Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12020. 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 23-May-2019 ****************************************** %chk=C:\Users\fp3817\OneDrive - Imperial College London\2ndYearLab\P(CH3)4_opt_f req.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04918 1.04918 1.04918 H 0.42448 1.6837 1.6837 H 1.6837 0.42448 1.6837 H 1.6837 1.6837 0.42448 C -1.04918 -1.04918 1.04918 H -1.6837 -0.42448 1.6837 H -1.6837 -1.6837 0.42448 H -0.42448 -1.6837 1.6837 C 1.04918 -1.04918 -1.04918 H 0.42448 -1.6837 -1.6837 H 1.6837 -0.42448 -1.6837 H 1.6837 -1.6837 -0.42448 C -1.04918 1.04918 -1.04918 H -0.42448 1.6837 -1.6837 H -1.6837 0.42448 -1.6837 H -1.6837 1.6837 -0.42448 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049181 1.049181 1.049181 2 1 0 0.424483 1.683700 1.683700 3 1 0 1.683700 0.424483 1.683700 4 1 0 1.683700 1.683700 0.424483 5 6 0 -1.049181 -1.049181 1.049181 6 1 0 -1.683700 -0.424483 1.683700 7 1 0 -1.683700 -1.683700 0.424483 8 1 0 -0.424483 -1.683700 1.683700 9 6 0 1.049181 -1.049181 -1.049181 10 1 0 0.424483 -1.683700 -1.683700 11 1 0 1.683700 -0.424483 -1.683700 12 1 0 1.683700 -1.683700 -0.424483 13 6 0 -1.049181 1.049181 -1.049181 14 1 0 -0.424483 1.683700 -1.683700 15 1 0 -1.683700 0.424483 -1.683700 16 1 0 -1.683700 1.683700 -0.424483 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093378 0.000000 3 H 1.093378 1.780802 0.000000 4 H 1.093378 1.780802 1.780802 0.000000 5 C 2.967532 3.169060 3.169060 3.915038 0.000000 6 H 3.169060 2.981421 3.472769 4.167667 1.093378 7 H 3.915038 4.167667 4.167667 4.762223 1.093378 8 H 3.169060 3.472769 2.981421 4.167667 1.093378 9 C 2.967532 3.915038 3.169060 3.169060 2.967532 10 H 3.915038 4.762223 4.167667 4.167667 3.169060 11 H 3.169060 4.167667 3.472769 2.981421 3.915038 12 H 3.169060 4.167667 2.981421 3.472769 3.169060 13 C 2.967532 3.169060 3.915038 3.169060 2.967532 14 H 3.169060 3.472769 4.167667 2.981421 3.915038 15 H 3.915038 4.167667 4.762223 4.167667 3.169060 16 H 3.169060 2.981421 4.167667 3.472769 3.169060 17 P 1.817235 2.418652 2.418652 2.418652 1.817235 6 7 8 9 10 6 H 0.000000 7 H 1.780802 0.000000 8 H 1.780802 1.780802 0.000000 9 C 3.915038 3.169060 3.169060 0.000000 10 H 4.167667 2.981421 3.472769 1.093378 0.000000 11 H 4.762223 4.167667 4.167667 1.093378 1.780802 12 H 4.167667 3.472769 2.981421 1.093378 1.780802 13 C 3.169060 3.169060 3.915038 2.967532 3.169060 14 H 4.167667 4.167667 4.762223 3.169060 3.472769 15 H 3.472769 2.981421 4.167667 3.169060 2.981421 16 H 2.981421 3.472769 4.167667 3.915038 4.167667 17 P 2.418652 2.418652 2.418652 1.817235 2.418652 11 12 13 14 15 11 H 0.000000 12 H 1.780802 0.000000 13 C 3.169060 3.915038 0.000000 14 H 2.981421 4.167667 1.093378 0.000000 15 H 3.472769 4.167667 1.093378 1.780802 0.000000 16 H 4.167667 4.762223 1.093378 1.780802 1.780802 17 P 2.418652 2.418652 1.817235 2.418652 2.418652 16 17 16 H 0.000000 17 P 2.418652 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049181 1.049181 1.049181 2 1 0 0.424483 1.683700 1.683700 3 1 0 1.683700 0.424483 1.683700 4 1 0 1.683700 1.683700 0.424483 5 6 0 -1.049181 -1.049181 1.049181 6 1 0 -1.683700 -0.424483 1.683700 7 1 0 -1.683700 -1.683700 0.424483 8 1 0 -0.424483 -1.683700 1.683700 9 6 0 1.049181 -1.049181 -1.049181 10 1 0 0.424483 -1.683700 -1.683700 11 1 0 1.683700 -0.424483 -1.683700 12 1 0 1.683700 -1.683700 -0.424483 13 6 0 -1.049181 1.049181 -1.049181 14 1 0 -0.424483 1.683700 -1.683700 15 1 0 -1.683700 0.424483 -1.683700 16 1 0 -1.683700 1.683700 -0.424483 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3065848 3.3065848 3.3065848 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 262.5941007665 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= 3.43D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827172412 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 0.10527804D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59211271. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.22D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.65D-02 3.20D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.80D-04 4.47D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.98D-06 4.87D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.02D-08 2.59D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.10D-11 1.82D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.44D-13 8.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.56 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 -- -77.34283 -10.37623 -10.37623 -10.37623 -10.37622 Alpha occ. eigenvalues -- -6.80822 -4.96977 -4.96977 -4.96977 -0.99252 Alpha occ. eigenvalues -- -0.89076 -0.89076 -0.89076 -0.73290 -0.63367 Alpha occ. eigenvalues -- -0.63367 -0.63367 -0.60226 -0.60226 -0.57881 Alpha occ. eigenvalues -- -0.57881 -0.57881 -0.53915 -0.53915 -0.53915 Alpha virt. eigenvalues -- -0.11019 -0.11019 -0.11019 -0.10161 -0.05154 Alpha virt. eigenvalues -- -0.04119 -0.04119 -0.03831 -0.03831 -0.03831 Alpha virt. eigenvalues -- 0.00623 0.00623 0.00623 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19725 0.19725 0.19725 0.24747 Alpha virt. eigenvalues -- 0.24747 0.29687 0.43561 0.43561 0.43561 Alpha virt. eigenvalues -- 0.46723 0.46723 0.46723 0.47362 0.56979 Alpha virt. eigenvalues -- 0.56979 0.57666 0.57666 0.57666 0.68540 Alpha virt. eigenvalues -- 0.68540 0.68540 0.69745 0.69745 0.69745 Alpha virt. eigenvalues -- 0.71093 0.71569 0.71569 0.71569 0.74101 Alpha virt. eigenvalues -- 0.74101 0.81591 0.81591 0.81591 1.09560 Alpha virt. eigenvalues -- 1.09560 1.09560 1.22831 1.22831 1.22831 Alpha virt. eigenvalues -- 1.23838 1.30720 1.30720 1.50572 1.50572 Alpha virt. eigenvalues -- 1.50572 1.75066 1.85212 1.85212 1.85212 Alpha virt. eigenvalues -- 1.85310 1.87369 1.87369 1.87958 1.87958 Alpha virt. eigenvalues -- 1.87958 1.93235 1.93235 1.93235 1.96498 Alpha virt. eigenvalues -- 1.96498 1.96498 2.14706 2.14706 2.14706 Alpha virt. eigenvalues -- 2.19121 2.19121 2.19121 2.19429 2.19429 Alpha virt. eigenvalues -- 2.41868 2.47416 2.47416 2.47416 2.61124 Alpha virt. eigenvalues -- 2.61124 2.65354 2.65354 2.65354 2.67358 Alpha virt. eigenvalues -- 2.67358 2.67358 2.95797 3.00642 3.00642 Alpha virt. eigenvalues -- 3.00642 3.22431 3.22431 3.22431 3.24295 Alpha virt. eigenvalues -- 3.24295 3.25127 3.25127 3.25127 3.34974 Alpha virt. eigenvalues -- 4.26248 4.27330 4.27330 4.27330 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34283 -10.37623 -10.37623 -10.37623 -10.37622 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02503 0.02503 0.02503 0.02531 3 2PX -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 5 2PZ -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 6 3S 0.00068 -0.00776 -0.00776 -0.00776 -0.00963 7 3PX 0.00004 0.00047 0.00027 0.00027 0.00134 8 3PY 0.00004 0.00027 0.00047 0.00027 0.00134 9 3PZ 0.00004 0.00027 0.00027 0.00047 0.00134 10 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 13 4XY -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 14 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 15 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 17 2S -0.00033 0.00157 0.00082 0.00082 0.00047 18 3PX -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 19 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 20 3PZ 0.00003 0.00001 0.00009 0.00006 0.00008 21 3 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 22 2S -0.00033 0.00082 0.00157 0.00082 0.00047 23 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 24 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 25 3PZ 0.00003 0.00009 0.00001 0.00006 0.00008 26 4 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 27 2S -0.00033 0.00082 0.00082 0.00157 0.00047 28 3PX 0.00003 0.00006 0.00009 0.00001 0.00008 29 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 30 3PZ -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 31 5 C 1S 0.00000 -0.49646 -0.49646 0.49646 0.49650 32 2S 0.00007 -0.02503 -0.02503 0.02503 0.02531 33 2PX 0.00005 -0.00016 -0.00011 0.00011 0.00011 34 2PY 0.00005 -0.00011 -0.00016 0.00011 0.00011 35 2PZ -0.00005 0.00011 0.00011 -0.00016 -0.00011 36 3S 0.00068 0.00776 0.00776 -0.00776 -0.00963 37 3PX -0.00004 0.00047 0.00027 -0.00027 -0.00134 38 3PY -0.00004 0.00027 0.00047 -0.00027 -0.00134 39 3PZ 0.00004 -0.00027 -0.00027 0.00047 0.00134 40 4XX -0.00004 0.00447 0.00453 -0.00453 -0.00452 41 4YY -0.00004 0.00453 