Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6580. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\am9017\Desktop\Mod 2nd year labs\AM9017_[P(CH3)4]_opt_ freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq rb3lyp/6-31g(d,p) scrf=check guess=tcheck pop=(nbo,full) geom=c onnectivity ---------------------------------------------------------------------- 1/10=4,30=1,38=1,40=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=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------ [P(CH3)4]+ opt plus freq ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. 0. 0. C 1.04869 1.04869 1.04869 H 1.68345 1.68345 0.42464 H 0.42464 1.68345 1.68345 H 1.68345 0.42464 1.68345 C -1.04869 -1.04869 1.04869 H -1.68345 -0.42464 1.68345 H -1.68345 -1.68345 0.42464 H -0.42464 -1.68345 1.68345 C -1.04869 1.04869 -1.04869 H -0.42464 1.68345 -1.68345 H -1.68345 0.42464 -1.68345 H -1.68345 1.68345 -0.42464 C 1.04869 -1.04869 -1.04869 H 1.68345 -0.42464 -1.68345 H 1.68345 -1.68345 -0.42464 H 0.42464 -1.68345 -1.68345 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 15 0 0.000000 0.000000 0.000000 2 6 0 1.048692 1.048692 1.048692 3 1 0 1.683446 1.683446 0.424637 4 1 0 0.424637 1.683446 1.683446 5 1 0 1.683446 0.424637 1.683446 6 6 0 -1.048692 -1.048692 1.048692 7 1 0 -1.683446 -0.424637 1.683446 8 1 0 -1.683446 -1.683446 0.424637 9 1 0 -0.424637 -1.683446 1.683446 10 6 0 -1.048692 1.048692 -1.048692 11 1 0 -0.424637 1.683446 -1.683446 12 1 0 -1.683446 0.424637 -1.683446 13 1 0 -1.683446 1.683446 -0.424637 14 6 0 1.048692 -1.048692 -1.048692 15 1 0 1.683446 -0.424637 -1.683446 16 1 0 1.683446 -1.683446 -0.424637 17 1 0 0.424637 -1.683446 -1.683446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816388 0.000000 3 H 2.418325 1.093284 0.000000 4 H 2.418325 1.093284 1.780225 0.000000 5 H 2.418325 1.093284 1.780225 1.780225 0.000000 6 C 1.816388 2.966149 3.913898 3.168310 3.168310 7 H 2.418325 3.168310 4.167082 2.981280 3.472352 8 H 2.418325 3.913898 4.761504 4.167082 4.167082 9 H 2.418325 3.168310 4.167082 3.472352 2.981280 10 C 1.816388 2.966149 3.168310 3.168310 3.913898 11 H 2.418325 3.168310 2.981280 3.472352 4.167082 12 H 2.418325 3.913898 4.167082 4.167082 4.761504 13 H 2.418325 3.168310 3.472352 2.981280 4.167082 14 C 1.816388 2.966149 3.168310 3.913898 3.168310 15 H 2.418325 3.168310 2.981280 4.167082 3.472352 16 H 2.418325 3.168310 3.472352 4.167082 2.981280 17 H 2.418325 3.913898 4.167082 4.761504 4.167082 6 7 8 9 10 6 C 0.000000 7 H 1.093284 0.000000 8 H 1.093284 1.780225 0.000000 9 H 1.093284 1.780225 1.780225 0.000000 10 C 2.966149 3.168310 3.168310 3.913898 0.000000 11 H 3.913898 4.167082 4.167082 4.761504 1.093284 12 H 3.168310 3.472352 2.981280 4.167082 1.093284 13 H 3.168310 2.981280 3.472352 4.167082 1.093284 14 C 2.966149 3.913898 3.168310 3.168310 2.966149 15 H 3.913898 4.761504 4.167082 4.167082 3.168310 16 H 3.168310 4.167082 3.472352 2.981280 3.913898 17 H 3.168310 4.167082 2.981280 3.472352 3.168310 11 12 13 14 15 11 H 0.000000 12 H 1.780225 0.000000 13 H 1.780225 1.780225 0.000000 14 C 3.168310 3.168310 3.913898 0.000000 15 H 2.981280 3.472352 4.167082 1.093284 0.000000 16 H 4.167082 4.167082 4.761504 1.093284 1.780225 17 H 3.472352 2.981280 4.167082 1.093284 1.780225 16 17 16 H 0.000000 17 H 1.780225 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 15 0 0.000000 0.000000 0.000000 2 6 0 1.048692 1.048692 1.048692 3 1 0 1.683446 1.683446 0.424637 4 1 0 0.424637 1.683446 1.683446 5 1 0 1.683446 0.424637 1.683446 6 6 0 -1.048692 -1.048692 1.048692 7 1 0 -1.683446 -0.424637 1.683446 8 1 0 -1.683446 -1.683446 0.424637 9 1 0 -0.424637 -1.683446 1.683446 10 6 0 -1.048692 1.048692 -1.048692 11 1 0 -0.424637 1.683446 -1.683446 12 1 0 -1.683446 0.424637 -1.683446 13 1 0 -1.683446 1.683446 -0.424637 14 6 0 1.048692 -1.048692 -1.048692 15 1 0 1.683446 -0.424637 -1.683446 16 1 0 1.683446 -1.683446 -0.424637 17 1 0 0.424637 -1.683446 -1.683446 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089927 3.3089927 3.3089927 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 262.6797973453 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\am9017\Desktop\Mod 2nd year labs\AM9017_[P(CH3)4]_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -500.827172099 A.U. after 5 cycles NFock= 5 Conv=0.51D-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 0.10545076D+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 canonical form, NReq=48720169. 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 2.22D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.19D+00 5.04D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.63D-02 3.18D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.74D-04 4.26D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.95D-06 4.86D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.03D-08 2.67D-05. 11 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.40D-11 1.92D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.66D-13 8.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 86 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 -- -77.34281 -10.37612 -10.37612 -10.37612 -10.37612 Alpha occ. eigenvalues -- -6.80823 -4.96977 -4.96977 -4.96977 -0.99276 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73302 -0.63376 Alpha occ. eigenvalues -- -0.63376 -0.63376 -0.60227 -0.60227 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53929 -0.53929 Alpha virt. eigenvalues -- -0.11009 -0.11009 -0.11009 -0.10154 -0.05098 Alpha virt. eigenvalues -- -0.04130 -0.04130 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00637 0.00637 0.00637 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19723 0.19723 0.19723 0.24759 Alpha virt. eigenvalues -- 0.24759 0.29669 0.43578 0.43578 0.43578 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47401 0.56971 Alpha virt. eigenvalues -- 0.56971 0.57691 0.57691 0.57691 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71107 0.71621 0.71621 0.71621 0.74109 Alpha virt. eigenvalues -- 0.74109 0.81616 0.81616 0.81616 1.09573 Alpha virt. eigenvalues -- 1.09573 1.09573 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23831 1.30724 1.30724 1.50574 1.50574 Alpha virt. eigenvalues -- 1.50574 1.75110 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87435 1.87435 1.88009 1.88009 Alpha virt. eigenvalues -- 1.88009 1.93275 1.93275 1.93275 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14681 2.14681 2.14681 Alpha virt. eigenvalues -- 2.19108 2.19108 2.19108 2.19409 2.19409 Alpha virt. eigenvalues -- 2.41968 2.47513 2.47513 2.47513 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65368 2.65368 2.65368 2.67389 Alpha virt. eigenvalues -- 2.67389 2.67389 2.95830 3.00656 3.00656 Alpha virt. eigenvalues -- 3.00656 3.22462 3.22462 3.22462 3.24336 Alpha virt. eigenvalues -- 3.24336 3.25161 3.25161 3.25161 3.34987 Alpha virt. eigenvalues -- 4.26248 4.27344 4.27344 4.27344 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34281 -10.37612 -10.37612 -10.37612 -10.37612 1 1 P 1S 0.99624 0.00000 0.00000 0.00000 -0.00002 2 2S 0.01418 0.00000 0.00000 0.00000 -0.00033 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02733 0.00000 0.00000 0.00000 -0.00111 7 3PX 0.00000 -0.00051 -0.00001 0.00001 0.00000 8 3PY 0.00000 0.00000 -0.00023 -0.00045 0.00000 9 3PZ 0.00000 -0.00002 0.00045 -0.00023 0.00000 10 4S 0.00415 0.00000 0.00000 0.00000 0.01585 11 4PX 0.00000 -0.00264 -0.00007 0.00003 0.00000 12 4PY 0.00000 0.00000 -0.00120 -0.00236 0.00000 13 4PZ 0.00000 -0.00008 0.00235 -0.00120 0.00000 14 5XX 0.00946 0.00000 0.00000 0.00000 -0.00022 15 5YY 0.00946 0.00000 0.00000 0.00000 -0.00022 16 5ZZ 0.00946 0.00000 0.00000 0.00000 -0.00022 17 5XY 0.00000 0.00000 0.00004 -0.00002 0.00000 18 5XZ 0.00000 0.00000 -0.00002 -0.00004 0.00000 19 5YZ 0.00000 -0.00005 0.00000 0.00000 0.00000 20 2 C 1S 0.00000 -0.51096 0.20329 -0.66106 0.49650 21 2S 0.00007 -0.02577 0.01025 -0.03334 0.02531 22 2PX -0.00005 0.00016 -0.00004 0.00014 -0.00011 23 2PY -0.00005 0.00011 -0.00002 0.00019 -0.00011 24 2PZ -0.00005 0.00011 -0.00009 0.00017 -0.00011 25 3S 0.00069 0.00799 -0.00318 0.01034 -0.00964 26 3PX 0.00004 -0.00048 0.00010 -0.00035 0.00135 27 3PY 0.00004 -0.00028 0.00002 -0.00054 0.00135 28 3PZ 0.00004 -0.00028 0.00029 -0.00045 0.00135 29 4XX -0.00004 0.00461 -0.00185 0.00603 -0.00452 30 4YY -0.00004 0.00466 -0.00188 0.00598 -0.00452 31 4ZZ -0.00004 0.00466 -0.00181 0.00600 -0.00452 32 4XY -0.00008 0.00005 -0.00005 0.00008 -0.00012 33 4XZ -0.00008 0.00005 -0.00001 0.00009 -0.00012 34 4YZ -0.00008 0.00008 -0.00002 0.00006 -0.00012 35 3 H 1S -0.00007 0.00006 -0.00006 0.00009 0.00000 36 2S -0.00033 -0.00087 0.00100 -0.00143 0.00047 37 3PX 0.00003 -0.00006 -0.00004 -0.00008 0.00008 38 3PY 0.00003 -0.00009 -0.00002 -0.00005 0.00008 39 3PZ -0.00001 0.00008 -0.00006 0.00011 -0.00009 40 4 H 1S -0.00007 0.00009 -0.00002 0.00007 0.00000 41 2S -0.00033 -0.00159 0.00032 -0.00108 0.00047 42 3PX -0.00001 0.00010 -0.00003 0.00010 -0.00009 43 3PY 0.00003 -0.00001 0.00005 -0.00009 0.00008 44 3PZ 0.00003 -0.00001 0.00001 -0.00011 0.00008 45 5 H 1S -0.00007 0.00006 0.00000 0.00011 0.00000 46 2S -0.00033 -0.00084 0.00000 -0.00176 0.00047 47 3PX 0.00003 -0.00006 0.00008 -0.00004 0.00008 48 3PY -0.00001 0.00008 -0.00002 0.00012 -0.00009 49 3PZ 0.00003 -0.00009 0.00004 -0.00003 0.00008 50 6 C 1S 0.00000 0.48085 0.68106 0.21061 0.49650 51 2S 0.00007 0.02425 0.03435 0.01062 0.02531 52 2PX 0.00005 0.00016 0.00015 0.00005 0.00011 53 2PY 0.00005 0.00011 0.00017 0.00009 0.00011 54 2PZ -0.00005 -0.00010 -0.00020 -0.00002 -0.00011 55 3S 0.00069 -0.00752 -0.01065 -0.00329 -0.00964 56 3PX -0.00004 -0.00046 -0.00037 -0.00011 -0.00135 57 3PY -0.00004 -0.00026 -0.00046 -0.00030 -0.00135 58 3PZ 0.00004 0.00025 0.00055 0.00002 0.00135 59 4XX -0.00004 -0.00433 -0.00621 -0.00192 -0.00452 60 4YY -0.00004 -0.00438 -0.00618 -0.00187 -0.00452 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63 4XZ -0.08988 0.01212 0.12877 0.14060 0.05180 64 4YZ 0.00648 -0.09509 0.12877 0.11390 0.07491 65 7 H 1S 0.04804 -0.02910 -0.13157 -0.11279 -0.09560 66 2S 0.12632 -0.02810 -0.22606 -0.19607 -0.11758 67 3PX 0.00970 0.28102 -0.20921 -0.18485 -0.10494 68 3PY -0.18090 0.13825 0.20660 0.15500 0.13463 69 3PZ 0.19121 0.19416 0.20921 0.15031 0.09146 70 8 H 1S -0.04376 -0.03154 -0.13157 -0.10962 -0.04430 71 2S -0.08252 -0.03365 -0.22606 -0.19494 -0.09933 72 3PX -0.13129 0.27727 -0.20921 -0.18282 -0.07211 73 3PY 0.28112 -0.18160 -0.20921 -0.15082 -0.09979 74 3PZ -0.18406 -0.14795 -0.20660 -0.15034 -0.05938 75 9 H 1S -0.01369 0.03958 -0.13157 -0.15266 -0.06110 76 2S -0.01411 0.12815 -0.22606 -0.21026 -0.10531 77 3PX 0.06451 -0.13481 0.20660 0.21350 0.08403 78 3PY 0.32731 -0.07237 -0.20921 -0.17838 -0.11054 79 3PZ 0.28602 0.08868 0.20921 0.17583 0.06938 80 10 C 1S 0.00486 -0.01132 -0.07189 -0.07701 0.02927 81 2S -0.02538 0.05909 0.66630 0.59950 -0.22787 82 2PX 0.00302 0.00323 -0.09791 -0.12100 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3.22462 3.22462 3.22462 3.24336 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00405 -0.00007 0.00374 0.00331 0.00000 4 2PY 0.01212 0.00445 0.00154 -0.00166 0.00000 5 2PZ -0.02368 0.00227 -0.00292 0.00336 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX -0.01884 0.00017 -0.00965 -0.00853 0.00000 8 3PY -0.05636 -0.01148 -0.00398 0.00428 0.00000 9 3PZ 0.11015 -0.00584 0.00754 -0.00866 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX -0.06127 0.00022 -0.01247 -0.01101 0.00000 12 4PY -0.18326 -0.01483 -0.00514 0.00553 0.00000 13 4PZ 0.35818 -0.00755 0.00974 -0.01118 0.00000 14 5XX 0.00000 0.00000 0.00000 0.00000 0.00105 15 5YY 0.00000 0.00000 0.00000 0.00000 0.00197 16 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.00302 17 5XY 0.15147 -0.03737 0.04822 -0.05535 0.00000 18 5XZ -0.07750 -0.07340 -0.02546 0.02738 0.00000 19 5YZ -0.02591 0.00108 -0.06174 -0.05452 0.00000 20 2 C 1S -0.01814 0.00428 0.00152 0.00322 0.00000 21 2S 0.14124 -0.14907 -0.05298 -0.11211 0.00000 22 2PX 0.03841 0.24937 -0.32324 -0.17928 0.12621 23 2PY 0.04616 -0.24442 -0.08272 0.36363 0.23756 24 2PZ 0.01179 -0.00556 0.40574 -0.18481 -0.36377 25 3S 0.12186 0.10255 0.03645 0.07713 0.00000 26 3PX 0.06808 0.12108 -0.25272 -0.17235 0.07643 27 3PY 0.09630 -0.23351 -0.08001 0.21750 0.14385 28 3PZ -0.02895 -0.06198 0.27074 -0.17632 -0.22028 29 4XX -0.01325 0.03637 0.00955 0.02435 0.00333 30 4YY -0.00543 0.03232 0.01152 0.02879 0.00627 31 4ZZ -0.04012 0.03428 0.01552 0.02430 -0.00961 32 4XY -0.02660 0.02338 -0.52683 0.25466 0.47791 33 4XZ -0.06059 0.33689 0.11428 -0.46517 -0.31210 34 4YZ -0.05293 -0.31122 0.42997 0.24740 -0.16581 35 3 H 1S -0.07412 -0.01482 0.43849 -0.20775 -0.36869 36 2S -0.08137 0.01412 0.31561 -0.12698 -0.28374 37 3PX 0.07190 -0.00488 -0.37178 0.17352 0.32915 38 3PY 0.06272 0.00703 -0.37759 0.16042 0.33031 39 3PZ -0.10504 0.01745 0.36823 -0.14726 -0.32393 40 4 H 1S -0.03481 0.26264 -0.35494 -0.20173 0.12792 41 2S -0.06739 0.20832 -0.23972 -0.12277 0.09845 42 3PX -0.04737 0.24381 -0.27906 -0.14235 0.11239 43 3PY 0.03756 -0.23055 0.30181 0.15527 -0.11127 44 3PZ 0.07828 -0.23632 0.29003 0.16850 -0.11753 45 5 H 1S -0.02337 -0.27481 -0.09315 0.38918 0.24077 46 2S -0.06332 -0.16784 -0.05649 0.29081 0.18530 47 3PX 0.03941 0.21774 0.08345 -0.33761 -0.21278 48 3PY -0.03059 -0.19465 -0.06549 0.33972 0.21154 49 3PZ 0.07096 0.22389 0.06586 -0.33748 -0.21788 50 6 C 1S -0.09621 -0.00136 -0.00528 0.00110 0.00000 51 2S 0.74902 0.04749 0.18404 -0.03834 0.00000 52 2PX -0.17920 0.08435 -0.11031 -0.42371 -0.12621 53 2PY -0.17146 -0.40945 0.13022 0.11920 -0.23756 54 2PZ 0.16035 -0.32490 0.02066 -0.30466 -0.36377 55 3S 0.64625 -0.03267 -0.12661 0.02637 0.00000 56 3PX -0.27170 0.04209 -0.15081 -0.28934 -0.07643 57 3PY -0.24348 -0.31249 0.02191 0.10051 -0.14385 58 3PZ 0.20301 -0.21483 0.08643 -0.23369 -0.22028 59 4XX -0.09500 -0.01163 -0.04148 0.01230 0.00333 60 4YY -0.10281 -0.00759 -0.04344 0.00785 0.00627 61 4ZZ -0.11402 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-0.59673 -0.05044 -0.01622 0.18652 0.00000 82 2PX 0.14976 -0.07476 -0.43567 -0.05839 -0.12621 83 2PY -0.13423 -0.40466 -0.14243 -0.12155 0.23756 84 2PZ 0.12313 -0.32969 0.29331 -0.06392 0.36377 85 3S -0.51486 0.03470 0.01116 -0.12831 0.00000 86 3PX 0.24192 -0.03406 -0.30654 -0.11449 -0.07643 87 3PY -0.18536 -0.31020 -0.10859 -0.01472 0.14385 88 3PZ 0.14489 -0.21712 0.21693 -0.11846 0.22028 89 4XX 0.06863 0.01223 0.00730 -0.04247 0.00333 90 4YY 0.08430 0.00830 0.00257 -0.04394 0.00627 91 4ZZ 0.09550 0.01431 0.00134 -0.04243 -0.00961 92 4XY -0.18488 0.42728 -0.38672 0.10402 -0.47791 93 4XZ 0.19586 0.53657 0.18869 0.13941 -0.31210 94 4YZ -0.21122 0.09269 0.57008 0.09676 0.16581 95 11 H 1S 0.16557 0.07840 0.47324 0.07454 0.12792 96 2S 0.29130 0.06317 0.33389 0.02151 0.09845 97 3PX -0.22730 -0.07396 -0.38929 -0.02383 -0.11239 98 3PY -0.24255 -0.06128 -0.40304 -0.04643 -0.11127 99 3PZ 0.25571 0.07900 0.39940 0.05090 0.11753 100 12 H 1S 0.18849 -0.44341 -0.15598 -0.12131 0.24077 101 2S 0.29945 -0.30205 -0.10650 -0.11556 0.18530 102 3PX 0.23883 -0.37397 -0.12179 -0.11693 0.21278 103 3PY 0.26092 -0.35174 -0.12403 -0.13594 0.21154 104 3PZ 0.27038 -0.36781 -0.13938 -0.11680 0.21788 105 13 H 1S 0.20489 0.35587 -0.32020 0.08055 -0.36869 106 2S 0.30529 0.25736 -0.22144 0.02572 -0.28374 107 3PX 0.24933 0.31044 -0.26241 0.05592 -0.32915 108 3PY -0.26772 -0.29887 0.27636 -0.05158 0.33031 109 3PZ -0.28497 -0.30032 0.25800 -0.02874 0.32393 110 14 C 1S 0.03770 -0.00436 0.00329 0.00103 0.00000 111 2S -0.29352 0.15201 -0.11484 -0.03607 0.00000 112 2PX -0.06786 -0.23979 -0.22274 -0.30282 0.12621 113 2PY 0.08338 -0.23964 -0.35536 0.12288 -0.23756 114 2PZ 0.04901 -0.00077 0.13309 -0.42555 0.36377 115 3S -0.25325 -0.10458 0.07900 0.02481 0.00000 116 3PX -0.09785 -0.11305 -0.20462 -0.23148 0.07643 117 3PY 0.15442 -0.23122 -0.21051 0.10227 -0.14385 118 3PZ 0.02917 -0.05969 0.14025 -0.29155 0.22028 119 4XX 0.03961 -0.03697 0.02462 0.00583 0.00333 120 4YY 0.02395 -0.03304 0.02935 0.00730 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(T1)--V (T1)--V (T1)--V (A1)--V Eigenvalues -- 3.24336 3.25161 3.25161 3.25161 3.34987 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.16243 2 2S 0.00000 0.00000 0.00000 0.00000 -0.63323 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 7.05347 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 -1.27206 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.00288 0.00000 0.00000 0.00000 -2.98905 15 5YY 0.00235 0.00000 0.00000 0.00000 -2.98905 16 5ZZ 0.00053 0.00000 0.00000 0.00000 -2.98905 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 C 1S 0.00000 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(T2)--V (T2)--V (T2)--V Eigenvalues -- 4.26248 4.27344 4.27344 4.27344 1 1 P 1S 0.01512 0.00000 0.00000 0.00000 2 2S -0.15069 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.01425 -0.00019 0.00004 4 2PY 0.00000 -0.00015 0.01270 0.00647 5 2PZ 0.00000 -0.00012 0.00647 -0.01270 6 3S 0.62413 0.00000 0.00000 0.00000 7 3PX 0.00000 -0.10017 -0.00132 0.00027 8 3PY 0.00000 -0.00105 0.08927 0.04545 9 3PZ 0.00000 -0.00084 0.04545 -0.08927 10 4S 3.34593 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.54361 -0.00715 0.00146 12 4PY 0.00000 -0.00571 0.48444 0.24668 13 4PZ 0.00000 -0.00455 0.24664 -0.48447 14 5XX -0.41863 0.00000 0.00000 0.00000 15 5YY -0.41863 0.00000 0.00000 0.00000 16 5ZZ -0.41863 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00001 -0.00047 0.00092 18 5XZ 0.00000 0.00001 -0.00092 -0.00047 19 5YZ 0.00000 0.00103 0.00001 0.00000 20 2 C 1S 0.25158 -0.25223 0.32968 -0.10763 21 2S -1.25014 1.36151 -1.77955 0.58096 22 2PX 0.04673 -0.03728 0.05006 -0.01634 23 2PY 0.04673 -0.03828 0.04915 -0.01680 24 2PZ 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0.11720 -0.15858 0.04719 49 3PZ 0.11689 -0.12103 0.10643 -0.05333 50 6 C 1S 0.25158 0.24809 -0.10504 -0.33363 51 2S -1.25014 -1.33916 0.56698 1.80089 52 2PX -0.04673 -0.03665 0.01596 0.05065 53 2PY -0.04673 -0.03765 0.01504 0.05019 54 2PZ 0.04673 0.03767 -0.01641 -0.04975 55 3S -1.65855 -1.23351 0.52225 1.65881 56 3PX -0.31619 -0.16366 0.03475 0.11390 57 3PY -0.31619 -0.08537 0.10630 0.14959 58 3PZ 0.31619 0.08388 0.00011 -0.18420 59 4XX 1.00819 1.03433 -0.42934 -1.36458 60 4YY 1.00819 1.01488 -0.44711 -1.37344 61 4ZZ 1.00819 1.01451 -0.42069 -1.38204 62 4XY -0.08783 -0.06281 0.01891 0.09986 63 4XZ 0.08783 0.06313 -0.04186 -0.09240 64 4YZ 0.08783 0.08001 -0.02643 -0.08470 65 7 H 1S -0.11555 -0.12988 0.04849 0.17144 66 2S 0.01795 0.07891 -0.19605 -0.18676 67 3PX -0.11689 -0.09657 0.00860 0.13936 68 3PY 0.10929 0.11528 -0.05426 -0.15773 69 3PZ 0.11689 0.11941 -0.01858 -0.11923 70 8 H 1S -0.11555 -0.13002 0.05835 0.16823 71 2S 0.01795 0.07545 0.05062 -0.26699 72 3PX -0.11689 -0.09747 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0.00013 0.08934 137 3PX 0.00013 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00008 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 2S 0.09546 137 3PX 0.00000 0.00026 138 3PY 0.00000 0.00000 0.00028 139 3PZ 0.00000 0.00000 0.00000 0.00028 Gross orbital populations: 1 1 1 P 1S 1.99855 2 2S 1.98950 3 2PX 1.98891 4 2PY 1.98891 5 2PZ 1.98891 6 3S 1.21037 7 3PX 0.79629 8 3PY 0.79629 9 3PZ 0.79629 10 4S 0.14998 11 4PX 0.13225 12 4PY 0.13225 13 4PZ 0.13225 14 5XX 0.00067 15 5YY 0.00067 16 5ZZ 0.00067 17 5XY 0.05764 18 5XZ 0.05764 19 5YZ 0.05764 20 2 C 1S 1.99197 21 2S 0.68071 22 2PX 0.71155 23 2PY 0.71155 24 2PZ 0.71155 25 3S 0.69078 26 3PX 0.34137 27 3PY 0.34137 28 3PZ 0.34137 29 4XX -0.01113 30 4YY -0.01113 31 4ZZ -0.01113 32 4XY 0.00731 33 4XZ 0.00731 34 4YZ 0.00731 35 3 H 1S 0.51538 36 2S 0.27857 37 3PX 0.00442 38 3PY 0.00442 39 3PZ 0.00399 40 4 H 1S 0.51538 41 2S 0.27857 42 3PX 0.00399 43 3PY 0.00442 44 3PZ 0.00442 45 5 H 1S 0.51538 46 2S 0.27857 47 3PX 0.00442 48 3PY 0.00399 49 3PZ 0.00442 50 6 C 1S 1.99197 51 2S 0.68071 52 2PX 0.71155 53 2PY 0.71155 54 2PZ 0.71155 55 3S 0.69078 56 3PX 0.34137 57 3PY 0.34137 58 3PZ 0.34137 59 4XX -0.01113 60 4YY -0.01113 61 4ZZ -0.01113 62 4XY 0.00731 63 4XZ 0.00731 64 4YZ 0.00731 65 7 H 1S 0.51538 66 2S 0.27857 67 3PX 0.00442 68 3PY 0.00399 69 3PZ 0.00442 70 8 H 1S 0.51538 71 2S 0.27857 72 3PX 0.00442 73 3PY 0.00442 74 3PZ 0.00399 75 9 H 1S 0.51538 76 2S 0.27857 77 3PX 0.00399 78 3PY 0.00442 79 3PZ 0.00442 80 10 C 1S 1.99197 81 2S 0.68071 82 2PX 0.71155 83 2PY 0.71155 84 2PZ 0.71155 85 3S 0.69078 86 3PX 0.34137 87 3PY 0.34137 88 3PZ 0.34137 89 4XX -0.01113 90 4YY -0.01113 91 4ZZ -0.01113 92 4XY 0.00731 93 4XZ 0.00731 94 4YZ 0.00731 95 11 H 1S 0.51538 96 2S 0.27857 97 3PX 0.00399 98 3PY 0.00442 