Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1532. 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 02-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\oop17\Desktop\Inorganic Comp May 2019\Day 1\OOP17_NCH3 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(CH4)3+ optimisation 4 ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04859 1.04859 1.04859 H 0.42455 1.68335 1.68335 H 1.68335 0.42455 1.68335 H 1.68335 1.68335 0.42455 C -1.04859 -1.04859 1.04859 H -1.68335 -0.42455 1.68335 H -1.68335 -1.68335 0.42455 H -0.42455 -1.68335 1.68335 C -1.04859 1.04859 -1.04859 H -0.42455 1.68335 -1.68335 H -1.68335 0.42455 -1.68335 H -1.68335 1.68335 -0.42455 C 1.04859 -1.04859 -1.04859 H 1.68335 -1.68335 -0.42455 H 0.42455 -1.68335 -1.68335 H 1.68335 -0.42455 -1.68335 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048590 1.048590 1.048590 2 1 0 0.424552 1.683349 1.683349 3 1 0 1.683349 0.424552 1.683349 4 1 0 1.683349 1.683349 0.424552 5 6 0 -1.048590 -1.048590 1.048590 6 1 0 -1.683349 -0.424552 1.683349 7 1 0 -1.683349 -1.683349 0.424552 8 1 0 -0.424552 -1.683349 1.683349 9 6 0 -1.048590 1.048590 -1.048590 10 1 0 -0.424552 1.683349 -1.683349 11 1 0 -1.683349 0.424552 -1.683349 12 1 0 -1.683349 1.683349 -0.424552 13 6 0 1.048590 -1.048590 -1.048590 14 1 0 1.683349 -1.683349 -0.424552 15 1 0 0.424552 -1.683349 -1.683349 16 1 0 1.683349 -0.424552 -1.683349 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093280 0.000000 3 H 1.093280 1.780208 0.000000 4 H 1.093280 1.780208 1.780208 0.000000 5 C 2.965860 3.168053 3.168053 3.913618 0.000000 6 H 3.168053 2.981022 3.472122 4.166830 1.093280 7 H 3.913618 4.166830 4.166830 4.761230 1.093280 8 H 3.168053 3.472122 2.981022 4.166830 1.093280 9 C 2.965860 3.168053 3.913618 3.168053 2.965860 10 H 3.168053 3.472122 4.166830 2.981022 3.913618 11 H 3.913618 4.166830 4.761230 4.166830 3.168053 12 H 3.168053 2.981022 4.166830 3.472122 3.168053 13 C 2.965860 3.913618 3.168053 3.168053 2.965860 14 H 3.168053 4.166830 2.981022 3.472122 3.168053 15 H 3.913618 4.761230 4.166830 4.166830 3.168053 16 H 3.168053 4.166830 3.472122 2.981022 3.913618 17 P 1.816211 2.418175 2.418175 2.418175 1.816211 6 7 8 9 10 6 H 0.000000 7 H 1.780208 0.000000 8 H 1.780208 1.780208 0.000000 9 C 3.168053 3.168053 3.913618 0.000000 10 H 4.166830 4.166830 4.761230 1.093280 0.000000 11 H 3.472122 2.981022 4.166830 1.093280 1.780208 12 H 2.981022 3.472122 4.166830 1.093280 1.780208 13 C 3.913618 3.168053 3.168053 2.965860 3.168053 14 H 4.166830 3.472122 2.981022 3.913618 4.166830 15 H 4.166830 2.981022 3.472122 3.168053 3.472122 16 H 4.761230 4.166830 4.166830 3.168053 2.981022 17 P 2.418175 2.418175 2.418175 1.816211 2.418175 11 12 13 14 15 11 H 0.000000 12 H 1.780208 0.000000 13 C 3.168053 3.913618 0.000000 14 H 4.166830 4.761230 1.093280 0.000000 15 H 2.981022 4.166830 1.093280 1.780208 0.000000 16 H 3.472122 4.166830 1.093280 1.780208 1.780208 17 P 2.418175 2.418175 1.816211 2.418175 2.418175 16 17 16 H 0.000000 17 P 2.418175 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048590 1.048590 1.048590 2 1 0 0.424552 1.683349 1.683349 3 1 0 1.683349 0.424552 1.683349 4 1 0 1.683349 1.683349 0.424552 5 6 0 -1.048590 -1.048590 1.048590 6 1 0 -1.683349 -0.424552 1.683349 7 1 0 -1.683349 -1.683349 0.424552 8 1 0 -0.424552 -1.683349 1.683349 9 6 0 -1.048590 1.048590 -1.048590 10 1 0 -0.424552 1.683349 -1.683349 11 1 0 -1.683349 0.424552 -1.683349 12 1 0 -1.683349 1.683349 -0.424552 13 6 0 1.048590 -1.048590 -1.048590 14 1 0 1.683349 -1.683349 -0.424552 15 1 0 0.424552 -1.683349 -1.683349 16 1 0 1.683349 -0.424552 -1.683349 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095645 3.3095645 3.3095645 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 262.6995300458 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) = -500.827172052 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10549526D+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= 3.21D+00 5.38D-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= 4.73D-04 4.53D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.93D-06 4.84D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.00D-08 2.57D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.01D-11 1.81D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.39D-13 8.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34279 -10.37611 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80822 -4.96976 -4.96976 -4.96976 -0.99282 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73302 -0.63379 Alpha occ. eigenvalues -- -0.63379 -0.63379 -0.60228 -0.60228 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53931 -0.53931 -0.53931 Alpha virt. eigenvalues -- -0.11006 -0.11006 -0.11006 -0.10155 -0.05086 Alpha virt. eigenvalues -- -0.04131 -0.04131 -0.03826 -0.03826 -0.03826 Alpha virt. eigenvalues -- 0.00639 0.00639 0.00639 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19724 0.19724 0.19724 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29668 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46737 0.46737 0.46737 0.47405 0.56968 Alpha virt. eigenvalues -- 0.56968 0.57697 0.57697 0.57697 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71106 0.71630 0.71630 0.71630 0.74111 Alpha virt. eigenvalues -- 0.74111 0.81622 0.81622 0.81622 1.09578 Alpha virt. eigenvalues -- 1.09578 1.09578 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23827 1.30728 1.30728 1.50580 1.50580 Alpha virt. eigenvalues -- 1.50580 1.75122 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87439 1.87439 1.88010 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93276 1.93276 1.93276 1.96551 Alpha virt. eigenvalues -- 1.96551 1.96551 2.14682 2.14682 2.14682 Alpha virt. eigenvalues -- 2.19114 2.19114 2.19114 2.19413 2.19413 Alpha virt. eigenvalues -- 2.41972 2.47515 2.47515 2.47515 2.61138 Alpha virt. eigenvalues -- 2.61138 2.65369 2.65369 2.65369 2.67392 Alpha virt. eigenvalues -- 2.67392 2.67392 2.95834 3.00659 3.00659 Alpha virt. eigenvalues -- 3.00659 3.22462 3.22462 3.22462 3.24339 Alpha virt. eigenvalues -- 3.24339 3.25160 3.25160 3.25160 3.34991 Alpha virt. eigenvalues -- 4.26249 4.27348 4.27348 4.27348 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34279 -10.37611 -10.37611 -10.37611 -10.37611 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 5 2PZ -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 6 3S 0.00069 -0.00777 -0.00777 -0.00777 -0.00964 7 3PX 0.00004 0.00047 0.00027 0.00027 0.00135 8 3PY 0.00004 0.00027 0.00027 0.00047 0.00135 9 3PZ 0.00004 0.00027 0.00047 0.00027 0.00135 10 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 13 4XY -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 14 4XZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 15 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 17 2S -0.00033 0.00157 0.00082 0.00082 0.00047 18 3PX -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 19 3PY 0.00003 0.00001 0.00009 0.00006 0.00008 20 3PZ 0.00003 0.00001 0.00006 0.00009 0.00008 21 3 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 22 2S -0.00033 0.00082 0.00082 0.00157 0.00047 23 3PX 0.00003 0.00006 0.00009 0.00001 0.00008 24 3PY -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 25 3PZ 0.00003 0.00009 0.00006 0.00001 0.00008 26 4 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 27 2S -0.00033 0.00082 0.00157 0.00082 0.00047 28 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 29 3PY 0.00003 0.00009 0.00001 0.00006 0.00008 30 3PZ -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 31 5 C 1S 0.00000 -0.49646 0.49646 -0.49646 0.49650 32 2S 0.00007 -0.02504 0.02504 -0.02504 0.02531 33 2PX 0.00005 -0.00016 0.00011 -0.00011 0.00011 34 2PY 0.00005 -0.00011 0.00011 -0.00016 0.00011 35 2PZ -0.00005 0.00011 -0.00016 0.00011 -0.00011 36 3S 0.00069 0.00777 -0.00777 0.00777 -0.00964 37 3PX -0.00004 0.00047 -0.00027 0.00027 -0.00135 38 3PY -0.00004 0.00027 -0.00027 0.00047 -0.00135 39 3PZ 0.00004 -0.00027 0.00047 -0.00027 0.00135 40 4XX -0.00004 0.00447 -0.00453 0.00453 -0.00452 41 4YY -0.00004 0.00453 -0.00453 0.00447 -0.00452 42 4ZZ -0.00004 0.00453 -0.00447 0.00453 -0.00452 43 4XY -0.00008 0.00005 -0.00008 0.00005 -0.00012 44 4XZ 0.00008 -0.00005 0.00005 -0.00008 0.00012 45 4YZ 0.00008 -0.00008 0.00005 -0.00005 0.00012 46 6 H 1S -0.00007 0.00005 -0.00005 0.00009 