0.00006 0.00001 0.00009 0.00008 25 3PZ 0.00003 0.00009 0.00001 0.00006 0.00008 26 4 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 27 2S -0.00033 0.00157 0.00082 0.00082 0.00047 28 3PX 0.00003 0.00001 0.00006 0.00009 0.00008 29 3PY -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 30 3PZ 0.00003 0.00001 0.00009 0.00006 0.00008 31 5 C 1S 0.00000 -0.49646 -0.49646 0.49646 0.49650 32 2S 0.00007 -0.02504 -0.02504 0.02504 0.02531 33 2PX 0.00005 -0.00011 -0.00016 0.00011 0.00011 34 2PY 0.00005 -0.00016 -0.00011 0.00011 0.00011 35 2PZ -0.00005 0.00011 0.00011 -0.00016 -0.00011 36 3S 0.00069 0.00776 0.00776 -0.00776 -0.00964 37 3PX -0.00004 0.00027 0.00047 -0.00027 -0.00134 38 3PY -0.00004 0.00047 0.00027 -0.00027 -0.00134 39 3PZ 0.00004 -0.00027 -0.00027 0.00047 0.00134 40 4XX -0.00004 0.00453 0.00447 -0.00453 -0.00452 41 4YY -0.00004 0.00447 0.00453 -0.00453 -0.00452 42 4ZZ -0.00004 0.00453 0.00453 -0.00447 -0.00452 43 4XY -0.00008 0.00005 0.00005 -0.00008 -0.00012 44 4XZ 0.00008 -0.00008 -0.00005 0.00005 0.00012 45 4YZ 0.00008 -0.00005 -0.00008 0.00005 0.00012 46 6 H 1S -0.00007 0.00009 0.00005 -0.00005 0.00000 47 2S -0.00033 -0.00157 -0.00082 0.00082 0.00047 48 3PX -0.00003 0.00001 0.00006 -0.00009 -0.00008 49 3PY 0.00001 -0.00010 -0.00007 0.00007 0.00009 50 3PZ 0.00003 -0.00001 -0.00009 0.00006 0.00008 51 7 H 1S -0.00007 0.00005 0.00005 -0.00009 0.00000 52 2S -0.00033 -0.00082 -0.00082 0.00157 0.00047 53 3PX -0.00003 0.00009 0.00006 -0.00001 -0.00008 54 3PY -0.00003 0.00006 0.00009 -0.00001 -0.00008 55 3PZ -0.00001 0.00007 0.00007 -0.00010 -0.00009 56 8 H 1S -0.00007 0.00005 0.00009 -0.00005 0.00000 57 2S -0.00033 -0.00082 -0.00157 0.00082 0.00047 58 3PX 0.00001 -0.00007 -0.00010 0.00007 0.00009 59 3PY -0.00003 0.00006 0.00001 -0.00009 -0.00008 60 3PZ 0.00003 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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 0.00637 137 5XY 0.00000 0.01564 138 5XZ 0.00000 0.00000 0.01564 139 5YZ 0.00000 0.00000 0.00000 0.01564 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68071 3 2PX 0.71149 4 2PY 0.71149 5 2PZ 0.71149 6 3S 0.69088 7 3PX 0.34141 8 3PY 0.34141 9 3PZ 0.34141 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 0.51536 17 2S 0.27859 18 3PX 0.00442 19 3PY 0.00442 20 3PZ 0.00399 21 3 H 1S 0.51536 22 2S 0.27859 23 3PX 0.00399 24 3PY 0.00442 25 3PZ 0.00442 26 4 H 1S 0.51536 27 2S 0.27859 28 3PX 0.00442 29 3PY 0.00399 30 3PZ 0.00442 31 5 C 1S 1.99197 32 2S 0.68071 33 2PX 0.71149 34 2PY 0.71149 35 2PZ 0.71149 36 3S 0.69088 37 3PX 0.34141 38 3PY 0.34141 39 3PZ 0.34141 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 0.51536 47 2S 0.27859 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51536 52 2S 0.27859 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51536 57 2S 0.27859 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68071 63 2PX 0.71149 64 2PY 0.71149 65 2PZ 0.71149 66 3S 0.69088 67 3PX 0.34141 68 3PY 0.34141 69 3PZ 0.34141 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 0.51536 77 2S 0.27859 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51536 82 2S 0.27859 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51536 87 2S 0.27859 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68071 93 2PX 0.71149 94 2PY 0.71149 95 2PZ 0.71149 96 3S 0.69088 97 3PX 0.34141 98 3PY 0.34141 99 3PZ 0.34141 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 0.51536 107 2S 0.27859 108 3PX 0.00442 109 3PY 0.00399 110 3PZ 0.00442 111 15 H 1S 0.51536 112 2S 0.27859 113 3PX 0.00442 114 3PY 0.00442 115 3PZ 0.00399 116 16 H 1S 0.51536 117 2S 0.27859 118 3PX 0.00399 119 3PY 0.00442 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 1.21043 127 3PX 0.79622 128 3PY 0.79622 129 3PZ 0.79622 130 4S 0.15010 131 4PX 0.13225 132 4PY 0.13225 133 4PZ 0.13225 134 5XX 0.00066 135 5YY 0.00066 136 5ZZ 0.00066 137 5XY 0.05760 138 5XZ 0.05760 139 5YZ 0.05760 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135552 0.377504 0.377504 0.377504 -0.032232 -0.001793 2 H 0.377504 0.484086 -0.016368 -0.016368 0.001666 0.000006 3 H 0.377504 -0.016368 0.484086 -0.016368 -0.001793 0.000785 4 H 0.377504 -0.016368 -0.016368 0.484086 -0.001793 -0.000137 5 C -0.032232 0.001666 -0.001793 -0.001793 5.135552 0.377504 6 H -0.001793 0.000006 0.000785 -0.000137 0.377504 0.484086 7 H 0.001666 -0.000029 0.000006 0.000006 0.377504 -0.016368 8 H -0.001793 0.000006 -0.000137 0.000785 0.377504 -0.016368 9 C -0.032232 -0.001793 0.001666 -0.001793 -0.032232 0.001666 10 H 0.001666 0.000006 -0.000029 0.000006 -0.001793 0.000006 11 H -0.001793 0.000785 0.000006 -0.000137 0.001666 -0.000029 12 H -0.001793 -0.000137 0.000006 0.000785 -0.001793 0.000006 13 C -0.032232 -0.001793 -0.001793 0.001666 -0.032232 -0.001793 14 H 0.001666 0.000006 0.000006 -0.000029 -0.001793 -0.000137 15 H -0.001793 -0.000137 0.000785 0.000006 -0.001793 0.000785 16 H -0.001793 0.000785 -0.000137 0.000006 0.001666 0.000006 17 P 0.345198 -0.021451 -0.021451 -0.021451 0.345198 -0.021451 7 8 9 10 11 12 1 C 0.001666 -0.001793 -0.032232 0.001666 -0.001793 -0.001793 2 H -0.000029 0.000006 -0.001793 0.000006 0.000785 -0.000137 3 H 0.000006 -0.000137 0.001666 -0.000029 0.000006 0.000006 4 H 0.000006 0.000785 -0.001793 0.000006 -0.000137 0.000785 5 C 0.377504 0.377504 -0.032232 -0.001793 0.001666 -0.001793 6 H -0.016368 -0.016368 0.001666 0.000006 -0.000029 0.000006 7 H 0.484086 -0.016368 -0.001793 0.000785 0.000006 -0.000137 8 H -0.016368 0.484086 -0.001793 -0.000137 0.000006 0.000785 9 C -0.001793 -0.001793 5.135552 0.377504 0.377504 0.377504 10 H 0.000785 -0.000137 0.377504 0.484086 -0.016368 -0.016368 11 H 0.000006 0.000006 0.377504 -0.016368 0.484086 -0.016368 12 H -0.000137 0.000785 0.377504 -0.016368 -0.016368 0.484086 13 C -0.001793 0.001666 -0.032232 -0.001793 -0.001793 0.001666 14 H 0.000785 0.000006 -0.001793 0.000785 -0.000137 0.000006 15 H -0.000137 0.000006 0.001666 0.000006 0.000006 -0.000029 16 H 0.000006 -0.000029 -0.001793 -0.000137 0.000785 0.000006 17 P -0.021451 -0.021451 0.345198 -0.021451 -0.021451 -0.021451 13 14 15 16 17 1 C -0.032232 0.001666 -0.001793 -0.001793 0.345198 2 H -0.001793 0.000006 -0.000137 0.000785 -0.021451 3 H -0.001793 0.000006 0.000785 -0.000137 -0.021451 4 H 0.001666 -0.000029 0.000006 0.000006 -0.021451 5 C -0.032232 -0.001793 -0.001793 0.001666 0.345198 6 H -0.001793 -0.000137 0.000785 0.000006 -0.021451 7 H -0.001793 0.000785 -0.000137 0.000006 -0.021451 8 H 0.001666 0.000006 0.000006 -0.000029 -0.021451 9 C -0.032232 -0.001793 0.001666 -0.001793 0.345198 10 H -0.001793 0.000785 0.000006 -0.000137 -0.021451 11 H -0.001793 -0.000137 0.000006 0.000785 -0.021451 12 H 0.001666 0.000006 -0.000029 0.000006 -0.021451 13 C 5.135552 0.377504 0.377504 0.377504 0.345198 14 H 0.377504 0.484086 -0.016368 -0.016368 -0.021451 15 H 0.377504 -0.016368 0.484086 -0.016368 -0.021451 16 H 0.377504 -0.016368 -0.016368 0.484086 -0.021451 17 P 0.345198 -0.021451 -0.021451 -0.021451 13.152110 Mulliken charges: 1 1 C -0.510807 2 H 0.193227 3 H 0.193227 4 H 0.193227 5 C -0.510807 6 H 0.193227 7 H 0.193227 8 H 0.193227 9 C -0.510807 10 H 0.193227 11 H 0.193227 12 H 0.193227 13 C -0.510807 14 H 0.193227 15 H 0.193227 16 H 0.193227 17 P 0.724505 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068874 5 C 0.068874 9 C 0.068874 13 C 0.068874 17 P 0.724505 APT charges: 1 1 C -0.269668 2 H 0.068680 3 H 0.068680 4 H 0.068680 5 C -0.269668 6 H 0.068680 7 H 0.068680 8 H 0.068680 9 C -0.269668 10 H 0.068680 11 H 0.068680 12 H 0.068680 13 C -0.269668 14 H 0.068680 15 H 0.068680 16 H 0.068680 17 P 1.254513 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063628 5 C -0.063628 9 C -0.063628 13 C -0.063628 17 P 1.254513 Electronic spatial extent (au): = 603.2625 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= -31.2615 