99 3PZ 0.00442 100 12 H 1S 0.51538 101 2S 0.27857 102 3PX 0.00442 103 3PY 0.00399 104 3PZ 0.00442 105 13 H 1S 0.51538 106 2S 0.27857 107 3PX 0.00442 108 3PY 0.00442 109 3PZ 0.00399 110 14 C 1S 1.99197 111 2S 0.68071 112 2PX 0.71155 113 2PY 0.71155 114 2PZ 0.71155 115 3S 0.69078 116 3PX 0.34137 117 3PY 0.34137 118 3PZ 0.34137 119 4XX -0.01113 120 4YY -0.01113 121 4ZZ -0.01113 122 4XY 0.00731 123 4XZ 0.00731 124 4YZ 0.00731 125 15 H 1S 0.51538 126 2S 0.27857 127 3PX 0.00442 128 3PY 0.00399 129 3PZ 0.00442 130 16 H 1S 0.51538 131 2S 0.27857 132 3PX 0.00442 133 3PY 0.00442 134 3PZ 0.00399 135 17 H 1S 0.51538 136 2S 0.27857 137 3PX 0.00399 138 3PY 0.00442 139 3PZ 0.00442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.152086 0.345261 -0.021456 -0.021456 -0.021456 0.345261 2 C 0.345261 5.135531 0.377513 0.377513 0.377513 -0.032264 3 H -0.021456 0.377513 0.484069 -0.016361 -0.016361 0.001669 4 H -0.021456 0.377513 -0.016361 0.484069 -0.016361 -0.001796 5 H -0.021456 0.377513 -0.016361 -0.016361 0.484069 -0.001796 6 C 0.345261 -0.032264 0.001669 -0.001796 -0.001796 5.135531 7 H -0.021456 -0.001796 0.000006 0.000786 -0.000137 0.377513 8 H -0.021456 0.001669 -0.000029 0.000006 0.000006 0.377513 9 H -0.021456 -0.001796 0.000006 -0.000137 0.000786 0.377513 10 C 0.345261 -0.032264 -0.001796 -0.001796 0.001669 -0.032264 11 H -0.021456 -0.001796 0.000786 -0.000137 0.000006 0.001669 12 H -0.021456 0.001669 0.000006 0.000006 -0.000029 -0.001796 13 H -0.021456 -0.001796 -0.000137 0.000786 0.000006 -0.001796 14 C 0.345261 -0.032264 -0.001796 0.001669 -0.001796 -0.032264 15 H -0.021456 -0.001796 0.000786 0.000006 -0.000137 0.001669 16 H -0.021456 -0.001796 -0.000137 0.000006 0.000786 -0.001796 17 H -0.021456 0.001669 0.000006 -0.000029 0.000006 -0.001796 7 8 9 10 11 12 1 P -0.021456 -0.021456 -0.021456 0.345261 -0.021456 -0.021456 2 C -0.001796 0.001669 -0.001796 -0.032264 -0.001796 0.001669 3 H 0.000006 -0.000029 0.000006 -0.001796 0.000786 0.000006 4 H 0.000786 0.000006 -0.000137 -0.001796 -0.000137 0.000006 5 H -0.000137 0.000006 0.000786 0.001669 0.000006 -0.000029 6 C 0.377513 0.377513 0.377513 -0.032264 0.001669 -0.001796 7 H 0.484069 -0.016361 -0.016361 -0.001796 0.000006 -0.000137 8 H -0.016361 0.484069 -0.016361 -0.001796 0.000006 0.000786 9 H -0.016361 -0.016361 0.484069 0.001669 -0.000029 0.000006 10 C -0.001796 -0.001796 0.001669 5.135531 0.377513 0.377513 11 H 0.000006 0.000006 -0.000029 0.377513 0.484069 -0.016361 12 H -0.000137 0.000786 0.000006 0.377513 -0.016361 0.484069 13 H 0.000786 -0.000137 0.000006 0.377513 -0.016361 -0.016361 14 C 0.001669 -0.001796 -0.001796 -0.032264 -0.001796 -0.001796 15 H -0.000029 0.000006 0.000006 -0.001796 0.000786 -0.000137 16 H 0.000006 -0.000137 0.000786 0.001669 0.000006 0.000006 17 H 0.000006 0.000786 -0.000137 -0.001796 -0.000137 0.000786 13 14 15 16 17 1 P -0.021456 0.345261 -0.021456 -0.021456 -0.021456 2 C -0.001796 -0.032264 -0.001796 -0.001796 0.001669 3 H -0.000137 -0.001796 0.000786 -0.000137 0.000006 4 H 0.000786 0.001669 0.000006 0.000006 -0.000029 5 H 0.000006 -0.001796 -0.000137 0.000786 0.000006 6 C -0.001796 -0.032264 0.001669 -0.001796 -0.001796 7 H 0.000786 0.001669 -0.000029 0.000006 0.000006 8 H -0.000137 -0.001796 0.000006 -0.000137 0.000786 9 H 0.000006 -0.001796 0.000006 0.000786 -0.000137 10 C 0.377513 -0.032264 -0.001796 0.001669 -0.001796 11 H -0.016361 -0.001796 0.000786 0.000006 -0.000137 12 H -0.016361 -0.001796 -0.000137 0.000006 0.000786 13 H 0.484069 0.001669 0.000006 -0.000029 0.000006 14 C 0.001669 5.135531 0.377513 0.377513 0.377513 15 H 0.000006 0.377513 0.484069 -0.016361 -0.016361 16 H -0.000029 0.377513 -0.016361 0.484069 -0.016361 17 H 0.000006 0.377513 -0.016361 -0.016361 0.484069 Mulliken charges: 1 1 P 0.724338 2 C -0.510771 3 H 0.193229 4 H 0.193229 5 H 0.193229 6 C -0.510771 7 H 0.193229 8 H 0.193229 9 H 0.193229 10 C -0.510771 11 H 0.193229 12 H 0.193229 13 H 0.193229 14 C -0.510771 15 H 0.193229 16 H 0.193229 17 H 0.193229 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.724338 2 C 0.068916 6 C 0.068916 10 C 0.068916 14 C 0.068916 APT charges: 1 1 P 1.254956 2 C -0.269878 3 H 0.068713 4 H 0.068713 5 H 0.068713 6 C -0.269878 7 H 0.068713 8 H 0.068713 9 H 0.068713 10 C -0.269878 11 H 0.068713 12 H 0.068713 13 H 0.068713 14 C -0.269878 15 H 0.068713 16 H 0.068713 17 H 0.068713 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.254956 2 C -0.063739 6 C -0.063739 10 C -0.063739 14 C -0.063739 Electronic spatial extent (au): = 603.1107 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= -31.2629 YY= -31.2629 ZZ= -31.2629 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= 1.9865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8479 YYYY= -246.8479 ZZZZ= -246.8479 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3949 XXZZ= -74.3949 YYZZ= -74.3949 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626797973453D+02 E-N=-1.693576942134D+03 KE= 4.978541968097D+02 Symmetry A KE= 2.853337913685D+02 Symmetry B1 KE= 7.084013514705D+01 Symmetry B2 KE= 7.084013514705D+01 Symmetry B3 KE= 7.084013514705D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342811 106.043706 2 (T2)--O -10.376124 15.881641 3 (T2)--O -10.376124 15.881641 4 (T2)--O -10.376124 15.881641 5 (A1)--O -10.376119 15.882449 6 (A1)--O -6.808232 15.682447 7 (T2)--O -4.969774 14.704865 8 (T2)--O -4.969774 14.704865 9 (T2)--O -4.969774 14.704865 10 (A1)--O -0.992763 1.499367 11 (T2)--O -0.890860 1.374179 12 (T2)--O -0.890860 1.374179 13 (T2)--O -0.890860 1.374179 14 (A1)--O -0.733016 1.627609 15 (T2)--O -0.633762 1.029773 16 (T2)--O -0.633762 1.029773 17 (T2)--O -0.633762 1.029773 18 (E)--O -0.602266 0.965658 19 (E)--O -0.602266 0.965658 20 (T1)--O -0.578762 1.048160 21 (T1)--O -0.578762 1.048160 22 (T1)--O -0.578762 1.048160 23 (T2)--O -0.539289 1.381449 24 (T2)--O -0.539289 1.381449 25 (T2)--O -0.539289 1.381449 26 (T2)--V -0.110087 1.504165 27 (T2)--V -0.110087 1.504165 28 (T2)--V -0.110087 1.504165 29 (A1)--V -0.101544 0.893103 30 (A1)--V -0.050979 2.726422 31 (E)--V -0.041300 0.829319 32 (E)--V -0.041300 0.829319 33 (T2)--V -0.038251 0.862877 34 (T2)--V -0.038251 0.862877 35 (T2)--V -0.038251 0.862877 36 (T2)--V 0.006371 1.143412 37 (T2)--V 0.006371 1.143412 38 (T2)--V 0.006371 1.143412 39 (T1)--V 0.025573 1.012219 40 (T1)--V 0.025573 1.012219 41 (T1)--V 0.025573 1.012219 42 (T2)--V 0.197229 1.952288 43 (T2)--V 0.197229 1.952288 44 (T2)--V 0.197229 1.952288 45 (E)--V 0.247588 1.735100 46 (E)--V 0.247588 1.735100 47 (A1)--V 0.296688 1.650360 48 (T2)--V 0.435780 1.925256 49 (T2)--V 0.435780 1.925256 50 (T2)--V 0.435780 1.925256 51 (T2)--V 0.467382 1.878325 52 (T2)--V 0.467382 1.878325 53 (T2)--V 0.467382 1.878325 54 (A1)--V 0.474012 1.859676 55 (E)--V 0.569710 1.890929 56 (E)--V 0.569710 1.890929 57 (T1)--V 0.576912 1.779447 58 (T1)--V 0.576912 1.779447 59 (T1)--V 0.576912 1.779447 60 (T2)--V 0.685470 2.264941 61 (T2)--V 0.685470 2.264941 62 (T2)--V 0.685470 2.264941 63 (T1)--V 0.697375 2.477536 64 (T1)--V 0.697375 2.477536 65 (T1)--V 0.697375 2.477536 66 (A1)--V 0.711073 2.552122 67 (T2)--V 0.716210 2.657926 68 (T2)--V 0.716210 2.657926 69 (T2)--V 0.716210 2.657926 70 (E)--V 0.741090 2.422201 71 (E)--V 0.741090 2.422201 72 (T2)--V 0.816157 2.752745 73 (T2)--V 0.816157 2.752745 74 (T2)--V 0.816157 2.752745 75 (T2)--V 1.095735 2.254694 76 (T2)--V 1.095735 2.254694 77 (T2)--V 1.095735 2.254694 78 (T1)--V 1.228249 2.454549 79 (T1)--V 1.228249 2.454549 80 (T1)--V 1.228249 2.454549 81 (A1)--V 1.238309 2.314834 82 (E)--V 1.307238 2.554030 83 (E)--V 1.307238 2.554030 84 (T2)--V 1.505738 2.729334 85 (T2)--V 1.505738 2.729334 86 (T2)--V 1.505738 2.729334 87 (A1)--V 1.751100 3.728115 88 (T1)--V 1.852323 2.841555 89 (T1)--V 1.852323 2.841555 90 (T1)--V 1.852323 2.841555 91 (A2)--V 1.853303 2.835628 92 (E)--V 1.874353 3.113430 93 (E)--V 1.874353 3.113430 94 (T2)--V 1.880091 3.197232 95 (T2)--V 1.880091 3.197232 96 (T2)--V 1.880091 3.197232 97 (T1)--V 1.932751 3.277281 98 (T1)--V 1.932751 3.277281 99 (T1)--V 1.932751 3.277281 100 (T2)--V 1.965390 3.591646 101 (T2)--V 1.965390 3.591646 102 (T2)--V 1.965390 3.591646 103 (T1)--V 2.146813 3.208590 104 (T1)--V 2.146813 3.208590 105 (T1)--V 2.146813 3.208590 106 (T2)--V 2.191076 3.327942 107 (T2)--V 2.191076 3.327942 108 (T2)--V 2.191076 3.327942 109 (E)--V 2.194086 3.379236 110 (E)--V 2.194086 3.379236 111 (A1)--V 2.419684 3.507213 112 (T2)--V 2.475126 3.540509 113 (T2)--V 2.475126 3.540509 114 (T2)--V 2.475126 3.540509 115 (E)--V 2.611371 3.783969 116 (E)--V 2.611371 3.783969 117 (T1)--V 2.653682 3.780623 118 (T1)--V 2.653682 3.780623 119 (T1)--V 2.653682 3.780623 120 (T2)--V 2.673894 3.825409 121 (T2)--V 2.673894 3.825409 122 (T2)--V 2.673894 3.825409 123 (A1)--V 2.958303 5.191172 124 (T2)--V 3.006565 4.925832 125 (T2)--V 3.006565 4.925832 126 (T2)--V 3.006565 4.925832 127 (T2)--V 3.224615 5.073328 128 (T2)--V 3.224615 5.073328 129 (T2)--V 3.224615 5.073328 130 (E)--V 3.243359 5.076200 131 (E)--V 3.243359 5.076200 132 (T1)--V 3.251605 5.055316 133 (T1)--V 3.251605 5.055316 134 (T1)--V 3.251605 5.055316 135 (A1)--V 3.349871 10.516715 136 (A1)--V 4.262480 9.986745 137 (T2)--V 4.273438 10.005142 138 (T2)--V 4.273438 10.005142 139 (T2)--V 4.273438 10.005142 Total kinetic energy from orbitals= 4.978541968097D+02 Exact polarizability: 60.525 0.000 60.525 0.000 0.000 60.525 Approx polarizability: 83.298 0.000 83.298 0.000 0.000 83.298 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [P(CH3)4]+ opt plus freq Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.49161 2 P 1 S Cor( 2S) 1.99865 -7.46647 3 P 1 S Val( 3S) 1.03686 -0.56884 4 P 1 S Ryd( 4S) 0.00204 0.50106 5 P 1 S Ryd( 5S) 0.00000 3.25270 6 P 1 px Cor( 2p) 1.99983 -4.96015 7 P 1 px Val( 3p) 0.75052 -0.24748 8 P 1 px Ryd( 4p) 0.00056 0.22888 9 P 1 py Cor( 2p) 1.99983 -4.96015 10 P 1 py Val( 3p) 0.75052 -0.24748 11 P 1 py Ryd( 4p) 0.00056 0.22888 12 P 1 pz Cor( 2p) 1.99983 -4.96015 13 P 1 pz Val( 3p) 0.75052 -0.24748 14 P 1 pz Ryd( 4p) 0.00056 0.22888 15 P 1 dxy Ryd( 3d) 0.01133 0.87835 16 P 1 dxz Ryd( 3d) 0.01133 0.87835 17 P 1 dyz Ryd( 3d) 0.01133 0.87835 18 P 1 dx2y2 Ryd( 3d) 0.00449 0.65134 19 P 1 dz2 Ryd( 3d) 0.00449 0.65134 20 C 2 S Cor( 1S) 1.99942 -10.25527 21 C 2 S Val( 2S) 1.20597 -0.52899 22 C 2 S Ryd( 3S) 0.00142 