0.00000 47 2S -0.00033 -0.00082 0.00082 -0.00157 0.00047 48 3PX -0.00003 0.00006 -0.00009 0.00001 -0.00008 49 3PY 0.00001 -0.00007 0.00007 -0.00010 0.00009 50 3PZ 0.00003 -0.00009 0.00006 -0.00001 0.00008 51 7 H 1S -0.00007 0.00005 -0.00009 0.00005 0.00000 52 2S -0.00033 -0.00082 0.00157 -0.00082 0.00047 53 3PX -0.00003 0.00006 -0.00001 0.00009 -0.00008 54 3PY -0.00003 0.00009 -0.00001 0.00006 -0.00008 55 3PZ -0.00001 0.00007 -0.00010 0.00007 -0.00009 56 8 H 1S -0.00007 0.00009 -0.00005 0.00005 0.00000 57 2S -0.00033 -0.00157 0.00082 -0.00082 0.00047 58 3PX 0.00001 -0.00010 0.00007 -0.00007 0.00009 59 3PY -0.00003 0.00001 -0.00009 0.00006 -0.00008 60 3PZ 0.00003 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0.34136 39 3PZ 0.34136 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 0.51538 47 2S 0.27857 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51538 52 2S 0.27857 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51538 57 2S 0.27857 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68071 63 2PX 0.71158 64 2PY 0.71158 65 2PZ 0.71158 66 3S 0.69073 67 3PX 0.34136 68 3PY 0.34136 69 3PZ 0.34136 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 0.51538 77 2S 0.27857 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51538 82 2S 0.27857 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51538 87 2S 0.27857 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68071 93 2PX 0.71158 94 2PY 0.71158 95 2PZ 0.71158 96 3S 0.69073 97 3PX 0.34136 98 3PY 0.34136 99 3PZ 0.34136 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 0.51538 107 2S 0.27857 108 3PX 0.00442 109 3PY 0.00442 110 3PZ 0.00399 111 15 H 1S 0.51538 112 2S 0.27857 113 3PX 0.00399 114 3PY 0.00442 115 3PZ 0.00442 116 16 H 1S 0.51538 117 2S 0.27857 118 3PX 0.00442 119 3PY 0.00399 120 3PZ 0.00442 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21034 127 3PX 0.79632 128 3PY 0.79632 129 3PZ 0.79632 130 4S 0.14989 131 4PX 0.13225 132 4PY 0.13225 133 4PZ 0.13225 134 5XX 0.00067 135 5YY 0.00067 136 5ZZ 0.00067 137 5XY 0.05766 138 5XZ 0.05766 139 5YZ 0.05766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135543 0.377513 0.377513 0.377513 -0.032283 -0.001798 2 H 0.377513 0.484063 -0.016358 -0.016358 -0.001798 0.000786 3 H 0.377513 -0.016358 0.484063 -0.016358 -0.001798 -0.000138 4 H 0.377513 -0.016358 -0.016358 0.484063 0.001670 0.000006 5 C -0.032283 -0.001798 -0.001798 0.001670 5.135543 0.377513 6 H -0.001798 0.000786 -0.000138 0.000006 0.377513 0.484063 7 H 0.001670 0.000006 0.000006 -0.000029 0.377513 -0.016358 8 H -0.001798 -0.000138 0.000786 0.000006 0.377513 -0.016358 9 C -0.032283 -0.001798 0.001670 -0.001798 -0.032283 -0.001798 10 H -0.001798 -0.000138 0.000006 0.000786 0.001670 0.000006 11 H 0.001670 0.000006 -0.000029 0.000006 -0.001798 -0.000138 12 H -0.001798 0.000786 0.000006 -0.000138 -0.001798 0.000786 13 C -0.032283 0.001670 -0.001798 -0.001798 -0.032283 0.001670 14 H -0.001798 0.000006 0.000786 -0.000138 -0.001798 0.000006 15 H 0.001670 -0.000029 0.000006 0.000006 -0.001798 0.000006 16 H -0.001798 0.000006 -0.000138 0.000786 0.001670 -0.000029 17 P 0.345305 -0.021456 -0.021456 -0.021456 0.345305 -0.021456 7 8 9 10 11 12 1 C 0.001670 -0.001798 -0.032283 -0.001798 0.001670 -0.001798 2 H 0.000006 -0.000138 -0.001798 -0.000138 0.000006 0.000786 3 H 0.000006 0.000786 0.001670 0.000006 -0.000029 0.000006 4 H -0.000029 0.000006 -0.001798 0.000786 0.000006 -0.000138 5 C 0.377513 0.377513 -0.032283 0.001670 -0.001798 -0.001798 6 H -0.016358 -0.016358 -0.001798 0.000006 -0.000138 0.000786 7 H 0.484063 -0.016358 -0.001798 0.000006 0.000786 -0.000138 8 H -0.016358 0.484063 0.001670 -0.000029 0.000006 0.000006 9 C -0.001798 0.001670 5.135543 0.377513 0.377513 0.377513 10 H 0.000006 -0.000029 0.377513 0.484063 -0.016358 -0.016358 11 H 0.000786 0.000006 0.377513 -0.016358 0.484063 -0.016358 12 H -0.000138 0.000006 0.377513 -0.016358 -0.016358 0.484063 13 C -0.001798 -0.001798 -0.032283 -0.001798 -0.001798 0.001670 14 H -0.000138 0.000786 0.001670 0.000006 0.000006 -0.000029 15 H 0.000786 -0.000138 -0.001798 -0.000138 0.000786 0.000006 16 H 0.000006 0.000006 -0.001798 0.000786 -0.000138 0.000006 17 P -0.021456 -0.021456 0.345305 -0.021456 -0.021456 -0.021456 13 14 15 16 17 1 C -0.032283 -0.001798 0.001670 -0.001798 0.345305 2 H 0.001670 0.000006 -0.000029 0.000006 -0.021456 3 H -0.001798 0.000786 0.000006 -0.000138 -0.021456 4 H -0.001798 -0.000138 0.000006 0.000786 -0.021456 5 C -0.032283 -0.001798 -0.001798 0.001670 0.345305 6 H 0.001670 0.000006 0.000006 -0.000029 -0.021456 7 H -0.001798 -0.000138 0.000786 0.000006 -0.021456 8 H -0.001798 0.000786 -0.000138 0.000006 -0.021456 9 C -0.032283 0.001670 -0.001798 -0.001798 0.345305 10 H -0.001798 0.000006 -0.000138 0.000786 -0.021456 11 H -0.001798 0.000006 0.000786 -0.000138 -0.021456 12 H 0.001670 -0.000029 0.000006 0.000006 -0.021456 13 C 5.135543 0.377513 0.377513 0.377513 0.345305 14 H 0.377513 0.484063 -0.016358 -0.016358 -0.021456 15 H 0.377513 -0.016358 0.484063 -0.016358 -0.021456 16 H 0.377513 -0.016358 -0.016358 0.484063 -0.021456 17 P 0.345305 -0.021456 -0.021456 -0.021456 13.151971 Mulliken charges: 1 1 C -0.510762 2 H 0.193231 3 H 0.193231 4 H 0.193231 5 C -0.510762 6 H 0.193231 7 H 0.193231 8 H 0.193231 9 C -0.510762 10 H 0.193231 11 H 0.193231 12 H 0.193231 13 C -0.510762 14 H 0.193231 15 H 0.193231 16 H 0.193231 17 P 0.724279 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068930 5 C 0.068930 9 C 0.068930 13 C 0.068930 17 P 0.724279 APT charges: 1 1 C -0.270013 2 H 0.068732 3 H 0.068732 4 H 0.068732 5 C -0.270013 6 H 0.068732 7 H 0.068732 8 H 0.068732 9 C -0.270013 10 H 0.068732 11 H 0.068732 12 H 0.068732 13 C -0.270013 14 H 0.068732 15 H 0.068732 16 H 0.068732 17 P 1.255274 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063819 5 C -0.063819 9 C -0.063819 13 C -0.063819 17 P 1.255274 Electronic spatial extent (au): = 603.0258 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= -31.2634 YY= -31.2634 ZZ= -31.2634 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.9847 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8132 YYYY= -246.8132 ZZZZ= -246.8132 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3855 XXZZ= -74.3855 YYZZ= -74.3855 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626995300458D+02 E-N=-1.693616977255D+03 KE= 4.978552084336D+02 Symmetry A KE= 2.853337975296D+02 Symmetry B1 KE= 7.084047030134D+01 Symmetry B2 KE= 7.084047030134D+01 Symmetry B3 KE= 7.084047030134D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342790 106.043704 2 (T2)--O -10.376112 15.881637 3 (T2)--O -10.376112 15.881637 4 (T2)--O -10.376112 15.881637 5 (A1)--O -10.376107 15.882444 6 (A1)--O -6.808220 15.682435 7 (T2)--O -4.969763 14.704852 8 (T2)--O -4.969763 14.704852 9 (T2)--O -4.969763 14.704852 10 (A1)--O -0.992819 1.499479 11 (T2)--O -0.890880 1.374239 12 (T2)--O -0.890880 1.374239 13 (T2)--O -0.890880 1.374239 14 (A1)--O -0.733015 1.627523 15 (T2)--O -0.633789 1.029832 16 (T2)--O -0.633789 1.029832 17 (T2)--O -0.633789 1.029832 18 (E)--O -0.602280 0.965657 19 (E)--O -0.602280 0.965657 20 (T1)--O -0.578764 1.048183 21 (T1)--O -0.578764 1.048183 22 (T1)--O -0.578764 1.048183 23 (T2)--O -0.539305 1.381491 24 (T2)--O -0.539305 1.381491 25 (T2)--O -0.539305 1.381491 26 (T2)--V -0.110055 1.504016 27 (T2)--V -0.110055 1.504016 28 (T2)--V -0.110055 1.504016 29 (A1)--V -0.101553 0.893018 30 (A1)--V -0.050859 2.726689 31 (E)--V -0.041313 0.829368 32 (E)--V -0.041313 0.829368 33 (T2)--V -0.038260 0.862882 34 (T2)--V -0.038260 0.862882 35 (T2)--V -0.038260 0.862882 36 (T2)--V 0.006387 1.143485 37 (T2)--V 0.006387 1.143485 38 (T2)--V 0.006387 1.143485 39 (T1)--V 0.025576 1.012248 40 (T1)--V 0.025576 1.012248 41 (T1)--V 0.025576 1.012248 42 (T2)--V 0.197244 1.952206 43 (T2)--V 0.197244 1.952206 44 (T2)--V 0.197244 1.952206 45 (E)--V 0.247609 1.735111 46 (E)--V 0.247609 1.735111 47 (A1)--V 0.296678 1.650330 48 (T2)--V 0.435787 1.925271 49 (T2)--V 0.435787 1.925271 50 (T2)--V 0.435787 1.925271 51 (T2)--V 0.467372 1.878383 52 (T2)--V 0.467372 1.878383 53 (T2)--V 0.467372 1.878383 54 (A1)--V 0.474053 1.859852 55 (E)--V 0.569681 1.890857 56 (E)--V 0.569681 1.890857 57 (T1)--V 0.576966 1.779505 58 (T1)--V 0.576966 1.779505 59 (T1)--V 0.576966 1.779505 60 (T2)--V 0.685469 2.264886 61 (T2)--V 0.685469 2.264886 62 (T2)--V 0.685469 2.264886 63 (T1)--V 0.697354 2.477505 64 (T1)--V 0.697354 2.477505 65 (T1)--V 0.697354 2.477505 66 (A1)--V 0.711062 2.552174 67 (T2)--V 0.716305 2.658095 68 (T2)--V 0.716305 2.658095 69 (T2)--V 0.716305 2.658095 70 (E)--V 0.741111 2.422285 71 (E)--V 0.741111 2.422285 72 (T2)--V 0.816218 2.753102 73 (T2)--V 0.816218 2.753102 74 (T2)--V 0.816218 2.753102 75 (T2)--V 1.095785 2.254765 76 (T2)--V 1.095785 2.254765 77 (T2)--V 1.095785 2.254765 78 (T1)--V 1.228252 2.454586 79 (T1)--V 1.228252 2.454586 80 (T1)--V 1.228252 2.454586 81 (A1)--V 1.238270 2.314758 82 (E)--V 1.307285 2.554108 83 (E)--V 1.307285 2.554108 84 (T2)--V 1.505797 2.729446 85 (T2)--V 1.505797 2.729446 86 (T2)--V 1.505797 2.729446 87 (A1)--V 1.751218 3.728238 88 (T1)--V 1.852319 2.841569 89 (T1)--V 1.852319 2.841569 90 (T1)--V 1.852319 2.841569 91 (A2)--V 1.853300 2.835635 92 (E)--V 1.874387 3.113454 93 (E)--V 1.874387 3.113454 94 (T2)--V 1.880098 3.197214 95 (T2)--V 1.880098 3.197214 96 (T2)--V 1.880098 3.197214 97 (T1)--V 1.932757 3.277321 98 (T1)--V 1.932757 3.277321 99 (T1)--V 1.932757 3.277321 100 (T2)--V 1.965507 3.591972 101 (T2)--V 1.965507 3.591972 102 (T2)--V 1.965507 3.591972 103 (T1)--V 2.146819 3.208603 104 (T1)--V 2.146819 3.208603 105 (T1)--V 2.146819 3.208603 106 (T2)--V 2.191139 3.328030 107 (T2)--V 2.191139 3.328030 108 (T2)--V 2.191139 3.328030 109 (E)--V 2.194132 3.379344 110 (E)--V 2.194132 3.379344 111 (A1)--V 2.419722 3.507311 112 (T2)--V 2.475154 3.540569 113 (T2)--V 2.475154 3.540569 114 (T2)--V 2.475154 3.540569 115 (E)--V 2.611377 3.783998 116 (E)--V 2.611377 3.783998 117 (T1)--V 2.653689 3.780634 118 (T1)--V 2.653689 3.780634 119 (T1)--V 2.653689 3.780634 120 (T2)--V 2.673923 3.825472 121 (T2)--V 2.673923 3.825472 122 (T2)--V 2.673923 3.825472 123 (A1)--V 2.958343 5.190877 124 (T2)--V 3.006586 4.925859 125 (T2)--V 3.006586 4.925859 126 (T2)--V 3.006586 4.925859 127 (T2)--V 3.224622 5.073350 128 (T2)--V 3.224622 5.073350 129 (T2)--V 3.224622 5.073350 130 (E)--V 3.243391 5.076244 131 (E)--V 3.243391 5.076244 132 (T1)--V 3.251600 5.055328 133 (T1)--V 3.251600 5.055328 134 (T1)--V 3.251600 5.055328 135 (A1)--V 3.349914 10.517167 136 (A1)--V 4.262493 9.986720 137 (T2)--V 4.273483 10.005277 138 (T2)--V 4.273483 10.005277 139 (T2)--V 4.273483 10.005277 Total kinetic energy from orbitals= 4.978552084336D+02 Exact polarizability: 60.518 0.000 60.518 0.000 0.000 60.518 Approx polarizability: 83.287 0.000 83.287 0.000 0.000 83.287 ******************************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(CH4)3+ optimisation 4 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 -10.25524 2 C 1 S Val( 2S) 1.20595 -0.52900 3 C 1 S Ryd( 3S) 0.00142 1.00834 4 C 1 S Ryd( 4S) 0.00001 4.10828 5 C 1 px Val( 2p) 1.28203 -0.31707 6 C 1 px Ryd( 3p) 0.00146 0.49000 7 C 1 py Val( 2p) 1.28203 -0.31707 8 C 1 py Ryd( 3p) 0.00146 0.49000 9 C 1 pz Val( 2p) 1.28203 -0.31707 10 C 1 pz Ryd( 3p) 0.00146 0.49000 11 C 1 dxy Ryd( 3d) 0.00094 2.23943 12 C 1 dxz Ryd( 3d) 0.00094 2.23943 13 C 1 dyz Ryd( 3d) 0.00094 2.23943 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75466 15 C 1 dz2 Ryd( 3d) 0.00010 1.75466 16 H 2 S Val( 1S) 0.70111 -0.07623 17 H 2 S Ryd( 2S) 0.00056 0.49628 18 H 2 px Ryd( 2p) 0.00014 2.35314 19 H 2 py Ryd( 2p) 0.00017 2.37140 20 H 2 pz Ryd( 2p) 0.00017 2.37140 21 H 3 S Val( 1S) 0.70111 -0.07623 22 H 3 S Ryd( 2S) 0.00056 0.49628 23 H 3 px Ryd( 2p) 0.00017 2.37140 24 H 3 py Ryd( 2p) 0.00014 2.35314 25 H 3 pz Ryd( 2p) 0.00017 2.37140 26 H 4 S Val( 1S) 0.70111 -0.07623 27 H 4 S Ryd( 2S) 0.00056 0.49628 28 H 4 px Ryd( 2p) 0.00017 2.37140 29 H 4 py Ryd( 2p) 0.00017 2.37140 30 H 4 pz Ryd( 2p) 0.00014 2.35314 31 C 5 S Cor( 1S) 1.99942 -10.25524 32 C 5 S Val( 2S) 1.20595 -0.52900 33 C 5 S Ryd( 3S) 0.00142 1.00834 34 C 5 S Ryd( 4S) 0.00001 4.10828 35 C 5 px Val( 2p) 1.28203 -0.31707 36 C 5 px Ryd( 3p) 0.00146 0.49000 37 C 5 py Val( 2p) 1.28203 -0.31707 38 C 5 py Ryd( 3p) 0.00146 0.49000 39 C 5 pz Val( 2p) 1.28203 -0.31707 40 C 5 pz Ryd( 3p) 0.00146 0.49000 41 C 5 dxy Ryd( 3d) 0.00094 2.23943 42 C 5 dxz Ryd( 3d) 0.00094 2.23943 43 C 5 dyz Ryd( 3d) 0.00094 2.23943 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75466 45 C 5 dz2 Ryd( 3d) 0.00010 1.75466 46 H 6 S Val( 1S) 0.70111 -0.07623 47 H 6 S Ryd( 2S) 0.00056 0.49628 48 H 6 px Ryd( 2p) 0.00017 2.37140 49 H 6 py Ryd( 2p) 0.00014 2.35314 50 H 6 pz Ryd( 2p) 0.00017 2.37140 51 H 7 S Val( 1S) 0.70111 -0.07623 52 H 7 S Ryd( 2S) 0.00056 0.49628 53 H 7 px Ryd( 2p) 0.00017 2.37140 54 H 7 py Ryd( 2p) 0.00017 2.37140 55 H 7 pz Ryd( 2p) 0.00014 2.35314 56 H 8 S Val( 1S) 0.70111 -0.07623 57 H 8 S Ryd( 2S) 0.00056 0.49628 58 H 8 px Ryd( 2p) 0.00014 2.35314 59 H 8 py Ryd( 2p) 0.00017 2.37140 60 H 8 pz Ryd( 2p) 0.00017 2.37140 61 C 9 S Cor( 1S) 1.99942 -10.25524 62 C 9 S Val( 2S) 1.20595 -0.52900 63 C 9 S Ryd( 3S) 0.00142 1.00834 64 C 9 S Ryd( 4S) 0.00001 4.10828 65 C 9 px Val( 2p) 1.28203 -0.31707 66 C 9 px Ryd( 3p) 0.00146 0.49000 67 C 9 py Val( 2p) 1.28203 -0.31707 68 C 9 py Ryd( 3p) 0.00146 0.49000 69 C 9 pz Val( 2p) 1.28203 -0.31707 70 C 9 pz Ryd( 3p) 0.00146 0.49000 71 C 9 dxy Ryd( 3d) 0.00094 2.23943 72 C 9 dxz Ryd( 3d) 0.00094 2.23943 73 C 9 dyz Ryd( 3d) 0.00094 2.23943 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75466 75 C 9 dz2 Ryd( 3d) 0.00010 1.75466 76 H 10 S Val( 1S) 0.70111 -0.07623 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00014 2.35314 79 H 10 py Ryd( 2p) 0.00017 2.37140 80 H 10 pz Ryd( 2p) 0.00017 2.37140 81 H 11 S Val( 1S) 0.70111 -0.07623 82 H 11 S Ryd( 2S) 0.00056 0.49628 83 H 11 px Ryd( 2p) 0.00017 2.37140 84 H 11 py Ryd( 2p) 0.00014 2.35314 85 H 11 pz Ryd( 2p) 0.00017 2.37140 86 H 12 S Val( 1S) 0.70111 -0.07623 87 H 12 S Ryd( 2S) 0.00056 0.49628 88 H 12 px Ryd( 2p) 0.00017 2.37140 89 H 12 py Ryd( 2p) 0.00017 2.37140 90 H 12 pz Ryd( 2p) 0.00014 2.35314 91 C 13 S Cor( 1S) 1.99942 -10.25524 92 C 13 S Val( 2S) 1.20595 -0.52900 93 C 13 S Ryd( 3S) 0.00142 1.00834 94 C 13 S Ryd( 4S) 0.00001 4.10828 95 C 13 px Val( 2p) 1.28203 -0.31707 96 C 13 px Ryd( 3p) 0.00146 0.49000 97 C 13 py Val( 2p) 1.28203 -0.31707 98 C 13 py Ryd( 3p) 0.00146 0.49000 99 C 13 pz Val( 2p) 1.28203 -0.31707 100 C 13 pz Ryd( 3p) 0.00146 0.49000 101 C 13 dxy Ryd( 3d) 0.00094 2.23943 102 C 13 dxz Ryd( 3d) 0.00094 2.23943 103 C 13 dyz Ryd( 3d) 0.00094 2.23943 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75466 105 C 13 dz2 Ryd( 3d) 0.00010 1.75466 106 H 14 S Val( 1S) 0.70111 -0.07623 107 H 14 S Ryd( 2S) 0.00056 0.49628 108 H 14 px Ryd( 2p) 0.00017 2.37140 109 H 14 py Ryd( 2p) 0.00017 2.37140 110 H 14 pz Ryd( 2p) 0.00014 2.35314 111 H 15 S Val( 1S) 0.70111 -0.07623 112 H 15 S Ryd( 2S) 0.00056 0.49628 113 H 15 px Ryd( 2p) 0.00014 2.35314 114 H 15 py Ryd( 2p) 0.00017 2.37140 115 H 15 pz Ryd( 2p) 0.00017 2.37140 116 H 16 S Val( 1S) 0.70111 -0.07623 117 H 16 S Ryd( 2S) 0.00056 0.49628 118 H 16 px Ryd( 2p) 0.00017 2.37140 119 H 16 py Ryd( 2p) 0.00014 2.35314 120 H 16 pz Ryd( 2p) 0.00017 2.37140 121 P 17 S Cor( 1S) 2.00000 -76.49141 122 P 17 S Cor( 2S) 1.99865 -7.46657 123 P 17 S Val( 3S) 1.03665 -0.56873 124 P 17 S Ryd( 4S) 0.00204 0.50103 125 P 17 S Ryd( 5S) 0.00000 3.25283 126 P 17 px Cor( 2p) 1.99983 -4.96013 127 P 17 px Val( 3p) 0.75049 -0.24743 128 P 17 px Ryd( 4p) 0.00056 0.22887 129 P 17 py Cor( 2p) 1.99983 -4.96013 130 P 17 py Val( 3p) 0.75049 -0.24743 131 P 17 py Ryd( 4p) 0.00056 0.22887 132 P 17 pz Cor( 2p) 1.99983 -4.96013 133 P 17 pz Val( 3p) 0.75049 -0.24743 134 P 17 pz Ryd( 4p) 0.00056 0.22887 135 P 17 dxy Ryd( 3d) 0.01133 0.87846 136 P 17 dxz Ryd( 3d) 0.01133 0.87846 137 P 17 dyz Ryd( 3d) 0.01133 0.87846 138 P 17 dx2y2 Ryd( 3d) 0.00449 0.65140 139 P 17 dz2 Ryd( 3d) 0.00449 0.65140 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06029 1.99942 5.05205 0.00882 7.06029 H 2 0.29784 0.00000 0.70111 0.00104 0.70216 H 3 0.29784 0.00000 0.70111 0.00104 0.70216 H 4 0.29784 0.00000 0.70111 0.00104 0.70216 C 5 -1.06029 1.99942 5.05205 0.00882 7.06029 H 6 0.29784 0.00000 0.70111 0.00104 0.70216 H 7 0.29784 0.00000 0.70111 0.00104 0.70216 H 8 0.29784 0.00000 0.70111 0.00104 0.70216 C 9 -1.06029 1.99942 5.05205 0.00882 7.06029 H 10 0.29784 0.00000 0.70111 0.00104 0.70216 H 11 0.29784 0.00000 0.70111 0.00104 0.70216 H 12 0.29784 0.00000 0.70111 0.00104 0.70216 C 13 -1.06029 1.99942 5.05205 0.00882 7.06029 H 14 0.29784 0.00000 