YY= -31.2615 ZZ= -31.2615 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= 1.9914 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9083 YYYY= -246.9083 ZZZZ= -246.9083 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4093 XXZZ= -74.4093 YYZZ= -74.4093 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626444907455D+02 E-N=-1.693505060595D+03 KE= 4.978519100518D+02 Symmetry A KE= 2.853336093170D+02 Symmetry B1 KE= 7.083943357824D+01 Symmetry B2 KE= 7.083943357824D+01 Symmetry B3 KE= 7.083943357824D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342854 106.043711 2 (T2)--O -10.376152 15.881650 3 (T2)--O -10.376152 15.881650 4 (T2)--O -10.376152 15.881650 5 (A1)--O -10.376147 15.882460 6 (A1)--O -6.808257 15.682470 7 (T2)--O -4.969801 14.704890 8 (T2)--O -4.969801 14.704890 9 (T2)--O -4.969801 14.704890 10 (A1)--O -0.992664 1.499211 11 (T2)--O -0.890815 1.374067 12 (T2)--O -0.890815 1.374067 13 (T2)--O -0.890815 1.374067 14 (A1)--O -0.733020 1.627681 15 (T2)--O -0.633707 1.029701 16 (T2)--O -0.633707 1.029701 17 (T2)--O -0.633707 1.029701 18 (E)--O -0.602227 0.965636 19 (E)--O -0.602227 0.965636 20 (T1)--O -0.578743 1.048094 21 (T1)--O -0.578743 1.048094 22 (T1)--O -0.578743 1.048094 23 (T2)--O -0.539267 1.381315 24 (T2)--O -0.539267 1.381315 25 (T2)--O -0.539267 1.381315 26 (T2)--V -0.110148 1.504364 27 (T2)--V -0.110148 1.504364 28 (T2)--V -0.110148 1.504364 29 (A1)--V -0.101525 0.893314 30 (A1)--V -0.051171 2.726026 31 (E)--V -0.041297 0.829247 32 (E)--V -0.041297 0.829247 33 (T2)--V -0.038233 0.862933 34 (T2)--V -0.038233 0.862933 35 (T2)--V -0.038233 0.862933 36 (T2)--V 0.006345 1.143277 37 (T2)--V 0.006345 1.143277 38 (T2)--V 0.006345 1.143277 39 (T1)--V 0.025556 1.012207 40 (T1)--V 0.025556 1.012207 41 (T1)--V 0.025556 1.012207 42 (T2)--V 0.197195 1.952519 43 (T2)--V 0.197195 1.952519 44 (T2)--V 0.197195 1.952519 45 (E)--V 0.247565 1.735131 46 (E)--V 0.247565 1.735131 47 (A1)--V 0.296684 1.650330 48 (T2)--V 0.435779 1.925190 49 (T2)--V 0.435779 1.925190 50 (T2)--V 0.435779 1.925190 51 (T2)--V 0.467425 1.878310 52 (T2)--V 0.467425 1.878310 53 (T2)--V 0.467425 1.878310 54 (A1)--V 0.473960 1.859381 55 (E)--V 0.569762 1.891050 56 (E)--V 0.569762 1.891050 57 (T1)--V 0.576841 1.779347 58 (T1)--V 0.576841 1.779347 59 (T1)--V 0.576841 1.779347 60 (T2)--V 0.685459 2.264939 61 (T2)--V 0.685459 2.264939 62 (T2)--V 0.685459 2.264939 63 (T1)--V 0.697388 2.477571 64 (T1)--V 0.697388 2.477571 65 (T1)--V 0.697388 2.477571 66 (A1)--V 0.711068 2.552004 67 (T2)--V 0.716055 2.657630 68 (T2)--V 0.716055 2.657630 69 (T2)--V 0.716055 2.657630 70 (E)--V 0.741032 2.422006 71 (E)--V 0.741032 2.422006 72 (T2)--V 0.816021 2.752140 73 (T2)--V 0.816021 2.752140 74 (T2)--V 0.816021 2.752140 75 (T2)--V 1.095629 2.254512 76 (T2)--V 1.095629 2.254512 77 (T2)--V 1.095629 2.254512 78 (T1)--V 1.228244 2.454474 79 (T1)--V 1.228244 2.454474 80 (T1)--V 1.228244 2.454474 81 (A1)--V 1.238390 2.314987 82 (E)--V 1.307150 2.553867 83 (E)--V 1.307150 2.553867 84 (T2)--V 1.505629 2.729121 85 (T2)--V 1.505629 2.729121 86 (T2)--V 1.505629 2.729121 87 (A1)--V 1.750889 3.727844 88 (T1)--V 1.852337 2.841528 89 (T1)--V 1.852337 2.841528 90 (T1)--V 1.852337 2.841528 91 (A2)--V 1.853315 2.835608 92 (E)--V 1.874301 3.113401 93 (E)--V 1.874301 3.113401 94 (T2)--V 1.880077 3.197262 95 (T2)--V 1.880077 3.197262 96 (T2)--V 1.880077 3.197262 97 (T1)--V 1.932706 3.277217 98 (T1)--V 1.932706 3.277217 99 (T1)--V 1.932706 3.277217 100 (T2)--V 1.965162 3.591072 101 (T2)--V 1.965162 3.591072 102 (T2)--V 1.965162 3.591072 103 (T1)--V 2.146742 3.208444 104 (T1)--V 2.146742 3.208444 105 (T1)--V 2.146742 3.208444 106 (T2)--V 2.190895 3.327675 107 (T2)--V 2.190895 3.327675 108 (T2)--V 2.190895 3.327675 109 (E)--V 2.193918 3.378917 110 (E)--V 2.193918 3.378917 111 (A1)--V 2.419657 3.507061 112 (T2)--V 2.475111 3.540450 113 (T2)--V 2.475111 3.540450 114 (T2)--V 2.475111 3.540450 115 (E)--V 2.611286 3.783830 116 (E)--V 2.611286 3.783830 117 (T1)--V 2.653594 3.780523 118 (T1)--V 2.653594 3.780523 119 (T1)--V 2.653594 3.780523 120 (T2)--V 2.673780 3.825225 121 (T2)--V 2.673780 3.825225 122 (T2)--V 2.673780 3.825225 123 (A1)--V 2.958116 5.191399 124 (T2)--V 3.006407 4.925606 125 (T2)--V 3.006407 4.925606 126 (T2)--V 3.006407 4.925606 127 (T2)--V 3.224549 5.073080 128 (T2)--V 3.224549 5.073080 129 (T2)--V 3.224549 5.073080 130 (E)--V 3.243249 5.075934 131 (E)--V 3.243249 5.075934 132 (T1)--V 3.251571 5.055090 133 (T1)--V 3.251571 5.055090 134 (T1)--V 3.251571 5.055090 135 (A1)--V 3.349792 10.516066 136 (A1)--V 4.262452 9.986830 137 (T2)--V 4.273351 10.004915 138 (T2)--V 4.273351 10.004915 139 (T2)--V 4.273351 10.004915 Total kinetic energy from orbitals= 4.978519100518D+02 Exact polarizability: 60.540 0.000 60.540 0.000 0.000 60.540 Approx polarizability: 83.318 0.000 83.318 0.000 0.000 83.318 ******************************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 -10.25532 2 C 1 S Val( 2S) 1.20602 -0.52901 3 C 1 S Ryd( 3S) 0.00142 1.00828 4 C 1 S Ryd( 4S) 0.00001 4.10816 5 C 1 px Val( 2p) 1.28193 -0.31704 6 C 1 px Ryd( 3p) 0.00146 0.48998 7 C 1 py Val( 2p) 1.28193 -0.31704 8 C 1 py Ryd( 3p) 0.00146 0.48998 9 C 1 pz Val( 2p) 1.28193 -0.31704 10 C 1 pz Ryd( 3p) 0.00146 0.48998 11 C 1 dxy Ryd( 3d) 0.00094 2.23928 12 C 1 dxz Ryd( 3d) 0.00094 2.23928 13 C 1 dyz Ryd( 3d) 0.00094 2.23928 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75458 15 C 1 dz2 Ryd( 3d) 0.00010 1.75458 16 H 2 S Val( 1S) 0.70113 -0.07624 17 H 2 S Ryd( 2S) 0.00056 0.49627 18 H 2 px Ryd( 2p) 0.00017 2.37132 19 H 2 py Ryd( 2p) 0.00017 2.37132 20 H 2 pz Ryd( 2p) 0.00014 2.35305 21 H 3 S Val( 1S) 0.70113 -0.07624 22 H 3 S Ryd( 2S) 0.00056 0.49627 23 H 3 px Ryd( 2p) 0.00014 2.35305 24 H 3 py Ryd( 2p) 0.00017 2.37132 25 H 3 pz Ryd( 2p) 0.00017 2.37132 26 H 4 S Val( 1S) 0.70113 -0.07624 27 H 4 S Ryd( 2S) 0.00056 0.49627 28 H 4 px Ryd( 2p) 0.00017 2.37132 29 H 4 py Ryd( 2p) 0.00014 2.35305 30 H 4 pz Ryd( 2p) 0.00017 2.37132 31 C 5 S Cor( 1S) 1.99942 -10.25532 32 C 5 S Val( 2S) 1.20602 -0.52901 33 C 5 S Ryd( 3S) 0.00142 1.00828 34 C 5 S Ryd( 4S) 0.00001 4.10816 35 C 5 px Val( 2p) 1.28193 -0.31704 36 C 5 px Ryd( 3p) 0.00146 0.48998 37 C 5 py Val( 2p) 1.28193 -0.31704 38 C 5 py Ryd( 3p) 0.00146 0.48998 39 C 5 pz Val( 2p) 1.28193 -0.31704 40 C 5 pz Ryd( 3p) 0.00146 0.48998 41 C 5 dxy Ryd( 3d) 0.00094 2.23928 42 C 5 dxz Ryd( 3d) 0.00094 2.23928 43 C 5 dyz Ryd( 3d) 0.00094 2.23928 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75458 45 C 5 dz2 Ryd( 3d) 0.00010 1.75458 46 H 6 S Val( 1S) 0.70113 -0.07624 47 H 6 S Ryd( 2S) 0.00056 0.49627 48 H 6 px Ryd( 2p) 0.00017 2.37132 49 H 6 py Ryd( 2p) 0.00014 2.35305 50 H 6 pz Ryd( 2p) 0.00017 2.37132 51 H 7 S Val( 1S) 0.70113 -0.07624 52 H 7 S Ryd( 2S) 0.00056 0.49627 53 H 7 px Ryd( 2p) 0.00017 2.37132 54 H 7 py Ryd( 2p) 0.00017 2.37132 55 H 7 pz Ryd( 2p) 0.00014 2.35305 56 H 8 S Val( 1S) 0.70113 -0.07624 57 H 8 S Ryd( 2S) 0.00056 0.49627 58 H 8 px Ryd( 2p) 0.00014 2.35305 59 H 8 py Ryd( 2p) 0.00017 2.37132 60 H 8 pz Ryd( 2p) 0.00017 2.37132 61 C 9 S Cor( 1S) 1.99942 -10.25532 62 C 9 S Val( 2S) 1.20602 -0.52901 63 C 9 S Ryd( 3S) 0.00142 1.00828 64 C 9 S Ryd( 4S) 0.00001 4.10816 65 C 9 px Val( 2p) 1.28193 -0.31704 66 C 9 px Ryd( 3p) 0.00146 0.48998 67 C 9 py Val( 2p) 1.28193 -0.31704 68 C 9 py Ryd( 3p) 0.00146 0.48998 69 C 9 pz Val( 2p) 1.28193 -0.31704 70 C 9 pz Ryd( 3p) 0.00146 0.48998 71 C 9 dxy Ryd( 3d) 0.00094 2.23928 72 C 9 dxz Ryd( 3d) 0.00094 2.23928 73 C 9 dyz Ryd( 3d) 0.00094 2.23928 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75458 75 C 9 dz2 Ryd( 3d) 0.00010 1.75458 76 H 10 S Val( 1S) 0.70113 -0.07624 77 H 10 S Ryd( 2S) 0.00056 0.49627 78 H 10 px Ryd( 2p) 0.00014 2.35305 79 H 10 py Ryd( 2p) 0.00017 2.37132 80 H 10 pz Ryd( 2p) 0.00017 2.37132 81 H 11 S Val( 1S) 