0.00447 -0.00453 -0.00452 42 4ZZ -0.00004 0.00453 0.00453 -0.00447 -0.00452 43 4XY -0.00008 0.00005 0.00005 -0.00008 -0.00012 44 4XZ 0.00008 -0.00005 -0.00008 0.00005 0.00012 45 4YZ 0.00008 -0.00008 -0.00005 0.00005 0.00012 46 6 H 1S -0.00007 0.00005 0.00009 -0.00005 0.00000 47 2S -0.00033 -0.00082 -0.00157 0.00082 0.00047 48 3PX -0.00003 0.00006 0.00001 -0.00009 -0.00008 49 3PY 0.00001 -0.00007 -0.00010 0.00007 0.00009 50 3PZ 0.00003 -0.00009 -0.00001 0.00006 0.00008 51 7 H 1S -0.00007 0.00005 0.00005 -0.00009 0.00000 52 2S -0.00033 -0.00082 -0.00082 0.00157 0.00047 53 3PX -0.00003 0.00006 0.00009 -0.00001 -0.00008 54 3PY -0.00003 0.00009 0.00006 -0.00001 -0.00008 55 3PZ -0.00001 0.00007 0.00007 -0.00010 -0.00009 56 8 H 1S -0.00007 0.00009 0.00005 -0.00005 0.00000 57 2S -0.00033 -0.00157 -0.00082 0.00082 0.00047 58 3PX 0.00001 -0.00010 -0.00007 0.00007 0.00009 59 3PY -0.00003 0.00001 0.00006 -0.00009 -0.00008 60 3PZ 0.00003 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136 5ZZ 0.00000 0.00000 0.00000 -0.00057 -0.00057 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00636 137 5XY 0.00000 0.01562 138 5XZ 0.00000 0.00000 0.01562 139 5YZ 0.00000 0.00000 0.00000 0.01562 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68072 3 2PX 0.71137 4 2PY 0.71137 5 2PZ 0.71137 6 3S 0.69104 7 3PX 0.34141 8 3PY 0.34141 9 3PZ 0.34141 10 4XX -0.01114 11 4YY -0.01114 12 4ZZ -0.01114 13 4XY 0.00731 14 4XZ 0.00731 15 4YZ 0.00731 16 2 H 1S 0.51536 17 2S 0.27863 18 3PX 0.00399 19 3PY 0.00442 20 3PZ 0.00442 21 3 H 1S 0.51536 22 2S 0.27863 23 3PX 0.00442 24 3PY 0.00399 25 3PZ 0.00442 26 4 H 1S 0.51536 27 2S 0.27863 28 3PX 0.00442 29 3PY 0.00442 30 3PZ 0.00399 31 5 C 1S 1.99197 32 2S 0.68072 33 2PX 0.71137 34 2PY 0.71137 35 2PZ 0.71137 36 3S 0.69104 37 3PX 0.34141 38 3PY 0.34141 39 3PZ 0.34141 40 4XX -0.01114 41 4YY -0.01114 42 4ZZ -0.01114 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51536 47 2S 0.27863 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51536 52 2S 0.27863 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51536 57 2S 0.27863 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68072 63 2PX 0.71137 64 2PY 0.71137 65 2PZ 0.71137 66 3S 0.69104 67 3PX 0.34141 68 3PY 0.34141 69 3PZ 0.34141 70 4XX -0.01114 71 4YY -0.01114 72 4ZZ -0.01114 73 4XY 0.00731 74 4XZ 0.00731 75 4YZ 0.00731 76 10 H 1S 0.51536 77 2S 0.27863 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51536 82 2S 0.27863 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51536 87 2S 0.27863 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68072 93 2PX 0.71137 94 2PY 0.71137 95 2PZ 0.71137 96 3S 0.69104 97 3PX 0.34141 98 3PY 0.34141 99 3PZ 0.34141 100 4XX -0.01114 101 4YY -0.01114 102 4ZZ -0.01114 103 4XY 0.00731 104 4XZ 0.00731 105 4YZ 0.00731 106 14 H 1S 0.51536 107 2S 0.27863 108 3PX 0.00399 109 3PY 0.00442 110 3PZ 0.00442 111 15 H 1S 0.51536 112 2S 0.27863 113 3PX 0.00442 114 3PY 0.00399 115 3PZ 0.00442 116 16 H 1S 0.51536 117 2S 0.27863 118 3PX 0.00442 119 3PY 0.00442 120 3PZ 0.00399 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21047 127 3PX 0.79613 128 3PY 0.79613 129 3PZ 0.79613 130 4S 0.15062 131 4PX 0.13239 132 4PY 0.13239 133 4PZ 0.13239 134 5XX 0.00066 135 5YY 0.00066 136 5ZZ 0.00066 137 5XY 0.05752 138 5XZ 0.05752 139 5YZ 0.05752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135385 0.377516 0.377516 0.377516 -0.032177 -0.001790 2 H 0.377516 0.484110 -0.016350 -0.016350 -0.001790 0.000786 3 H 0.377516 -0.016350 0.484110 -0.016350 -0.001790 -0.000137 4 H 0.377516 -0.016350 -0.016350 0.484110 0.001664 0.000006 5 C -0.032177 -0.001790 -0.001790 0.001664 5.135385 0.377516 6 H -0.001790 0.000786 -0.000137 0.000006 0.377516 0.484110 7 H 0.001664 0.000006 0.000006 -0.000029 0.377516 -0.016350 8 H -0.001790 -0.000137 0.000786 0.000006 0.377516 -0.016350 9 C -0.032177 0.001664 -0.001790 -0.001790 -0.032177 0.001664 10 H 0.001664 -0.000029 0.000006 0.000006 -0.001790 0.000006 11 H -0.001790 0.000006 -0.000137 0.000786 0.001664 -0.000029 12 H -0.001790 0.000006 0.000786 -0.000137 -0.001790 0.000006 13 C -0.032177 -0.001790 0.001664 -0.001790 -0.032177 -0.001790 14 H -0.001790 -0.000137 0.000006 0.000786 0.001664 0.000006 15 H 0.001664 0.000006 -0.000029 0.000006 -0.001790 -0.000137 16 H -0.001790 0.000786 0.000006 -0.000137 -0.001790 0.000786 17 P 0.344945 -0.021497 -0.021497 -0.021497 0.344945 -0.021497 7 8 9 10 11 12 1 C 0.001664 -0.001790 -0.032177 0.001664 -0.001790 -0.001790 2 H 0.000006 -0.000137 0.001664 -0.000029 0.000006 0.000006 3 H 0.000006 0.000786 -0.001790 0.000006 -0.000137 0.000786 4 H -0.000029 0.000006 -0.001790 0.000006 0.000786 -0.000137 5 C 0.377516 0.377516 -0.032177 -0.001790 0.001664 -0.001790 6 H -0.016350 -0.016350 0.001664 0.000006 -0.000029 0.000006 7 H 0.484110 -0.016350 -0.001790 0.000786 0.000006 -0.000137 8 H -0.016350 0.484110 -0.001790 -0.000137 0.000006 0.000786 9 C -0.001790 -0.001790 5.135385 0.377516 0.377516 0.377516 10 H 0.000786 -0.000137 0.377516 0.484110 -0.016350 -0.016350 11 H 0.000006 0.000006 0.377516 -0.016350 0.484110 -0.016350 12 H -0.000137 0.000786 0.377516 -0.016350 -0.016350 0.484110 13 C -0.001790 0.001664 -0.032177 -0.001790 -0.001790 0.001664 14 H 0.000006 -0.000029 -0.001790 -0.000137 0.000786 0.000006 15 H 0.000786 0.000006 -0.001790 0.000786 -0.000137 0.000006 16 H -0.000137 0.000006 0.001664 0.000006 0.000006 -0.000029 17 P -0.021497 -0.021497 0.344945 -0.021497 -0.021497 -0.021497 13 14 15 16 17 1 C -0.032177 -0.001790 0.001664 -0.001790 0.344945 2 H -0.001790 -0.000137 0.000006 0.000786 -0.021497 3 H 0.001664 0.000006 -0.000029 0.000006 -0.021497 4 H -0.001790 0.000786 0.000006 -0.000137 -0.021497 5 C -0.032177 0.001664 -0.001790 -0.001790 0.344945 6 H -0.001790 0.000006 -0.000137 0.000786 -0.021497 7 H -0.001790 0.000006 0.000786 -0.000137 -0.021497 8 H 0.001664 -0.000029 0.000006 0.000006 -0.021497 9 C -0.032177 -0.001790 -0.001790 0.001664 0.344945 10 H -0.001790 -0.000137 0.000786 0.000006 -0.021497 11 H -0.001790 0.000786 -0.000137 0.000006 -0.021497 12 H 0.001664 0.000006 0.000006 -0.000029 -0.021497 13 C 5.135385 0.377516 0.377516 0.377516 0.344945 14 H 0.377516 0.484110 -0.016350 -0.016350 -0.021497 15 H 0.377516 -0.016350 0.484110 -0.016350 -0.021497 16 H 0.377516 -0.016350 -0.016350 0.484110 -0.021497 17 P 0.344945 -0.021497 -0.021497 -0.021497 13.154118 Mulliken charges: 1 1 C -0.510602 2 H 0.193195 3 H 0.193195 4 H 0.193195 5 C -0.510602 6 H 0.193195 7 H 0.193195 8 H 0.193195 9 C -0.510602 10 H 0.193195 11 H 0.193195 12 H 0.193195 13 C -0.510602 14 H 0.193195 15 H 0.193195 16 H 0.193195 17 P 0.724063 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068984 5 C 0.068984 9 C 0.068984 13 C 0.068984 17 P 0.724063 APT charges: 1 1 C -0.268960 2 H 0.068598 3 H 0.068598 4 H 0.068598 5 C -0.268960 6 H 0.068598 7 H 0.068598 8 H 0.068598 9 C -0.268960 10 H 0.068598 11 H 0.068598 12 H 0.068598 13 C -0.268960 14 H 0.068598 15 H 0.068598 16 H 0.068598 17 P 1.252659 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063165 5 C -0.063165 9 C -0.063165 13 C -0.063165 17 P 1.252659 Electronic spatial extent (au): = 603.4498 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= -31.2663 YY= -31.2663 ZZ= -31.2663 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= 1.9710 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -247.0272 YYYY= -247.0272 ZZZZ= -247.0272 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4616 XXZZ= -74.4616 YYZZ= -74.4616 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.625941007665D+02 E-N=-1.693402659925D+03 KE= 4.978488234851D+02 Symmetry A KE= 2.853337642240D+02 Symmetry B1 KE= 7.083835308704D+01 Symmetry B2 KE= 7.083835308704D+01 Symmetry B3 KE= 7.083835308704D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342835 106.043716 2 (T2)--O -10.376225 15.881669 3 (T2)--O -10.376225 15.881669 4 (T2)--O -10.376225 15.881669 5 (A1)--O -10.376220 15.882479 6 (A1)--O -6.808223 15.682488 7 (T2)--O -4.969767 14.704909 8 (T2)--O -4.969767 14.704909 9 (T2)--O -4.969767 14.704909 10 (A1)--O -0.992524 1.498705 11 (T2)--O -0.890760 1.373912 12 (T2)--O -0.890760 1.373912 13 (T2)--O -0.890760 1.373912 14 (A1)--O -0.732899 1.628280 15 (T2)--O -0.633669 1.029147 16 (T2)--O -0.633669 1.029147 17 (T2)--O -0.633669 1.029147 18 (E)--O -0.602263 0.965607 19 (E)--O -0.602263 0.965607 20 (T1)--O -0.578809 1.048012 21 (T1)--O -0.578809 