0.70111 0.00104 0.70216 H 15 0.29784 0.00000 0.70111 0.00104 0.70216 H 16 0.29784 0.00000 0.70111 0.00104 0.70216 P 17 1.66706 9.99813 3.28812 0.04668 13.33294 ======================================================================= * Total * 1.00000 17.99581 31.90968 0.09451 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90968 ( 99.7178% of 32) Natural Minimal Basis 49.90549 ( 99.8110% of 50) Natural Rydberg Basis 0.09451 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72313 0.27687 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 31.72733 ( 99.148% of 32) ================== ============================ Total Lewis 49.72313 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22653 ( 0.453% of 50) Rydberg non-Lewis 0.05034 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27687 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98384) BD ( 1) C 1 - H 2 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4991 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0029 ( 35.21%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 2. (1.98384) BD ( 1) C 1 - H 3 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4991 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 3. (1.98384) BD ( 1) C 1 - H 4 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4991 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 4. (1.98031) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98384) BD ( 1) C 5 - H 6 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4991 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98384) BD ( 1) C 5 - H 7 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4991 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98384) BD ( 1) C 5 - H 8 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4991 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0029 ( 35.21%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98031) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98384) BD ( 1) C 9 - H 10 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4991 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0029 ( 35.21%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 10. (1.98384) BD ( 1) C 9 - H 11 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4991 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 11. (1.98384) BD ( 1) C 9 - H 12 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4991 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 12. (1.98031) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 13. (1.98384) BD ( 1) C 13 - H 14 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4991 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (1.98384) BD ( 1) C 13 - H 15 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4991 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0029 ( 35.21%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 15. (1.98384) BD ( 1) C 13 - H 16 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4991 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 16. (1.98031) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0563 0.0106 0.3465 0.0106 0.3465 0.0106 0.3465 0.0963 0.0963 0.0963 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1782 -0.1752 0.1433 0.0021 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3808 0.0058 0.7818 0.2040 -0.0994 -0.1047 0.0021 -0.1433 29. (0.00016) RY*( 4) C 1 s( 23.38%)p 2.42( 56.65%)d 0.85( 19.97%) 0.0000 0.0306 0.4802 0.0478 0.0164 -0.4342 0.0164 -0.4342 0.0164 -0.4342 0.2580 0.2580 0.2580 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.74%)p 1.18( 6.75%)d15.26( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.92%)d50.97( 98.08%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.93( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1670 -0.0989 -0.0989 37. (0.00007) RY*( 2) H 2 s( 4.57%)p20.89( 95.43%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.1670 -0.0989 41. (0.00007) RY*( 2) H 3 s( 4.57%)p20.89( 95.43%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.0989 -0.1670 45. (0.00007) RY*( 2) H 4 s( 4.57%)p20.89( 95.43%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0563 -0.0106 -0.3465 -0.0106 -0.3465 0.0106 0.3465 0.0963 -0.0963 -0.0963 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1782 -0.1752 -0.1433 -0.0021 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3808 0.0058 0.7818 0.2040 0.0994 0.1047 0.0021 -0.1433 51. (0.00016) RY*( 4) C 5 s( 23.38%)p 2.42( 56.65%)d 0.85( 19.97%) 0.0000 0.0306 0.4802 0.0478 -0.0164 0.4342 -0.0164 0.4342 0.0164 -0.4342 0.2580 -0.2580 -0.2580 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.74%)p 1.18( 6.75%)d15.26( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.92%)d50.97( 98.08%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.93( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.1670 -0.0989 59. (0.00007) RY*( 2) H 6 s( 4.57%)p20.89( 95.43%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.0989 -0.1670 63. (0.00007) RY*( 2) H 7 s( 4.57%)p20.89( 95.43%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1670 0.0989 -0.0989 67. (0.00007) RY*( 2) H 8 s( 4.57%)p20.89( 95.43%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0563 -0.0106 -0.3465 0.0106 0.3465 -0.0106 -0.3465 -0.0963 0.0963 -0.0963 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1782 0.1752 0.1433 0.0021 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3808 0.0058 0.7818 0.2040 0.0994 -0.1047 -0.0021 0.1433 73. (0.00016) RY*( 4) C 9 s( 23.38%)p 2.42( 56.65%)d 0.85( 19.97%) 0.0000 0.0306 0.4802 0.0478 -0.0164 0.4342 0.0164 -0.4342 -0.0164 0.4342 -0.2580 0.2580 -0.2580 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.74%)p 1.18( 6.75%)d15.26( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.92%)d50.97( 98.08%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.93( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1670 -0.0989 0.0989 81. (0.00007) RY*( 2) H 10 s( 4.57%)p20.89( 95.43%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.1670 0.0989 85. (0.00007) RY*( 2) H 11 s( 4.57%)p20.89( 95.43%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.0989 0.1670 89. (0.00007) RY*( 2) H 12 s( 4.57%)p20.89( 95.43%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0563 0.0106 0.3465 -0.0106 -0.3465 -0.0106 -0.3465 -0.0963 -0.0963 0.0963 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1782 0.1752 -0.1433 -0.0021 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3808 0.0058 0.7818 0.2040 -0.0994 0.1047 -0.0021 0.1433 95. (0.00016) RY*( 4) C 13 s( 23.38%)p 2.42( 56.65%)d 0.85( 19.97%) 0.0000 0.0306 0.4802 0.0478 0.0164 -0.4342 -0.0164 0.4342 -0.0164 0.4342 -0.2580 -0.2580 0.2580 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.74%)p 1.18( 6.75%)d15.26( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.92%)d50.97( 98.08%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.93( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.0989 0.1670 103. (0.00007) RY*( 2) H 14 s( 4.57%)p20.89( 95.43%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1670 0.0989 0.0989 107. (0.00007) RY*( 2) H 15 s( 4.57%)p20.89( 95.43%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.1670 0.0989 111. (0.00007) RY*( 2) H 16 s( 4.57%)p20.89( 95.43%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.60%)d37.48( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1215 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.60%)d37.48( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1215 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.60%)d37.48( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00449) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00449) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.1210 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1210 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.1210 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00440) BD*( 1) C 1 - H 2 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4991 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0029 ( 64.79%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 125. (0.00440) BD*( 1) C 1 - H 3 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4991 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 126. (0.00440) BD*( 1) C 1 - H 4 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4991 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 