0.70113 -0.07624 82 H 11 S Ryd( 2S) 0.00056 0.49627 83 H 11 px Ryd( 2p) 0.00017 2.37132 84 H 11 py Ryd( 2p) 0.00014 2.35305 85 H 11 pz Ryd( 2p) 0.00017 2.37132 86 H 12 S Val( 1S) 0.70113 -0.07624 87 H 12 S Ryd( 2S) 0.00056 0.49627 88 H 12 px Ryd( 2p) 0.00017 2.37132 89 H 12 py Ryd( 2p) 0.00017 2.37132 90 H 12 pz Ryd( 2p) 0.00014 2.35305 91 C 13 S Cor( 1S) 1.99942 -10.25532 92 C 13 S Val( 2S) 1.20602 -0.52901 93 C 13 S Ryd( 3S) 0.00142 1.00828 94 C 13 S Ryd( 4S) 0.00001 4.10816 95 C 13 px Val( 2p) 1.28193 -0.31704 96 C 13 px Ryd( 3p) 0.00146 0.48998 97 C 13 py Val( 2p) 1.28193 -0.31704 98 C 13 py Ryd( 3p) 0.00146 0.48998 99 C 13 pz Val( 2p) 1.28193 -0.31704 100 C 13 pz Ryd( 3p) 0.00146 0.48998 101 C 13 dxy Ryd( 3d) 0.00094 2.23928 102 C 13 dxz Ryd( 3d) 0.00094 2.23928 103 C 13 dyz Ryd( 3d) 0.00094 2.23928 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75458 105 C 13 dz2 Ryd( 3d) 0.00010 1.75458 106 H 14 S Val( 1S) 0.70113 -0.07624 107 H 14 S Ryd( 2S) 0.00056 0.49627 108 H 14 px Ryd( 2p) 0.00017 2.37132 109 H 14 py Ryd( 2p) 0.00014 2.35305 110 H 14 pz Ryd( 2p) 0.00017 2.37132 111 H 15 S Val( 1S) 0.70113 -0.07624 112 H 15 S Ryd( 2S) 0.00056 0.49627 113 H 15 px Ryd( 2p) 0.00017 2.37132 114 H 15 py Ryd( 2p) 0.00017 2.37132 115 H 15 pz Ryd( 2p) 0.00014 2.35305 116 H 16 S Val( 1S) 0.70113 -0.07624 117 H 16 S Ryd( 2S) 0.00056 0.49627 118 H 16 px Ryd( 2p) 0.00014 2.35305 119 H 16 py Ryd( 2p) 0.00017 2.37132 120 H 16 pz Ryd( 2p) 0.00017 2.37132 121 P 17 S Cor( 1S) 2.00000 -76.49192 122 P 17 S Cor( 2S) 1.99865 -7.46633 123 P 17 S Val( 3S) 1.03719 -0.56902 124 P 17 S Ryd( 4S) 0.00204 0.50109 125 P 17 S Ryd( 5S) 0.00000 3.25249 126 P 17 px Cor( 2p) 1.99983 -4.96018 127 P 17 px Val( 3p) 0.75057 -0.24756 128 P 17 px Ryd( 4p) 0.00056 0.22887 129 P 17 py Cor( 2p) 1.99983 -4.96018 130 P 17 py Val( 3p) 0.75057 -0.24756 131 P 17 py Ryd( 4p) 0.00056 0.22887 132 P 17 pz Cor( 2p) 1.99983 -4.96018 133 P 17 pz Val( 3p) 0.75057 -0.24756 134 P 17 pz Ryd( 4p) 0.00056 0.22887 135 P 17 dxy Ryd( 3d) 0.01132 0.87816 136 P 17 dxz Ryd( 3d) 0.01132 0.87816 137 P 17 dyz Ryd( 3d) 0.01132 0.87816 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65123 139 P 17 dz2 Ryd( 3d) 0.00448 0.65123 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 -1.06006 1.99942 5.05182 0.00882 7.06006 H 2 0.29783 0.00000 0.70113 0.00104 0.70217 H 3 0.29783 0.00000 0.70113 0.00104 0.70217 H 4 0.29783 0.00000 0.70113 0.00104 0.70217 C 5 -1.06006 1.99942 5.05182 0.00882 7.06006 H 6 0.29783 0.00000 0.70113 0.00104 0.70217 H 7 0.29783 0.00000 0.70113 0.00104 0.70217 H 8 0.29783 0.00000 0.70113 0.00104 0.70217 C 9 -1.06006 1.99942 5.05182 0.00882 7.06006 H 10 0.29783 0.00000 0.70113 0.00104 0.70217 H 11 0.29783 0.00000 0.70113 0.00104 0.70217 H 12 0.29783 0.00000 0.70113 0.00104 0.70217 C 13 -1.06006 1.99942 5.05182 0.00882 7.06006 H 14 0.29783 0.00000 0.70113 0.00104 0.70217 H 15 0.29783 0.00000 0.70113 0.00104 0.70217 H 16 0.29783 0.00000 0.70113 0.00104 0.70217 P 17 1.66631 9.99814 3.28891 0.04665 13.33369 ======================================================================= * Total * 1.00000 17.99581 31.90974 0.09445 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90974 ( 99.7179% of 32) Natural Minimal Basis 49.90555 ( 99.8111% of 50) Natural Rydberg Basis 0.09445 ( 0.1889% 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 49.72328 0.27672 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 31.72748 ( 99.148% of 32) ================== ============================ Total Lewis 49.72328 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22644 ( 0.453% of 50) Rydberg non-Lewis 0.05028 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27672 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98386) 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 0.4988 -0.0070 0.0005 0.5005 0.0117 0.5005 0.0117 -0.4992 0.0144 0.0100 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 2. (1.98386) 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 0.4988 -0.0070 0.0005 -0.4992 0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 3. (1.98386) 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 0.4988 -0.0070 0.0005 0.5005 0.0117 -0.4992 0.0144 0.5005 0.0117 -0.0122 0.0100 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.56%) 0.7718* C 1 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.4989 0.0092 -0.4989 0.0092 -0.4989 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* 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. (1.98386) 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 0.4988 -0.0070 0.0005 -0.5005 -0.0117 0.4992 -0.0144 0.5005 0.0117 -0.0122 -0.0100 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. (1.98386) 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 0.4988 -0.0070 0.0005 -0.5005 -0.0117 -0.5005 -0.0117 -0.4992 0.0144 0.0100 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. (1.98386) 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 0.4988 -0.0070 0.0005 0.4992 -0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 -0.0100 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. (1.98030) BD ( 1) C 5 - P 17 ( 59.56%) 0.7718* C 5 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.4989 -0.0092 0.4989 -0.0092 -0.4989 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* 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. (1.98386) 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 0.4988 -0.0070 0.0005 -0.4992 0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 0.0100 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. (1.98386) 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 0.4988 -0.0070 0.0005 0.5005 0.0117 0.4992 -0.0144 -0.5005 -0.0117 0.0122 -0.0100 -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. (1.98386) 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 0.4988 -0.0070 0.0005 0.5005 0.0117 -0.5005 -0.0117 0.4992 -0.0144 -0.0100 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. (1.98030) BD ( 1) C 9 - P 17 ( 59.56%) 0.7718* C 9 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.4989 0.0092 0.4989 -0.0092 0.4989 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* 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. (1.98386) 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 0.4988 -0.0070 0.0005 -0.5005 -0.0117 -0.4992 0.0144 -0.5005 -0.0117 0.0122 0.0100 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 14. (1.98386) 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 0.4988 -0.0070 0.0005 -0.5005 -0.0117 0.5005 0.0117 0.4992 -0.0144 -0.0100 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 15. (1.98386) 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 0.4988 -0.0070 0.0005 0.4992 -0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 -0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.56%) 0.7718* C 13 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.4989 -0.0092 -0.4989 0.0092 0.4989 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* 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( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3467 0.0106 0.3467 0.0106 0.3467 0.0960 0.0960 0.0960 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1435 0.0022 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 -0.1047 0.0022 -0.1435 29. (0.00016) RY*( 4) C 1 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4341 0.0164 -0.4341 0.0164 -0.4341 0.2581 0.2581 0.2581 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( 87.51%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.80( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.76( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 -0.0988 -0.1669 37. (0.00007) RY*( 2) H 2 s( 4.56%)p20.93( 95.44%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1669 -0.0988 -0.0988 