1.048012 22 (T1)--O -0.578809 1.048012 23 (T2)--O -0.539146 1.381528 24 (T2)--O -0.539146 1.381528 25 (T2)--O -0.539146 1.381528 26 (T2)--V -0.110187 1.504911 27 (T2)--V -0.110187 1.504911 28 (T2)--V -0.110187 1.504911 29 (A1)--V -0.101608 0.893299 30 (A1)--V -0.051540 2.724843 31 (E)--V -0.041187 0.829167 32 (E)--V -0.041187 0.829167 33 (T2)--V -0.038308 0.862781 34 (T2)--V -0.038308 0.862781 35 (T2)--V -0.038308 0.862781 36 (T2)--V 0.006232 1.143585 37 (T2)--V 0.006232 1.143585 38 (T2)--V 0.006232 1.143585 39 (T1)--V 0.025545 1.012080 40 (T1)--V 0.025545 1.012080 41 (T1)--V 0.025545 1.012080 42 (T2)--V 0.197247 1.952047 43 (T2)--V 0.197247 1.952047 44 (T2)--V 0.197247 1.952047 45 (E)--V 0.247468 1.735119 46 (E)--V 0.247468 1.735119 47 (A1)--V 0.296868 1.651089 48 (T2)--V 0.435606 1.925351 49 (T2)--V 0.435606 1.925351 50 (T2)--V 0.435606 1.925351 51 (T2)--V 0.467233 1.878153 52 (T2)--V 0.467233 1.878153 53 (T2)--V 0.467233 1.878153 54 (A1)--V 0.473622 1.859043 55 (E)--V 0.569788 1.891227 56 (E)--V 0.569788 1.891227 57 (T1)--V 0.576655 1.779496 58 (T1)--V 0.576655 1.779496 59 (T1)--V 0.576655 1.779496 60 (T2)--V 0.685401 2.265548 61 (T2)--V 0.685401 2.265548 62 (T2)--V 0.685401 2.265548 63 (T1)--V 0.697450 2.477359 64 (T1)--V 0.697450 2.477359 65 (T1)--V 0.697450 2.477359 66 (A1)--V 0.710933 2.551439 67 (T2)--V 0.715691 2.656567 68 (T2)--V 0.715691 2.656567 69 (T2)--V 0.715691 2.656567 70 (E)--V 0.741007 2.421787 71 (E)--V 0.741007 2.421787 72 (T2)--V 0.815911 2.750938 73 (T2)--V 0.815911 2.750938 74 (T2)--V 0.815911 2.750938 75 (T2)--V 1.095604 2.254664 76 (T2)--V 1.095604 2.254664 77 (T2)--V 1.095604 2.254664 78 (T1)--V 1.228310 2.454487 79 (T1)--V 1.228310 2.454487 80 (T1)--V 1.228310 2.454487 81 (A1)--V 1.238376 2.314816 82 (E)--V 1.307197 2.553903 83 (E)--V 1.307197 2.553903 84 (T2)--V 1.505715 2.729141 85 (T2)--V 1.505715 2.729141 86 (T2)--V 1.505715 2.729141 87 (A1)--V 1.750662 3.727981 88 (T1)--V 1.852125 2.841325 89 (T1)--V 1.852125 2.841325 90 (T1)--V 1.852125 2.841325 91 (A2)--V 1.853103 2.835389 92 (E)--V 1.873694 3.112839 93 (E)--V 1.873694 3.112839 94 (T2)--V 1.879585 3.196397 95 (T2)--V 1.879585 3.196397 96 (T2)--V 1.879585 3.196397 97 (T1)--V 1.932350 3.276364 98 (T1)--V 1.932350 3.276364 99 (T1)--V 1.932350 3.276364 100 (T2)--V 1.964975 3.590723 101 (T2)--V 1.964975 3.590723 102 (T2)--V 1.964975 3.590723 103 (T1)--V 2.147062 3.209164 104 (T1)--V 2.147062 3.209164 105 (T1)--V 2.147062 3.209164 106 (T2)--V 2.191214 3.328070 107 (T2)--V 2.191214 3.328070 108 (T2)--V 2.191214 3.328070 109 (E)--V 2.194294 3.379177 110 (E)--V 2.194294 3.379177 111 (A1)--V 2.418681 3.505904 112 (T2)--V 2.474161 3.539130 113 (T2)--V 2.474161 3.539130 114 (T2)--V 2.474161 3.539130 115 (E)--V 2.611244 3.783733 116 (E)--V 2.611244 3.783733 117 (T1)--V 2.653540 3.780377 118 (T1)--V 2.653540 3.780377 119 (T1)--V 2.653540 3.780377 120 (T2)--V 2.673580 3.824905 121 (T2)--V 2.673580 3.824905 122 (T2)--V 2.673580 3.824905 123 (A1)--V 2.957971 5.192233 124 (T2)--V 3.006419 4.925468 125 (T2)--V 3.006419 4.925468 126 (T2)--V 3.006419 4.925468 127 (T2)--V 3.224306 5.072867 128 (T2)--V 3.224306 5.072867 129 (T2)--V 3.224306 5.072867 130 (E)--V 3.242948 5.075551 131 (E)--V 3.242948 5.075551 132 (T1)--V 3.251267 5.054873 133 (T1)--V 3.251267 5.054873 134 (T1)--V 3.251267 5.054873 135 (A1)--V 3.349743 10.514373 136 (A1)--V 4.262481 9.986624 137 (T2)--V 4.273295 10.004407 138 (T2)--V 4.273295 10.004407 139 (T2)--V 4.273295 10.004407 Total kinetic energy from orbitals= 4.978488234851D+02 Exact polarizability: 60.561 0.000 60.561 0.000 0.000 60.561 Approx polarizability: 83.359 0.000 83.359 0.000 0.000 83.359 ******************************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: Title Card Required Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25543 2 C 1 S Val( 2S) 1.20609 -0.52907 3 C 1 S Ryd( 3S) 0.00142 1.00806 4 C 1 S Ryd( 4S) 0.00001 4.10808 5 C 1 px Val( 2p) 1.28175 -0.31701 6 C 1 px Ryd( 3p) 0.00146 0.48984 7 C 1 py Val( 2p) 1.28175 -0.31701 8 C 1 py Ryd( 3p) 0.00146 0.48984 9 C 1 pz Val( 2p) 1.28175 -0.31701 10 C 1 pz Ryd( 3p) 0.00146 0.48984 11 C 1 dxy Ryd( 3d) 0.00094 2.23912 12 C 1 dxz Ryd( 3d) 0.00094 2.23912 13 C 1 dyz Ryd( 3d) 0.00094 2.23912 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75450 15 C 1 dz2 Ryd( 3d) 0.00010 1.75450 16 H 2 S Val( 1S) 0.70121 -0.07632 17 H 2 S Ryd( 2S) 0.00056 0.49631 18 H 2 px Ryd( 2p) 0.00014 2.35328 19 H 2 py Ryd( 2p) 0.00017 2.37098 20 H 2 pz Ryd( 2p) 0.00017 2.37098 21 H 3 S Val( 1S) 0.70121 -0.07632 22 H 3 S Ryd( 2S) 0.00056 0.49631 23 H 3 px Ryd( 2p) 0.00017 2.37098 24 H 3 py Ryd( 2p) 0.00014 2.35328 25 H 3 pz Ryd( 2p) 0.00017 2.37098 26 H 4 S Val( 1S) 0.70121 -0.07632 27 H 4 S Ryd( 2S) 0.00056 0.49631 28 H 4 px Ryd( 2p) 0.00017 2.37098 29 H 4 py Ryd( 2p) 0.00017 2.37098 30 H 4 pz Ryd( 2p) 0.00014 2.35328 31 C 5 S Cor( 1S) 1.99942 -10.25543 32 C 5 S Val( 2S) 1.20609 -0.52907 33 C 5 S Ryd( 3S) 0.00142 1.00806 34 C 5 S Ryd( 4S) 0.00001 4.10808 35 C 5 px Val( 2p) 1.28175 -0.31701 36 C 5 px Ryd( 3p) 0.00146 0.48984 37 C 5 py Val( 2p) 1.28175 -0.31701 38 C 5 py Ryd( 3p) 0.00146 0.48984 39 C 5 pz Val( 2p) 1.28175 -0.31701 40 C 5 pz Ryd( 3p) 0.00146 0.48984 41 C 5 dxy Ryd( 3d) 0.00094 2.23912 42 C 5 dxz Ryd( 3d) 0.00094 2.23912 43 C 5 dyz Ryd( 3d) 0.00094 2.23912 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75450 45 C 5 dz2 Ryd( 3d) 0.00010 1.75450 46 H 6 S Val( 1S) 0.70121 -0.07632 47 H 6 S Ryd( 2S) 0.00056 0.49631 48 H 6 px Ryd( 2p) 0.00017 2.37098 49 H 6 py Ryd( 2p) 0.00014 2.35328 50 H 6 pz Ryd( 2p) 0.00017 2.37098 51 H 7 S Val( 1S) 0.70121 -0.07632 52 H 7 S Ryd( 2S) 0.00056 0.49631 53 H 7 px Ryd( 2p) 0.00017 2.37098 54 H 7 py Ryd( 2p) 0.00017 2.37098 55 H 7 pz Ryd( 2p) 0.00014 2.35328 56 H 8 S Val( 1S) 0.70121 -0.07632 57 H 8 S Ryd( 2S) 0.00056 0.49631 58 H 8 px Ryd( 2p) 0.00014 2.35328 59 H 8 py Ryd( 2p) 0.00017 2.37098 60 H 8 pz Ryd( 2p) 0.00017 2.37098 61 C 9 S Cor( 1S) 1.99942 -10.25543 62 C 9 S Val( 2S) 1.20609 -0.52907 63 C 9 S Ryd( 3S) 0.00142 1.00806 64 C 9 S Ryd( 4S) 0.00001 4.10808 65 C 9 px Val( 2p) 1.28175 -0.31701 66 C 9 px Ryd( 3p) 0.00146 0.48984 67 C 9 py Val( 2p) 1.28175 -0.31701 68 C 9 py Ryd( 3p) 0.00146 0.48984 69 C 9 pz Val( 2p) 1.28175 -0.31701 70 C 9 pz Ryd( 3p) 0.00146 0.48984 71 C 9 dxy Ryd( 3d) 0.00094 2.23912 72 C 9 dxz Ryd( 3d) 0.00094 2.23912 73 C 9 dyz Ryd( 3d) 0.00094 2.23912 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75450 75 C 9 dz2 Ryd( 3d) 0.00010 1.75450 76 H 10 S Val( 1S) 0.70121 -0.07632 77 H 10 S Ryd( 2S) 0.00056 0.49631 78 H 10 px Ryd( 2p) 0.00014 2.35328 79 H 10 py Ryd( 2p) 0.00017 2.37098 80 H 10 pz Ryd( 2p) 0.00017 2.37098 81 H 11 S Val( 1S) 0.70121 -0.07632 82 H 11 S Ryd( 2S) 0.00056 0.49631 83 H 11 px Ryd( 2p) 0.00017 2.37098 84 H 11 py Ryd( 2p) 0.00014 2.35328 85 H 11 pz Ryd( 2p) 0.00017 2.37098 86 H 12 S Val( 1S) 0.70121 -0.07632 87 H 12 S Ryd( 2S) 0.00056 0.49631 88 H 12 px Ryd( 2p) 0.00017 2.37098 89 H 12 py Ryd( 2p) 0.00017 2.37098 90 H 12 pz Ryd( 2p) 0.00014 2.35328 91 C 13 S Cor( 1S) 1.99942 -10.25543 92 C 13 S Val( 2S) 1.20609 -0.52907 93 C 13 S Ryd( 3S) 0.00142 1.00806 94 C 13 S Ryd( 4S) 0.00001 4.10808 95 C 13 px Val( 2p) 1.28175 -0.31701 96 C 13 px Ryd( 3p) 0.00146 0.48984 97 C 13 py Val( 2p) 1.28175 -0.31701 98 C 13 py Ryd( 3p) 0.00146 0.48984 99 C 13 pz Val( 2p) 1.28175 -0.31701 100 C 13 pz Ryd( 3p) 0.00146 0.48984 101 C 13 dxy Ryd( 3d) 0.00094 2.23912 102 C 13 dxz Ryd( 3d) 0.00094 2.23912 103 C 13 dyz Ryd( 3d) 0.00094 2.23912 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75450 105 C 13 dz2 Ryd( 3d) 0.00010 1.75450 106 H 14 S Val( 1S) 0.70121 -0.07632 107 H 14 S Ryd( 2S) 0.00056 0.49631 108 H 14 px Ryd( 2p) 0.00014 2.35328 109 H 14 py Ryd( 2p) 0.00017 2.37098 110 H 14 pz Ryd( 2p) 0.00017 2.37098 111 H 15 S Val( 1S) 0.70121 -0.07632 112 H 15 S Ryd( 2S) 0.00056 0.49631 113 H 15 px Ryd( 2p) 0.00017 2.37098 114 H 15 py Ryd( 2p) 0.00014 2.35328 115 H 15 pz Ryd( 2p) 0.00017 2.37098 116 H 16 S Val( 1S) 0.70121 -0.07632 117 H 16 S Ryd( 2S) 0.00056 0.49631 118 H 16 px Ryd( 2p) 0.00017 2.37098 119 H 16 py Ryd( 2p) 0.00017 2.37098 120 H 16 pz Ryd( 2p) 0.00014 2.35328 121 P 17 S Cor( 1S) 2.00000 -76.49245 122 P 17 S Cor( 2S) 1.99865 -7.46597 123 P 17 S Val( 3S) 1.03788 -0.56936 124 P 17 S Ryd( 4S) 0.00205 0.50145 125 P 17 S Ryd( 5S) 0.00000 3.25216 126 P 17 px Cor( 2p) 1.99983 -4.96017 127 P 17 px