127. (0.04345) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5022 -0.0171 0.0020 0.4988 -0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00440) BD*( 1) C 5 - H 6 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4991 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00440) BD*( 1) C 5 - H 7 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4991 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00440) BD*( 1) C 5 - H 8 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4991 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0029 ( 64.79%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5022 -0.0171 0.0020 -0.4988 0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00440) BD*( 1) C 9 - H 10 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4991 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0029 ( 64.79%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 133. (0.00440) BD*( 1) C 9 - H 11 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4991 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 134. (0.00440) BD*( 1) C 9 - H 12 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4991 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 135. (0.04345) BD*( 1) C 9 - P 17 ( 40.43%) 0.6358* C 9 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5022 -0.0171 0.0020 -0.4988 0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 136. (0.00440) BD*( 1) C 13 - H 14 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4991 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 137. (0.00440) BD*( 1) C 13 - H 15 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4991 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0029 ( 64.79%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 138. (0.00440) BD*( 1) C 13 - H 16 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4991 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5022 -0.0171 0.0020 0.4988 -0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 134.5 54.0 133.4 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 315.5 54.0 316.6 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 124.8 45.0 123.8 45.0 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.5 126.0 46.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.5 126.0 223.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 135.0 56.2 135.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 55.2 315.0 56.2 315.0 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 225.5 126.0 226.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 44.5 126.0 43.4 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /139. BD*( 1) C 13 - 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 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.21 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.21 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.21 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 1.21 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.21 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.21 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /125. BD*( 1) C 1 - H 3 1.21 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.21 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.21 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /124. BD*( 1) C 1 - H 2 1.21 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.21 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.21 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98384 -0.69148 139(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69148 135(v) 3. BD ( 1) C 1 - H 4 1.98384 -0.69148 131(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78624 131(g),135(g),139(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69148 139(v) 6. BD ( 1) C 5 - H 7 1.98384 -0.69148 127(v) 7. BD ( 1) C 5 - H 8 1.98384 -0.69148 135(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78624 127(g),135(g),139(g),126(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98384 -0.69148 131(v) 10. BD ( 1) C 9 - H 11 1.98384 -0.69148 127(v) 11. BD ( 1) C 9 - H 12 1.98384 -0.69148 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78624 127(g),131(g),139(g),125(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69148 135(v) 14. BD ( 1) C 13 - H 15 1.98384 -0.69148 127(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69148 131(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78624 127(g),131(g),135(g),124(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25523 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25523 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25523 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25523 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49140 22. CR ( 2) P 17 1.99865 -7.46632 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96014 24. CR ( 4) P 17 1.99983 -4.96014 25. CR ( 5) P 17 1.99983 -4.96014 26. RY*( 1) C 1 0.00114 0.96582 27. RY*( 2) C 1 0.00094 0.65362 28. RY*( 3) C 1 0.00094 0.65362 29. RY*( 4) C 1 0.00016 0.83826 30. RY*( 5) C 1 0.00001 4.05544 31. RY*( 6) C 1 0.00001 2.03311 32. RY*( 7) C 1 0.00001 2.04860 33. RY*( 8) C 1 0.00001 2.05979 34. RY*( 9) C 1 0.00001 1.74786 35. RY*( 10) C 1 0.00001 1.74782 36. RY*( 1) H 2 0.00059 0.56855 37. RY*( 2) H 2 0.00007 2.06282 38. RY*( 3) H 2 0.00005 2.14042 39. RY*( 4) H 2 0.00000 2.81570 40. RY*( 1) H 3 0.00059 0.56855 41. RY*( 2) H 3 0.00007 2.06282 42. RY*( 3) H 3 0.00005 2.14042 43. RY*( 4) H 3 0.00000 2.81570 44. RY*( 1) H 4 0.00059 0.56855 45. RY*( 2) H 4 0.00007 2.06282 46. RY*( 3) H 4 0.00005 2.14042 47. RY*( 4) H 4 0.00000 2.81570 48. RY*( 1) C 5 0.00114 0.96582 49. RY*( 2) C 5 0.00094 0.65362 50. RY*( 3) C 5 0.00094 0.65362 51. RY*( 4) C 5 0.00016 0.83826 52. RY*( 5) C 5 0.00001 4.05544 53. RY*( 6) C 5 0.00001 2.03311 54. RY*( 7) C 5 0.00001 2.04860 55. RY*( 8) C 5 0.00001 2.05979 56. RY*( 9) C 5 0.00001 1.74786 57. RY*( 10) C 5 0.00001 1.74782 58. RY*( 1) H 6 0.00059 0.56855 59. RY*( 2) H 6 0.00007 2.06282 60. RY*( 3) H 6 0.00005 2.14042 61. RY*( 4) H 6 0.00000 2.81570 62. RY*( 1) H 7 0.00059 0.56855 63. RY*( 2) H 7 0.00007 2.06282 64. RY*( 3) H 7 0.00005 2.14042 65. RY*( 4) H 7 0.00000 2.81570 66. RY*( 1) H 8 0.00059 0.56855 67. RY*( 2) H 8 0.00007 2.06282 68. RY*( 3) H 8 0.00005 2.14042 69. RY*( 4) H 8 0.00000 2.81570 70. RY*( 1) C 9 0.00114 0.96582 71. RY*( 2) C 9 0.00094 0.65362 72. RY*( 3) C 9 0.00094 0.65362 73. RY*( 4) C 9 0.00016 0.83826 74. RY*( 5) C 9 0.00001 4.05544 75. RY*( 6) C 9 0.00001 2.03311 76. RY*( 7) C 9 0.00001 2.04860 77. RY*( 8) C 9 0.00001 2.05979 78. RY*( 9) C 9 0.00001 1.74786 79. RY*( 10) C 9 0.00001 1.74782 80. RY*( 1) H 10 0.00059 0.56855 81. RY*( 2) H 10 0.00007 2.06282 82. RY*( 3) H 10 0.00005 2.14042 83. RY*( 4) H 10 0.00000 2.81570 84. RY*( 1) H 11 0.00059 0.56855 85. RY*( 2) H 11 0.00007 2.06282 86. RY*( 3) H 11 0.00005 2.14042 87. RY*( 4) H 11 0.00000 2.81570 88. RY*( 1) H 12 0.00059 0.56855 89. RY*( 2) H 12 0.00007 2.06282 90. RY*( 3) H 12 0.00005 2.14042 91. RY*( 4) H 12 0.00000 2.81570 92. RY*( 1) C 13 0.00114 0.96582 93. RY*( 2) C 13 0.00094 0.65362 94. RY*( 3) C 13 0.00094 0.65362 95. RY*( 4) C 13 0.00016 0.83826 96. RY*( 5) C 13 0.00001 4.05544 97. RY*( 6) C 13 0.00001 2.03311 98. RY*( 7) C 13 0.00001 2.04860 99. RY*( 8) C 13 0.00001 2.05979 100. RY*( 9) C 13 0.00001 1.74786 101. RY*( 10) C 13 0.00001 1.74782 102. RY*( 1) H 14 0.00059 0.56855 103. RY*( 2) H 14 0.00007 2.06282 104. RY*( 3) H 14 0.00005 2.14042 105. RY*( 4) H 14 0.00000 2.81570 106. RY*( 1) H 15 0.00059 0.56855 107. RY*( 2) H 15 0.00007 2.06282 108. RY*( 3) H 15 0.00005 2.14042 109. RY*( 4) H 15 0.00000 2.81570 110. RY*( 1) H 16 0.00059 0.56855 111. RY*( 2) H 16 0.00007 2.06282 112. RY*( 3) H 16 0.00005 2.14042 113. RY*( 4) H 16 0.00000 2.81570 114. RY*( 1) P 17 0.00546 0.85514 115. RY*( 2) P 17 0.00546 0.85514 116. RY*( 3) P 17 0.00546 0.85514 117. RY*( 4) P 17 0.00449 0.65140 118. RY*( 5) P 17 0.00449 0.65140 119. RY*( 6) P 17 0.00204 0.50077 120. RY*( 7) P 17 0.00048 0.22985 121. RY*( 8) P 17 0.00048 0.22985 122. RY*( 9) P 17 0.00048 0.22985 123. RY*( 10) P 17 0.00000 3.25283 124. BD*( 1) C 1 - H 2 0.00440 0.27762 125. BD*( 1) C 1 - H 3 0.00440 0.27762 126. BD*( 1) C 1 - H 4 0.00440 0.27762 127. BD*( 1) C 1 - P 17 0.04345 0.03240 128. BD*( 1) C 5 - H 6 0.00440 0.27762 129. BD*( 1) C 5 - H 7 