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.93( 95.44%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 -0.1669 -0.0988 45. (0.00007) RY*( 2) H 4 s( 4.56%)p20.93( 95.44%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3467 -0.0106 -0.3467 0.0106 0.3467 0.0960 -0.0960 -0.0960 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1435 -0.0022 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 0.1047 0.0022 -0.1435 51. (0.00016) RY*( 4) C 5 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4341 -0.0164 0.4341 0.0164 -0.4341 0.2581 -0.2581 -0.2581 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( 87.51%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.80( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.76( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 0.1669 -0.0988 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.93( 95.44%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 0.0988 -0.1669 63. (0.00007) RY*( 2) H 7 s( 4.56%)p20.93( 95.44%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1669 0.0988 -0.0988 67. (0.00007) RY*( 2) H 8 s( 4.56%)p20.93( 95.44%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3467 -0.0106 -0.3467 -0.0106 -0.3467 -0.0960 -0.0960 0.0960 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1435 -0.0022 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 0.1047 -0.0022 0.1435 73. (0.00016) RY*( 4) C 9 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4341 -0.0164 0.4341 -0.0164 0.4341 -0.2581 -0.2581 0.2581 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( 87.51%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.80( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.76( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1669 0.0988 0.0988 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.93( 95.44%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 0.1669 0.0988 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.93( 95.44%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 0.0988 0.1669 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.93( 95.44%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3467 0.0106 0.3467 -0.0106 -0.3467 -0.0960 0.0960 -0.0960 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1435 0.0022 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 -0.1047 -0.0022 0.1435 95. (0.00016) RY*( 4) C 13 s( 23.41%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4341 0.0164 -0.4341 -0.0164 0.4341 -0.2581 0.2581 -0.2581 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( 87.51%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.80( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.76( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 -0.1669 0.0988 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.93( 95.44%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 -0.0988 0.1669 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.93( 95.44%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1669 -0.0988 0.0988 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.93( 95.44%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.31( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1220 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.31( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1220 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( 2.61%)d37.31( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1220 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( 98.52%)d 0.01( 1.48%) 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 0.9925 0.1215 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1215 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.1215 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 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 -0.5005 -0.0117 0.4992 -0.0144 -0.0100 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 -0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 0.4992 -0.0144 -0.5005 -0.0117 0.0122 -0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.44%) 0.6359* C 1 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.4989 -0.0092 0.4989 -0.0092 0.4989 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -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 -0.4988 0.0070 -0.0005 0.5005 0.0117 -0.4992 0.0144 -0.5005 -0.0117 0.0122 0.0100 -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 -0.4988 0.0070 -0.0005 0.5005 0.0117 0.5005 0.0117 0.4992 -0.0144 -0.0100 -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 -0.4988 0.0070 -0.0005 -0.4992 0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 0.0100 -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. (0.04344) BD*( 1) C 5 - P 17 ( 40.44%) 0.6359* C 5 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.4989 0.0092 -0.4989 0.0092 0.4989 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.56%) -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 -0.4988 0.0070 -0.0005 0.4992 -0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 -0.0100 -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 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 -0.4992 0.0144 0.5005 0.0117 -0.0122 0.0100 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 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 0.5005 0.0117 -0.4992 0.0144 0.0100 -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. (0.04344) BD*( 1) C 9 - P 17 ( 40.44%) 0.6359* C 9 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.4989 -0.0092 -0.4989 0.0092 -0.4989 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -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 -0.4988 0.0070 -0.0005 0.5005 0.0117 0.4992 -0.0144 0.5005 0.0117 -0.0122 -0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 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 -0.4988 0.0070 -0.0005 0.5005 0.0117 -0.5005 -0.0117 -0.4992 0.0144 0.0100 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 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 -0.4988 0.0070 -0.0005 -0.4992 0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.44%) 0.6359* C 13 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.4989 0.0092 0.4989 -0.0092 -0.4989 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 124.8 45.0 123.8 45.0 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 134.5 54.0 133.4 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 315.5 54.0 316.6 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 225.5 126.0 226.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 44.5 126.0 43.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 315.0 56.2 315.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 125.5 224.5 126.0 223.4 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 55.2 135.0 56.2 135.0 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 45.5 126.0 46.6 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 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 1.59 0.82 0.032 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /135. BD*( 1) C 9 - 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 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 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 1.59 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 1.98386 -0.69145 131(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69145 135(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69145 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78602 131(g),135(g),139(g),129(v) 132(v),136(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69145 135(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69145 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69145 139(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78602 127(g),135(g),139(g),124(v) 133(v),138(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69145 