Val( 3p) 0.75065 -0.24773 128 P 17 px Ryd( 4p) 0.00055 0.22897 129 P 17 py Cor( 2p) 1.99983 -4.96017 130 P 17 py Val( 3p) 0.75065 -0.24773 131 P 17 py Ryd( 4p) 0.00055 0.22897 132 P 17 pz Cor( 2p) 1.99983 -4.96017 133 P 17 pz Val( 3p) 0.75065 -0.24773 134 P 17 pz Ryd( 4p) 0.00055 0.22897 135 P 17 dxy Ryd( 3d) 0.01131 0.87798 136 P 17 dxz Ryd( 3d) 0.01131 0.87798 137 P 17 dyz Ryd( 3d) 0.01131 0.87798 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65107 139 P 17 dz2 Ryd( 3d) 0.00448 0.65107 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.05959 1.99942 5.05135 0.00883 7.05959 H 2 0.29775 0.00000 0.70121 0.00105 0.70225 H 3 0.29775 0.00000 0.70121 0.00105 0.70225 H 4 0.29775 0.00000 0.70121 0.00105 0.70225 C 5 -1.05959 1.99942 5.05135 0.00883 7.05959 H 6 0.29775 0.00000 0.70121 0.00105 0.70225 H 7 0.29775 0.00000 0.70121 0.00105 0.70225 H 8 0.29775 0.00000 0.70121 0.00105 0.70225 C 9 -1.05959 1.99942 5.05135 0.00883 7.05959 H 10 0.29775 0.00000 0.70121 0.00105 0.70225 H 11 0.29775 0.00000 0.70121 0.00105 0.70225 H 12 0.29775 0.00000 0.70121 0.00105 0.70225 C 13 -1.05959 1.99942 5.05135 0.00883 7.05959 H 14 0.29775 0.00000 0.70121 0.00105 0.70225 H 15 0.29775 0.00000 0.70121 0.00105 0.70225 H 16 0.29775 0.00000 0.70121 0.00105 0.70225 P 17 1.66542 9.99814 3.28984 0.04660 13.33458 ======================================================================= * Total * 1.00000 17.99581 31.90973 0.09445 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90973 ( 99.7179% of 32) Natural Minimal Basis 49.90555 ( 99.8111% of 50) Natural Rydberg Basis 0.09445 ( 0.1889% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72336 0.27664 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99581 ( 99.977% of 18) Valence Lewis 31.72755 ( 99.149% of 32) ================== ============================ Total Lewis 49.72336 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22640 ( 0.453% of 50) Rydberg non-Lewis 0.05024 ( 0.100% of 50) ================== ============================ Total non-Lewis 0.27664 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98387) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.4993 0.0144 0.5004 0.0117 0.5004 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 2. (1.98387) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 -0.4993 0.0144 0.5004 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 3. (1.98387) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 0.5004 0.0117 -0.4993 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 4. (1.98028) BD ( 1) C 1 - P 17 ( 59.55%) 0.7717* C 1 s( 25.19%)p 2.97( 74.72%)d 0.00( 0.08%) 0.0002 0.5016 0.0172 -0.0020 -0.4990 0.0092 -0.4990 0.0092 -0.4990 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.45%) 0.6360* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98387) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 0.4993 -0.0144 0.5004 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98387) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 -0.5004 -0.0117 -0.4993 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98387) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.4993 -0.0144 -0.5004 -0.0117 0.5004 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98028) BD ( 1) C 5 - P 17 ( 59.55%) 0.7717* C 5 s( 25.19%)p 2.97( 74.72%)d 0.00( 0.08%) 0.0002 0.5016 0.0172 -0.0020 0.4990 -0.0092 0.4990 -0.0092 -0.4990 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.45%) 0.6360* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98387) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.4993 0.0144 -0.5004 -0.0117 -0.5004 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 10. (1.98387) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 0.4993 -0.0144 -0.5004 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 11. (1.98387) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 -0.5004 -0.0117 0.4993 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 12. (1.98028) BD ( 1) C 9 - P 17 ( 59.55%) 0.7717* C 9 s( 25.19%)p 2.97( 74.72%)d 0.00( 0.08%) 0.0002 0.5016 0.0172 -0.0020 -0.4990 0.0092 0.4990 -0.0092 0.4990 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.45%) 0.6360* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 13. (1.98387) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.4993 -0.0144 0.5004 0.0117 -0.5004 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 14. (1.98387) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 -0.4993 0.0144 -0.5004 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 15. (1.98387) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 0.5004 0.0117 0.4993 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 16. (1.98028) BD ( 1) C 13 - P 17 ( 59.55%) 0.7717* C 13 s( 25.19%)p 2.97( 74.72%)d 0.00( 0.08%) 0.0002 0.5016 0.0172 -0.0020 0.4990 -0.0092 -0.4990 0.0092 0.4990 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.45%) 0.6360* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.14%)p 0.59( 36.10%)d 0.04( 2.75%) 0.0000 -0.0233 0.7795 0.0566 0.0107 0.3467 0.0107 0.3467 0.0107 0.3467 0.0958 0.0958 0.0958 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0049 -0.6710 0.0050 0.6828 -0.0001 -0.0118 -0.0031 0.1785 -0.1754 0.1438 0.0022 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3806 0.0058 0.7816 0.2043 -0.0995 -0.1048 0.0022 -0.1438 29. (0.00016) RY*( 4) C 1 s( 23.45%)p 2.41( 56.59%)d 0.85( 19.96%) 0.0000 0.0307 0.4809 0.0475 0.0164 -0.4340 0.0164 -0.4340 0.0164 -0.4340 0.2579 0.2579 0.2579 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.71%)p 1.18( 6.76%)d15.32( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.15%)p 1.31( 6.73%)d17.10( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.76%)p 1.41( 6.69%)d18.61( 88.55%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.94%)d50.60( 98.06%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.94%)d50.56( 98.06%) 36. (0.00059) RY*( 1) H 2 s( 95.23%)p 0.05( 4.77%) -0.0018 0.9759 -0.1674 -0.0991 -0.0991 37. (0.00007) RY*( 2) H 2 s( 4.59%)p20.79( 95.41%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.23%)p 0.05( 4.77%) -0.0018 0.9759 -0.0991 -0.1674 -0.0991 41. (0.00007) RY*( 2) H 3 s( 4.59%)p20.79( 95.41%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.23%)p 0.05( 4.77%) -0.0018 0.9759 -0.0991 -0.0991 -0.1674 45. (0.00007) RY*( 2) H 4 s( 4.59%)p20.79( 95.41%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.14%)p 0.59( 36.10%)d 0.04( 2.75%) 0.0000 -0.0233 0.7795 0.0566 -0.0107 -0.3467 -0.0107 -0.3467 0.0107 0.3467 0.0958 -0.0958 -0.0958 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0049 -0.6710 0.0050 0.6828 0.0001 0.0118 0.0031 0.1785 -0.1754 -0.1438 -0.0022 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3806 0.0058 0.7816 0.2043 0.0995 0.1048 0.0022 -0.1438 51. (0.00016) RY*( 4) C 5 s( 23.45%)p 2.41( 56.59%)d 0.85( 19.96%) 0.0000 0.0307 0.4809 0.0475 -0.0164 0.4340 -0.0164 0.4340 0.0164 -0.4340 0.2579 -0.2579 -0.2579 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.71%)p 1.18( 6.76%)d15.32( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.15%)p 1.31( 6.73%)d17.10( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.76%)p 1.41( 6.69%)d18.61( 88.55%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.94%)d50.60( 98.06%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.94%)d50.56( 98.06%) 58. (0.00059) RY*( 1) H 6 s( 95.23%)p 0.05( 4.77%) -0.0018 0.9759 0.0991 0.1674 -0.0991 59. (0.00007) RY*( 2) H 6 s( 4.59%)p20.79( 95.41%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.23%)p 0.05( 4.77%) -0.0018 0.9759 0.0991 0.0991 -0.1674 63. (0.00007) RY*( 2) H 7 s( 4.59%)p20.79( 95.41%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.23%)p 0.05( 4.77%) -0.0018 0.9759 0.1674 0.0991 -0.0991 67. (0.00007) RY*( 2) H 8 s( 4.59%)p20.79( 95.41%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.14%)p 0.59( 36.10%)d 0.04( 2.75%) 0.0000 -0.0233 0.7795 0.0566 0.0107 0.3467 -0.0107 -0.3467 -0.0107 -0.3467 -0.0958 -0.0958 0.0958 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0049 0.6710 0.0050 0.6828 -0.0001 -0.0118 -0.0031 0.1785 0.1754 -0.1438 -0.0022 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3806 0.0058 0.7816 0.2043 -0.0995 0.1048 -0.0022 0.1438 73. (0.00016) RY*( 4) C 9 s( 23.45%)p 2.41( 56.59%)d 0.85( 19.96%) 0.0000 0.0307 0.4809 0.0475 0.0164 -0.4340 -0.0164 0.4340 -0.0164 0.4340 -0.2579 -0.2579 0.2579 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.71%)p 