0.00440 0.27762 130. BD*( 1) C 5 - H 8 0.00440 0.27762 131. BD*( 1) C 5 - P 17 0.04345 0.03240 132. BD*( 1) C 9 - H 10 0.00440 0.27762 133. BD*( 1) C 9 - H 11 0.00440 0.27762 134. BD*( 1) C 9 - H 12 0.00440 0.27762 135. BD*( 1) C 9 - P 17 0.04345 0.03240 136. BD*( 1) C 13 - H 14 0.00440 0.27762 137. BD*( 1) C 13 - H 15 0.00440 0.27762 138. BD*( 1) C 13 - H 16 0.00440 0.27762 139. BD*( 1) C 13 - P 17 0.04345 0.03240 ------------------------------- Total Lewis 49.72313 ( 99.4463%) Valence non-Lewis 0.22653 ( 0.4531%) Rydberg non-Lewis 0.05034 ( 0.1007%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0016 0.0014 0.0016 50.2331 50.2331 50.2331 Low frequencies --- 185.7653 210.7918 210.7918 Diagonal vibrational polarizability: 3.5454983 3.5454983 3.5454983 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 -- 185.7653 210.7356 210.7356 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0205 0.0268 0.0268 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 -0.01 2 1 0.00 -0.20 0.20 0.00 -0.30 0.30 0.04 0.03 -0.03 3 1 0.20 0.00 -0.20 0.29 -0.02 -0.28 -0.01 -0.02 0.01 4 1 -0.20 0.20 0.00 -0.28 0.28 0.02 0.05 -0.04 -0.02 5 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.01 0.01 6 1 -0.20 0.00 -0.20 -0.04 0.02 -0.04 -0.28 0.02 -0.28 7 1 0.20 -0.20 0.00 0.00 -0.01 -0.02 0.28 -0.28 0.02 8 1 0.00 0.20 0.20 -0.04 0.03 0.02 0.00 0.30 0.30 9 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.01 0.01 10 1 0.00 -0.20 -0.20 0.04 0.03 0.03 0.00 0.30 0.30 11 1 -0.20 0.00 0.20 0.05 0.02 -0.05 0.28 0.02 -0.28 12 1 0.20 0.20 0.00 -0.01 -0.01 -0.02 -0.28 -0.28 0.02 13 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.01 14 1 -0.20 -0.20 0.00 0.28 0.27 0.02 -0.05 -0.04 -0.02 15 1 0.00 0.20 -0.20 0.00 -0.30 0.30 -0.04 0.03 -0.03 16 1 0.20 0.00 0.20 -0.28 -0.02 -0.28 0.01 -0.02 0.01 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 -- 210.7356 226.7202 226.7202 Red. masses -- 1.0255 2.3523 2.3523 Frc consts -- 0.0268 0.0712 0.0712 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.14 -0.07 -0.07 0.00 -0.12 0.12 2 1 0.00 0.18 -0.18 0.29 0.00 0.00 0.00 -0.17 0.17 3 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 -0.09 -0.25 0.09 4 1 0.21 -0.21 0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 5 6 0.00 -0.01 -0.01 -0.14 0.07 -0.07 0.00 0.12 0.12 6 1 -0.21 -0.03 -0.21 -0.15 0.15 -0.15 0.09 0.25 0.09 7 1 0.21 -0.21 -0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 8 1 0.00 0.19 0.19 -0.29 0.00 0.00 0.00 0.17 0.17 9 6 0.00 0.01 0.01 -0.14 -0.07 0.07 0.00 -0.12 -0.12 10 1 0.00 -0.18 -0.18 -0.29 0.00 0.00 0.00 -0.17 -0.17 11 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 0.09 -0.25 -0.09 12 1 0.21 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.25 13 6 0.00 0.01 -0.01 0.14 0.07 0.07 0.00 0.12 -0.12 14 1 0.22 0.22 -0.03 0.15 0.15 0.15 0.09 0.09 -0.25 15 1 0.00 -0.19 0.19 0.29 0.00 0.00 0.00 0.17 -0.17 16 1 -0.22 0.03 -0.22 0.15 0.15 0.15 -0.09 0.25 -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 -- 269.8320 269.8320 269.8320 Red. masses -- 2.4720 2.4720 2.4720 Frc consts -- 0.1060 0.1060 0.1060 IR Inten -- 1.8000 1.8000 1.8000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.10 0.14 0.03 0.03 0.00 -0.11 0.11 2 1 0.24 -0.01 -0.01 0.28 0.10 0.10 0.00 -0.18 0.18 3 1 0.06 -0.19 -0.20 0.14 -0.05 -0.05 -0.14 -0.31 0.04 4 1 0.06 -0.20 -0.19 0.15 -0.05 -0.04 0.14 -0.04 0.31 5 6 0.05 -0.09 0.10 0.00 -0.11 -0.10 0.14 0.03 -0.03 6 1 0.06 -0.18 0.20 -0.14 -0.32 -0.04 0.14 -0.04 0.04 7 1 0.06 -0.20 0.20 0.14 -0.05 -0.31 0.14 -0.04 0.04 8 1 0.25 0.00 0.01 0.01 -0.18 -0.18 0.27 0.10 -0.10 9 6 0.05 0.10 -0.10 0.00 -0.10 -0.11 -0.14 0.03 -0.03 10 1 0.25 0.01 0.00 0.01 -0.18 -0.18 -0.27 0.10 -0.10 11 1 0.06 0.20 -0.20 0.14 -0.31 -0.05 -0.14 -0.04 0.04 12 1 0.06 0.20 -0.18 -0.14 -0.04 -0.32 -0.14 -0.04 0.04 13 6 0.06 0.10 0.10 -0.14 0.04 0.04 0.00 -0.11 0.11 14 1 0.06 0.20 0.20 -0.14 -0.03 -0.03 -0.14 -0.04 0.31 15 1 0.26 0.00 0.00 -0.27 0.10 0.10 0.00 -0.18 0.18 16 1 0.06 0.19 0.20 -0.14 -0.04 -0.03 0.14 -0.31 0.04 17 15 -0.13 0.00 0.00 0.00 0.09 0.09 0.00 0.09 -0.09 10 11 12 A1 T2 T2 Frequencies -- 614.5452 760.5624 760.5624 Red. masses -- 3.8942 3.6075 3.6075 Frc consts -- 0.8665 1.2295 1.2295 IR Inten -- 0.0000 4.3704 4.3704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.01 0.05 0.05 0.19 0.19 0.18 2 1 -0.14 -0.14 -0.14 0.24 0.17 0.17 0.15 0.16 0.17 3 1 -0.14 -0.14 -0.14 0.01 -0.08 -0.10 0.17 0.18 0.20 4 1 -0.14 -0.14 -0.14 0.01 -0.10 -0.08 0.20 0.22 0.22 5 6 0.15 0.15 -0.15 0.07 0.13 -0.10 0.02 0.01 -0.08 6 1 0.14 0.14 -0.14 0.02 -0.06 0.04 0.17 0.15 -0.06 7 1 0.14 0.14 -0.14 0.16 0.04 -0.10 -0.11 -0.10 0.18 8 1 0.14 0.14 -0.14 0.25 0.17 -0.23 0.12 0.16 -0.04 9 6 0.15 -0.15 0.15 0.07 -0.10 0.13 0.05 -0.10 0.04 10 1 0.14 -0.14 0.14 0.25 -0.23 0.17 0.13 -0.05 0.17 11 1 0.14 -0.14 0.14 0.16 -0.10 0.04 -0.08 0.14 -0.06 12 1 0.14 -0.14 0.14 0.02 0.04 -0.07 0.20 -0.10 0.19 13 6 -0.15 0.15 0.15 0.15 -0.18 -0.18 -0.12 0.07 0.07 14 1 -0.14 0.14 0.14 0.16 -0.11 -0.11 -0.12 0.21 0.20 15 1 -0.14 0.14 0.14 0.27 -0.24 -0.24 0.10 -0.05 -0.03 16 1 -0.14 0.14 0.14 0.16 -0.11 -0.11 -0.09 0.16 0.20 17 15 0.00 0.00 0.00 -0.16 0.06 0.06 -0.08 -0.10 -0.12 13 14 15 T2 T1 T1 Frequencies -- 760.5624 830.4575 830.4575 Red. masses -- 3.6075 1.1719 1.1719 Frc consts -- 1.2295 0.4762 0.4762 IR Inten -- 4.3704 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.05 -0.04 0.00 0.04 -0.04 0.04 0.00 2 1 0.01 0.08 -0.05 0.24 0.21 0.11 0.24 0.11 0.21 3 1 0.18 0.20 0.11 0.11 0.00 -0.11 -0.11 -0.24 -0.21 4 1 -0.14 -0.07 -0.17 -0.11 -0.21 -0.24 0.11 -0.11 0.00 5 6 0.18 0.14 -0.15 -0.04 0.00 -0.04 0.04 -0.04 0.00 6 1 0.18 0.23 -0.24 0.11 0.00 0.11 0.11 0.24 -0.21 7 1 0.15 0.22 -0.20 -0.11 -0.21 0.24 -0.11 0.11 0.00 8 1 0.04 0.09 -0.07 0.24 0.21 -0.11 -0.24 -0.11 0.21 9 6 -0.17 0.13 -0.14 0.04 0.00 -0.04 -0.04 -0.04 0.00 10 1 -0.02 0.07 -0.06 -0.24 0.21 -0.11 0.24 -0.11 0.21 11 1 -0.17 0.23 -0.24 -0.11 0.00 0.11 -0.11 0.24 -0.21 12 1 -0.15 0.22 -0.20 0.11 -0.21 0.24 0.11 0.11 0.00 13 6 -0.01 -0.03 0.04 0.04 0.00 0.04 0.04 0.04 0.00 14 1 0.15 -0.07 -0.17 0.11 -0.21 -0.24 -0.11 -0.11 0.00 15 1 0.01 0.06 -0.07 -0.24 0.21 0.11 -0.24 0.11 0.21 16 1 -0.17 0.20 0.11 -0.11 0.00 -0.11 0.11 -0.24 -0.21 17 15 -0.01 -0.14 0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 830.4575 976.9790 976.9790 Red. masses -- 1.1719 1.2967 1.2967 Frc consts -- 0.4762 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 0.00 0.04 -0.04 0.00 0.06 -0.06 0.07 -0.03 -0.03 2 1 0.00 -0.11 0.11 0.00 -0.10 0.10 -0.26 -0.19 -0.19 3 1 -0.21 -0.24 -0.11 -0.22 -0.23 -0.11 0.01 0.13 0.18 4 1 0.21 0.11 0.24 0.22 0.12 0.23 0.01 0.18 0.13 5 6 0.00 0.04 0.04 0.00 -0.06 -0.06 -0.07 0.03 -0.03 6 1 -0.21 -0.24 0.11 0.22 0.23 -0.11 -0.01 -0.13 0.18 7 1 0.21 0.11 -0.24 -0.22 -0.12 0.23 -0.01 -0.18 0.13 8 1 0.00 -0.11 -0.11 0.00 0.10 0.10 0.26 0.19 -0.19 9 6 0.00 -0.04 -0.04 0.00 0.06 0.06 -0.07 -0.03 0.03 10 1 0.00 0.11 0.11 0.00 -0.10 -0.10 0.26 -0.19 0.19 11 1 -0.21 0.24 -0.11 0.22 -0.23 0.11 -0.01 0.13 -0.18 12 1 0.21 -0.11 0.24 -0.22 0.12 -0.23 -0.01 0.18 -0.13 13 6 0.00 -0.04 0.04 0.00 -0.06 0.06 0.07 0.03 0.03 14 1 0.21 -0.11 -0.24 0.22 -0.12 -0.23 0.01 -0.18 -0.13 15 1 0.00 0.11 -0.11 0.00 0.10 -0.10 -0.26 0.19 0.19 16 1 -0.21 0.24 0.11 -0.22 0.23 0.11 0.01 -0.13 -0.18 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.2367 1013.2367 1013.2367 Red. masses -- 1.5969 1.5969 1.5969 Frc consts -- 0.9660 0.9660 0.9660 IR Inten -- 77.6657 77.6657 77.6657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.07 0.08 -0.03 -0.03 -0.01 0.03 0.03 2 1 0.00 0.14 -0.14 -0.28 -0.20 -0.20 0.14 0.10 0.11 3 1 0.27 0.27 0.12 0.00 0.16 0.23 0.03 -0.02 -0.06 4 1 -0.27 -0.13 -0.27 0.00 0.23 0.16 0.04 -0.05 -0.01 5 6 0.03 -0.04 0.04 0.08 -0.04 0.00 0.02 0.06 0.07 6 1 -0.03 0.05 -0.11 0.08 0.21 -0.23 -0.25 -0.22 0.07 7 1 -0.02 0.12 -0.06 -0.06 0.17 -0.07 0.26 0.17 -0.29 8 1 -0.21 -0.16 0.15 -0.22 -0.13 0.20 -0.05 -0.18 -0.10 9 6 -0.03 -0.04 0.04 0.08 0.00 -0.04 0.02 0.08 0.06 10 1 0.21 -0.16 0.15 -0.22 0.20 -0.13 -0.06 -0.09 -0.18 11 1 0.03 0.05 -0.11 -0.06 -0.07 0.17 0.26 -0.30 0.18 12 1 0.02 0.11 -0.06 0.08 -0.23 0.21 -0.26 0.07 -0.22 13 6 0.00 -0.07 0.07 0.07 0.01 0.01 0.05 0.05 0.04 14 1 0.27 -0.13 -0.27 0.02 -0.17 -0.13 -0.03 -0.16 -0.09 15 1 0.00 0.14 -0.14 -0.17 0.12 0.12 -0.26 0.19 0.20 16 1 -0.27 0.27 0.12 0.02 -0.13 -0.17 -0.02 -0.10 -0.16 17 15 0.00 0.07 -0.07 -0.09 0.02 0.02 -0.02 -0.07 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1364.5359 1364.5359 1364.5359 Red. masses -- 1.2028 1.2028 1.2028 Frc consts -- 1.3195 1.3195 1.3195 IR Inten -- 21.0875 21.0875 21.0875 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.06 -0.06 -0.06 -0.02 -0.01 -0.01 2 1 0.01 -0.01 0.02 0.41 0.18 0.18 0.10 0.05 0.05 3 1 -0.01 0.02 0.01 0.17 0.41 0.18 0.06 0.11 0.03 4 1 0.02 0.00 0.01 0.17 0.18 0.41 0.06 0.03 0.11 5 6 0.05 0.06 -0.06 -0.02 -0.02 0.01 -0.04 -0.03 0.03 6 1 -0.14 -0.35 0.16 0.06 0.10 -0.03 0.10 0.22 -0.08 7 1 -0.14 -0.16 0.35 0.04 0.05 -0.10 0.11 0.08 -0.22 8 1 -0.35 -0.15 0.15 0.10 0.06 -0.03 0.22 0.09 -0.10 9 6 -0.05 0.05 -0.06 -0.01 0.01 -0.01 -0.04 0.04 -0.03 10 1 0.34 -0.14 0.15 0.07 -0.01 0.05 0.24 -0.11 0.10 11 1 0.14 -0.34 0.16 0.02 -0.07 0.03 0.12 -0.24 0.09 12 1 0.14 -0.16 0.34 0.05 -0.02 0.07 0.11 -0.09 0.24 13 6 0.00 0.00 -0.01 0.03 -0.04 -0.04 -0.06 0.05 0.05 14 1 -0.02 0.00 0.02 -0.09 0.12 0.23 0.16 -0.14 -0.35 15 1 -0.02 -0.01 0.03 -0.24 0.10 0.10 0.35 -0.15 -0.15 16 1 0.00 0.02 0.02 -0.09 0.23 0.12 0.16 -0.35 -0.14 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 -- 1386.5090 1456.6224 1456.6224 Red. masses -- 1.1859 1.0483 1.0483 Frc consts -- 1.3432 1.3105 1.3105 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.03 -0.02 -0.01 -0.01 -0.01 0.02 2 1 0.24 0.11 0.11 0.19 0.12 0.02 -0.05 0.15 -0.19 3 1 0.11 0.24 0.11 -0.28 -0.12 0.19 0.13 -0.07 -0.18 4 1 0.11 0.11 0.24 -0.31 0.26 -0.07 0.03 0.06 0.12 5 6 0.04 0.04 -0.04 -0.01 0.02 0.01 -0.03 0.01 -0.02 6 1 -0.11 -0.24 0.11 0.03 0.12 -0.06 0.31 0.07 0.26 7 1 -0.11 -0.11 0.24 0.13 -0.19 0.07 0.29 -0.19 -0.12 8 1 -0.24 -0.11 0.11 -0.05 -0.20 -0.15 -0.19 -0.03 0.12 9 6 0.04 -0.04 0.04 0.01 0.02 0.01 0.03 0.01 -0.02 10 1 -0.24 0.11 -0.11 0.05 -0.20 -0.15 0.19 -0.02 0.12 11 1 -0.11 0.24 -0.11 -0.03 0.12 -0.06 -0.31 0.07 0.26 12 1 -0.11 0.11 -0.24 -0.13 -0.19 0.07 -0.28 -0.19 -0.13 13 6 -0.04 0.04 0.04 -0.03 -0.02 -0.01 0.01 -0.01 0.02 14 1 0.11 -0.11 -0.24 0.31 0.26 -0.07 -0.03 0.06 0.13 15 1 0.24 -0.11 -0.11 -0.19 0.12 0.03 0.05 0.16 -0.20 16 1 0.11 -0.24 -0.11 0.28 -0.12 0.19 -0.13 -0.07 -0.19 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 -- 1456.6224 1463.5873 1463.5873 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3105 1.3154 1.3154 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.00 0.02 -0.02 -0.02 0.01 0.01 2 1 0.00 -0.26 0.26 0.00 -0.25 0.25 -0.17 -0.07 -0.07 3 1 -0.08 0.14 0.18 -0.07 0.15 0.19 0.25 0.08 -0.19 4 1 0.07 -0.18 -0.14 0.07 -0.18 -0.15 0.25 -0.19 0.08 5 6 0.00 0.02 0.02 0.00 -0.02 -0.02 0.02 -0.01 0.01 6 1 -0.08 0.14 -0.18 0.07 -0.15 0.19 -0.25 -0.08 -0.19 7 1 0.07 -0.18 0.14 -0.07 0.18 -0.15 -0.25 0.19 0.08 8 1 0.00 -0.26 -0.26 0.00 0.25 0.25 0.17 0.07 -0.07 9 6 0.00 -0.02 -0.02 0.00 0.02 0.02 0.02 0.01 -0.01 10 1 0.00 0.26 0.25 0.00 -0.25 -0.25 0.17 -0.07 0.07 11 1 -0.07 -0.14 0.18 0.07 0.15 -0.19 -0.25 0.08 0.19 12 1 0.08 0.18 -0.14 -0.07 -0.18 0.15 -0.25 -0.19 -0.08 13 6 0.00 -0.02 0.02 0.00 -0.02 0.02 -0.02 -0.01 -0.01 14 1 0.08 0.18 0.14 0.07 0.18 0.15 0.25 0.19 -0.08 15 1 0.00 0.25 -0.25 0.00 0.25 -0.25 -0.17 0.07 0.07 16 1 -0.07 -0.14 -0.18 -0.07 -0.15 -0.19 0.25 -0.08 0.19 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.8008 1481.8008 1481.8008 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3464 1.3464 1.3464 IR Inten -- 25.4817 25.4817 25.4817 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.02 -0.01 -0.01 -0.02 0.01 0.01 2 1 0.00 0.31 -0.31 0.12 0.05 0.05 -0.17 -0.07 -0.07 3 1 0.08 -0.18 -0.23 -0.21 -0.08 0.14 0.23 0.07 -0.18 4 1 -0.08 0.23 0.18 -0.21 0.14 -0.08 0.23 -0.17 0.07 5 6 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.01 -0.01 6 1 -0.19 -0.07 -0.12 0.06 -0.19 0.21 0.25 0.06 0.21 7 1 -0.19 0.12 0.08 -0.10 0.24 -0.18 0.24 -0.16 -0.09 8 1 0.11 0.04 -0.05 0.02 0.31 0.30 -0.18 -0.05 0.10 9 6 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.01 0.01 10 1 -0.11 0.04 -0.04 0.02 0.30 0.31 -0.18 0.10 -0.05 11 1 0.18 -0.07 -0.12 -0.10 -0.18 0.24 0.24 -0.09 -0.17 12 1 0.18 0.12 0.08 0.06 0.21 -0.19 0.26 0.21 0.06 13 6 0.00 -0.02 0.02 -0.02 0.00 0.00 -0.02 -0.01 -0.01 14 1 0.08 0.23 0.18 0.16 0.11 -0.07 0.26 0.20 -0.08 15 1 0.00 0.31 -0.31 -0.09 0.04 0.04 -0.19 0.08 0.08 16 1 -0.08 -0.18 -0.23 0.16 -0.07 0.11 0.26 -0.08 0.20 17 15 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 34 35 36 T2 T2 T2 Frequencies -- 3064.5521 3064.5521 3064.5521 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7162 5.7162 5.7162 IR Inten -- 4.8664 4.8664 4.8664 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 2 1 0.17 -0.17 -0.17 -0.13 0.12 0.12 -0.20 0.19 0.19 3 1 -0.17 0.17 -0.17 0.13 -0.13 0.13 0.19 -0.20 0.19 4 1 -0.17 -0.17 0.17 0.12 0.12 -0.13 0.20 0.20 -0.20 5 6 0.01 0.01 -0.01 -0.02 -0.02 0.02 0.01 0.01 -0.01 6 1 -0.16 0.17 0.16 0.20 -0.20 -0.20 -0.13 0.13 0.13 7 1 -0.16 -0.16 -0.17 0.19 0.20 0.20 -0.13 -0.13 -0.13 8 1 0.17 -0.17 0.17 -0.20 0.19 -0.19 0.13 -0.13 0.13 9 6 0.01 -0.01 0.01 0.02 -0.02 0.02 -0.01 0.01 -0.01 10 1 0.17 0.17 -0.17 0.20 0.20 -0.20 -0.13 -0.12 0.12 11 1 -0.16 -0.17 -0.16 -0.20 -0.20 -0.20 0.12 0.13 0.12 12 1 -0.16 0.16 0.17 -0.20 0.20 0.20 0.13 -0.13 -0.13 13 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.02 -0.02 14 1 -0.16 0.16 -0.16 -0.13 0.13 -0.13 -0.20 0.20 -0.21 15 1 0.17 0.17 0.17 0.13 0.13 0.13 0.20 0.20 0.20 16 1 -0.16 -0.16 0.16 -0.13 -0.13 0.13 -0.20 -0.20 0.20 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 -- 3066.2732 3158.3887 3158.3887 Red. masses -- 1.0333 1.1059 1.1059 Frc consts -- 5.7241 6.4995 6.4995 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.03 0.03 -0.04 0.02 0.02 2 1 0.17 -0.17 -0.17 0.00 -0.01 0.01 0.23 -0.24 -0.24 3 1 -0.17 0.17 -0.17 -0.21 0.20 -0.20 0.11 -0.12 0.12 4 1 -0.17 -0.17 0.17 0.21 0.20 -0.20 0.11 0.12 -0.12 5 6 -0.01 -0.01 0.01 0.00 0.03 0.03 0.04 -0.02 0.02 6 1 0.17 -0.17 -0.17 0.21 -0.20 -0.20 -0.11 0.12 0.12 7 1 0.17 0.17 0.17 -0.21 -0.20 -0.20 -0.11 -0.12 -0.12 8 1 -0.17 0.17 -0.17 0.00 0.01 0.01 -0.23 0.24 -0.24 9 6 -0.01 0.01 -0.01 0.00 -0.03 -0.03 0.04 0.02 -0.02 10 1 -0.17 -0.17 0.17 0.00 -0.01 -0.01 -0.23 -0.24 0.24 11 1 0.17 0.17 0.17 0.21 0.20 0.20 -0.11 -0.12 -0.12 12 1 0.17 -0.17 -0.17 -0.21 0.20 0.20 -0.11 0.12 0.12 13 6 0.01 -0.01 -0.01 0.00 0.03 -0.03 -0.04 -0.02 -0.02 14 1 -0.17 0.17 -0.17 0.21 -0.20 0.20 0.11 -0.12 0.12 15 1 0.17 0.17 0.17 0.00 0.01 -0.01 0.23 0.24 0.24 16 1 -0.17 -0.17 0.17 -0.21 -0.20 0.20 0.11 0.12 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3158.9251 3158.9251 3158.9251 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4896 6.4896 6.4896 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 0.02 0.01 -0.03 0.00 -0.03 0.03 2 1 -0.26 0.27 0.27 -0.11 0.11 0.11 0.00 -0.01 0.01 3 1 -0.18 0.18 -0.19 0.08 -0.08 0.07 -0.21 0.20 -0.20 4 1 -0.07 -0.08 0.08 -0.19 -0.19 0.18 0.21 0.20 -0.20 5 6 -0.02 0.03 0.01 0.04 -0.01 0.03 0.00 -0.03 -0.03 6 1 0.19 -0.18 -0.19 -0.07 0.08 0.09 -0.21 0.20 0.20 7 1 -0.08 -0.07 -0.08 -0.18 -0.19 -0.18 0.21 0.20 0.20 8 1 0.11 -0.11 0.11 -0.26 0.27 -0.27 0.00 -0.01 0.00 9 6 0.02 0.03 0.01 -0.04 -0.01 0.03 0.00 0.03 0.03 10 1 -0.11 -0.11 0.11 0.26 0.27 -0.27 0.00 0.00 0.01 11 1 -0.19 -0.18 -0.19 0.07 0.08 0.08 -0.21 -0.20 -0.20 12 1 0.08 -0.07 -0.08 0.19 -0.19 -0.19 0.21 -0.20 -0.20 13 6 -0.04 -0.03 -0.01 -0.02 0.01 -0.03 0.00 0.03 -0.03 14 1 0.07 -0.08 0.08 0.19 -0.19 0.19 0.21 -0.20 0.20 15 1 0.26 0.27 0.27 0.11 0.11 0.11 0.00 0.01 -0.01 16 1 0.18 0.18 -0.19 -0.08 -0.08 0.08 -0.21 -0.20 0.20 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3160.5901 3160.5901 3160.5901 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.5017 6.5017 6.5017 IR Inten -- 3.7150 3.7150 3.7150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.02 -0.04 0.03 -0.04 0.02 0.02 2 1 0.14 -0.15 -0.14 -0.10 0.10 0.11 0.22 -0.23 -0.23 3 1 -0.07 0.07 -0.07 -0.26 0.25 -0.26 0.11 -0.11 0.12 4 1 0.21 0.21 -0.20 0.17 0.16 -0.16 0.12 0.13 -0.12 5 6 0.01 0.03 0.04 0.02 -0.03 -0.01 -0.04 0.02 -0.02 6 1 0.17 -0.16 -0.16 -0.21 0.21 0.21 0.11 -0.11 -0.12 7 1 -0.25 -0.25 -0.25 0.07 0.06 0.07 0.12 0.13 0.12 8 1 -0.09 0.10 -0.08 -0.14 0.15 -0.15 0.23 -0.23 0.23 9 6 -0.02 0.03 0.04 -0.02 -0.03 -0.01 -0.04 -0.02 0.02 10 1 0.10 0.11 -0.09 0.13 0.13 -0.14 0.23 0.24 -0.24 11 1 -0.17 -0.16 -0.16 0.20 0.20 0.20 0.13 0.13 0.14 12 1 