127(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69145 131(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69145 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78602 127(g),131(g),139(g),125(v) 128(v),137(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69145 127(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69145 135(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69145 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78602 127(g),131(g),135(g),126(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25531 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25531 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25531 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25531 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49191 22. CR ( 2) P 17 1.99865 -7.46608 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 0.96553 27. RY*( 2) C 1 0.00094 0.65370 28. RY*( 3) C 1 0.00094 0.65370 29. RY*( 4) C 1 0.00016 0.83845 30. RY*( 5) C 1 0.00001 4.05529 31. RY*( 6) C 1 0.00001 2.03297 32. RY*( 7) C 1 0.00001 2.04845 33. RY*( 8) C 1 0.00001 2.05962 34. RY*( 9) C 1 0.00001 1.74773 35. RY*( 10) C 1 0.00001 1.74769 36. RY*( 1) H 2 0.00059 0.56841 37. RY*( 2) H 2 0.00007 2.06287 38. RY*( 3) H 2 0.00005 2.14036 39. RY*( 4) H 2 0.00000 2.81559 40. RY*( 1) H 3 0.00059 0.56841 41. RY*( 2) H 3 0.00007 2.06287 42. RY*( 3) H 3 0.00005 2.14036 43. RY*( 4) H 3 0.00000 2.81559 44. RY*( 1) H 4 0.00059 0.56841 45. RY*( 2) H 4 0.00007 2.06287 46. RY*( 3) H 4 0.00005 2.14036 47. RY*( 4) H 4 0.00000 2.81559 48. RY*( 1) C 5 0.00114 0.96553 49. RY*( 2) C 5 0.00094 0.65370 50. RY*( 3) C 5 0.00094 0.65370 51. RY*( 4) C 5 0.00016 0.83845 52. RY*( 5) C 5 0.00001 4.05529 53. RY*( 6) C 5 0.00001 2.03297 54. RY*( 7) C 5 0.00001 2.04845 55. RY*( 8) C 5 0.00001 2.05962 56. RY*( 9) C 5 0.00001 1.74773 57. RY*( 10) C 5 0.00001 1.74769 58. RY*( 1) H 6 0.00059 0.56841 59. RY*( 2) H 6 0.00007 2.06287 60. RY*( 3) H 6 0.00005 2.14036 61. RY*( 4) H 6 0.00000 2.81559 62. RY*( 1) H 7 0.00059 0.56841 63. RY*( 2) H 7 0.00007 2.06287 64. RY*( 3) H 7 0.00005 2.14036 65. RY*( 4) H 7 0.00000 2.81559 66. RY*( 1) H 8 0.00059 0.56841 67. RY*( 2) H 8 0.00007 2.06287 68. RY*( 3) H 8 0.00005 2.14036 69. RY*( 4) H 8 0.00000 2.81559 70. RY*( 1) C 9 0.00114 0.96553 71. RY*( 2) C 9 0.00094 0.65370 72. RY*( 3) C 9 0.00094 0.65370 73. RY*( 4) C 9 0.00016 0.83845 74. RY*( 5) C 9 0.00001 4.05529 75. RY*( 6) C 9 0.00001 2.03297 76. RY*( 7) C 9 0.00001 2.04845 77. RY*( 8) C 9 0.00001 2.05962 78. RY*( 9) C 9 0.00001 1.74773 79. RY*( 10) C 9 0.00001 1.74769 80. RY*( 1) H 10 0.00059 0.56841 81. RY*( 2) H 10 0.00007 2.06287 82. RY*( 3) H 10 0.00005 2.14036 83. RY*( 4) H 10 0.00000 2.81559 84. RY*( 1) H 11 0.00059 0.56841 85. RY*( 2) H 11 0.00007 2.06287 86. RY*( 3) H 11 0.00005 2.14036 87. RY*( 4) H 11 0.00000 2.81559 88. RY*( 1) H 12 0.00059 0.56841 89. RY*( 2) H 12 0.00007 2.06287 90. RY*( 3) H 12 0.00005 2.14036 91. RY*( 4) H 12 0.00000 2.81559 92. RY*( 1) C 13 0.00114 0.96553 93. RY*( 2) C 13 0.00094 0.65370 94. RY*( 3) C 13 0.00094 0.65370 95. RY*( 4) C 13 0.00016 0.83845 96. RY*( 5) C 13 0.00001 4.05529 97. RY*( 6) C 13 0.00001 2.03297 98. RY*( 7) C 13 0.00001 2.04845 99. RY*( 8) C 13 0.00001 2.05962 100. RY*( 9) C 13 0.00001 1.74773 101. RY*( 10) C 13 0.00001 1.74769 102. RY*( 1) H 14 0.00059 0.56841 103. RY*( 2) H 14 0.00007 2.06287 104. RY*( 3) H 14 0.00005 2.14036 105. RY*( 4) H 14 0.00000 2.81559 106. RY*( 1) H 15 0.00059 0.56841 107. RY*( 2) H 15 0.00007 2.06287 108. RY*( 3) H 15 0.00005 2.14036 109. RY*( 4) H 15 0.00000 2.81559 110. RY*( 1) H 16 0.00059 0.56841 111. RY*( 2) H 16 0.00007 2.06287 112. RY*( 3) H 16 0.00005 2.14036 113. RY*( 4) H 16 0.00000 2.81559 114. RY*( 1) P 17 0.00546 0.85485 115. RY*( 2) P 17 0.00546 0.85485 116. RY*( 3) P 17 0.00546 0.85485 117. RY*( 4) P 17 0.00448 0.65123 118. RY*( 5) P 17 0.00448 0.65123 119. RY*( 6) P 17 0.00204 0.50082 120. RY*( 7) P 17 0.00048 0.22988 121. RY*( 8) P 17 0.00048 0.22988 122. RY*( 9) P 17 0.00048 0.22988 123. RY*( 10) P 17 0.00000 3.25249 124. BD*( 1) C 1 - H 2 0.00439 0.27759 125. BD*( 1) C 1 - H 3 0.00439 0.27759 126. BD*( 1) C 1 - H 4 0.00439 0.27759 127. BD*( 1) C 1 - P 17 0.04344 0.03205 128. BD*( 1) C 5 - H 6 0.00439 0.27759 129. BD*( 1) C 5 - H 7 0.00439 0.27759 130. BD*( 1) C 5 - H 8 0.00439 0.27759 131. BD*( 1) C 5 - P 17 0.04344 0.03205 132. BD*( 1) C 9 - H 10 0.00439 0.27759 133. BD*( 1) C 9 - H 11 0.00439 0.27759 134. BD*( 1) C 9 - H 12 0.00439 0.27759 135. BD*( 1) C 9 - P 17 0.04344 0.03205 136. BD*( 1) C 13 - H 14 0.00439 0.27759 137. BD*( 1) C 13 - H 15 0.00439 0.27759 138. BD*( 1) C 13 - H 16 0.00439 0.27759 139. BD*( 1) C 13 - P 17 0.04344 0.03205 ------------------------------- Total Lewis 49.72328 ( 99.4466%) Valence non-Lewis 0.22644 ( 0.4529%) Rydberg non-Lewis 0.05028 ( 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 --- -0.0034 -0.0032 -0.0023 51.2606 51.2606 51.2606 Low frequencies --- 186.5808 211.3947 211.3947 Diagonal vibrational polarizability: 3.5420198 3.5420198 3.5420198 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 186.5808 211.3344 211.3344 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0207 0.0270 0.0270 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.02 2 1 -0.20 0.20 0.00 -0.30 0.30 0.01 0.05 -0.05 0.04 3 1 0.00 -0.20 0.20 -0.02 -0.28 0.28 -0.01 0.03 -0.03 4 1 0.20 0.00 -0.20 0.27 0.01 -0.27 -0.07 -0.02 0.07 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.02 6 1 -0.20 0.00 -0.20 0.27 0.02 0.27 -0.07 -0.02 -0.07 7 1 0.20 -0.20 0.00 -0.29 0.29 -0.01 0.05 -0.05 -0.04 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 -0.01 0.02 0.01 0.01 0.00 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 -0.03 -0.02 -0.03 -0.28 0.02 -0.28 12 1 -0.20 -0.20 0.00 0.06 0.05 0.04 0.30 0.30 -0.01 13 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 0.01 0.00 14 1 -0.20 0.00 0.20 -0.03 -0.01 0.03 -0.28 0.02 0.28 15 1 0.20 0.20 0.00 0.05 0.05 -0.04 0.29 0.30 0.01 16 1 0.00 -0.20 -0.20 0.02 -0.07 -0.07 0.01 -0.27 -0.27 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 211.3345 226.8197 226.8197 Red. masses -- 1.0255 2.3531 2.3531 Frc consts -- 0.0270 0.0713 0.0713 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.07 -0.07 0.14 -0.12 0.12 0.00 2 1 0.18 -0.18 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 3 1 -0.03 0.21 -0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.09 4 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 -0.09 0.25 0.09 5 6 0.01 -0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 6 1 0.21 -0.03 0.21 0.15 0.15 0.15 0.09 -0.25 0.09 7 1 -0.19 0.19 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 8 1 0.03 -0.21 -0.21 0.15 0.15 0.15 0.25 -0.09 -0.09 9 6 0.01 0.01 0.00 -0.07 0.07 -0.14 -0.12 -0.12 0.00 10 1 0.03 0.21 -0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.09 11 1 0.21 0.03 0.21 -0.15 0.15 -0.15 -0.09 -0.25 -0.09 12 1 -0.18 -0.18 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 13 6 -0.01 -0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 14 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 0.09 0.25 -0.09 15 1 0.19 0.19 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 16 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.09 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 269.9817 269.9817 269.9817 Red. masses -- 2.4732 2.4732 2.4732 Frc consts -- 0.1062 0.1062 0.1062 IR Inten -- 1.7989 1.7989 1.7989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 0.05 -0.04 -0.02 -0.14 -0.10 0.11 0.01 2 1 -0.01 -0.01 0.24 -0.11 -0.09 -0.28 -0.18 0.19 0.02 3 1 -0.19 -0.20 0.06 0.03 0.05 -0.15 -0.32 0.04 -0.13 4 1 -0.20 -0.19 0.06 0.04 0.07 -0.14 -0.05 0.31 0.15 5 6 0.10 0.10 0.06 -0.04 -0.03 0.14 -0.10 0.11 -0.01 6 1 0.20 0.19 0.06 0.03 0.05 