1.18( 6.76%)d15.32( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.15%)p 1.31( 6.73%)d17.10( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.76%)p 1.41( 6.69%)d18.61( 88.55%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.94%)d50.60( 98.06%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.94%)d50.56( 98.06%) 80. (0.00059) RY*( 1) H 10 s( 95.23%)p 0.05( 4.77%) -0.0018 0.9759 -0.1674 0.0991 0.0991 81. (0.00007) RY*( 2) H 10 s( 4.59%)p20.79( 95.41%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.23%)p 0.05( 4.77%) -0.0018 0.9759 -0.0991 0.1674 0.0991 85. (0.00007) RY*( 2) H 11 s( 4.59%)p20.79( 95.41%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.23%)p 0.05( 4.77%) -0.0018 0.9759 -0.0991 0.0991 0.1674 89. (0.00007) RY*( 2) H 12 s( 4.59%)p20.79( 95.41%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.14%)p 0.59( 36.10%)d 0.04( 2.75%) 0.0000 -0.0233 0.7795 0.0566 -0.0107 -0.3467 0.0107 0.3467 -0.0107 -0.3467 -0.0958 0.0958 -0.0958 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0049 0.6710 0.0050 0.6828 0.0001 0.0118 0.0031 0.1785 0.1754 0.1438 0.0022 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3806 0.0058 0.7816 0.2043 0.0995 -0.1048 -0.0022 0.1438 95. (0.00016) RY*( 4) C 13 s( 23.45%)p 2.41( 56.59%)d 0.85( 19.96%) 0.0000 0.0307 0.4809 0.0475 -0.0164 0.4340 0.0164 -0.4340 -0.0164 0.4340 -0.2579 0.2579 -0.2579 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.71%)p 1.18( 6.76%)d15.32( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.15%)p 1.31( 6.73%)d17.10( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.76%)p 1.41( 6.69%)d18.61( 88.55%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.94%)d50.60( 98.06%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.94%)d50.56( 98.06%) 102. (0.00059) RY*( 1) H 14 s( 95.23%)p 0.05( 4.77%) -0.0018 0.9759 0.1674 -0.0991 0.0991 103. (0.00007) RY*( 2) H 14 s( 4.59%)p20.79( 95.41%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.23%)p 0.05( 4.77%) -0.0018 0.9759 0.0991 -0.1674 0.0991 107. (0.00007) RY*( 2) H 15 s( 4.59%)p20.79( 95.41%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.23%)p 0.05( 4.77%) -0.0018 0.9759 0.0991 -0.0991 0.1674 111. (0.00007) RY*( 2) H 16 s( 4.59%)p20.79( 95.41%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00545) RY*( 1) P 17 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1217 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00545) RY*( 2) P 17 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1217 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00545) RY*( 3) P 17 s( 0.00%)p 1.00( 2.60%)d37.41( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00448) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00205) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.53%)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 0.1212 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1212 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.1212 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00438) BD*( 1) C 1 - H 2 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.4993 -0.0144 -0.5004 -0.0117 -0.5004 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 125. (0.00438) BD*( 1) C 1 - H 3 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 0.4993 -0.0144 -0.5004 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 126. (0.00438) BD*( 1) C 1 - H 4 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 -0.5004 -0.0117 0.4993 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 127. (0.04346) BD*( 1) C 1 - P 17 ( 40.45%) 0.6360* C 1 s( 25.19%)p 2.97( 74.72%)d 0.00( 0.08%) -0.0002 -0.5016 -0.0172 0.0020 0.4990 -0.0092 0.4990 -0.0092 0.4990 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.55%) -0.7717* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00438) BD*( 1) C 5 - H 6 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 -0.4993 0.0144 -0.5004 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00438) BD*( 1) C 5 - H 7 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 0.5004 0.0117 0.4993 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00438) BD*( 1) C 5 - H 8 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.4993 0.0144 0.5004 0.0117 -0.5004 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04346) BD*( 1) C 5 - P 17 ( 40.45%) 0.6360* C 5 s( 25.19%)p 2.97( 74.72%)d 0.00( 0.08%) -0.0002 -0.5016 -0.0172 0.0020 -0.4990 0.0092 -0.4990 0.0092 0.4990 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.55%) -0.7717* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00438) BD*( 1) C 9 - H 10 ( 35.22%) 0.5935* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.4993 -0.0144 0.5004 0.0117 0.5004 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 133. (0.00438) BD*( 1) C 9 - H 11 ( 35.22%) 0.5935* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 -0.4993 0.0144 0.5004 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 134. (0.00438) BD*( 1) C 9 - H 12 ( 35.22%) 0.5935* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 0.5004 0.0117 -0.4993 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 135. (0.04346) BD*( 1) C 9 - P 17 ( 40.45%) 0.6360* C 9 s( 25.19%)p 2.97( 74.72%)d 0.00( 0.08%) -0.0002 -0.5016 -0.0172 0.0020 0.4990 -0.0092 -0.4990 0.0092 -0.4990 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.55%) -0.7717* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 136. (0.00438) BD*( 1) C 13 - H 14 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.4993 0.0144 -0.5004 -0.0117 0.5004 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 137. (0.00438) BD*( 1) C 13 - H 15 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 0.4993 -0.0144 0.5004 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0030 ( 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. (0.00438) BD*( 1) C 13 - H 16 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 -0.5004 -0.0117 -0.4993 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. (0.04346) BD*( 1) C 13 - P 17 ( 40.45%) 0.6360* C 13 s( 25.19%)p 2.97( 74.72%)d 0.00( 0.08%) -0.0002 -0.5016 -0.0172 0.0020 -0.4990 0.0092 0.4990 -0.0092 -0.4990 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.55%) -0.7717* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 134.6 54.0 133.4 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 315.4 54.0 316.6 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 124.8 45.0 123.8 45.0 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.4 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.6 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 225.4 126.0 226.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 44.6 126.0 43.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 315.0 56.2 315.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 125.5 45.4 126.0 46.6 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 224.6 126.0 223.4 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 55.2 135.0 56.2 135.0 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.87 0.72 0.041 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - P 17 2.87 0.72 0.041 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - P 17 2.87 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 9 - P 17 2.87 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.87 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.87 0.72 0.041 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 1 - P 17 2.87 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - P 17 2.87 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.87 0.72 0.041 12. BD ( 1) C 9 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 5 - P 17 2.87 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.87 0.72 0.041 15. BD ( 1) C 13 - H 16 /135. BD*( 1) C 9 - P 17 2.87 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.71 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98387 -0.69149 135(v) 2. BD ( 1) C 1 - H 3 1.98387 -0.69149 139(v) 3. BD ( 1) C 1 - H 4 1.98387 -0.69149 131(v) 4. BD ( 1) C 1 - P 17 1.98028 -0.78568 131(g),135(g),139(g),129(v) 132(v),137(v) 5. BD ( 1) C 5 - H 6 1.98387 -0.69149 135(v) 6. BD ( 1) C 5 - H 7 1.98387 -0.69149 127(v) 7. BD ( 1) C 5 - H 8 1.98387 -0.69149 139(v) 8. BD ( 1) C 5 - P 17 1.98028 -0.78568 127(g),135(g),139(g),126(v) 133(v),136(v) 9. BD ( 1) C 9 - H 10 1.98387 -0.69149 127(v) 10. BD ( 1) C 9 - H 11 1.98387 -0.69149 131(v) 