0.26 -0.25 -0.25 -0.08 0.07 0.07 0.11 -0.12 -0.11 13 6 0.02 -0.01 0.03 -0.01 -0.04 0.03 -0.04 -0.02 -0.02 14 1 -0.20 0.20 -0.20 -0.17 0.16 -0.16 0.11 -0.12 0.12 15 1 -0.13 -0.14 -0.13 0.08 0.08 0.09 0.23 0.24 0.24 16 1 0.08 0.07 -0.07 0.25 0.24 -0.25 0.12 0.12 -0.13 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 -- 545.31079 545.31079 545.31079 X -0.02220 0.00000 0.99975 Y 0.99975 0.00000 0.02220 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15883 0.15883 0.15883 Rotational constants (GHZ): 3.30956 3.30956 3.30956 Zero-point vibrational energy 402064.9 (Joules/Mol) 96.09581 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 267.27 303.20 303.20 303.20 326.20 (Kelvin) 326.20 388.23 388.23 388.23 884.19 1094.28 1094.28 1094.28 1194.84 1194.84 1194.84 1405.65 1405.65 1457.82 1457.82 1457.82 1963.26 1963.26 1963.26 1994.87 2095.75 2095.75 2095.75 2105.77 2105.77 2131.98 2131.98 2131.98 4409.20 4409.20 4409.20 4411.68 4544.21 4544.21 4544.98 4544.98 4544.98 4547.38 4547.38 4547.38 Zero-point correction= 0.153138 (Hartree/Particle) Thermal correction to Energy= 0.161503 Thermal correction to Enthalpy= 0.162447 Thermal correction to Gibbs Free Energy= 0.124230 Sum of electronic and zero-point Energies= -500.674034 Sum of electronic and thermal Energies= -500.665669 Sum of electronic and thermal Enthalpies= -500.664725 Sum of electronic and thermal Free Energies= -500.702942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.344 30.078 80.434 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.648 Vibrational 99.567 24.116 19.347 Vibration 1 0.632 1.859 2.270 Vibration 2 0.643 1.824 2.037 Vibration 3 0.643 1.824 2.037 Vibration 4 0.643 1.824 2.037 Vibration 5 0.650 1.800 1.905 Vibration 6 0.650 1.800 1.905 Vibration 7 0.674 1.729 1.597 Vibration 8 0.674 1.729 1.597 Vibration 9 0.674 1.729 1.597 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.721470D-57 -57.141782 -131.573815 Total V=0 0.198084D+14 13.296850 30.617128 Vib (Bot) 0.175827D-68 -68.754914 -158.314041 Vib (Bot) 1 0.107903D+01 0.033032 0.076058 Vib (Bot) 2 0.942212D+00 -0.025851 -0.059525 Vib (Bot) 3 0.942212D+00 -0.025851 -0.059525 Vib (Bot) 4 0.942212D+00 -0.025851 -0.059525 Vib (Bot) 5 0.869968D+00 -0.060497 -0.139299 Vib (Bot) 6 0.869968D+00 -0.060497 -0.139299 Vib (Bot) 7 0.716290D+00 -0.144911 -0.333670 Vib (Bot) 8 0.716290D+00 -0.144911 -0.333670 Vib (Bot) 9 0.716290D+00 -0.144911 -0.333670 Vib (Bot) 10 0.239335D+00 -0.620995 -1.429893 Vib (V=0) 0.482744D+02 1.683717 3.876901 Vib (V=0) 1 0.168924D+01 0.227692 0.524280 Vib (V=0) 2 0.156666D+01 0.194975 0.448946 Vib (V=0) 3 0.156666D+01 0.194975 0.448946 Vib (V=0) 4 0.156666D+01 0.194975 0.448946 Vib (V=0) 5 0.150342D+01 0.177079 0.407740 Vib (V=0) 6 0.150342D+01 0.177079 0.407740 Vib (V=0) 7 0.137354D+01 0.137841 0.317391 Vib (V=0) 8 0.137354D+01 0.137841 0.317391 Vib (V=0) 9 0.137354D+01 0.137841 0.317391 Vib (V=0) 10 0.105433D+01 0.022976 0.052905 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120124D+05 4.079631 9.393698 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210511 0.000210511 0.000210511 2 1 -0.000107582 -0.000042294 -0.000042294 3 1 -0.000042294 -0.000107582 -0.000042294 4 1 -0.000042294 -0.000042294 -0.000107582 5 6 -0.000210511 -0.000210511 0.000210511 6 1 0.000042294 0.000107582 -0.000042294 7 1 0.000042294 0.000042294 -0.000107582 8 1 0.000107582 0.000042294 -0.000042294 9 6 -0.000210511 0.000210511 -0.000210511 10 1 0.000107582 -0.000042294 0.000042294 11 1 0.000042294 -0.000107582 0.000042294 12 1 0.000042294 -0.000042294 0.000107582 13 6 0.000210511 -0.000210511 -0.000210511 14 1 -0.000042294 0.000042294 0.000107582 15 1 -0.000107582 0.000042294 0.000042294 16 1 -0.000042294 0.000107582 0.000042294 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210511 RMS 0.000118288 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 --- 0.00132 0.00176 0.00176 0.00176 0.00439 Eigenvalues --- 0.00439 0.00716 0.00716 0.00716 0.03906 Eigenvalues --- 0.03932 0.03932 0.03932 0.05294 0.05294 Eigenvalues --- 0.05294 0.06243 0.06243 0.09904 0.09904 Eigenvalues --- 0.09904 0.10187 0.10187 0.10187 0.11139 Eigenvalues --- 0.11139 0.16042 0.16042 0.16042 0.20350 Eigenvalues --- 0.35929 0.35929 0.35929 0.56729 0.65142 Eigenvalues --- 0.65142 0.65142 0.72805 0.72805 0.72805 Eigenvalues --- 0.83674 0.83674 0.83674 0.86594 0.86594 Angle between quadratic step and forces= 47.04 degrees. ClnCor: largest displacement from symmetrization is 5.49D-11 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.98155 0.00021 0.00000 0.00034 0.00034 1.98189 Y1 1.98155 0.00021 0.00000 0.00034 0.00034 1.98189 Z1 1.98155 0.00021 0.00000 0.00034 0.00034 1.98189 X2 0.80229 -0.00011 0.00000 -0.00135 -0.00135 0.80094 Y2 3.18107 -0.00004 0.00000 -0.00050 -0.00050 3.18056 Z2 3.18107 -0.00004 0.00000 -0.00050 -0.00050 3.18056 X3 3.18107 -0.00004 0.00000 -0.00050 -0.00050 3.18056 Y3 0.80229 -0.00011 0.00000 -0.00135 -0.00135 0.80094 Z3 3.18107 -0.00004 0.00000 -0.00050 -0.00050 3.18056 X4 3.18107 -0.00004 0.00000 -0.00050 -0.00050 3.18056 Y4 3.18107 -0.00004 0.00000 -0.00050 -0.00050 3.18056 Z4 0.80229 -0.00011 0.00000 -0.00135 -0.00135 0.80094 X5 -1.98155 -0.00021 0.00000 -0.00034 -0.00034 -1.98189 Y5 -1.98155 -0.00021 0.00000 -0.00034 -0.00034 -1.98189 Z5 1.98155 0.00021 0.00000 0.00034 0.00034 1.98189 X6 -3.18107 0.00004 0.00000 0.00050 0.00050 -3.18056 Y6 -0.80229 0.00011 0.00000 0.00135 0.00135 -0.80094 Z6 3.18107 -0.00004 0.00000 -0.00050 -0.00050 3.18056 X7 -3.18107 0.00004 0.00000 0.00050 0.00050 -3.18056 Y7 -3.18107 0.00004 0.00000 0.00050 0.00050 -3.18056 Z7 0.80229 -0.00011 0.00000 -0.00135 -0.00135 0.80094 X8 -0.80229 0.00011 0.00000 0.00135 0.00135 -0.80094 Y8 -3.18107 0.00004 0.00000 0.00050 0.00050 -3.18056 Z8 3.18107 -0.00004 0.00000 -0.00050 -0.00050 3.18056 X9 -1.98155 -0.00021 0.00000 -0.00034 -0.00034 -1.98189 Y9 1.98155 0.00021 0.00000 0.00034 0.00034 1.98189 Z9 -1.98155 -0.00021 0.00000 -0.00034 -0.00034 -1.98189 X10 -0.80229 0.00011 0.00000 0.00135 0.00135 -0.80094 Y10 3.18107 -0.00004 0.00000 -0.00050 -0.00050 3.18056 Z10 -3.18107 0.00004 0.00000 0.00050 0.00050 -3.18056 X11 -3.18107 0.00004 0.00000 0.00050 0.00050 -3.18056 Y11 0.80229 -0.00011 0.00000 -0.00135 -0.00135 0.80094 Z11 -3.18107 0.00004 0.00000 0.00050 0.00050 -3.18056 X12 -3.18107 0.00004 0.00000 0.00050 0.00050 -3.18056 Y12 3.18107 -0.00004 0.00000 -0.00050 -0.00050 3.18056 Z12 -0.80229 0.00011 0.00000 0.00135 0.00135 -0.80094 X13 1.98155 0.00021 0.00000 0.00034 0.00034 1.98189 Y13 -1.98155 -0.00021 0.00000 -0.00034 -0.00034 -1.98189 Z13 -1.98155 -0.00021 0.00000 -0.00034 -0.00034 -1.98189 X14 3.18107 -0.00004 0.00000 -0.00050 -0.00050 3.18056 Y14 -3.18107 0.00004 0.00000 0.00050 0.00050 -3.18056 Z14 -0.80229 0.00011 0.00000 0.00135 0.00135 -0.80094 X15 0.80229 -0.00011 0.00000 -0.00135 -0.00135 0.80094 Y15 -3.18107 0.00004 0.00000 0.00050 0.00050 -3.18056 Z15 -3.18107 0.00004 0.00000 0.00050 0.00050 -3.18056 X16 3.18107 -0.00004 0.00000 -0.00050 -0.00050 3.18056 Y16 -0.80229 0.00011 0.00000 0.00135 0.00135 -0.80094 Z16 -3.18107 0.00004 0.00000 0.00050 0.00050 -3.18056 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.001348 0.001800 YES RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-1.559002D-06 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-047|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| OOP17|02-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||P(CH4)3+ optimisation 4||1,1|C,1.04859,1.04859,1.04859|H,0.42 4552,1.683349,1.683349|H,1.683349,0.424552,1.683349|H,1.683349,1.68334 9,0.424552|C,-1.04859,-1.04859,1.04859|H,-1.683349,-0.424552,1.683349| H,-1.683349,-1.683349,0.424552|H,-0.424552,-1.683349,1.683349|C,-1.048 59,1.04859,-1.04859|H,-0.424552,1.683349,-1.683349|H,-1.683349,0.42455 2,-1.683349|H,-1.683349,1.683349,-0.424552|C,1.04859,-1.04859,-1.04859 |H,1.683349,-1.683349,-0.424552|H,0.424552,-1.683349,-1.683349|H,1.683 349,-0.424552,-1.683349|P,0.,0.,0.||Version=EM64W-G09RevD.01|State=1-A 1|HF=-500.8271721|RMSD=7.804e-009|RMSF=1.183e-004|ZeroPoint=0.1531384| Thermal=0.1615027|Dipole=0.,0.,0.|DipoleDeriv=-0.2700133,0.0055723,0.0 055723,0.0055723,-0.2700133,0.0055723,0.0055723,0.0055723,-0.2700133,0 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M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 16:08:23 2019.