0.13 -0.05 0.31 -0.15 7 1 0.00 0.00 0.26 -0.11 -0.09 0.27 -0.18 0.19 -0.02 8 1 0.20 0.20 0.06 0.01 0.04 0.15 -0.31 0.04 0.13 9 6 0.10 -0.09 0.05 0.10 0.11 -0.01 0.03 -0.04 -0.14 10 1 0.20 -0.20 0.06 0.30 0.05 -0.15 -0.06 0.04 -0.13 11 1 0.20 -0.18 0.06 0.04 0.32 0.13 -0.04 0.02 -0.15 12 1 0.01 0.00 0.25 0.19 0.18 -0.03 0.09 -0.11 -0.27 13 6 -0.09 0.10 0.05 0.11 0.10 0.01 0.03 -0.04 0.14 14 1 -0.20 0.20 0.06 0.05 0.31 -0.13 -0.04 0.02 0.15 15 1 0.00 0.01 0.25 0.19 0.18 0.01 0.09 -0.11 0.27 16 1 -0.18 0.20 0.06 0.32 0.04 0.15 -0.06 0.04 0.13 17 15 0.00 0.00 -0.13 -0.08 -0.10 0.00 0.10 -0.08 0.00 10 11 12 A1 T2 T2 Frequencies -- 613.7961 759.8429 759.8429 Red. masses -- 3.8967 3.6151 3.6151 Frc consts -- 0.8650 1.2298 1.2298 IR Inten -- 0.0000 4.3929 4.3929 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 -0.03 -0.02 0.04 0.19 0.19 0.19 2 1 0.14 0.14 0.14 -0.15 -0.15 -0.22 0.18 0.19 0.18 3 1 0.14 0.14 0.14 0.11 0.13 0.02 0.18 0.19 0.18 4 1 0.14 0.14 0.14 0.12 0.09 0.00 0.20 0.20 0.20 5 6 -0.15 -0.15 0.15 0.18 0.19 -0.16 0.05 0.05 -0.11 6 1 -0.14 -0.14 0.14 0.13 0.13 -0.16 0.20 0.18 -0.09 7 1 -0.14 -0.14 0.14 0.23 0.23 -0.25 -0.07 -0.06 0.13 8 1 -0.14 -0.14 0.14 0.14 0.13 -0.18 0.15 0.18 -0.07 9 6 0.15 -0.15 -0.15 0.09 -0.13 -0.07 -0.11 0.05 0.05 10 1 0.14 -0.14 -0.14 0.13 -0.06 -0.18 0.13 -0.06 -0.07 11 1 0.14 -0.14 -0.14 -0.04 0.08 0.00 -0.10 0.18 0.20 12 1 0.14 -0.14 -0.14 0.23 -0.16 -0.24 -0.07 0.19 0.16 13 6 -0.15 0.15 -0.15 -0.12 0.08 -0.05 0.03 -0.09 0.03 14 1 -0.14 0.14 -0.14 -0.04 0.11 -0.16 -0.09 0.16 -0.09 15 1 -0.14 0.14 -0.14 -0.15 0.22 -0.23 0.18 -0.06 0.15 16 1 -0.14 0.14 -0.14 0.10 -0.06 0.01 0.15 -0.06 0.17 17 15 0.00 0.00 0.00 -0.08 -0.06 0.15 -0.10 -0.11 -0.10 13 14 15 T2 T1 T1 Frequencies -- 759.8429 830.6784 830.6784 Red. masses -- 3.6151 1.1718 1.1718 Frc consts -- 1.2298 0.4764 0.4764 IR Inten -- 4.3929 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.01 0.04 -0.02 -0.02 0.02 0.04 -0.06 2 1 0.09 -0.05 0.02 0.02 0.15 0.13 0.23 0.18 0.31 3 1 0.19 0.10 0.17 -0.22 -0.15 -0.14 -0.09 -0.18 0.06 4 1 -0.08 -0.18 -0.15 -0.02 0.09 0.14 -0.23 -0.22 -0.06 5 6 -0.04 0.03 0.00 0.04 -0.02 0.02 0.02 0.04 0.06 6 1 -0.08 -0.18 0.16 -0.02 0.09 -0.14 -0.23 -0.22 0.06 7 1 0.05 -0.08 0.02 0.02 0.15 -0.13 0.23 0.18 -0.31 8 1 0.19 0.10 -0.16 -0.22 -0.15 0.14 -0.09 -0.18 -0.06 9 6 0.13 -0.13 -0.17 -0.04 0.02 -0.06 -0.02 -0.04 0.02 10 1 0.22 -0.23 -0.16 0.22 -0.23 -0.06 0.09 0.02 -0.14 11 1 0.23 -0.21 -0.15 0.18 -0.09 0.06 -0.15 0.22 0.14 12 1 0.06 -0.05 -0.01 -0.17 0.23 0.31 0.15 -0.02 -0.13 13 6 0.15 -0.15 0.18 -0.04 0.02 0.06 -0.02 -0.04 -0.02 14 1 0.23 -0.21 0.17 0.18 -0.09 -0.06 -0.15 0.22 -0.14 15 1 0.09 -0.09 0.05 -0.18 0.23 -0.31 0.15 -0.02 0.13 16 1 0.22 -0.23 0.18 0.22 -0.23 0.06 0.09 0.02 0.14 17 15 -0.13 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 830.6784 977.0541 977.0541 Red. masses -- 1.1718 1.2964 1.2964 Frc consts -- 0.4764 0.7292 0.7292 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 -0.06 0.06 0.00 0.03 0.03 -0.07 2 1 -0.11 0.11 0.00 0.10 -0.10 0.00 0.19 0.19 0.26 3 1 -0.24 -0.11 -0.21 0.23 0.11 0.22 -0.13 -0.18 -0.01 4 1 0.11 0.24 0.21 -0.11 -0.23 -0.22 -0.18 -0.13 -0.01 5 6 -0.04 0.04 0.00 0.06 -0.06 0.00 -0.03 -0.03 -0.07 6 1 -0.11 -0.24 0.21 0.11 0.23 -0.22 0.18 0.13 -0.01 7 1 0.11 -0.11 0.00 -0.10 0.10 0.00 -0.19 -0.19 0.26 8 1 0.24 0.11 -0.21 -0.23 -0.11 0.22 0.13 0.18 -0.01 9 6 -0.04 -0.04 0.00 -0.06 -0.06 0.00 0.03 -0.03 0.07 10 1 0.24 -0.11 -0.21 0.23 -0.11 -0.22 -0.13 0.18 0.01 11 1 -0.11 0.24 0.21 -0.11 0.23 0.22 -0.18 0.13 0.01 12 1 0.11 0.11 0.00 0.10 0.10 0.00 0.19 -0.19 -0.26 13 6 0.04 0.04 0.00 0.06 0.06 0.00 -0.03 0.03 0.07 14 1 0.11 -0.24 0.21 0.11 -0.23 0.22 0.18 -0.13 0.01 15 1 -0.11 -0.11 0.00 -0.10 -0.10 0.00 -0.19 0.19 -0.26 16 1 -0.24 0.11 -0.21 -0.23 0.11 -0.22 0.13 -0.18 0.01 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 -- 1013.2209 1013.2209 1013.2209 Red. masses -- 1.5955 1.5955 1.5955 Frc consts -- 0.9650 0.9650 0.9650 IR Inten -- 77.5951 77.5951 77.5951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.00 -0.02 -0.03 0.08 0.04 0.03 -0.02 2 1 0.14 -0.14 0.00 -0.19 -0.18 -0.25 0.13 0.14 0.18 3 1 0.27 0.13 0.27 0.14 0.22 -0.01 -0.05 -0.09 0.02 4 1 -0.12 -0.26 -0.26 0.23 0.16 0.02 -0.08 -0.03 0.04 5 6 -0.07 0.07 0.00 0.02 0.02 0.07 0.04 0.04 0.04 6 1 -0.14 -0.27 0.27 -0.19 -0.13 0.00 -0.13 -0.07 -0.04 7 1 0.15 -0.13 -0.02 0.14 0.16 -0.20 0.17 0.18 -0.23 8 1 0.26 0.11 -0.27 -0.15 -0.20 0.02 -0.08 -0.14 -0.02 9 6 -0.04 0.04 -0.03 0.02 -0.03 0.08 0.08 0.07 0.01 10 1 0.04 -0.10 0.04 -0.12 0.20 -0.02 -0.28 0.15 0.26 11 1 0.11 -0.06 0.02 -0.23 0.18 0.04 0.10 -0.25 -0.26 12 1 -0.15 0.14 0.20 0.19 -0.16 -0.24 -0.12 -0.16 -0.03 13 6 -0.04 0.04 0.04 -0.03 0.01 0.08 0.07 0.07 0.01 14 1 0.13 -0.07 -0.02 0.19 -0.11 -0.02 0.14 -0.28 0.27 15 1 -0.17 0.16 -0.22 -0.14 0.18 -0.22 -0.15 -0.13 -0.02 16 1 0.06 -0.12 -0.04 0.17 -0.22 0.04 -0.25 0.10 -0.26 17 15 0.06 -0.07 0.00 0.00 0.01 -0.09 -0.07 -0.06 -0.01 22 23 24 T2 T2 T2 Frequencies -- 1364.5104 1364.5104 1364.5104 Red. masses -- 1.2025 1.2025 1.2025 Frc consts -- 1.3191 1.3191 1.3191 IR Inten -- 20.9505 20.9505 20.9505 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.05 -0.05 -0.05 0.03 0.03 0.04 2 1 -0.08 -0.05 -0.15 0.13 0.15 0.33 -0.10 -0.10 -0.22 3 1 -0.15 -0.06 -0.07 0.33 0.15 0.13 -0.22 -0.08 -0.11 4 1 -0.07 -0.15 -0.05 0.15 0.33 0.14 -0.08 -0.22 -0.11 5 6 0.03 0.02 -0.02 -0.04 -0.05 0.04 -0.04 -0.04 0.04 6 1 -0.08 -0.16 0.06 0.13 0.28 -0.12 0.10 0.27 -0.13 7 1 -0.09 -0.05 0.16 0.11 0.13 -0.29 0.12 0.12 -0.26 8 1 -0.16 -0.07 0.08 0.29 0.14 -0.11 0.27 0.10 -0.12 9 6 0.05 -0.05 -0.05 0.02 -0.03 -0.03 -0.03 0.03 0.04 10 1 -0.31 0.14 0.13 -0.18 0.08 0.06 0.22 -0.08 -0.11 11 1 -0.15 0.32 0.12 -0.07 0.17 0.08 0.08 -0.22 -0.11 12 1 -0.14 0.13 0.32 -0.06 0.09 0.18 0.10 -0.10 -0.22 13 6 0.05 -0.05 0.05 0.02 -0.02 0.02 0.04 -0.04 0.04 14 1 -0.14 0.30 -0.12 -0.06 0.13 -0.06 -0.10 0.27 -0.13 15 1 -0.14 0.12 -0.30 -0.04 0.07 -0.13 -0.12 0.12 -0.26 16 1 -0.30 0.14 -0.13 -0.13 0.07 -0.04 -0.27 0.10 -0.13 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1386.4904 1456.6854 1456.6854 Red. masses -- 1.1857 1.0483 1.0483 Frc consts -- 1.3429 1.3106 1.3106 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.02 0.01 -0.03 -0.01 0.02 -0.01 2 1 0.11 0.11 0.24 -0.14 0.00 -0.19 0.14 -0.20 -0.08 3 1 0.24 0.11 0.11 0.13 -0.17 0.27 -0.06 -0.21 0.16 4 1 0.11 0.24 0.11 -0.27 0.05 0.31 0.03 0.13 0.07 5 6 0.04 0.04 -0.04 0.02 0.01 0.03 -0.01 0.02 0.01 6 1 -0.11 -0.24 0.11 -0.26 0.06 -0.31 0.03 0.13 -0.07 7 1 -0.11 -0.11 0.24 -0.14 0.00 0.19 0.14 -0.20 0.08 8 1 -0.24 -0.11 0.11 0.13 -0.17 -0.27 -0.05 -0.21 -0.16 9 6 -0.04 0.04 0.04 -0.02 -0.01 -0.01 0.01 -0.02 0.03 10 1 0.24 -0.11 -0.11 -0.13 0.03 0.07 0.06 0.26 -0.31 11 1 0.11 -0.24 -0.11 0.21 -0.06 0.17 -0.17 -0.13 -0.27 12 1 0.11 -0.11 -0.24 0.20 0.14 -0.08 0.00 0.14 0.19 13 6 0.04 -0.04 0.04 -0.02 -0.01 0.01 0.01 -0.02 -0.03 14 1 -0.11 0.24 -0.11 0.21 -0.05 -0.16 -0.17 -0.13 0.27 15 1 -0.11 0.11 -0.24 0.20 0.14 0.08 0.00 0.14 -0.19 16 1 -0.24 0.11 -0.11 -0.13 0.03 -0.07 0.05 0.26 0.31 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1456.6854 1463.6439 1463.6439 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3106 1.3156 1.3156 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 0.02 0.00 -0.01 -0.01 0.02 2 1 -0.25 0.26 0.00 0.25 -0.25 0.00 0.07 0.07 0.17 3 1 0.14 0.18 -0.08 -0.15 -0.19 0.07 -0.08 0.19 -0.25 4 1 -0.18 -0.14 0.07 0.18 0.15 -0.07 0.19 -0.08 -0.25 5 6 -0.02 0.02 0.00 0.02 -0.02 0.00 0.01 0.01 0.02 6 1 0.18 0.14 0.08 -0.18 -0.15 -0.07 -0.19 0.08 -0.25 7 1 0.26 -0.26 0.00 -0.25 0.25 0.00 -0.07 -0.07 0.17 8 1 -0.14 -0.18 -0.07 0.15 0.19 0.07 0.08 -0.19 -0.25 9 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.01 0.01 -0.02 10 1 -0.14 0.18 -0.08 -0.15 0.19 -0.07 -0.08 -0.19 0.25 11 1 0.18 -0.14 0.07 0.18 -0.15 0.07 0.19 0.08 0.25 12 1 0.25 0.26 0.00 0.25 0.25 0.00 0.07 -0.07 -0.17 13 6 0.02 0.02 0.00 0.02 0.02 0.00 0.01 -0.01 -0.02 14 1 -0.18 0.14 0.08 -0.18 0.15 0.07 -0.19 -0.08 0.25 15 1 -0.26 -0.26 0.00 -0.25 -0.25 0.00 -0.07 0.07 -0.17 16 1 0.14 -0.18 -0.07 0.15 -0.19 -0.07 0.08 0.19 0.25 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 -- 1481.8332 1481.8332 1481.8332 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3465 1.3465 1.3465 IR Inten -- 25.4850 25.4850 25.4850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.01 0.00 -0.02 0.01 0.01 -0.02 2 1 0.30 -0.31 -0.01 -0.07 -0.03 -0.12 -0.07 -0.07 -0.18 3 1 -0.18 -0.24 0.09 0.09 -0.12 0.19 0.07 -0.18 0.24 4 1 0.22 0.19 -0.07 -0.15 0.07 0.20 -0.18 0.07 0.24 5 6 -0.02 0.02 0.00 0.01 0.00 0.02 -0.01 -0.01 -0.02 6 1 0.22 0.19 0.07 -0.12 0.06 -0.17 0.19 -0.08 0.26 7 1 0.30 -0.31 0.01 -0.06 -0.02 0.10 0.08 0.08 -0.19 8 1 -0.18 -0.23 -0.09 0.08 -0.10 -0.16 -0.08 0.19 0.26 9 6 0.00 0.01 -0.02 0.02 0.02 0.00 -0.01 0.01 -0.02 10 1 -0.06 -0.14 0.19 0.18 -0.23 0.08 -0.09 -0.17 0.24 11 1 0.11 0.09 0.18 -0.22 0.18 -0.07 0.20 0.07 0.25 12 1 0.03 -0.06 -0.11 -0.30 -0.31 0.00 0.09 -0.06 -0.18 13 6 0.00 0.01 0.02 0.02 0.02 0.00 0.01 -0.01 -0.02 14 1 0.11 0.08 -0.18 -0.25 0.17 0.10 -0.17 -0.09 0.24 15 1 0.03 -0.06 0.11 -0.31 -0.30 -0.02 -0.06 0.09 -0.18 16 1 -0.06 -0.14 -0.19 0.19 -0.21 -0.05 0.07 0.20 0.25 17 15 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 34 35 36 T2 T2 T2 Frequencies -- 3064.1534 3064.1534 3064.1534 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7147 5.7147 5.7147 IR Inten -- 4.8578 4.8578 4.8578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.01 0.01 0.01 0.02 0.02 0.02 2 1 0.18 0.18 -0.19 -0.07 -0.07 0.07 -0.21 -0.21 0.21 3 1 -0.18 0.18 0.18 0.07 -0.07 -0.07 0.22 -0.21 -0.21 4 1 0.18 -0.18 0.18 -0.07 0.08 -0.07 -0.21 0.22 -0.21 5 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 0.02 -0.02 6 1 -0.15 0.15 0.15 -0.07 0.08 0.07 -0.23 0.24 0.23 7 1 -0.15 -0.15 -0.16 -0.07 -0.07 -0.07 -0.23 -0.23 -0.24 8 1 0.15 -0.15 0.15 0.07 -0.07 0.07 0.24 -0.23 0.23 9 6 0.01 -0.01 -0.01 -0.02 0.02 0.02 0.01 -0.01 -0.01 10 1 0.16 0.16 0.16 -0.23 -0.22 -0.22 0.09 0.08 0.08 11 1 -0.16 -0.16 0.16 0.22 0.23 -0.22 -0.08 -0.08 0.08 12 1 -0.16 0.16 -0.17 0.22 -0.22 0.23 -0.08 0.08 -0.08 13 6 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.00 -0.01 0.01 14 1 0.17 0.17 0.17 0.22 0.23 0.22 -0.06 -0.06 -0.06 15 1 0.17 -0.17 -0.18 0.22 -0.22 -0.23 -0.06 0.06 0.06 16 1 -0.17 -0.17 0.17 -0.23 -0.22 0.22 0.07 0.06 -0.06 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 -- 3065.8724 3157.9721 3157.9721 Red. masses -- 1.0333 1.1059 1.1059 Frc consts -- 5.7225 6.4978 6.4978 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.03 -0.03 0.00 0.02 0.02 -0.04 2 1 -0.17 -0.17 0.17 0.01 -0.01 0.00 -0.24 -0.24 0.23 3 1 0.17 -0.17 -0.17 -0.20 0.20 0.21 -0.12 0.12 0.11 4 1 -0.17 0.17 -0.17 -0.20 0.20 -0.21 0.12 -0.12 0.11 5 6 -0.01 -0.01 0.01 -0.03 0.03 0.00 -0.02 -0.02 -0.04 6 1 0.17 -0.17 -0.17 0.20 -0.20 -0.21 -0.12 0.12 0.11 7 1 0.17 0.17 0.17 -0.01 0.01 0.00 0.24 0.24 0.23 8 1 -0.17 0.17 -0.17 0.20 -0.20 0.21 0.12 -0.12 0.11 9 6 0.01 -0.01 -0.01 0.03 0.03 0.00 0.02 -0.02 0.04 10 1 0.17 0.17 0.17 -0.20 -0.20 -0.21 -0.12 -0.12 -0.11 11 1 -0.17 -0.17 0.17 -0.20 -0.20 0.21 0.12 0.12 -0.11 12 1 -0.17 0.17 -0.17 0.01 0.01 0.00 -0.24 0.24 -0.23 13 6 -0.01 0.01 -0.01 -0.03 -0.03 0.00 -0.02 0.02 0.04 14 1 0.17 0.17 0.17 0.20 0.20 0.21 -0.12 -0.12 -0.11 15 1 0.17 -0.17 -0.17 -0.01 -0.01 0.00 0.24 -0.24 -0.23 16 1 -0.17 -0.17 0.17 0.20 0.20 -0.21 0.12 0.12 -0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3158.5046 3158.5046 3158.5046 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4879 6.4879 6.4879 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 -0.01 -0.03 0.04 -0.03 0.03 0.00 2 1 -0.13 -0.14 0.13 0.26 0.25 -0.25 0.00 0.01 0.00 3 1 -0.19 0.20 0.20 0.06 -0.07 -0.05 0.20 -0.20 -0.21 4 1 -0.06 0.06 -0.07 -0.20 0.19 -0.19 0.20 -0.20 0.21 5 6 0.03 -0.01 0.02 -0.01 -0.03 -0.04 0.03 -0.03 0.00 6 1 -0.06 0.06 0.06 -0.20 0.19 0.19 -0.20 0.20 0.21 7 1 -0.13 -0.14 -0.13 0.26 0.25 0.25 0.01 0.00 0.00 8 1 -0.19 0.20 -0.19 0.06 -0.07 0.06 -0.20 0.20 -0.21 9 6 -0.03 0.01 -0.04 0.01 0.03 -0.02 0.03 0.03 0.00 10 1 0.19 0.20 0.19 -0.06 -0.05 -0.06 -0.20 -0.20 -0.21 11 1 -0.07 -0.06 0.05 -0.20 -0.19 0.19 -0.20 -0.20 0.21 12 1 0.25 -0.26 0.25 0.14 -0.13 0.13 0.01 0.00 0.00 13 6 -0.03 0.01 0.04 0.01 0.03 0.02 -0.03 -0.03 0.00 14 1 -0.07 -0.06 -0.05 -0.20 -0.19 -0.20 0.20 0.20 0.21 15 1 0.25 -0.26 -0.25 0.14 -0.13 -0.13 0.00 -0.01 0.00 16 1 0.19 0.20 -0.19 -0.06 -0.06 0.07 0.20 0.20 -0.21 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3160.1711 3160.1711 3160.1711 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.5000 6.5000 6.5000 IR Inten -- 3.7139 3.7139 3.7139 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.02 0.04 -0.02 -0.02 -0.02 -0.02 0.04 2 1 0.12 0.11 -0.12 -0.11 -0.12 0.12 0.24 0.24 -0.23 3 1 -0.12 0.12 0.13 -0.23 0.23 0.23 0.12 -0.13 -0.12 4 1 -0.24 0.23 -0.24 -0.11 0.12 -0.12 -0.12 0.12 -0.11 5 6 0.02 -0.04 -0.02 0.04 -0.02 0.02 0.02 0.02 0.04 6 1 -0.24 0.23 0.24 -0.11 0.11 0.12 0.13 -0.12 -0.12 7 1 0.12 0.11 0.12 -0.12 -0.13 -0.12 -0.23 -0.23 -0.23 8 1 -0.12 0.12 -0.13 -0.23 0.23 -0.23 -0.11 0.12 -0.11 9 6 -0.02 -0.04 0.02 0.04 0.02 0.02 0.02 -0.02 0.04 10 1 0.11 0.11 0.12 -0.23 -0.24 -0.24 -0.11 -0.12 -0.11 11 1 0.23 0.23 -0.23 -0.12 -0.12 0.13 0.13 0.12 -0.12 12 1 -0.13 0.12 -0.12 -0.12 0.13 -0.12 -0.23 0.23 -0.23 13 6 -0.02 -0.04 -0.02 0.04 0.02 -0.02 -0.02 0.02 0.04 14 1 0.23 0.23 0.23 -0.12 -0.12 -0.13 -0.12 -0.12 -0.11 15 1 -0.13 0.12 0.12 -0.11 0.12 0.11 0.24 -0.24 -0.23 16 1 0.11 0.11 -0.12 -0.23 -0.23 0.23 0.12 0.13 -0.12 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 -- 545.56789 545.56789 545.56789 X -0.37015 0.92897 0.00000 Y 0.92897 0.37015 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15876 0.15876 0.15876 Rotational constants (GHZ): 3.30800 3.30800 3.30800 Zero-point vibrational energy 402043.8 (Joules/Mol) 96.09077 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.45 304.06 304.06 304.06 326.34 (Kelvin) 326.34 388.44 388.44 388.44 883.11 1093.24 1093.24 1093.24 1195.16 1195.16 1195.16 1405.76 1405.76 1457.80 1457.80 1457.80 1963.22 1963.22 1963.22 1994.85 2095.84 2095.84 2095.84 2105.85 2105.85 2132.02 2132.02 2132.02 4408.63 4408.63 4408.63 4411.10 4543.61 4543.61 4544.38 4544.38 4544.38 4546.78 4546.78 4546.78 Zero-point correction= 0.153130 (Hartree/Particle) Thermal correction to Energy= 0.161491 Thermal correction to Enthalpy= 0.162435 Thermal correction to Gibbs Free Energy= 0.124229 Sum of electronic and zero-point Energies= -500.674041 Sum of electronic and thermal Energies= -500.665681 Sum of electronic and thermal Enthalpies= -500.664737 Sum of electronic and thermal Free Energies= -500.702942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.337 30.077 80.410 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.559 24.115 19.321 Vibration 1 0.632 1.858 2.262 Vibration 2 0.643 1.824 2.032 Vibration 3 0.643 1.824 2.032 Vibration 4 0.643 1.824 2.032 Vibration 5 0.650 1.800 1.904 Vibration 6 0.650 1.800 1.904 Vibration 7 0.674 1.728 1.596 Vibration 8 0.674 1.728 1.596 Vibration 9 0.674 1.728 1.596 Vibration 10 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.721992D-57 -57.141468 -131.573092 Total V=0 0.196548D+14 13.293468 30.609342 Vib (Bot) 0.175830D-68 -68.754908 -158.314025 Vib (Bot) 1 0.107400D+01 0.031003 0.071387 Vib (Bot) 2 0.939316D+00 -0.027188 -0.062604 Vib (Bot) 3 0.939316D+00 -0.027188 -0.062604 Vib (Bot) 4 0.939316D+00 -0.027188 -0.062604 Vib (Bot) 5 0.869549D+00 -0.060706 -0.139781 Vib (Bot) 6 0.869549D+00 -0.060706 -0.139781 Vib (Bot) 7 0.715839D+00 -0.145185 -0.334301 Vib (Bot) 8 0.715839D+00 -0.145185 -0.334301 Vib (Bot) 9 0.715839D+00 -0.145185 -0.334301 Vib (Bot) 10 0.239815D+00 -0.620124 -1.427889 Vib (V=0) 0.478661D+02 1.680028 3.868408 Vib (V=0) 1 0.168468D+01 0.226518 0.521576 Vib (V=0) 2 0.156410D+01 0.194265 0.447312 Vib (V=0) 3 0.156410D+01 0.194265 0.447312 Vib (V=0) 4 0.156410D+01 0.194265 0.447312 Vib (V=0) 5 0.150305D+01 0.176974 0.407498 Vib (V=0) 6 0.150305D+01 0.176974 0.407498 Vib (V=0) 7 0.137317D+01 0.137724 0.317122 Vib (V=0) 8 0.137317D+01 0.137724 0.317122 Vib (V=0) 9 0.137317D+01 0.137724 0.317122 Vib (V=0) 10 0.105454D+01 0.023062 0.053102 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120209D+05 4.079938 9.394405 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000252267 2 1 0.000000000 0.000026901 -0.000136934 3 1 -0.000023297 -0.000013450 -0.000136934 4 1 0.000023297 -0.000013450 -0.000136934 5 6 0.000000000 -0.000237840 -0.000084089 6 1 -0.000023297 0.000124619 0.000058326 7 1 0.000000000 0.000138069 0.000020282 8 1 0.000023297 0.000124619 0.000058326 9 6 0.000205975 0.000118920 -0.000084089 10 1 -0.000119572 -0.000069035 0.000020282 11 1 -0.000119572 -0.000042134 0.000058326 12 1 -0.000096275 -0.000082485 0.000058326 13 6 -0.000205975 0.000118920 -0.000084089 14 1 0.000119572 -0.000069035 0.000020282 15 1 0.000096275 -0.000082485 0.000058326 16 1 0.000119572 -0.000042134 0.000058326 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252267 RMS 0.000097844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00133 0.00177 0.00177 0.00177 0.00439 Eigenvalues --- 0.00439 0.00717 0.00717 0.00717 0.03901 Eigenvalues --- 0.03933 0.03933 0.03933 0.05292 0.05292 Eigenvalues --- 0.05292 0.06242 0.06242 0.09906 0.09906 Eigenvalues --- 0.09906 0.10188 0.10188 0.10188 0.11139 Eigenvalues --- 0.11139 0.16039 0.16039 0.16039 0.20332 Eigenvalues --- 0.35905 0.35905 0.35905 0.56689 0.65063 Eigenvalues --- 0.65063 0.65063 0.72789 0.72789 0.72789 Eigenvalues --- 0.83652 0.83652 0.83652 0.86574 0.86574 Angle between quadratic step and forces= 50.22 degrees. ClnCor: largest displacement from symmetrization is 1.31D-10 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.52D-15 for atom 11. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 3.43302 0.00025 0.00000 -0.00028 -0.00028 3.43274 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.94234 0.00003 0.00000 0.00062 0.00062 1.94296 Z2 4.13733 -0.00014 0.00000 -0.00231 -0.00231 4.13502 X3 -1.68211 -0.00002 0.00000 -0.00054 -0.00054 -1.68265 Y3 -0.97117 -0.00001 0.00000 -0.00031 -0.00031 -0.97148 Z3 4.13733 -0.00014 0.00000 -0.00231 -0.00231 4.13502 X4 1.68211 0.00002 0.00000 0.00054 0.00054 1.68265 Y4 -0.97117 -0.00001 0.00000 -0.00031 -0.00031 -0.97148 Z4 4.13733 -0.00014 0.00000 -0.00231 -0.00231 4.13502 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -3.23668 -0.00024 0.00000 0.00026 0.00026 -3.23641 Z5 -1.14434 -0.00008 0.00000 0.00009 0.00009 -1.14425 X6 -1.68211 -0.00002 0.00000 -0.00054 -0.00054 -1.68265 Y6 -4.22443 0.00012 0.00000 0.00207 0.00207 -4.22236 Z6 -0.46348 0.00006 0.00000 0.00106 0.00106 -0.46242 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -3.25326 0.00014 0.00000 0.00238 0.00238 -3.25088 Z7 -3.21036 0.00002 0.00000 0.00018 0.00018 -3.21018 X8 1.68211 0.00002 0.00000 0.00054 0.00054 1.68265 Y8 -4.22443 0.00012 0.00000 0.00207 0.00207 -4.22236 Z8 -0.46348 0.00006 0.00000 0.00106 0.00106 -0.46242 X9 2.80305 0.00021 0.00000 -0.00023 -0.00023 2.80282 Y9 1.61834 0.00012 0.00000 -0.00013 -0.00013 1.61821 Z9 -1.14434 -0.00008 0.00000 0.00009 0.00009 -1.14425 X10 2.81741 -0.00012 0.00000 -0.00206 -0.00206 2.81535 Y10 1.62663 -0.00007 0.00000 -0.00119 -0.00119 1.62544 Z10 -3.21036 0.00002 0.00000 0.00018 0.00018 -3.21018 X11 2.81741 -0.00012 0.00000 -0.00206 -0.00206 2.81535 Y11 3.56897 -0.00004 0.00000 -0.00057 -0.00057 3.56840 Z11 -0.46348 0.00006 0.00000 0.00106 0.00106 -0.46242 X12 4.49952 -0.00010 0.00000 -0.00152 -0.00152 4.49800 Y12 0.65546 -0.00008 0.00000 -0.00150 -0.00150 0.65396 Z12 -0.46348 0.00006 0.00000 0.00106 0.00106 -0.46242 X13 -2.80305 -0.00021 0.00000 0.00023 0.00023 -2.80282 Y13 1.61834 0.00012 0.00000 -0.00013 -0.00013 1.61821 Z13 -1.14434 -0.00008 0.00000 0.00009 0.00009 -1.14425 X14 -2.81741 0.00012 0.00000 0.00206 0.00206 -2.81535 Y14 1.62663 -0.00007 0.00000 -0.00119 -0.00119 1.62544 Z14 -3.21036 0.00002 0.00000 0.00018 0.00018 -3.21018 X15 -4.49952 0.00010 0.00000 0.00152 0.00152 -4.49800 Y15 0.65546 -0.00008 0.00000 -0.00150 -0.00150 0.65396 Z15 -0.46348 0.00006 0.00000 0.00106 0.00106 -0.46242 X16 -2.81741 0.00012 0.00000 0.00206 0.00206 -2.81535 Y16 3.56897 -0.00004 0.00000 -0.00057 -0.00057 3.56840 Z16 -0.46348 0.00006 0.00000 0.00106 0.00106 -0.46242 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 0.000252 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.002380 0.001800 NO RMS Displacement 0.001160 0.001200 YES Predicted change in Energy=-1.852625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-027|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| KT3817|15-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||p(ch3)4 freq||1,1|C,0.,-0.0000000042,1.8166734|H,0.,1.027840 5,2.18937906|H,-0.8901359881,-0.5139202571,2.1893790575|H,0.8901359882 ,-0.5139202571,2.1893790575|C,0.,-1.7127761073,-0.6055578028|H,-0.8901 359881,-2.2354731232,-0.2452643625|H,0.,-1.7215528684,-1.6988503434|H, 0.8901359882,-2.2354731232,-0.2452643625|C,1.4833076197,0.8563880534,- 0.6055577986|H,1.4909085194,0.8607764366,-1.6988503392|H,1.4909085194, 1.888616939,-0.2452643558|H,2.3810445076,0.3468561819,-0.2452643583|C, -1.4833076198,0.8563880534,-0.6055577986|H,-1.4909085194,0.8607764366, -1.6988503392|H,-2.3810445076,0.3468561818,-0.2452643583|H,-1.49090851 94,1.888616939,-0.2452643557|P,0.,-0.0000000012,0.||Version=EM64W-G09R evD.01|State=1-A1|HF=-500.8271718|RMSD=7.661e-009|RMSF=9.784e-005|Zero Point=0.1531304|Thermal=0.1614906|Dipole=0.,0.,0.|DipoleDeriv=-0.27551 1,0.,0.,0.,-0.275511,0.,0.,0.,-0.2579806,0.1179068,0.,0.,0.,0.0274644, 0.0099183,0.,-0.0358771,0.0606683,0.050075,-0.0391627,-0.0085895,-0.03 91627,0.0952962,-0.0049592,0.0310705,0.0179386,0.0606683,0.050075,0.03 91627,0.0085895,0.0391627,0.0952962,-0.0049592,-0.0310705,0.0179386,0. 0606683,-0.275511,0.,0.,0.,-0.2599284,0.0055093,0.,0.0055093,-0.273563 2,0.050075,-0.004956,0.0397861,-0.0423478,0.0604368,0.0056139,0.026566 1,-0.0172838,0.0955277,0.1179068,0.,0.,0.,0.065137,-0.0225578,0.,0.023 2376,0.0229956,0.050075,0.004956,-0.0397861,0.0423478,0.0604368,0.0056 139,-0.0265661,-0.0172838,0.0955277,-0.2638241,0.0067475,-0.0047712,0. 0067475,-0.2716154,-0.0027546,-0.0047712,-0.0027546,-0.2735632,0.07832 94,-0.02285,0.0195357,-0.02285,0.1047143,0.0112789,-0.0201244,-0.01161 88,0.0229956,0.0783294,-0.0260351,0.0150313,0.0113568,0.0321823,-0.037 2628,0.0282513,-0.014365,0.0955277,0.0373632,0.0350086,-0.0247549,-0.0 023832,0.0731485,0.0316489,0.0016852,0.0316489,0.0955277,-0.2638241,-0 .0067475,0.0047712,-0.0067475,-0.2716154,-0.0027546,0.0047712,-0.00275 46,-0.2735632,0.0783294,0.02285,-0.0195357,0.02285,0.1047143,0.0112789 ,0.0201244,-0.0116188,0.0229956,0.0373632,-0.0350086,0.0247549,0.00238 32,0.0731485,0.0316489,-0.0016852,0.0316489,0.0955277,0.0783294,0.0260 351,-0.0150313,-0.0113568,0.0321823,-0.0372628,-0.0282513,-0.014365,0. 0955277,1.2545126,0.,0.,0.,1.2545126,0.,0.,0.,1.2545126|Polar=60.53982 28,0.,60.5398228,0.,0.,60.5398228|PG=TD [O(P1),4C3(C1),6SGD(H2)]|NImag =0||0.55911448,0.,0.55911448,0.,0.,0.39671297,-0.04448886,0.,0.,0.0440 1907,0.,-0.29220890,-0.08746096,0.,0.31213665,0.,-0.09418470,-0.075381 71,0.,0.09530999,0.08049751,-0.23027889,-0.10726592,0.07574342,0.00108 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Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 15 15:30:01 2019.