11. BD ( 1) C 9 - H 12 1.98387 -0.69149 139(v) 12. BD ( 1) C 9 - P 17 1.98028 -0.78568 127(g),131(g),139(g),124(v) 128(v),138(v) 13. BD ( 1) C 13 - H 14 1.98387 -0.69149 131(v) 14. BD ( 1) C 13 - H 15 1.98387 -0.69149 127(v) 15. BD ( 1) C 13 - H 16 1.98387 -0.69149 135(v) 16. BD ( 1) C 13 - P 17 1.98028 -0.78568 127(g),131(g),135(g),125(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25542 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25542 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25542 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25542 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49244 22. CR ( 2) P 17 1.99865 -7.46572 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96017 24. CR ( 4) P 17 1.99983 -4.96017 25. CR ( 5) P 17 1.99983 -4.96017 26. RY*( 1) C 1 0.00114 0.96542 27. RY*( 2) C 1 0.00094 0.65376 28. RY*( 3) C 1 0.00094 0.65376 29. RY*( 4) C 1 0.00016 0.83790 30. RY*( 5) C 1 0.00001 4.05515 31. RY*( 6) C 1 0.00001 2.03290 32. RY*( 7) C 1 0.00001 2.04826 33. RY*( 8) C 1 0.00001 2.05933 34. RY*( 9) C 1 0.00001 1.74765 35. RY*( 10) C 1 0.00001 1.74761 36. RY*( 1) H 2 0.00059 0.56884 37. RY*( 2) H 2 0.00007 2.06245 38. RY*( 3) H 2 0.00005 2.14027 39. RY*( 4) H 2 0.00000 2.81524 40. RY*( 1) H 3 0.00059 0.56884 41. RY*( 2) H 3 0.00007 2.06245 42. RY*( 3) H 3 0.00005 2.14027 43. RY*( 4) H 3 0.00000 2.81524 44. RY*( 1) H 4 0.00059 0.56884 45. RY*( 2) H 4 0.00007 2.06245 46. RY*( 3) H 4 0.00005 2.14027 47. RY*( 4) H 4 0.00000 2.81524 48. RY*( 1) C 5 0.00114 0.96542 49. RY*( 2) C 5 0.00094 0.65376 50. RY*( 3) C 5 0.00094 0.65376 51. RY*( 4) C 5 0.00016 0.83790 52. RY*( 5) C 5 0.00001 4.05515 53. RY*( 6) C 5 0.00001 2.03290 54. RY*( 7) C 5 0.00001 2.04826 55. RY*( 8) C 5 0.00001 2.05933 56. RY*( 9) C 5 0.00001 1.74765 57. RY*( 10) C 5 0.00001 1.74761 58. RY*( 1) H 6 0.00059 0.56884 59. RY*( 2) H 6 0.00007 2.06245 60. RY*( 3) H 6 0.00005 2.14027 61. RY*( 4) H 6 0.00000 2.81524 62. RY*( 1) H 7 0.00059 0.56884 63. RY*( 2) H 7 0.00007 2.06245 64. RY*( 3) H 7 0.00005 2.14027 65. RY*( 4) H 7 0.00000 2.81524 66. RY*( 1) H 8 0.00059 0.56884 67. RY*( 2) H 8 0.00007 2.06245 68. RY*( 3) H 8 0.00005 2.14027 69. RY*( 4) H 8 0.00000 2.81524 70. RY*( 1) C 9 0.00114 0.96542 71. RY*( 2) C 9 0.00094 0.65376 72. RY*( 3) C 9 0.00094 0.65376 73. RY*( 4) C 9 0.00016 0.83790 74. RY*( 5) C 9 0.00001 4.05515 75. RY*( 6) C 9 0.00001 2.03290 76. RY*( 7) C 9 0.00001 2.04826 77. RY*( 8) C 9 0.00001 2.05933 78. RY*( 9) C 9 0.00001 1.74765 79. RY*( 10) C 9 0.00001 1.74761 80. RY*( 1) H 10 0.00059 0.56884 81. RY*( 2) H 10 0.00007 2.06245 82. RY*( 3) H 10 0.00005 2.14027 83. RY*( 4) H 10 0.00000 2.81524 84. RY*( 1) H 11 0.00059 0.56884 85. RY*( 2) H 11 0.00007 2.06245 86. RY*( 3) H 11 0.00005 2.14027 87. RY*( 4) H 11 0.00000 2.81524 88. RY*( 1) H 12 0.00059 0.56884 89. RY*( 2) H 12 0.00007 2.06245 90. RY*( 3) H 12 0.00005 2.14027 91. RY*( 4) H 12 0.00000 2.81524 92. RY*( 1) C 13 0.00114 0.96542 93. RY*( 2) C 13 0.00094 0.65376 94. RY*( 3) C 13 0.00094 0.65376 95. RY*( 4) C 13 0.00016 0.83790 96. RY*( 5) C 13 0.00001 4.05515 97. RY*( 6) C 13 0.00001 2.03290 98. RY*( 7) C 13 0.00001 2.04826 99. RY*( 8) C 13 0.00001 2.05933 100. RY*( 9) C 13 0.00001 1.74765 101. RY*( 10) C 13 0.00001 1.74761 102. RY*( 1) H 14 0.00059 0.56884 103. RY*( 2) H 14 0.00007 2.06245 104. RY*( 3) H 14 0.00005 2.14027 105. RY*( 4) H 14 0.00000 2.81524 106. RY*( 1) H 15 0.00059 0.56884 107. RY*( 2) H 15 0.00007 2.06245 108. RY*( 3) H 15 0.00005 2.14027 109. RY*( 4) H 15 0.00000 2.81524 110. RY*( 1) H 16 0.00059 0.56884 111. RY*( 2) H 16 0.00007 2.06245 112. RY*( 3) H 16 0.00005 2.14027 113. RY*( 4) H 16 0.00000 2.81524 114. RY*( 1) P 17 0.00545 0.85474 115. RY*( 2) P 17 0.00545 0.85474 116. RY*( 3) P 17 0.00545 0.85474 117. RY*( 4) P 17 0.00448 0.65107 118. RY*( 5) P 17 0.00448 0.65107 119. RY*( 6) P 17 0.00205 0.50118 120. RY*( 7) P 17 0.00048 0.22995 121. RY*( 8) P 17 0.00048 0.22995 122. RY*( 9) P 17 0.00048 0.22995 123. RY*( 10) P 17 0.00000 3.25216 124. BD*( 1) C 1 - H 2 0.00438 0.27751 125. BD*( 1) C 1 - H 3 0.00438 0.27751 126. BD*( 1) C 1 - H 4 0.00438 0.27751 127. BD*( 1) C 1 - P 17 0.04346 0.03160 128. BD*( 1) C 5 - H 6 0.00438 0.27751 129. BD*( 1) C 5 - H 7 0.00438 0.27751 130. BD*( 1) C 5 - H 8 0.00438 0.27751 131. BD*( 1) C 5 - P 17 0.04346 0.03160 132. BD*( 1) C 9 - H 10 0.00438 0.27751 133. BD*( 1) C 9 - H 11 0.00438 0.27751 134. BD*( 1) C 9 - H 12 0.00438 0.27751 135. BD*( 1) C 9 - P 17 0.04346 0.03160 136. BD*( 1) C 13 - H 14 0.00438 0.27751 137. BD*( 1) C 13 - H 15 0.00438 0.27751 138. BD*( 1) C 13 - H 16 0.00438 0.27751 139. BD*( 1) C 13 - P 17 0.04346 0.03160 ------------------------------- Total Lewis 49.72336 ( 99.4467%) Valence non-Lewis 0.22640 ( 0.4528%) Rydberg non-Lewis 0.05024 ( 0.1005%) ------------------------------- 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 --- -0.0025 -0.0020 -0.0013 52.5253 52.5253 52.5253 Low frequencies --- 189.2279 213.8449 213.8449 Diagonal vibrational polarizability: 3.5336234 3.5336233 3.5336233 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 -- 189.2279 213.7684 213.7684 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0213 0.0276 0.0276 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.01 2 1 0.00 -0.20 0.20 -0.03 0.12 -0.12 -0.02 -0.27 0.27 3 1 0.20 0.00 -0.20 -0.13 0.02 0.13 0.24 -0.01 -0.24 4 1 -0.20 0.20 0.00 0.10 -0.10 0.01 -0.26 0.26 0.02 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 -0.01 6 1 -0.20 0.00 -0.20 0.27 -0.02 0.27 0.10 0.01 0.10 7 1 0.20 -0.20 0.00 -0.25 0.25 -0.01 -0.13 0.13 -0.02 8 1 0.00 0.20 0.20 0.02 -0.28 -0.28 -0.03 -0.12 -0.12 9 6 0.00 0.00 0.00 0.02 0.01 0.01 0.01 0.00 0.01 10 1 0.00 0.20 -0.20 0.03 0.13 -0.13 0.02 -0.27 0.28 11 1 0.20 0.00 0.20 0.14 0.02 0.14 -0.25 -0.01 -0.25 12 1 -0.20 -0.20 0.00 -0.10 -0.10 0.01 0.27 0.27 0.02 13 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.01 14 1 0.00 -0.20 -0.20 -0.02 -0.27 -0.27 0.03 -0.13 -0.13 15 1 -0.20 0.00 0.20 -0.26 -0.02 0.26 -0.10 0.01 0.10 16 1 0.20 0.20 0.00 0.24 0.24 -0.01 0.14 0.14 -0.02 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 213.7684 227.0393 227.0393 Red. masses -- 1.0255 2.3549 2.3549 Frc consts -- 0.0276 0.0715 0.0715 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.14 -0.07 -0.07 0.00 -0.12 0.12 2 1 0.00 0.19 -0.19 0.29 0.00 0.00 0.00 -0.17 0.17 3 1 -0.22 -0.03 0.22 0.15 -0.15 -0.15 -0.09 -0.25 0.09 4 1 0.22 -0.22 0.03 0.15 -0.15 -0.14 0.09 -0.09 0.26 5 6 0.00 -0.01 -0.01 -0.14 0.07 -0.07 0.00 0.12 0.12 6 1 -0.21 -0.03 -0.21 -0.15 0.15 -0.15 0.09 0.25 0.09 7 1 0.21 -0.21 -0.03 -0.15 0.15 -0.14 -0.09 0.09 0.26 8 1 0.00 0.18 0.18 -0.29 0.00 0.00 0.00 0.17 0.17 9 6 0.00 0.01 -0.01 0.14 0.07 0.07 0.00 0.12 -0.12 10 1 0.00 -0.18 0.18 0.29 0.00 0.00 0.00 0.17 -0.17 11 1 -0.20 0.03 -0.21 0.15 0.15 0.15 -0.09 0.25 -0.09 12 1 0.21 0.21 -0.03 0.15 0.15 0.14 0.09 0.09 -0.26 13 6 0.00 0.01 0.01 -0.14 -0.07 0.07 0.00 -0.12 -0.12 14 1 0.00 -0.19 -0.19 -0.29 0.00 0.00 0.00 -0.17 -0.17 15 1 -0.21 0.03 0.22 -0.15 -0.15 0.15 0.09 -0.25 -0.09 16 1 0.21 0.22 0.03 -0.15 -0.15 0.14 -0.09 -0.09 -0.26 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 270.2740 270.2740 270.2740 Red. masses -- 2.4756 2.4756 2.4756 Frc consts -- 0.1065 0.1065 0.1065 IR Inten -- 1.8079 1.8079 1.8079 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.10 0.14 0.03 0.03 0.00 -0.11 0.11 2 1 0.24 -0.01 -0.01 0.28 0.10 0.10 0.00 -0.18 0.18 3 1 0.05 -0.19 -0.20 0.14 -0.05 -0.05 -0.14 -0.31 0.05 4 1 0.05 -0.20 -0.19 0.15 -0.05 -0.04 0.14 -0.04 0.31 5 6 0.05 -0.09 0.10 0.00 -0.11 -0.10 0.14 0.03 -0.03 6 1 0.07 -0.18 0.20 -0.13 -0.32 -0.04 0.14 -0.04 0.04 7 1 0.05 -0.20 0.21 0.14 -0.05 -0.31 0.14 -0.04 0.04 8 1 0.25 0.00 0.01 0.01 -0.18 -0.18 0.27 0.10 -0.10 9 6 0.06 0.10 0.10 -0.14 0.04 0.04 0.00 -0.11 0.11 10 1 0.26 0.00 0.00 -0.26 0.10 0.10 0.00 -0.18 0.18 11 1 0.07 0.20 0.20 -0.14 -0.04 -0.03 0.14 -0.31 0.05 12 1 0.07 0.20 0.20 -0.14 -0.03 -0.03 -0.14 -0.04 0.31 13 6 0.05 0.10 -0.09 0.00 -0.10 -0.11 -0.14 0.03 -0.03 14 1 0.25 0.01 0.00 0.01 -0.18 -0.18 -0.27 0.10 -0.10 15 1 0.05 0.21 -0.20 0.14 -0.31 -0.05 -0.14 -0.04 0.04 16 1 0.07 0.20 -0.18 -0.14 -0.04 -0.32 -0.14 -0.04 0.04 17 15 -0.13 0.00 0.00 0.00 0.09 0.09 0.00 0.09 -0.09 10 11 12 A1 T2 T2 Frequencies -- 612.8939 759.0523 759.0523 Red. masses -- 3.9007 3.6265 3.6265 Frc consts -- 0.8633 1.2310 1.2310 IR Inten -- 0.0000 