1.00831 23 C 2 S Ryd( 4S) 0.00001 4.10824 24 C 2 px Val( 2p) 1.28199 -0.31705 25 C 2 px Ryd( 3p) 0.00146 0.48999 26 C 2 py Val( 2p) 1.28199 -0.31705 27 C 2 py Ryd( 3p) 0.00146 0.48999 28 C 2 pz Val( 2p) 1.28199 -0.31705 29 C 2 pz Ryd( 3p) 0.00146 0.48999 30 C 2 dxy Ryd( 3d) 0.00094 2.23939 31 C 2 dxz Ryd( 3d) 0.00094 2.23939 32 C 2 dyz Ryd( 3d) 0.00094 2.23939 33 C 2 dx2y2 Ryd( 3d) 0.00010 1.75464 34 C 2 dz2 Ryd( 3d) 0.00010 1.75464 35 H 3 S Val( 1S) 0.70112 -0.07623 36 H 3 S Ryd( 2S) 0.00056 0.49628 37 H 3 px Ryd( 2p) 0.00017 2.37138 38 H 3 py Ryd( 2p) 0.00017 2.37138 39 H 3 pz Ryd( 2p) 0.00014 2.35313 40 H 4 S Val( 1S) 0.70112 -0.07623 41 H 4 S Ryd( 2S) 0.00056 0.49628 42 H 4 px Ryd( 2p) 0.00014 2.35313 43 H 4 py Ryd( 2p) 0.00017 2.37138 44 H 4 pz Ryd( 2p) 0.00017 2.37138 45 H 5 S Val( 1S) 0.70112 -0.07623 46 H 5 S Ryd( 2S) 0.00056 0.49628 47 H 5 px Ryd( 2p) 0.00017 2.37138 48 H 5 py Ryd( 2p) 0.00014 2.35313 49 H 5 pz Ryd( 2p) 0.00017 2.37138 50 C 6 S Cor( 1S) 1.99942 -10.25527 51 C 6 S Val( 2S) 1.20597 -0.52899 52 C 6 S Ryd( 3S) 0.00142 1.00831 53 C 6 S Ryd( 4S) 0.00001 4.10824 54 C 6 px Val( 2p) 1.28199 -0.31705 55 C 6 px Ryd( 3p) 0.00146 0.48999 56 C 6 py Val( 2p) 1.28199 -0.31705 57 C 6 py Ryd( 3p) 0.00146 0.48999 58 C 6 pz Val( 2p) 1.28199 -0.31705 59 C 6 pz Ryd( 3p) 0.00146 0.48999 60 C 6 dxy Ryd( 3d) 0.00094 2.23939 61 C 6 dxz Ryd( 3d) 0.00094 2.23939 62 C 6 dyz Ryd( 3d) 0.00094 2.23939 63 C 6 dx2y2 Ryd( 3d) 0.00010 1.75464 64 C 6 dz2 Ryd( 3d) 0.00010 1.75464 65 H 7 S Val( 1S) 0.70112 -0.07623 66 H 7 S Ryd( 2S) 0.00056 0.49628 67 H 7 px Ryd( 2p) 0.00017 2.37138 68 H 7 py Ryd( 2p) 0.00014 2.35313 69 H 7 pz Ryd( 2p) 0.00017 2.37138 70 H 8 S Val( 1S) 0.70112 -0.07623 71 H 8 S Ryd( 2S) 0.00056 0.49628 72 H 8 px Ryd( 2p) 0.00017 2.37138 73 H 8 py Ryd( 2p) 0.00017 2.37138 74 H 8 pz Ryd( 2p) 0.00014 2.35313 75 H 9 S Val( 1S) 0.70112 -0.07623 76 H 9 S Ryd( 2S) 0.00056 0.49628 77 H 9 px Ryd( 2p) 0.00014 2.35313 78 H 9 py Ryd( 2p) 0.00017 2.37138 79 H 9 pz Ryd( 2p) 0.00017 2.37138 80 C 10 S Cor( 1S) 1.99942 -10.25527 81 C 10 S Val( 2S) 1.20597 -0.52899 82 C 10 S Ryd( 3S) 0.00142 1.00831 83 C 10 S Ryd( 4S) 0.00001 4.10824 84 C 10 px Val( 2p) 1.28199 -0.31705 85 C 10 px Ryd( 3p) 0.00146 0.48999 86 C 10 py Val( 2p) 1.28199 -0.31705 87 C 10 py Ryd( 3p) 0.00146 0.48999 88 C 10 pz Val( 2p) 1.28199 -0.31705 89 C 10 pz Ryd( 3p) 0.00146 0.48999 90 C 10 dxy Ryd( 3d) 0.00094 2.23939 91 C 10 dxz Ryd( 3d) 0.00094 2.23939 92 C 10 dyz Ryd( 3d) 0.00094 2.23939 93 C 10 dx2y2 Ryd( 3d) 0.00010 1.75464 94 C 10 dz2 Ryd( 3d) 0.00010 1.75464 95 H 11 S Val( 1S) 0.70112 -0.07623 96 H 11 S Ryd( 2S) 0.00056 0.49628 97 H 11 px Ryd( 2p) 0.00014 2.35313 98 H 11 py Ryd( 2p) 0.00017 2.37138 99 H 11 pz Ryd( 2p) 0.00017 2.37138 100 H 12 S Val( 1S) 0.70112 -0.07623 101 H 12 S Ryd( 2S) 0.00056 0.49628 102 H 12 px Ryd( 2p) 0.00017 2.37138 103 H 12 py Ryd( 2p) 0.00014 2.35313 104 H 12 pz Ryd( 2p) 0.00017 2.37138 105 H 13 S Val( 1S) 0.70112 -0.07623 106 H 13 S Ryd( 2S) 0.00056 0.49628 107 H 13 px Ryd( 2p) 0.00017 2.37138 108 H 13 py Ryd( 2p) 0.00017 2.37138 109 H 13 pz Ryd( 2p) 0.00014 2.35313 110 C 14 S Cor( 1S) 1.99942 -10.25527 111 C 14 S Val( 2S) 1.20597 -0.52899 112 C 14 S Ryd( 3S) 0.00142 1.00831 113 C 14 S Ryd( 4S) 0.00001 4.10824 114 C 14 px Val( 2p) 1.28199 -0.31705 115 C 14 px Ryd( 3p) 0.00146 0.48999 116 C 14 py Val( 2p) 1.28199 -0.31705 117 C 14 py Ryd( 3p) 0.00146 0.48999 118 C 14 pz Val( 2p) 1.28199 -0.31705 119 C 14 pz Ryd( 3p) 0.00146 0.48999 120 C 14 dxy Ryd( 3d) 0.00094 2.23939 121 C 14 dxz Ryd( 3d) 0.00094 2.23939 122 C 14 dyz Ryd( 3d) 0.00094 2.23939 123 C 14 dx2y2 Ryd( 3d) 0.00010 1.75464 124 C 14 dz2 Ryd( 3d) 0.00010 1.75464 125 H 15 S Val( 1S) 0.70112 -0.07623 126 H 15 S Ryd( 2S) 0.00056 0.49628 127 H 15 px Ryd( 2p) 0.00017 2.37138 128 H 15 py Ryd( 2p) 0.00014 2.35313 129 H 15 pz Ryd( 2p) 0.00017 2.37138 130 H 16 S Val( 1S) 0.70112 -0.07623 131 H 16 S Ryd( 2S) 0.00056 0.49628 132 H 16 px Ryd( 2p) 0.00017 2.37138 133 H 16 py Ryd( 2p) 0.00017 2.37138 134 H 16 pz Ryd( 2p) 0.00014 2.35313 135 H 17 S Val( 1S) 0.70112 -0.07623 136 H 17 S Ryd( 2S) 0.00056 0.49628 137 H 17 px Ryd( 2p) 0.00014 2.35313 138 H 17 py Ryd( 2p) 0.00017 2.37138 139 H 17 pz Ryd( 2p) 0.00017 2.37138 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.66677 9.99814 3.28843 0.04667 13.33323 C 2 -1.06019 1.99942 5.05195 0.00882 7.06019 H 3 0.29783 0.00000 0.70112 0.00104 0.70217 H 4 0.29783 0.00000 0.70112 0.00104 0.70217 H 5 0.29783 0.00000 0.70112 0.00104 0.70217 C 6 -1.06019 1.99942 5.05195 0.00882 7.06019 H 7 0.29783 0.00000 0.70112 0.00104 0.70217 H 8 0.29783 0.00000 0.70112 0.00104 0.70217 H 9 0.29783 0.00000 0.70112 0.00104 0.70217 C 10 -1.06019 1.99942 5.05195 0.00882 7.06019 H 11 0.29783 0.00000 0.70112 0.00104 0.70217 H 12 0.29783 0.00000 0.70112 0.00104 0.70217 H 13 0.29783 0.00000 0.70112 0.00104 0.70217 C 14 -1.06019 1.99942 5.05195 0.00882 7.06019 H 15 0.29783 0.00000 0.70112 0.00104 0.70217 H 16 0.29783 0.00000 0.70112 0.00104 0.70217 H 17 0.29783 0.00000 0.70112 0.00104 0.70217 ======================================================================= * Total * 1.00000 17.99581 31.90970 0.09449 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90970 ( 99.7178% of 32) Natural Minimal Basis 49.90551 ( 99.8110% of 50) Natural Rydberg Basis 0.09449 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.04)3p( 2.25)3d( 0.04) C 2 [core]2S( 1.21)2p( 3.85) H 3 1S( 0.70) H 4 1S( 0.70) H 5 1S( 0.70) C 6 [core]2S( 1.21)2p( 3.85) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) C 10 [core]2S( 1.21)2p( 3.85) H 11 1S( 0.70) H 12 1S( 0.70) H 13 1S( 0.70) C 14 [core]2S( 1.21)2p( 3.85) H 15 1S( 0.70) H 16 1S( 0.70) H 17 1S( 0.70) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72319 0.27681 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72739 ( 99.148% of 32) ================== ============================ Total Lewis 49.72319 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22650 ( 0.453% of 50) Rydberg non-Lewis 0.05032 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27681 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98031) BD ( 1) P 1 - C 2 ( 40.43%) 0.6359* P 1 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 ( 59.57%) 0.7718* C 2 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 2. (1.98031) BD ( 1) P 1 - C 6 ( 40.43%) 0.6359* P 1 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 ( 59.57%) 0.7718* C 6 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 3. (1.98031) BD ( 1) P 1 - C 10 ( 40.43%) 0.6359* P 1 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 ( 59.57%) 0.7718* C 10 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 4. (1.98031) BD ( 1) P 1 - C 14 ( 40.43%) 0.6359* P 1 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 ( 59.57%) 0.7718* C 14 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 5. (1.98385) BD ( 1) C 2 - H 3 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 6. (1.98385) BD ( 1) C 2 - H 4 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 7. (1.98385) BD ( 1) C 2 - H 5 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 8. (1.98385) BD ( 1) C 6 - H 7 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 9. (1.98385) BD ( 1) C 6 - H 8 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 10. (1.98385) BD ( 1) C 6 - H 9 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 11. (1.98385) BD ( 1) C 10 - H 11 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 12. (1.98385) BD ( 1) C 10 - H 12 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 13. (1.98385) BD ( 1) C 10 - H 13 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 14. (1.98385) BD ( 1) C 14 - H 15 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 15. (1.98385) BD ( 1) C 14 - H 16 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 16. (1.98385) BD ( 1) C 14 - H 17 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 17. (2.00000) CR ( 1) P 1 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 18. (1.99865) CR ( 2) P 1 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 19. (1.99983) CR ( 3) P 1 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 20. (1.99983) CR ( 4) P 1 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 21. (1.99983) CR ( 5) P 1 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 22. (1.99942) CR ( 1) C 2 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 23. (1.99942) CR ( 1) C 6 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 24. (1.99942) CR ( 1) C 10 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 25. (1.99942) CR ( 1) C 14 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 26. (0.00546) RY*( 1) P 1 s( 0.00%)p 1.00( 2.60%)d37.42( 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 -0.1059 -0.1217 0.9869 0.0000 0.0000 0.0000 0.0000 27. (0.00546) RY*( 2) P 1 s( 0.00%)p 1.00( 2.60%)d37.42( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1217 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 28. (0.00546) RY*( 3) P 1 s( 0.00%)p 1.00( 2.60%)d37.42( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 29. (0.00449) RY*( 4) P 1 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 30. (0.00449) RY*( 5) P 1 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 31. (0.00204) RY*( 6) P 1 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 32. (0.00048) RY*( 7) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.1211 0.0000 0.0000 0.0000 0.0000 33. (0.00048) RY*( 8) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 34. (0.00048) RY*( 9) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 0.0000 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00114) RY*( 1) C 2 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0962 0.0962 0.0962 0.0000 0.0000 37. (0.00094) RY*( 2) C 2 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 0.1783 -0.1752 0.1433 0.0021 38. (0.00094) RY*( 3) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 -0.1047 0.0021 -0.1433 39. (0.00016) RY*( 4) C 2 s( 23.39%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4803 0.0477 0.0164 -0.4342 0.0164 -0.4342 0.0164 -0.4342 0.2580 0.2580 0.2580 0.0000 0.0000 40. (0.00001) RY*( 5) C 2 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 41. (0.00001) RY*( 6) C 2 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 42. (0.00001) RY*( 7) C 2 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 43. (0.00001) RY*( 8) C 2 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 44. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 45. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 46. (0.00059) RY*( 1) H 3 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 -0.0989 -0.1670 47. (0.00007) RY*( 2) H 3 s( 4.57%)p20.90( 95.43%) 48. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 50. (0.00059) RY*( 1) H 4 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1670 -0.0989 -0.0989 51. (0.00007) RY*( 2) H 4 s( 4.57%)p20.90( 95.43%) 52. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 54. (0.00059) RY*( 1) H 5 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 -0.1670 -0.0989 55. (0.00007) RY*( 2) H 5 s( 4.57%)p20.90( 95.43%) 56. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 58. (0.00114) RY*( 1) C 6 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0962 -0.0962 -0.0962 0.0000 0.0000 59. (0.00094) RY*( 2) C 6 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 0.1783 -0.1752 -0.1433 -0.0021 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 0.1047 0.0021 -0.1433 61. (0.00016) RY*( 4) C 6 s( 23.39%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4803 0.0477 -0.0164 0.4342 -0.0164 0.4342 0.0164 -0.4342 0.2580 -0.2580 -0.2580 0.0000 0.0000 62. (0.00001) RY*( 5) C 6 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 63. (0.00001) RY*( 6) C 6 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 64. (0.00001) RY*( 7) C 6 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 65. (0.00001) RY*( 8) C 6 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 66. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 67. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 68. (0.00059) RY*( 1) H 7 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 0.1670 -0.0989 69. (0.00007) RY*( 2) H 7 s( 4.57%)p20.90( 95.43%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00059) RY*( 1) H 8 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 0.0989 -0.1670 73. (0.00007) RY*( 2) H 8 s( 4.57%)p20.90( 95.43%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00059) RY*( 1) H 9 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1670 0.0989 -0.0989 77. (0.00007) RY*( 2) H 9 s( 4.57%)p20.90( 95.43%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00114) RY*( 1) C 10 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0962 0.0962 -0.0962 0.0000 0.0000 81. (0.00094) RY*( 2) C 10 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 0.1783 0.1752 0.1433 0.0021 82. (0.00094) RY*( 3) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 -0.1047 -0.0021 0.1433 83. (0.00016) RY*( 4) C 10 s( 23.39%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4803 0.0477 -0.0164 0.4342 0.0164 -0.4342 -0.0164 0.4342 -0.2580 0.2580 -0.2580 0.0000 0.0000 84. (0.00001) RY*( 5) C 10 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 85. (0.00001) RY*( 6) C 10 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 86. (0.00001) RY*( 7) C 10 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 87. (0.00001) RY*( 8) C 10 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 88. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 89. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 90. (0.00059) RY*( 1) H 11 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1670 -0.0989 0.0989 91. (0.00007) RY*( 2) H 11 s( 4.57%)p20.90( 95.43%) 92. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 94. (0.00059) RY*( 1) H 12 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 -0.1670 0.0989 95. (0.00007) RY*( 2) H 12 s( 4.57%)p20.90( 95.43%) 96. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 98. (0.00059) RY*( 1) H 13 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 -0.0989 0.1670 99. (0.00007) RY*( 2) H 13 s( 4.57%)p20.90( 95.43%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 102. (0.00114) RY*( 1) C 14 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0962 -0.0962 0.0962 0.0000 0.0000 103. (0.00094) RY*( 2) C 14 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 0.1783 0.1752 -0.1433 -0.0021 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 0.1047 -0.0021 0.1433 105. (0.00016) RY*( 4) C 14 s( 23.39%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4803 0.0477 0.0164 -0.4342 -0.0164 0.4342 -0.0164 0.4342 -0.2580 -0.2580 0.2580 0.0000 0.0000 106. (0.00001) RY*( 5) C 14 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 107. (0.00001) RY*( 6) C 14 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 108. (0.00001) RY*( 7) C 14 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 109. (0.00001) RY*( 8) C 14 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 110. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 111. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 112. (0.00059) RY*( 1) H 15 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 0.1670 0.0989 113. (0.00007) RY*( 2) H 15 s( 4.57%)p20.90( 95.43%) 114. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 116. (0.00059) RY*( 1) H 16 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 0.0989 0.1670 117. (0.00007) RY*( 2) H 16 s( 4.57%)p20.90( 95.43%) 118. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00059) RY*( 1) H 17 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1670 0.0989 0.0989 121. (0.00007) RY*( 2) H 17 s( 4.57%)p20.90( 95.43%) 122. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 123. (0.00000) RY*( 4) H 17 s( 0.23%)p99.99( 99.77%) 124. (0.04344) BD*( 1) P 1 - C 2 ( 59.57%) 0.7718* P 1 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 ( 40.43%) -0.6359* C 2 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 125. (0.04344) BD*( 1) P 1 - C 6 ( 59.57%) 0.7718* P 1 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 ( 40.43%) -0.6359* C 6 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 126. (0.04344) BD*( 1) P 1 - C 10 ( 59.57%) 0.7718* P 1 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 ( 40.43%) -0.6359* C 10 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 127. (0.04344) BD*( 1) P 1 - C 14 ( 59.57%) 0.7718* P 1 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 ( 40.43%) -0.6359* C 14 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 128. (0.00439) BD*( 1) C 2 - H 3 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 129. (0.00439) BD*( 1) C 2 - H 4 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 130. (0.00439) BD*( 1) C 2 - H 5 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 131. (0.00439) BD*( 1) C 6 - H 7 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 132. (0.00439) BD*( 1) C 6 - H 8 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 133. (0.00439) BD*( 1) C 6 - H 9 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 134. (0.00439) BD*( 1) C 10 - H 11 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 135. (0.00439) BD*( 1) C 10 - H 12 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 136. (0.00439) BD*( 1) C 10 - H 13 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 137. (0.00439) BD*( 1) C 14 - H 15 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 138. (0.00439) BD*( 1) C 14 - H 16 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 139. (0.00439) BD*( 1) C 14 - H 17 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 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 ======================================================================================== 5. BD ( 1) C 2 - H 3 124.8 45.0 123.8 45.0 1.0 -- -- -- 6. BD ( 1) C 2 - H 4 54.5 134.5 54.0 133.4 1.0 -- -- -- 7. BD ( 1) C 2 - H 5 54.5 315.5 54.0 316.6 1.0 -- -- -- 8. BD ( 1) C 6 - H 7 54.5 135.5 54.0 136.6 1.0 -- -- -- 9. BD ( 1) C 6 - H 8 124.8 225.0 123.8 225.0 1.0 -- -- -- 10. BD ( 1) C 6 - H 9 54.5 314.5 54.0 313.4 1.0 -- -- -- 11. BD ( 1) C 10 - H 11 125.5 45.5 126.0 46.6 1.0 -- -- -- 12. BD ( 1) C 10 - H 12 125.5 224.5 126.0 223.4 1.0 -- -- -- 13. BD ( 1) C 10 - H 13 55.2 135.0 56.2 135.0 1.0 -- -- -- 14. BD ( 1) C 14 - H 15 125.5 44.5 126.0 43.4 1.0 -- -- -- 15. BD ( 1) C 14 - H 16 55.2 315.0 56.2 315.0 1.0 -- -- -- 16. BD ( 1) C 14 - H 17 125.5 225.5 126.0 226.6 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - C 2 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /132. BD*( 1) C 6 - H 8 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /135. BD*( 1) C 10 - H 12 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /139. BD*( 1) C 14 - H 17 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /128. BD*( 1) C 2 - H 3 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /134. BD*( 1) C 10 - H 11 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /137. BD*( 1) C 14 - H 15 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /130. BD*( 1) C 2 - H 5 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /133. BD*( 1) C 6 - H 9 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /138. BD*( 1) C 14 - H 16 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /129. BD*( 1) C 2 - H 4 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /131. BD*( 1) C 6 - H 7 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /136. BD*( 1) C 10 - H 13 1.20 1.06 0.032 5. BD ( 1) C 2 - H 3 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 6. BD ( 1) C 2 - H 4 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 7. BD ( 1) C 2 - H 5 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 8. BD ( 1) C 6 - H 7 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 9. BD ( 1) C 6 - H 8 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 10. BD ( 1) C 6 - H 9 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 11. BD ( 1) C 10 - H 11 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 12. BD ( 1) C 10 - H 12 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 13. BD ( 1) C 10 - H 13 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 14. BD ( 1) C 14 - H 15 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 15. BD ( 1) C 14 - H 16 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 16. BD ( 1) C 14 - H 17 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 18. CR ( 2) P 1 /124. BD*( 1) P 1 - C 2 0.70 7.50 0.066 18. CR ( 2) P 1 /125. BD*( 1) P 1 - C 6 0.70 7.50 0.066 18. CR ( 2) P 1 /126. BD*( 1) P 1 - C 10 0.70 7.50 0.066 18. CR ( 2) P 1 /127. BD*( 1) P 1 - C 14 0.70 7.50 0.066 22. CR ( 1) C 2 / 46. RY*( 1) H 3 0.56 10.82 0.069 22. CR ( 1) C 2 / 50. RY*( 1) H 4 0.56 10.82 0.069 22. CR ( 1) C 2 / 54. RY*( 1) H 5 0.56 10.82 0.069 23. CR ( 1) C 6 / 68. RY*( 1) H 7 0.56 10.82 0.069 23. CR ( 1) C 6 / 72. RY*( 1) H 8 0.56 10.82 0.069 23. CR ( 1) C 6 / 76. RY*( 1) H 9 0.56 10.82 0.069 24. CR ( 1) C 10 / 90. RY*( 1) H 11 0.56 10.82 0.069 24. CR ( 1) C 10 / 94. RY*( 1) H 12 0.56 10.82 0.069 24. CR ( 1) C 10 / 98. RY*( 1) H 13 0.56 10.82 0.069 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.56 10.82 0.069 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.56 10.82 0.069 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.56 10.82 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) P 1 - C 2 1.98031 -0.78615 125(g),126(g),127(g),132(v) 135(v),139(v) 2. BD ( 1) P 1 - C 6 1.98031 -0.78615 124(g),126(g),127(g),128(v) 134(v),137(v) 3. BD ( 1) P 1 - C 10 1.98031 -0.78615 124(g),125(g),127(g),130(v) 133(v),138(v) 4. BD ( 1) P 1 - C 14 1.98031 -0.78615 124(g),125(g),126(g),129(v) 131(v),136(v) 5. BD ( 1) C 2 - H 3 1.98385 -0.69147 125(v) 6. BD ( 1) C 2 - H 4 1.98385 -0.69147 127(v) 7. BD ( 1) C 2 - H 5 1.98385 -0.69147 126(v) 8. BD ( 1) C 6 - H 7 1.98385 -0.69147 127(v) 9. BD ( 1) C 6 - H 8 1.98385 -0.69147 124(v) 10. BD ( 1) C 6 - H 9 1.98385 -0.69147 126(v) 11. BD ( 1) C 10 - H 11 1.98385 -0.69147 125(v) 12. BD ( 1) C 10 - H 12 1.98385 -0.69147 124(v) 13. BD ( 1) C 10 - H 13 1.98385 -0.69147 127(v) 14. BD ( 1) C 14 - H 15 1.98385 -0.69147 125(v) 15. BD ( 1) C 14 - H 16 1.98385 -0.69147 126(v) 16. BD ( 1) C 14 - H 17 1.98385 -0.69147 124(v) 17. CR ( 1) P 1 2.00000 -76.49160 18. CR ( 2) P 1 1.99865 -7.46622 124(g),125(g),126(g),127(g) 19. CR ( 3) P 1 1.99983 -4.96015 20. CR ( 4) P 1 1.99983 -4.96015 21. CR ( 5) P 1 1.99983 -4.96015 22. CR ( 1) C 2 1.99942 -10.25525 46(v),50(v),54(v) 23. CR ( 1) C 6 1.99942 -10.25525 68(v),72(v),76(v) 24. CR ( 1) C 10 1.99942 -10.25525 90(v),94(v),98(v) 25. CR ( 1) C 14 1.99942 -10.25525 112(v),116(v),120(v) 26. RY*( 1) P 1 0.00546 0.85504 27. RY*( 2) P 1 0.00546 0.85504 28. RY*( 3) P 1 0.00546 0.85504 29. RY*( 4) P 1 0.00449 0.65134 30. RY*( 5) P 1 0.00449 0.65134 31. RY*( 6) P 1 0.00204 0.50080 32. RY*( 7) P 1 0.00048 0.22987 33. RY*( 8) P 1 0.00048 0.22987 34. RY*( 9) P 1 0.00048 0.22987 35. RY*( 10) P 1 0.00000 3.25270 36. RY*( 1) C 2 0.00114 0.96571 37. RY*( 2) C 2 0.00094 0.65364 38. RY*( 3) C 2 0.00094 0.65364 39. RY*( 4) C 2 0.00016 0.83832 40. RY*( 5) C 2 0.00001 4.05539 41. RY*( 6) C 2 0.00001 2.03308 42. RY*( 7) C 2 0.00001 2.04856 43. RY*( 8) C 2 0.00001 2.05974 44. RY*( 9) C 2 0.00001 1.74783 45. RY*( 10) C 2 0.00001 1.74779 46. RY*( 1) H 3 0.00059 0.56851 47. RY*( 2) H 3 0.00007 2.06283 48. RY*( 3) H 3 0.00005 2.14041 49. RY*( 4) H 3 0.00000 2.81568 50. RY*( 1) H 4 0.00059 0.56851 51. RY*( 2) H 4 0.00007 2.06283 52. RY*( 3) H 4 0.00005 2.14041 53. RY*( 4) H 4 0.00000 2.81568 54. RY*( 1) H 5 0.00059 0.56851 55. RY*( 2) H 5 0.00007 2.06283 56. RY*( 3) H 5 0.00005 2.14041 57. RY*( 4) H 5 0.00000 2.81568 58. RY*( 1) C 6 0.00114 0.96571 59. RY*( 2) C 6 0.00094 0.65364 60. RY*( 3) C 6 0.00094 0.65364 61. RY*( 4) C 6 0.00016 0.83832 62. RY*( 5) C 6 0.00001 4.05539 63. RY*( 6) C 6 0.00001 2.03308 64. RY*( 7) C 6 0.00001 2.04856 65. RY*( 8) C 6 0.00001 2.05974 66. RY*( 9) C 6 0.00001 1.74783 67. RY*( 10) C 6 0.00001 1.74779 68. RY*( 1) H 7 0.00059 0.56851 69. RY*( 2) H 7 0.00007 2.06283 70. RY*( 3) H 7 0.00005 2.14041 71. RY*( 4) H 7 0.00000 2.81568 72. RY*( 1) H 8 0.00059 0.56851 73. RY*( 2) H 8 0.00007 2.06283 74. RY*( 3) H 8 0.00005 2.14041 75. RY*( 4) H 8 0.00000 2.81568 76. RY*( 1) H 9 0.00059 0.56851 77. RY*( 2) H 9 0.00007 2.06283 78. RY*( 3) H 9 0.00005 2.14041 79. RY*( 4) H 9 0.00000 2.81568 80. RY*( 1) C 10 0.00114 0.96571 81. RY*( 2) C 10 0.00094 0.65364 82. RY*( 3) C 10 0.00094 0.65364 83. RY*( 4) C 10 0.00016 0.83832 84. RY*( 5) C 10 0.00001 4.05539 85. RY*( 6) C 10 0.00001 2.03308 86. RY*( 7) C 10 0.00001 2.04856 87. RY*( 8) C 10 0.00001 2.05974 88. RY*( 9) C 10 0.00001 1.74783 89. RY*( 10) C 10 0.00001 1.74779 90. RY*( 1) H 11 0.00059 0.56851 91. RY*( 2) H 11 0.00007 2.06283 92. RY*( 3) H 11 0.00005 2.14041 93. RY*( 4) H 11 0.00000 2.81568 94. RY*( 1) H 12 0.00059 0.56851 95. RY*( 2) H 12 0.00007 2.06283 96. RY*( 3) H 12 0.00005 2.14041 97. RY*( 4) H 12 0.00000 2.81568 98. RY*( 1) H 13 0.00059 0.56851 99. RY*( 2) H 13 0.00007 2.06283 100. RY*( 3) H 13 0.00005 2.14041 101. RY*( 4) H 13 0.00000 2.81568 102. RY*( 1) C 14 0.00114 0.96571 103. RY*( 2) C 14 0.00094 0.65364 104. RY*( 3) C 14 0.00094 0.65364 105. RY*( 4) C 14 0.00016 0.83832 106. RY*( 5) C 14 0.00001 4.05539 107. RY*( 6) C 14 0.00001 2.03308 108. RY*( 7) C 14 0.00001 2.04856 109. RY*( 8) C 14 0.00001 2.05974 110. RY*( 9) C 14 0.00001 1.74783 111. RY*( 10) C 14 0.00001 1.74779 112. RY*( 1) H 15 0.00059 0.56851 113. RY*( 2) H 15 0.00007 2.06283 114. RY*( 3) H 15 0.00005 2.14041 115. RY*( 4) H 15 0.00000 2.81568 116. RY*( 1) H 16 0.00059 0.56851 117. RY*( 2) H 16 0.00007 2.06283 118. RY*( 3) H 16 0.00005 2.14041 119. RY*( 4) H 16 0.00000 2.81568 120. RY*( 1) H 17 0.00059 0.56851 121. RY*( 2) H 17 0.00007 2.06283 122. RY*( 3) H 17 0.00005 2.14041 123. RY*( 4) H 17 0.00000 2.81568 124. BD*( 1) P 1 - C 2 0.04344 0.03226 125. BD*( 1) P 1 - C 6 0.04344 0.03226 126. BD*( 1) P 1 - C 10 0.04344 0.03226 127. BD*( 1) P 1 - C 14 0.04344 0.03226 128. BD*( 1) C 2 - H 3 0.00439 0.27762 129. BD*( 1) C 2 - H 4 0.00439 0.27762 130. BD*( 1) C 2 - H 5 0.00439 0.27762 131. BD*( 1) C 6 - H 7 0.00439 0.27762 132. BD*( 1) C 6 - H 8 0.00439 0.27762 133. BD*( 1) C 6 - H 9 0.00439 0.27762 134. BD*( 1) C 10 - H 11 0.00439 0.27762 135. BD*( 1) C 10 - H 12 0.00439 0.27762 136. BD*( 1) C 10 - H 13 0.00439 0.27762 137. BD*( 1) C 14 - H 15 0.00439 0.27762 138. BD*( 1) C 14 - H 16 0.00439 0.27762 139. BD*( 1) C 14 - H 17 0.00439 0.27762 ------------------------------- Total Lewis 49.72319 ( 99.4464%) Valence non-Lewis 0.22650 ( 0.4530%) Rydberg non-Lewis 0.05032 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0024 -0.0023 -0.0009 50.5667 50.5667 50.5667 Low frequencies --- 185.8154 210.8026 210.8026 Diagonal vibrational polarizability: 3.5441227 3.5441226 3.5441227 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 -- 185.8154 210.7465 210.7465 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 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 -0.02 3 1 0.20 -0.20 0.00 -0.29 0.29 -0.01 0.07 -0.06 -0.04 4 1 0.00 0.20 -0.20 -0.01 -0.27 0.27 0.02 0.08 -0.08 5 1 -0.20 0.00 0.20 0.28 0.02 -0.28 -0.04 0.01 0.04 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.02 7 1 0.20 0.00 0.20 0.28 0.02 0.28 -0.04 0.01 -0.04 8 1 -0.20 0.20 0.00 -0.29 0.29 0.01 0.07 -0.06 0.04 9 1 0.00 -0.20 -0.20 -0.01 -0.27 -0.27 0.02 0.08 0.08 10 6 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.00 11 1 0.00 0.20 0.20 0.01 0.04 0.04 -0.02 0.28 0.28 12 1 0.20 0.00 -0.20 0.08 -0.02 -0.08 0.27 -0.01 -0.27 13 1 -0.20 -0.20 0.00 -0.06 -0.07 -0.04 -0.29 -0.29 0.01 14 6 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 15 1 -0.20 0.00 -0.20 0.08 -0.02 0.08 0.27 -0.01 0.27 16 1 0.20 0.20 0.00 -0.06 -0.07 0.04 -0.29 -0.29 -0.01 17 1 0.00 -0.20 0.20 0.01 0.04 -0.04 -0.02 0.28 -0.28 4 5 6 T1 E E Frequencies -- 210.7465 226.7355 226.7355 Red. masses -- 1.0255 2.3525 2.3525 Frc consts -- 0.0268 0.0713 0.0713 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 -0.07 -0.07 0.14 -0.12 0.12 0.00 3 1 0.19 -0.19 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 4 1 -0.03 0.21 -0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.09 5 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 -0.09 0.25 0.09 6 6 0.01 -0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 7 1 0.21 -0.03 0.21 0.15 0.15 0.15 0.09 -0.25 0.09 8 1 -0.18 0.18 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 9 1 0.03 -0.21 -0.21 0.15 0.15 0.15 0.25 -0.09 -0.09 10 6 -0.01 -0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 11 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.09 12 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 0.09 0.25 -0.09 13 1 0.18 0.18 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 14 6 0.01 0.01 0.00 -0.07 0.07 -0.14 -0.12 -0.12 0.00 15 1 0.21 0.03 0.21 -0.15 0.15 -0.15 -0.09 -0.25 -0.09 16 1 -0.19 -0.19 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 17 1 0.03 0.22 -0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.09 7 8 9 T2 T2 T2 Frequencies -- 269.8579 269.8579 269.8579 Red. masses -- 2.4723 2.4723 2.4723 Frc consts -- 0.1061 0.1061 0.1061 IR Inten -- 1.7991 1.7991 1.7991 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.01 0.13 0.09 0.09 -0.01 0.09 -0.09 0.00 2 6 0.10 0.10 -0.04 0.03 0.02 0.14 -0.11 0.11 0.01 3 1 0.01 0.01 -0.23 0.11 0.09 0.29 -0.18 0.19 0.01 4 1 0.19 0.19 -0.05 -0.04 -0.06 0.15 -0.32 0.04 -0.13 5 1 0.19 0.19 -0.05 -0.05 -0.07 0.14 -0.05 0.31 0.14 6 6 -0.10 -0.10 -0.06 0.05 0.04 -0.13 -0.10 0.11 -0.01 7 1 -0.20 -0.20 -0.07 -0.02 -0.04 -0.13 -0.05 0.31 -0.14 8 1 0.01 0.01 -0.27 0.11 0.09 -0.25 -0.18 0.19 -0.01 9 1 -0.20 -0.20 -0.07 -0.01 -0.03 -0.14 -0.31 0.04 0.13 10 6 0.09 -0.11 -0.05 -0.12 -0.10 0.00 0.03 -0.04 0.14 11 1 0.17 -0.20 -0.07 -0.33 -0.03 -0.14 -0.05 0.04 0.14 12 1 0.19 -0.22 -0.05 -0.06 -0.30 0.14 -0.04 0.03 0.15 13 1 -0.01 -0.02 -0.25 -0.19 -0.18 0.01 0.09 -0.11 0.27 14 6 -0.11 0.09 -0.05 -0.10 -0.11 0.01 0.03 -0.04 -0.14 15 1 -0.20 0.17 -0.07 -0.03 -0.33 -0.13 -0.04 0.02 -0.15 16 1 -0.02 -0.01 -0.25 -0.19 -0.18 0.03 0.09 -0.11 -0.27 17 1 -0.22 0.19 -0.05 -0.29 -0.06 0.15 -0.05 0.04 -0.14 10 11 12 A1 T2 T2 Frequencies -- 614.2589 760.2819 760.2819 Red. masses -- 3.8952 3.6102 3.6102 Frc consts -- 0.8659 1.2295 1.2295 IR Inten -- 0.0000 4.3762 4.3762 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.13 0.12 0.03 -0.13 0.13 0.01 2 6 -0.15 -0.15 -0.15 -0.16 -0.16 -0.19 -0.04 0.03 0.00 3 1 -0.14 -0.14 -0.14 -0.11 -0.11 -0.07 0.06 -0.07 -0.01 4 1 -0.14 -0.14 -0.14 -0.22 -0.23 -0.18 0.18 0.09 0.16 5 1 -0.14 -0.14 -0.14 -0.23 -0.21 -0.18 -0.09 -0.19 -0.16 6 6 0.15 0.15 -0.15 -0.12 -0.12 0.16 -0.03 0.04 0.00 7 1 0.14 0.14 -0.14 -0.23 -0.21 0.14 -0.09 -0.19 0.16 8 1 0.14 0.14 -0.14 -0.03 -0.03 -0.02 0.07 -0.06 -0.01 9 1 0.14 0.14 -0.14 -0.21 -0.23 0.15 0.19 0.09 -0.16 10 6 0.15 -0.15 0.15 0.01 0.06 -0.01 0.14 -0.14 0.18 11 1 0.14 -0.14 0.14 -0.19 0.09 -0.17 0.21 -0.23 0.16 12 1 0.14 -0.14 0.14 0.09 -0.18 0.14 0.23 -0.21 0.16 13 1 0.14 -0.14 0.14 -0.10 -0.03 -0.05 0.06 -0.06 0.02 14 6 -0.15 0.15 0.15 0.05 0.02 -0.01 0.15 -0.15 -0.18 15 1 -0.14 0.14 0.14 0.09 -0.18 -0.17 0.23 -0.22 -0.17 16 1 -0.14 0.14 0.14 -0.03 -0.10 -0.05 0.08 -0.08 -0.04 17 1 -0.14 0.14 0.14 -0.18 0.09 0.14 0.21 -0.23 -0.17 13 14 15 T2 T1 T1 Frequencies -- 760.2819 830.4907 830.4907 Red. masses -- 3.6102 1.1719 1.1719 Frc consts -- 1.2295 0.4762 0.4762 IR Inten -- 4.3762 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.02 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 -0.10 -0.05 0.04 -0.02 -0.02 0.02 0.04 -0.06 3 1 -0.22 -0.21 -0.27 -0.01 0.12 0.09 0.23 0.20 0.33 4 1 0.01 0.03 -0.08 -0.21 -0.12 -0.15 -0.12 -0.20 0.04 5 1 0.04 0.02 -0.06 0.01 0.12 0.15 -0.23 -0.21 -0.04 6 6 0.15 0.15 -0.10 0.04 -0.02 0.02 0.02 0.04 0.06 7 1 0.04 0.06 -0.13 0.01 0.12 -0.15 -0.23 -0.21 0.04 8 1 0.23 0.24 -0.28 -0.01 0.12 -0.09 0.23 0.20 -0.33 9 1 0.05 0.04 -0.12 -0.21 -0.12 0.15 -0.12 -0.20 -0.04 10 6 -0.13 0.12 -0.08 -0.04 0.02 0.06 -0.02 -0.04 -0.02 11 1 0.00 0.00 -0.08 0.21 -0.23 0.04 0.12 -0.01 0.15 12 1 -0.03 0.06 -0.13 0.20 -0.12 -0.04 -0.12 0.21 -0.15 13 1 -0.22 0.24 -0.28 -0.20 0.23 -0.33 0.12 0.01 0.09 14 6 0.11 -0.13 -0.07 -0.04 0.02 -0.06 -0.02 -0.04 0.02 15 1 -0.02 0.02 -0.07 0.20 -0.12 0.04 -0.12 0.21 0.15 16 1 0.23 -0.21 -0.28 -0.20 0.23 0.33 0.12 0.01 -0.09 17 1 0.04 -0.01 -0.12 0.21 -0.23 -0.04 0.12 -0.01 -0.15 16 17 18 T1 E E Frequencies -- 830.4907 976.9764 976.9764 Red. masses -- 1.1719 1.2966 1.2966 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 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.04 0.00 -0.06 0.06 0.00 -0.03 -0.03 0.07 3 1 -0.11 0.11 0.00 0.10 -0.10 0.00 -0.19 -0.19 -0.26 4 1 -0.24 -0.11 -0.21 0.23 0.11 0.22 0.13 0.18 0.01 5 1 0.11 0.24 0.21 -0.11 -0.23 -0.22 0.18 0.13 0.01 6 6 -0.04 0.04 0.00 0.06 -0.06 0.00 0.03 0.03 0.07 7 1 -0.11 -0.24 0.21 0.11 0.23 -0.22 -0.18 -0.13 0.01 8 1 0.11 -0.11 0.00 -0.10 0.10 0.00 0.19 0.19 -0.26 9 1 0.24 0.11 -0.21 -0.23 -0.11 0.22 -0.13 -0.18 0.01 10 6 0.04 0.04 0.00 0.06 0.06 0.00 0.03 -0.03 -0.07 11 1 -0.24 0.11 -0.21 -0.23 0.11 -0.22 -0.13 0.18 -0.01 12 1 0.11 -0.24 0.21 0.11 -0.23 0.22 -0.18 0.13 -0.01 13 1 -0.11 -0.11 0.00 -0.10 -0.10 0.00 0.19 -0.19 0.26 14 6 -0.04 -0.04 0.00 -0.06 -0.06 0.00 -0.03 0.03 -0.07 15 1 -0.11 0.24 0.21 -0.11 0.23 0.22 0.18 -0.13 -0.01 16 1 0.11 0.11 0.00 0.10 0.10 0.00 -0.19 0.19 0.26 17 1 0.24 -0.11 -0.21 0.23 -0.11 -0.22 0.13 -0.18 -0.01 19 20 21 T2 T2 T2 Frequencies -- 1013.2093 1013.2093 1013.2093 Red. masses -- 1.5965 1.5965 1.5965 Frc consts -- 0.9656 0.9656 0.9656 IR Inten -- 77.6382 77.6382 77.6382 Atom AN X Y Z X Y Z X Y Z 1 15 -0.07 0.07 0.00 -0.03 -0.03 0.08 0.06 0.06 0.05 2 6 0.07 -0.07 0.00 0.04 0.04 -0.08 -0.02 -0.02 -0.01 3 1 -0.14 0.14 0.00 0.22 0.22 0.30 -0.05 -0.05 -0.07 4 1 -0.27 -0.13 -0.27 -0.15 -0.24 0.01 -0.02 -0.01 -0.03 5 1 0.12 0.26 0.27 -0.24 -0.16 0.00 -0.01 -0.03 -0.03 6 6 0.07 -0.07 0.00 0.00 0.00 -0.05 -0.05 -0.04 -0.07 7 1 0.13 0.27 -0.27 0.12 0.10 -0.02 0.20 0.12 0.02 8 1 -0.14 0.14 0.00 -0.07 -0.07 0.09 -0.22 -0.22 0.30 9 1 -0.26 -0.12 0.27 0.10 0.13 -0.03 0.13 0.20 0.02 10 6 0.04 -0.04 -0.03 0.05 0.02 -0.07 -0.05 -0.07 -0.04 11 1 -0.06 0.12 0.03 -0.26 0.24 -0.14 0.16 -0.01 0.23 12 1 -0.12 0.06 0.03 -0.12 -0.01 0.12 -0.21 0.30 -0.24 13 1 0.16 -0.16 0.21 0.07 -0.21 0.20 0.20 0.04 0.11 14 6 0.04 -0.04 0.03 0.02 0.06 -0.07 -0.07 -0.05 -0.04 15 1 -0.11 0.06 -0.03 0.25 -0.26 -0.14 0.00 0.16 0.23 16 1 0.15 -0.15 -0.21 -0.22 0.08 0.20 0.04 0.21 0.12 17 1 -0.05 0.11 -0.03 0.00 -0.12 0.13 0.31 -0.21 -0.24 22 23 24 T2 T2 T2 Frequencies -- 1364.4870 1364.4870 1364.4870 Red. masses -- 1.2026 1.2026 1.2026 Frc consts -- 1.3192 1.3192 1.3192 IR Inten -- 21.0359 21.0359 21.0359 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.01 0.05 0.06 0.05 -0.04 -0.04 -0.04 3 1 -0.04 0.00 -0.05 -0.14 -0.15 -0.34 0.11 0.11 0.24 4 1 -0.05 -0.02 -0.03 -0.34 -0.16 -0.14 0.24 0.09 0.12 5 1 -0.03 -0.05 -0.01 -0.16 -0.34 -0.14 0.09 0.24 0.12 6 6 0.01 0.00 -0.01 0.05 0.06 -0.05 0.04 0.04 -0.04 7 1 -0.03 -0.05 0.01 -0.16 -0.34 0.14 -0.09 -0.25 0.12 8 1 -0.04 0.00 0.05 -0.14 -0.15 0.34 -0.11 -0.11 0.24 9 1 -0.05 -0.02 0.03 -0.34 -0.16 0.14 -0.25 -0.09 0.12 10 6 0.06 -0.05 0.05 0.00 0.01 -0.01 -0.04 0.04 -0.04 11 1 -0.34 0.16 -0.14 0.05 -0.03 0.01 0.25 -0.09 0.12 12 1 -0.16 0.34 -0.14 0.02 -0.05 0.03 0.09 -0.25 0.12 13 1 -0.15 0.14 -0.34 0.00 -0.04 0.05 0.11 -0.11 0.24 14 6 0.06 -0.05 -0.05 0.00 0.01 0.01 0.04 -0.04 -0.04 15 1 -0.16 0.34 0.14 0.02 -0.05 -0.03 -0.09 0.24 0.12 16 1 -0.15 0.14 0.34 0.00 -0.04 -0.05 -0.11 0.11 0.24 17 1 -0.34 0.16 0.14 0.05 -0.03 -0.01 -0.24 0.09 0.12 25 26 27 A1 T1 T1 Frequencies -- 1386.4644 1456.6307 1456.6307 Red. masses -- 1.1858 1.0483 1.0483 Frc consts -- 1.3430 1.3105 1.3105 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.04 0.04 0.02 0.00 -0.02 0.00 0.02 -0.02 3 1 -0.11 -0.11 -0.24 -0.18 0.07 -0.14 0.08 -0.19 -0.14 4 1 -0.24 -0.11 -0.11 0.14 -0.08 0.19 0.00 -0.26 0.25 5 1 -0.11 -0.24 -0.11 -0.26 0.00 0.26 -0.07 0.14 0.18 6 6 -0.04 -0.04 0.04 0.02 0.00 0.02 0.00 0.02 0.02 7 1 0.11 0.24 -0.11 -0.26 0.00 -0.26 -0.07 0.14 -0.18 8 1 0.11 0.11 -0.24 -0.18 0.07 0.14 0.07 -0.18 0.14 9 1 0.24 0.11 -0.11 0.14 -0.08 -0.19 0.00 -0.25 -0.25 10 6 -0.04 0.04 -0.04 -0.02 0.00 0.02 0.00 -0.02 -0.02 11 1 0.24 -0.11 0.11 -0.14 -0.07 -0.18 0.00 0.26 0.26 12 1 0.11 -0.24 0.11 0.25 0.00 -0.25 -0.08 -0.14 0.19 13 1 0.11 -0.11 0.24 0.18 0.08 0.14 0.07 0.18 -0.14 14 6 0.04 -0.04 -0.04 -0.02 0.00 -0.02 0.00 -0.02 0.02 15 1 -0.11 0.24 0.11 0.25 0.00 0.25 -0.08 -0.14 -0.19 16 1 -0.11 0.11 0.24 0.18 0.08 -0.14 0.07 0.18 0.14 17 1 -0.24 0.11 0.11 -0.14 -0.07 0.18 0.00 0.26 -0.26 28 29 30 T1 E E Frequencies -- 1456.6307 1463.5935 1463.5935 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 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 0.02 -0.02 0.00 -0.01 -0.01 0.02 3 1 0.26 -0.25 0.00 -0.25 0.25 0.00 0.07 0.07 0.17 4 1 -0.14 -0.18 0.07 0.15 0.18 -0.07 -0.08 0.19 -0.25 5 1 0.18 0.14 -0.08 -0.19 -0.14 0.07 0.19 -0.08 -0.25 6 6 0.02 -0.02 0.00 -0.02 0.02 0.00 0.01 0.01 0.02 7 1 -0.18 -0.14 -0.07 0.19 0.14 0.07 -0.19 0.08 -0.25 8 1 -0.26 0.26 0.00 0.25 -0.25 0.00 -0.07 -0.07 0.17 9 1 0.14 0.18 0.08 -0.15 -0.18 -0.07 0.08 -0.19 -0.25 10 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.01 -0.01 -0.02 11 1 -0.14 0.18 0.07 -0.15 0.18 0.07 0.08 0.19 0.25 12 1 0.18 -0.14 -0.08 0.19 -0.14 -0.07 -0.19 -0.08 0.25 13 1 0.25 0.25 0.00 0.25 0.25 0.00 -0.07 0.07 -0.17 14 6 0.02 0.02 0.00 0.02 0.02 0.00 -0.01 0.01 -0.02 15 1 -0.18 0.14 -0.07 -0.19 0.14 -0.07 0.19 0.08 0.25 16 1 -0.26 -0.26 0.00 -0.25 -0.25 0.00 0.07 -0.07 -0.17 17 1 0.14 -0.18 0.08 0.15 -0.18 0.07 -0.08 -0.19 0.25 31 32 33 T2 T2 T2 Frequencies -- 1481.8000 1481.8000 1481.8000 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 15 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 2 6 -0.02 0.02 0.00 0.00 0.01 -0.02 0.01 0.01 -0.02 3 1 0.31 -0.31 0.00 -0.04 -0.05 -0.11 -0.08 -0.07 -0.18 4 1 -0.18 -0.23 0.08 0.07 -0.13 0.19 0.08 -0.18 0.25 5 1 0.23 0.18 -0.08 -0.12 0.08 0.18 -0.19 0.07 0.25 6 6 -0.02 0.02 0.00 0.00 0.01 0.02 -0.01 -0.01 -0.02 7 1 0.23 0.18 0.08 -0.12 0.08 -0.18 0.18 -0.08 0.25 8 1 0.31 -0.31 0.00 -0.04 -0.05 0.11 0.07 0.08 -0.18 9 1 -0.19 -0.23 -0.07 0.07 -0.13 -0.18 -0.08 0.19 0.25 10 6 -0.01 0.00 0.02 0.02 0.02 0.00 0.01 -0.01 -0.02 11 1 -0.08 -0.12 -0.18 0.18 -0.23 -0.08 0.08 0.19 0.25 12 1 0.12 0.07 -0.18 -0.23 0.18 0.08 -0.19 -0.08 0.25 13 1 0.05 -0.04 0.11 -0.31 -0.31 0.00 -0.07 0.08 -0.18 14 6 -0.01 0.00 -0.02 0.02 0.02 0.00 -0.01 0.01 -0.02 15 1 0.13 0.07 0.19 -0.23 0.18 -0.08 0.19 0.08 0.25 16 1 0.05 -0.04 -0.11 -0.31 -0.31 0.00 0.07 -0.07 -0.18 17 1 -0.08 -0.12 0.19 0.18 -0.23 0.08 -0.08 -0.18 0.25 34 35 36 T2 T2 T2 Frequencies -- 3064.5171 3064.5171 3064.5171 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7160 5.7160 5.7160 IR Inten -- 4.8629 4.8629 4.8629 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.02 0.02 0.01 0.01 0.01 3 1 0.02 0.02 -0.02 -0.23 -0.23 0.24 -0.16 -0.16 0.17 4 1 -0.02 0.02 0.02 0.24 -0.24 -0.24 0.16 -0.16 -0.16 5 1 0.01 -0.02 0.01 -0.24 0.24 -0.24 -0.16 0.16 -0.16 6 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.01 0.01 7 1 0.01 -0.01 -0.01 -0.23 0.24 0.23 0.17 -0.17 -0.17 8 1 0.01 0.01 0.01 -0.23 -0.23 -0.23 0.17 0.17 0.18 9 1 -0.01 0.01 -0.01 0.24 -0.23 0.23 -0.17 0.17 -0.17 10 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 11 1 -0.24 -0.24 0.24 -0.01 -0.01 0.01 0.16 0.16 -0.16 12 1 0.24 0.24 0.24 0.01 0.01 0.01 -0.16 -0.16 -0.16 13 1 0.24 -0.24 -0.24 0.01 -0.01 -0.01 -0.16 0.16 0.17 14 6 -0.02 0.02 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 15 1 0.23 0.23 -0.23 0.02 0.02 -0.02 0.17 0.17 -0.17 16 1 0.23 -0.23 0.23 0.02 -0.02 0.02 0.17 -0.17 0.18 17 1 -0.23 -0.23 -0.23 -0.01 -0.01 -0.01 -0.17 -0.17 -0.17 37 38 39 A1 E E Frequencies -- 3066.2371 3158.3657 3158.3657 Red. masses -- 1.0333 1.1059 1.1059 Frc consts -- 5.7239 6.4994 6.4994 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 0.03 -0.03 0.00 0.02 0.02 -0.04 3 1 0.17 0.17 -0.17 0.01 -0.01 0.00 -0.24 -0.24 0.23 4 1 -0.17 0.17 0.17 -0.20 0.20 0.21 -0.11 0.12 0.11 5 1 0.17 -0.17 0.17 -0.20 0.20 -0.21 0.12 -0.12 0.11 6 6 0.01 0.01 -0.01 -0.03 0.03 0.00 -0.02 -0.02 -0.04 7 1 -0.17 0.17 0.17 0.20 -0.20 -0.21 -0.12 0.12 0.11 8 1 -0.17 -0.17 -0.17 -0.01 0.01 0.00 0.24 0.24 0.23 9 1 0.17 -0.17 0.17 0.20 -0.20 0.21 0.11 -0.12 0.11 10 6 0.01 -0.01 0.01 -0.03 -0.03 0.00 -0.02 0.02 0.04 11 1 0.17 0.17 -0.17 0.20 0.20 -0.21 0.11 0.12 -0.11 12 1 -0.17 -0.17 -0.17 0.20 0.20 0.21 -0.12 -0.12 -0.11 13 1 -0.17 0.17 0.17 -0.01 -0.01 0.00 0.24 -0.24 -0.23 14 6 -0.01 0.01 0.01 0.03 0.03 0.00 0.02 -0.02 0.04 15 1 0.17 0.17 -0.17 -0.20 -0.20 0.21 0.12 0.12 -0.11 16 1 0.17 -0.17 0.17 0.01 0.01 0.00 -0.24 0.24 -0.23 17 1 -0.17 -0.17 -0.17 -0.20 -0.20 -0.21 -0.11 -0.12 -0.11 40 41 42 T1 T1 T1 Frequencies -- 3158.9004 3158.9004 3158.9005 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4895 6.4895 6.4895 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.00 0.03 0.00 0.03 -0.04 -0.03 0.03 0.00 3 1 0.18 0.19 -0.18 -0.22 -0.22 0.22 0.00 0.01 0.00 4 1 0.20 -0.21 -0.20 -0.02 0.02 0.01 0.20 -0.20 -0.21 5 1 0.01 -0.02 0.02 0.21 -0.20 0.20 0.20 -0.20 0.21 6 6 -0.03 0.00 -0.03 0.00 0.03 0.04 0.03 -0.03 0.00 7 1 0.01 -0.02 -0.02 0.21 -0.20 -0.20 -0.20 0.20 0.21 8 1 0.18 0.19 0.18 -0.22 -0.22 -0.22 0.01 0.00 0.00 9 1 0.20 -0.21 0.20 -0.02 0.02 -0.01 -0.20 0.20 -0.21 10 6 0.03 0.00 -0.04 0.00 -0.03 -0.03 -0.03 -0.03 0.00 11 1 -0.20 -0.21 0.20 0.02 0.01 -0.02 0.20 0.20 -0.21 12 1 0.02 0.02 0.01 0.21 0.20 0.20 0.20 0.20 0.21 13 1 -0.22 0.22 0.22 -0.19 0.18 0.18 0.00 -0.01 0.00 14 6 0.03 0.00 0.04 0.00 -0.03 0.03 0.03 0.03 0.00 15 1 0.02 0.02 -0.01 0.21 0.20 -0.20 -0.20 -0.20 0.21 16 1 -0.22 0.22 -0.22 -0.19 0.18 -0.18 0.01 0.00 0.00 17 1 -0.20 -0.21 -0.20 0.02 0.01 0.02 -0.20 -0.20 -0.21 43 44 45 T2 T2 T2 Frequencies -- 3160.5657 3160.5657 3160.5657 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.5016 6.5016 6.5016 IR Inten -- 3.7157 3.7157 3.7157 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.02 -0.03 0.04 -0.04 0.00 -0.02 -0.02 0.04 3 1 -0.17 -0.17 0.16 -0.02 -0.03 0.03 0.24 0.23 -0.23 4 1 -0.04 0.04 0.04 -0.25 0.26 0.26 0.12 -0.12 -0.11 5 1 0.12 -0.12 0.11 -0.23 0.23 -0.24 -0.13 0.12 -0.12 6 6 0.01 0.02 0.03 0.04 -0.04 0.00 0.02 0.02 0.04 7 1 0.12 -0.12 -0.12 -0.23 0.23 0.24 0.12 -0.11 -0.11 8 1 -0.17 -0.17 -0.17 -0.02 -0.03 -0.02 -0.23 -0.23 -0.23 9 1 -0.04 0.05 -0.04 -0.25 0.26 -0.26 -0.12 0.13 -0.12 10 6 0.04 0.04 0.00 0.02 -0.01 -0.03 -0.02 0.02 0.04 11 1 -0.23 -0.23 0.24 -0.12 -0.12 0.12 0.12 0.13 -0.12 12 1 -0.26 -0.25 -0.26 0.05 0.04 0.04 -0.12 -0.11 -0.11 13 1 0.03 -0.02 -0.03 -0.17 0.17 0.17 0.23 -0.23 -0.23 14 6 0.04 0.04 0.00 0.02 -0.01 0.03 0.02 -0.02 0.04 15 1 -0.26 -0.25 0.26 0.04 0.04 -0.04 0.13 0.12 -0.12 16 1 0.03 -0.02 0.02 -0.17 0.17 -0.16 -0.24 0.24 -0.23 17 1 -0.23 -0.23 -0.24 -0.12 -0.12 -0.11 -0.12 -0.12 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.40501 545.40501 545.40501 X 0.00000 0.05547 0.99846 Y 0.00000 0.99846 -0.05547 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15881 0.15881 0.15881 Rotational constants (GHZ): 3.30899 3.30899 3.30899 Zero-point vibrational energy 402056.4 (Joules/Mol) 96.09378 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 267.35 303.22 303.22 303.22 326.22 (Kelvin) 326.22 388.26 388.26 388.26 883.78 1093.87 1093.87 1093.87 1194.89 1194.89 1194.89 1405.65 1405.65 1457.78 1457.78 1457.78 1963.19 1963.19 1963.19 1994.81 2095.76 2095.76 2095.76 2105.78 2105.78 2131.98 2131.98 2131.98 4409.15 4409.15 4409.15 4411.63 4544.18 4544.18 4544.95 4544.95 4544.95 4547.34 4547.34 4547.34 Zero-point correction= 0.153135 (Hartree/Particle) Thermal correction to Energy= 0.161500 Thermal correction to Enthalpy= 0.162444 Thermal correction to Gibbs Free Energy= 0.124227 Sum of electronic and zero-point Energies= -500.674037 Sum of electronic and thermal Energies= -500.665672 Sum of electronic and thermal Enthalpies= -500.664728 Sum of electronic and thermal Free Energies= -500.702945 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.343 30.080 80.434 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.565 24.118 19.346 Vibration 1 0.632 1.859 2.269 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 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.723913D-57 -57.140313 -131.570434 Total V=0 0.198077D+14 13.296835 30.617094 Vib (Bot) 0.176377D-68 -68.753559 -158.310920 Vib (Bot) 1 0.107872D+01 0.032907 0.075771 Vib (Bot) 2 0.942159D+00 -0.025876 -0.059581 Vib (Bot) 3 0.942159D+00 -0.025876 -0.059581 Vib (Bot) 4 0.942159D+00 -0.025876 -0.059581 Vib (Bot) 5 0.869903D+00 -0.060529 -0.139373 Vib (Bot) 6 0.869903D+00 -0.060529 -0.139373 Vib (Bot) 7 0.716212D+00 -0.144958 -0.333779 Vib (Bot) 8 0.716212D+00 -0.144958 -0.333779 Vib (Bot) 9 0.716212D+00 -0.144958 -0.333779 Vib (Bot) 10 0.239518D+00 -0.620662 -1.429127 Vib (V=0) 0.482602D+02 1.683590 3.876608 Vib (V=0) 1 0.168896D+01 0.227619 0.524113 Vib (V=0) 2 0.156661D+01 0.194962 0.448916 Vib (V=0) 3 0.156661D+01 0.194962 0.448916 Vib (V=0) 4 0.156661D+01 0.194962 0.448916 Vib (V=0) 5 0.150336D+01 0.177063 0.407703 Vib (V=0) 6 0.150336D+01 0.177063 0.407703 Vib (V=0) 7 0.137348D+01 0.137821 0.317345 Vib (V=0) 8 0.137348D+01 0.137821 0.317345 Vib (V=0) 9 0.137348D+01 0.137821 0.317345 Vib (V=0) 10 0.105441D+01 0.023009 0.052980 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120156D+05 4.079744 9.393957 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000176940 0.000176940 0.000176940 3 1 -0.000045700 -0.000045700 -0.000107772 4 1 -0.000107772 -0.000045700 -0.000045700 5 1 -0.000045700 -0.000107772 -0.000045700 6 6 -0.000176940 -0.000176940 0.000176940 7 1 0.000045700 0.000107772 -0.000045700 8 1 0.000045700 0.000045700 -0.000107772 9 1 0.000107772 0.000045700 -0.000045700 10 6 -0.000176940 0.000176940 -0.000176940 11 1 0.000107772 -0.000045700 0.000045700 12 1 0.000045700 -0.000107772 0.000045700 13 1 0.000045700 -0.000045700 0.000107772 14 6 0.000176940 -0.000176940 -0.000176940 15 1 -0.000045700 0.000107772 0.000045700 16 1 -0.000045700 0.000045700 0.000107772 17 1 -0.000107772 0.000045700 0.000045700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176940 RMS 0.000105272 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 0.03904 Eigenvalues --- 0.03932 0.03932 0.03932 0.05293 0.05293 Eigenvalues --- 0.05293 0.06242 0.06242 0.09905 0.09905 Eigenvalues --- 0.09905 0.10187 0.10187 0.10187 0.11139 Eigenvalues --- 0.11139 0.16040 0.16040 0.16040 0.20343 Eigenvalues --- 0.35922 0.35922 0.35922 0.56715 0.65113 Eigenvalues --- 0.65113 0.65113 0.72805 0.72805 0.72805 Eigenvalues --- 0.83672 0.83672 0.83672 0.86593 0.86593 Angle between quadratic step and forces= 49.87 degrees. ClnCor: largest displacement from symmetrization is 8.37D-11 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.98174 0.00018 0.00000 0.00015 0.00015 1.98189 Y2 1.98174 0.00018 0.00000 0.00015 0.00015 1.98189 Z2 1.98174 0.00018 0.00000 0.00015 0.00015 1.98189 X3 3.18125 -0.00005 0.00000 -0.00069 -0.00069 3.18056 Y3 3.18125 -0.00005 0.00000 -0.00069 -0.00069 3.18056 Z3 0.80245 -0.00011 0.00000 -0.00151 -0.00151 0.80094 X4 0.80245 -0.00011 0.00000 -0.00151 -0.00151 0.80094 Y4 3.18125 -0.00005 0.00000 -0.00069 -0.00069 3.18056 Z4 3.18125 -0.00005 0.00000 -0.00069 -0.00069 3.18056 X5 3.18125 -0.00005 0.00000 -0.00069 -0.00069 3.18056 Y5 0.80245 -0.00011 0.00000 -0.00151 -0.00151 0.80094 Z5 3.18125 -0.00005 0.00000 -0.00069 -0.00069 3.18056 X6 -1.98174 -0.00018 0.00000 -0.00015 -0.00015 -1.98189 Y6 -1.98174 -0.00018 0.00000 -0.00015 -0.00015 -1.98189 Z6 1.98174 0.00018 0.00000 0.00015 0.00015 1.98189 X7 -3.18125 0.00005 0.00000 0.00069 0.00069 -3.18056 Y7 -0.80245 0.00011 0.00000 0.00151 0.00151 -0.80094 Z7 3.18125 -0.00005 0.00000 -0.00069 -0.00069 3.18056 X8 -3.18125 0.00005 0.00000 0.00069 0.00069 -3.18056 Y8 -3.18125 0.00005 0.00000 0.00069 0.00069 -3.18056 Z8 0.80245 -0.00011 0.00000 -0.00151 -0.00151 0.80094 X9 -0.80245 0.00011 0.00000 0.00151 0.00151 -0.80094 Y9 -3.18125 0.00005 0.00000 0.00069 0.00069 -3.18056 Z9 3.18125 -0.00005 0.00000 -0.00069 -0.00069 3.18056 X10 -1.98174 -0.00018 0.00000 -0.00015 -0.00015 -1.98189 Y10 1.98174 0.00018 0.00000 0.00015 0.00015 1.98189 Z10 -1.98174 -0.00018 0.00000 -0.00015 -0.00015 -1.98189 X11 -0.80245 0.00011 0.00000 0.00151 0.00151 -0.80094 Y11 3.18125 -0.00005 0.00000 -0.00069 -0.00069 3.18056 Z11 -3.18125 0.00005 0.00000 0.00069 0.00069 -3.18056 X12 -3.18125 0.00005 0.00000 0.00069 0.00069 -3.18056 Y12 0.80245 -0.00011 0.00000 -0.00151 -0.00151 0.80094 Z12 -3.18125 0.00005 0.00000 0.00069 0.00069 -3.18056 X13 -3.18125 0.00005 0.00000 0.00069 0.00069 -3.18056 Y13 3.18125 -0.00005 0.00000 -0.00069 -0.00069 3.18056 Z13 -0.80245 0.00011 0.00000 0.00151 0.00151 -0.80094 X14 1.98174 0.00018 0.00000 0.00015 0.00015 1.98189 Y14 -1.98174 -0.00018 0.00000 -0.00015 -0.00015 -1.98189 Z14 -1.98174 -0.00018 0.00000 -0.00015 -0.00015 -1.98189 X15 3.18125 -0.00005 0.00000 -0.00069 -0.00069 3.18056 Y15 -0.80245 0.00011 0.00000 0.00151 0.00151 -0.80094 Z15 -3.18125 0.00005 0.00000 0.00069 0.00069 -3.18056 X16 3.18125 -0.00005 0.00000 -0.00069 -0.00069 3.18056 Y16 -3.18125 0.00005 0.00000 0.00069 0.00069 -3.18056 Z16 -0.80245 0.00011 0.00000 0.00151 0.00151 -0.80094 X17 0.80245 -0.00011 0.00000 -0.00151 -0.00151 0.80094 Y17 -3.18125 0.00005 0.00000 0.00069 0.00069 -3.18056 Z17 -3.18125 0.00005 0.00000 0.00069 0.00069 -3.18056 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.001509 0.001800 YES RMS Displacement 0.000874 0.001200 YES Predicted change in Energy=-1.511898D-06 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-027|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| AM9017|16-May-2019|0||# freq rb3lyp/6-31g(d,p) scrf=check guess=tcheck pop=(nbo,full) geom=connectivity||[P(CH3)4]+ opt plus freq||1,1|P,0., 0.,0.|C,1.048692,1.048692,1.048692|H,1.683446,1.683446,0.424637|H,0.42 4637,1.683446,1.683446|H,1.683446,0.424637,1.683446|C,-1.048692,-1.048 692,1.048692|H,-1.683446,-0.424637,1.683446|H,-1.683446,-1.683446,0.42 4637|H,-0.424637,-1.683446,1.683446|C,-1.048692,1.048692,-1.048692|H,- 0.424637,1.683446,-1.683446|H,-1.683446,0.424637,-1.683446|H,-1.683446 ,1.683446,-0.424637|C,1.048692,-1.048692,-1.048692|H,1.683446,-0.42463 7,-1.683446|H,1.683446,-1.683446,-0.424637|H,0.424637,-1.683446,-1.683 446||Version=EM64W-G09RevD.01|State=1-A1|HF=-500.8271721|RMSD=5.096e-0 09|RMSF=1.053e-004|ZeroPoint=0.1531352|Thermal=0.1614996|Dipole=0.,0., 0.|DipoleDeriv=1.2549562,0.,0.,0.,1.2549562,0.,0.,0.,1.2549562,-0.2698 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0871,0.01066064,0.01188827,0.01297684,-0.00813361,-0.01066064,-0.00957 767,0.09970853,0.10180668,0.14581700||0.,0.,0.,-0.00017694,-0.00017694 ,-0.00017694,0.00004570,0.00004570,0.00010777,0.00010777,0.00004570,0. 00004570,0.00004570,0.00010777,0.00004570,0.00017694,0.00017694,-0.000 17694,-0.00004570,-0.00010777,0.00004570,-0.00004570,-0.00004570,0.000 10777,-0.00010777,-0.00004570,0.00004570,0.00017694,-0.00017694,0.0001 7694,-0.00010777,0.00004570,-0.00004570,-0.00004570,0.00010777,-0.0000 4570,-0.00004570,0.00004570,-0.00010777,-0.00017694,0.00017694,0.00017 694,0.00004570,-0.00010777,-0.00004570,0.00004570,-0.00004570,-0.00010 777,0.00010777,-0.00004570,-0.00004570|||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 17:07:04 2019.