4.4224 4.4224 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.02 -0.04 -0.04 0.19 0.18 0.19 2 1 0.14 0.14 0.14 -0.23 -0.16 -0.17 0.16 0.18 0.17 3 1 0.14 0.14 0.14 0.00 0.09 0.11 0.20 0.21 0.21 4 1 0.14 0.14 0.14 -0.01 0.11 0.08 0.18 0.20 0.19 5 6 -0.15 -0.15 0.15 -0.06 -0.13 0.09 0.05 0.04 -0.10 6 1 -0.14 -0.14 0.14 -0.01 0.08 -0.05 0.20 0.19 -0.10 7 1 -0.14 -0.14 0.14 -0.16 -0.04 0.10 -0.08 -0.06 0.14 8 1 -0.14 -0.14 0.14 -0.25 -0.17 0.23 0.14 0.17 -0.06 9 6 0.15 -0.15 -0.15 -0.15 0.18 0.18 -0.12 0.06 0.07 10 1 0.14 -0.14 -0.14 -0.26 0.24 0.23 0.11 -0.04 -0.05 11 1 0.14 -0.14 -0.14 -0.17 0.12 0.12 -0.11 0.19 0.21 12 1 0.14 -0.14 -0.14 -0.16 0.11 0.12 -0.09 0.19 0.17 13 6 -0.15 0.15 -0.15 -0.07 0.10 -0.13 0.03 -0.08 0.02 14 1 -0.14 0.14 -0.14 -0.25 0.23 -0.17 0.13 -0.05 0.16 15 1 -0.14 0.14 -0.14 -0.17 0.11 -0.05 -0.10 0.17 -0.09 16 1 -0.14 0.14 -0.14 -0.01 -0.04 0.07 0.18 -0.07 0.16 17 15 0.00 0.00 0.00 0.16 -0.06 -0.06 -0.09 -0.12 -0.10 13 14 15 T2 T1 T1 Frequencies -- 759.0523 831.1895 831.1895 Red. masses -- 3.6265 1.1716 1.1716 Frc consts -- 1.2310 0.4769 0.4769 IR Inten -- 4.4224 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.02 0.04 0.01 -0.04 -0.05 0.04 0.01 2 1 0.01 -0.06 0.07 -0.20 -0.19 -0.07 0.27 0.14 0.22 3 1 -0.15 -0.17 -0.08 -0.12 -0.04 0.07 -0.09 -0.24 -0.22 4 1 0.17 0.11 0.20 0.12 0.19 0.24 0.09 -0.14 -0.03 5 6 -0.18 -0.14 0.14 0.05 -0.01 0.04 0.04 -0.04 -0.01 6 1 -0.15 -0.20 0.22 -0.09 0.04 -0.14 0.12 0.24 -0.19 7 1 -0.17 -0.24 0.23 0.09 0.22 -0.24 -0.12 0.08 0.03 8 1 -0.02 -0.06 0.07 -0.27 -0.22 0.14 -0.20 -0.07 0.19 9 6 -0.01 0.04 -0.03 -0.04 0.01 -0.04 0.05 0.04 0.01 10 1 0.00 -0.07 0.07 0.20 -0.19 -0.07 -0.27 0.14 0.22 11 1 0.15 -0.17 -0.08 0.12 -0.04 0.08 0.09 -0.24 -0.22 12 1 -0.17 0.11 0.20 -0.12 0.19 0.24 -0.09 -0.14 -0.04 13 6 0.18 -0.15 0.14 -0.05 -0.01 0.04 -0.04 -0.04 -0.01 14 1 0.03 -0.07 0.08 0.27 -0.22 0.14 0.20 -0.07 0.19 15 1 0.16 -0.20 0.22 0.09 0.04 -0.14 -0.12 0.24 -0.19 16 1 0.18 -0.24 0.23 -0.09 0.22 -0.24 0.12 0.07 0.04 17 15 0.00 0.12 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 831.1895 977.5222 977.5222 Red. masses -- 1.1716 1.2957 1.2957 Frc consts -- 0.4769 0.7295 0.7295 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.06 -0.06 0.07 -0.03 -0.03 2 1 0.00 0.11 -0.11 0.00 -0.10 0.10 -0.26 -0.19 -0.19 3 1 0.21 0.24 0.11 -0.22 -0.23 -0.11 0.01 0.13 0.18 4 1 -0.21 -0.11 -0.24 0.22 0.12 0.23 0.01 0.18 0.13 5 6 0.00 -0.04 -0.04 0.00 -0.06 -0.06 -0.07 0.03 -0.03 6 1 0.21 0.24 -0.11 0.22 0.23 -0.11 -0.01 -0.13 0.18 7 1 -0.21 -0.11 0.24 -0.22 -0.12 0.23 -0.01 -0.18 0.13 8 1 0.00 0.11 0.11 0.00 0.10 0.10 0.26 0.19 -0.19 9 6 0.00 0.04 -0.04 0.00 -0.06 0.06 0.07 0.03 0.03 10 1 0.00 -0.11 0.11 0.00 0.10 -0.10 -0.26 0.19 0.19 11 1 0.21 -0.24 -0.11 -0.22 0.23 0.11 0.01 -0.13 -0.18 12 1 -0.21 0.11 0.24 0.22 -0.12 -0.23 0.01 -0.18 -0.13 13 6 0.00 0.04 0.04 0.00 0.06 0.06 -0.07 -0.03 0.03 14 1 0.00 -0.11 -0.11 0.00 -0.10 -0.10 0.26 -0.19 0.19 15 1 0.21 -0.24 0.11 0.22 -0.23 0.11 -0.01 0.13 -0.18 16 1 -0.21 0.11 -0.24 -0.22 0.12 -0.23 -0.01 0.18 -0.13 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.5397 1013.5397 1013.5397 Red. masses -- 1.5929 1.5929 1.5929 Frc consts -- 0.9641 0.9641 0.9641 IR Inten -- 77.2735 77.2735 77.2735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.07 0.08 -0.03 -0.03 -0.02 0.04 0.03 2 1 0.02 0.15 -0.13 -0.27 -0.19 -0.20 0.16 0.11 0.12 3 1 0.27 0.26 0.11 0.02 0.17 0.23 0.02 -0.03 -0.07 4 1 -0.27 -0.14 -0.28 -0.01 0.22 0.14 0.04 -0.07 -0.02 5 6 0.03 -0.04 0.04 0.08 -0.04 0.01 0.02 0.07 0.07 6 1 -0.04 0.04 -0.10 0.06 0.20 -0.24 -0.26 -0.23 0.08 7 1 -0.02 0.11 -0.06 -0.05 0.19 -0.09 0.26 0.16 -0.29 8 1 -0.20 -0.15 0.14 -0.24 -0.14 0.20 -0.04 -0.17 -0.11 9 6 0.00 -0.07 0.07 0.07 0.01 0.02 0.05 0.04 0.04 10 1 0.00 0.14 -0.14 -0.18 0.14 0.13 -0.25 0.18 0.19 11 1 -0.27 0.27 0.13 0.00 -0.12 -0.18 -0.02 -0.09 -0.15 12 1 0.26 -0.12 -0.26 0.03 -0.19 -0.15 -0.03 -0.15 -0.08 13 6 -0.04 -0.04 0.04 0.08 0.01 -0.03 0.02 0.08 0.06 14 1 0.22 -0.17 0.16 -0.21 0.18 -0.13 -0.05 -0.10 -0.18 15 1 0.04 0.06 -0.12 -0.04 -0.09 0.17 0.26 -0.29 0.17 16 1 0.02 0.13 -0.07 0.06 -0.22 0.19 -0.26 0.08 -0.23 17 15 0.00 0.06 -0.07 -0.09 0.02 0.01 -0.02 -0.07 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1364.2141 1364.2141 1364.2141 Red. masses -- 1.2021 1.2021 1.2021 Frc consts -- 1.3182 1.3182 1.3182 IR Inten -- 20.8180 20.8180 20.8180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.05 0.06 0.06 0.04 0.03 0.03 2 1 0.04 0.00 0.04 -0.36 -0.16 -0.15 -0.21 -0.10 -0.09 3 1 0.01 0.05 0.02 -0.15 -0.36 -0.17 -0.11 -0.21 -0.08 4 1 0.03 0.01 0.04 -0.15 -0.17 -0.36 -0.10 -0.08 -0.21 5 6 0.04 0.05 -0.05 0.00 0.01 0.00 0.05 0.04 -0.04 6 1 -0.12 -0.30 0.14 -0.02 -0.03 0.01 -0.14 -0.29 0.11 7 1 -0.12 -0.14 0.30 0.00 -0.02 0.03 -0.14 -0.11 0.29 8 1 -0.30 -0.13 0.13 -0.03 -0.03 0.00 -0.29 -0.13 0.13 9 6 -0.01 0.01 0.00 -0.05 0.05 0.05 0.05 -0.04 -0.04 10 1 0.03 -0.03 0.00 0.33 -0.14 -0.14 -0.27 0.12 0.12 11 1 0.03 -0.03 0.00 0.13 -0.32 -0.15 -0.12 0.27 0.10 12 1 0.00 -0.02 -0.03 0.13 -0.15 -0.32 -0.13 0.10 0.27 13 6 -0.06 0.06 -0.06 0.00 0.00 0.00 0.03 -0.03 0.03 14 1 0.38 -0.16 0.16 -0.01 -0.01 -0.02 -0.19 0.09 -0.08 15 1 0.16 -0.38 0.17 0.01 0.01 -0.01 -0.09 0.19 -0.07 16 1 0.16 -0.17 0.38 -0.02 0.00 0.00 -0.09 0.07 -0.19 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1386.2503 1456.7806 1456.7806 Red. masses -- 1.1854 1.0484 1.0484 Frc consts -- 1.3422 1.3108 1.3108 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.04 0.02 -0.02 0.00 0.02 0.00 -0.02 2 1 -0.24 -0.11 -0.11 0.12 0.19 -0.10 0.16 -0.04 0.17 3 1 -0.11 -0.24 -0.11 -0.14 -0.14 0.03 -0.28 -0.02 0.26 4 1 -0.11 -0.11 -0.24 -0.22 0.24 0.02 -0.22 0.12 -0.14 5 6 -0.04 -0.04 0.04 -0.02 0.02 0.00 0.02 0.00 0.02 6 1 0.11 0.24 -0.11 0.22 0.14 0.12 -0.22 0.02 -0.24 7 1 0.11 0.11 -0.24 0.28 -0.26 -0.02 -0.14 0.03 0.14 8 1 0.24 0.11 -0.11 -0.16 -0.17 -0.04 0.12 -0.10 -0.19 9 6 0.04 -0.04 -0.04 -0.02 -0.02 0.00 -0.02 0.00 -0.02 10 1 -0.24 0.11 0.11 -0.12 0.19 -0.10 -0.16 -0.04 0.17 11 1 -0.11 0.24 0.11 0.14 -0.14 0.03 0.28 -0.02 0.27 12 1 -0.11 0.11 0.24 0.22 0.24 0.02 0.22 0.12 -0.14 13 6 -0.04 0.04 -0.04 0.02 0.02 0.00 -0.02 0.00 0.02 14 1 0.24 -0.11 0.11 0.16 -0.17 -0.04 -0.12 -0.11 -0.19 15 1 0.11 -0.24 0.11 -0.22 0.14 0.12 0.22 0.02 -0.24 16 1 0.11 -0.11 0.24 -0.28 -0.26 -0.02 0.14 0.03 0.14 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1456.7806 1463.7244 1463.7244 Red. masses -- 1.0484 1.0423 1.0423 Frc consts -- 1.3108 1.3158 1.3158 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.00 -0.02 0.02 -0.02 0.01 0.01 2 1 0.00 -0.26 0.26 0.00 0.25 -0.25 -0.17 -0.07 -0.07 3 1 -0.08 0.14 0.18 0.07 -0.15 -0.19 0.25 0.08 -0.19 4 1 0.07 -0.18 -0.14 -0.07 0.18 0.15 0.25 -0.19 0.08 5 6 0.00 0.02 0.02 0.00 0.02 0.02 0.02 -0.01 0.01 6 1 -0.08 0.14 -0.18 -0.07 0.15 -0.19 -0.25 -0.08 -0.19 7 1 0.07 -0.18 0.14 0.07 -0.18 0.15 -0.25 0.19 0.08 8 1 0.00 -0.26 -0.26 0.00 -0.25 -0.25 0.17 0.07 -0.07 9 6 0.00 -0.02 0.02 0.00 0.02 -0.02 -0.02 -0.01 -0.01 10 1 0.00 0.26 -0.25 0.00 -0.25 0.25 -0.17 0.07 0.07 11 1 -0.07 -0.14 -0.18 0.07 0.15 0.19 0.25 -0.08 0.19 12 1 0.08 0.18 0.14 -0.07 -0.18 -0.15 0.25 0.19 -0.08 13 6 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.02 0.01 -0.01 14 1 0.00 0.25 0.25 0.00 0.25 0.25 0.17 -0.07 0.07 15 1 -0.07 -0.14 0.18 -0.07 -0.15 0.19 -0.25 0.08 0.19 16 1 0.07 0.18 -0.14 0.07 0.18 -0.15 -0.25 -0.19 -0.08 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.9467 1481.9467 1481.9467 Red. masses -- 1.0408 1.0408 1.0408 Frc consts -- 1.3467 1.3467 1.3467 IR Inten -- 25.4445 25.4445 25.4445 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.02 -0.01 -0.01 0.02 -0.01 -0.01 2 1 0.00 -0.31 0.31 0.12 0.04 0.05 0.18 0.07 0.08 3 1 -0.07 0.19 0.22 -0.20 -0.08 0.13 -0.24 -0.07 0.18 4 1 0.08 -0.23 -0.18 -0.19 0.13 -0.08 -0.24 0.18 -0.08 5 6 -0.02 0.01 0.00 0.00 -0.02 -0.02 0.02 -0.01 0.01 6 1 0.19 0.08 0.12 0.07 -0.19 0.22 -0.25 -0.07 -0.20 7 1 0.19 -0.13 -0.07 -0.09 0.23 -0.18 -0.24 0.18 0.08 8 1 -0.11 -0.05 0.04 0.01 0.31 0.30 0.18 0.06 -0.09 9 6 0.00 0.02 -0.02 -0.02 0.00 0.00 0.02 0.01 0.01 10 1 0.00 -0.31 0.31 -0.10 0.04 0.05 0.19 -0.08 -0.07 11 1 0.08 0.18 0.23 0.17 -0.07 0.12 -0.26 0.08 -0.19 12 1 -0.08 -0.23 -0.18 0.17 0.11 -0.07 -0.26 -0.19 0.08 13 6 0.02 0.01 0.00 0.00 -0.02 -0.02 0.02 0.01 -0.01 14 1 0.11 -0.05 0.04 0.01 0.30 0.31 0.18 -0.09 0.06 15 1 -0.18 0.08 0.12 -0.09 -0.18 0.24 -0.25 0.09 0.18 16 1 -0.18 -0.12 -0.07 0.07 0.22 -0.19 -0.25 -0.20 -0.07 17 15 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 34 35 36 T2 T2 T2 Frequencies -- 3063.5637 3063.5637 3063.5637 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7119 5.7119 5.7119 IR Inten -- 4.8312 4.8312 4.8312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.00 0.00 0.01 -0.02 -0.02 -0.02 2 1 -0.18 0.18 0.18 0.06 -0.06 -0.06 -0.22 0.21 0.21 3 1 0.18 -0.18 0.18 -0.06 0.06 -0.06 0.22 -0.22 0.22 4 1 0.18 0.18 -0.18 -0.05 -0.05 0.05 0.22 0.22 -0.22 5 6 -0.01 -0.01 0.01 0.02 0.02 -0.02 0.01 0.01 0.00 6 1 0.16 -0.16 -0.15 -0.23 0.24 0.23 -0.06 0.06 0.06 7 1 0.15 0.15 0.16 -0.23 -0.23 -0.24 -0.06 -0.06 -0.07 8 1 -0.16 0.16 -0.16 0.24 -0.23 0.23 0.06 -0.06 0.06 9 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 10 1 -0.16 -0.15 -0.15 -0.05 -0.05 -0.05 0.24 0.24 0.24 11 1 0.15 0.15 -0.15 0.05 0.05 -0.05 -0.24 -0.24 0.24 12 1 0.15 -0.15 0.15 0.05 -0.05 0.05 -0.24 0.24 -0.24 13 6 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 14 1 -0.18 -0.18 0.18 -0.23 -0.22 0.22 -0.04 -0.04 0.04 15 1 0.17 0.18 0.17 0.23 0.23 0.23 0.04 0.04 0.04 16 1 0.17 -0.17 -0.18 0.22 -0.22 -0.23 0.04 -0.04 -0.05 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3065.2713 3157.6762 3157.6762 Red. masses -- 1.0332 1.1059 1.1059 Frc consts -- 5.7198 6.4969 6.4969 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.03 0.03 0.04 -0.02 -0.02 2 1 0.17 -0.17 -0.17 0.00 -0.01 0.01 -0.23 0.24 0.24 3 1 -0.17 0.17 -0.17 -0.21 0.20 -0.20 -0.11 0.12 -0.12 4 1 -0.17 -0.17 0.17 0.21 0.20 -0.20 -0.11 -0.12 0.12 5 6 -0.01 -0.01 0.01 0.00 0.03 0.03 -0.04 0.02 -0.02 6 1 0.17 -0.17 -0.17 0.21 -0.20 -0.20 0.11 -0.12 -0.12 7 1 0.17 0.17 0.17 -0.21 -0.20 -0.20 0.11 0.12 0.12 8 1 -0.17 0.17 -0.17 0.00 0.01 0.01 0.23 -0.24 0.24 9 6 0.01 -0.01 -0.01 0.00 0.03 -0.03 0.04 0.02 0.02 10 1 0.17 0.17 0.17 0.00 0.01 -0.01 -0.23 -0.24 -0.24 11 1 -0.17 -0.17 0.17 -0.21 -0.20 0.20 -0.11 -0.12 0.12 12 1 -0.17 0.17 -0.17 0.21 -0.20 0.20 -0.11 0.12 -0.12 13 6 -0.01 0.01 -0.01 0.00 -0.03 -0.03 -0.04 -0.02 0.02 14 1 -0.17 -0.17 0.17 0.00 -0.01 -0.01 0.23 0.24 -0.24 15 1 0.17 0.17 0.17 0.21 0.20 0.20 0.11 0.12 0.12 16 1 0.17 -0.17 -0.17 -0.21 0.20 0.20 0.11 -0.12 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3158.2040 3158.2040 3158.2040 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4869 6.4869 6.4869 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 0.03 0.01 -0.03 0.00 -0.03 0.03 2 1 -0.23 0.23 0.24 -0.16 0.17 0.17 0.00 -0.01 0.01 3 1 -0.20 0.20 -0.21 0.04 -0.03 0.03 -0.21 0.20 -0.20 4 1 -0.03 -0.04 0.03 -0.20 -0.21 0.20 0.21 0.20 -0.20 5 6 -0.03 0.03 0.01 0.04 -0.01 0.03 0.00 -0.03 -0.03 6 1 0.20 -0.20 -0.20 -0.03 0.03 0.04 -0.21 0.20 0.20 7 1 -0.04 -0.03 -0.03 -0.20 -0.21 -0.20 0.21 0.20 0.20 8 1 0.16 -0.17 0.17 -0.23 0.24 -0.23 0.00 0.00 -0.01 9 6 -0.04 -0.03 -0.01 -0.03 0.01 -0.03 0.00 0.03 -0.03 10 1 0.23 0.23 0.24 0.16 0.17 0.17 0.00 0.01 -0.01 11 1 0.20 0.20 -0.21 -0.04 -0.03 0.03 -0.21 -0.20 0.20 12 1 0.03 -0.04 0.03 0.20 -0.20 0.20 0.21 -0.20 0.20 13 6 0.03 0.03 0.01 -0.04 -0.01 0.03 0.00 0.03 0.03 14 1 -0.16 -0.17 0.17 0.23 0.24 -0.23 0.00 0.01 0.00 15 1 -0.20 -0.20 -0.20 0.03 0.03 0.04 -0.21 -0.20 -0.20 16 1 0.04 -0.03 -0.03 0.20 -0.20 -0.20 0.21 -0.20 -0.20 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3159.8628 3159.8628 3159.8628 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.4990 6.4990 6.4990 IR Inten -- 3.7234 3.7234 3.7234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 -0.01 0.04 -0.03 -0.04 0.02 0.02 2 1 0.15 -0.15 -0.15 0.07 -0.06 -0.08 0.23 -0.24 -0.24 3 1 -0.05 0.04 -0.04 0.26 -0.25 0.25 0.13 -0.13 0.13 4 1 0.19 0.19 -0.18 -0.19 -0.18 0.18 0.11 0.12 -0.11 5 6 0.01 0.03 0.04 -0.02 0.03 0.01 -0.04 0.02 -0.02 6 1 0.19 -0.18 -0.18 0.18 -0.18 -0.18 0.12 -0.12 -0.13 7 1 -0.26 -0.26 -0.25 -0.05 -0.05 -0.05 0.11 0.12 0.12 8 1 -0.08 0.09 -0.07 0.14 -0.14 0.15 0.23 -0.24 0.24 9 6 0.02 -0.01 0.03 0.01 0.04 -0.03 -0.04 -0.02 -0.02 10 1 -0.15 -0.15 -0.15 -0.09 -0.08 -0.09 0.23 0.23 0.23 11 1 0.05 0.04 -0.04 -0.26 -0.26 0.26 0.11 0.11 -0.12 12 1 -0.19 0.19 -0.18 0.19 -0.18 0.18 0.12 -0.13 0.12 13 6 -0.01 0.03 0.04 0.03 0.03 0.01 -0.04 -0.02 0.02 14 1 0.08 0.09 -0.07 -0.16 -0.16 0.16 0.22 0.23 -0.23 15 1 -0.19 -0.18 -0.18 -0.19 -0.19 -0.19 0.11 0.11 0.12 16 1 0.26 -0.26 -0.25 0.05 -0.04 -0.04 0.12 -0.13 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.80218 545.80218 545.80218 X 0.99469 0.00000 -0.10290 Y 0.10290 0.00000 0.99469 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15869 0.15869 0.15869 Rotational constants (GHZ): 3.30658 3.30658 3.30658 Zero-point vibrational energy 402081.4 (Joules/Mol) 96.09975 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.26 307.56 307.56 307.56 326.66 (Kelvin) 326.66 388.86 388.86 388.86 881.82 1092.11 1092.11 1092.11 1195.89 1195.89 1195.89 1406.43 1406.43 1458.26 1458.26 1458.26 1962.80 1962.80 1962.80 1994.50 2095.98 2095.98 2095.98 2105.97 2105.97 2132.19 2132.19 2132.19 4407.78 4407.78 4407.78 4410.24 4543.19 4543.19 4543.95 4543.95 4543.95 4546.33 4546.33 4546.33 Zero-point correction= 0.153145 (Hartree/Particle) Thermal correction to Energy= 0.161488 Thermal correction to Enthalpy= 0.162433 Thermal correction to Gibbs Free Energy= 0.124272 Sum of electronic and zero-point Energies= -500.674028 Sum of electronic and thermal Energies= -500.665684 Sum of electronic and thermal Enthalpies= -500.664740 Sum of electronic and thermal Free Energies= -500.702900 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.335 30.062 80.315 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.651 Vibrational 99.558 24.101 19.225 Vibration 1 0.633 1.855 2.235 Vibration 2 0.644 1.820 2.011 Vibration 3 0.644 1.820 2.011 Vibration 4 0.644 1.820 2.011 Vibration 5 0.651 1.800 1.902 Vibration 6 0.651 1.800 1.902 Vibration 7 0.674 1.728 1.594 Vibration 8 0.674 1.728 1.594 Vibration 9 0.674 1.728 1.594 Vibration 10 0.972 1.005 0.428 Q Log10(Q) Ln(Q) Total Bot 0.690094D-57 -57.161092 -131.618278 Total V=0 0.190736D+14 13.280432 30.579325 Vib (Bot) 0.167953D-68 -68.774811 -158.359855 Vib (Bot) 1 0.105796D+01 0.024471 0.056347 Vib (Bot) 2 0.927705D+00 -0.032590 -0.075041 Vib (Bot) 3 0.927705D+00 -0.032590 -0.075041 Vib (Bot) 4 0.927705D+00 -0.032590 -0.075041 Vib (Bot) 5 0.868625D+00 -0.061168 -0.140844 Vib (Bot) 6 0.868625D+00 -0.061168 -0.140844 Vib (Bot) 7 0.714958D+00 -0.145719 -0.335531 Vib (Bot) 8 0.714958D+00 -0.145719 -0.335531 Vib (Bot) 9 0.714958D+00 -0.145719 -0.335531 Vib (Bot) 10 0.240395D+00 -0.619075 -1.425474 Vib (V=0) 0.464208D+02 1.666713 3.837748 Vib (V=0) 1 0.167017D+01 0.222760 0.512923 Vib (V=0) 2 0.155387D+01 0.191414 0.440747 Vib (V=0) 3 0.155387D+01 0.191414 0.440747 Vib (V=0) 4 0.155387D+01 0.191414 0.440747 Vib (V=0) 5 0.150225D+01 0.176743 0.406966 Vib (V=0) 6 0.150225D+01 0.176743 0.406966 Vib (V=0) 7 0.137245D+01 0.137496 0.316596 Vib (V=0) 8 0.137245D+01 0.137496 0.316596 Vib (V=0) 9 0.137245D+01 0.137496 0.316596 Vib (V=0) 10 0.105479D+01 0.023165 0.053340 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120287D+05 4.080218 9.395049 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042441 -0.000042441 -0.000042441 2 1 -0.000011440 -0.000065552 -0.000065552 3 1 -0.000065552 -0.000011440 -0.000065552 4 1 -0.000065552 -0.000065552 -0.000011440 5 6 0.000042441 0.000042441 -0.000042441 6 1 0.000065552 0.000011440 -0.000065552 7 1 0.000065552 0.000065552 -0.000011440 8 1 0.000011440 0.000065552 -0.000065552 9 6 -0.000042441 0.000042441 0.000042441 10 1 -0.000011440 0.000065552 0.000065552 11 1 -0.000065552 0.000011440 0.000065552 12 1 -0.000065552 0.000065552 0.000011440 13 6 0.000042441 -0.000042441 0.000042441 14 1 0.000011440 -0.000065552 0.000065552 15 1 0.000065552 -0.000011440 0.000065552 16 1 0.000065552 -0.000065552 0.000011440 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065552 RMS 0.000049767 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 --- 0.00137 0.00181 0.00181 0.00181 0.00440 Eigenvalues --- 0.00440 0.00719 0.00719 0.00719 0.03896 Eigenvalues --- 0.03936 0.03936 0.03936 0.05290 0.05290 Eigenvalues --- 0.05290 0.06242 0.06242 0.09908 0.09908 Eigenvalues --- 0.09908 0.10189 0.10189 0.10189 0.11140 Eigenvalues --- 0.11140 0.16039 0.16039 0.16039 0.20323 Eigenvalues --- 0.35881 0.35881 0.35881 0.56589 0.64929 Eigenvalues --- 0.64929 0.64929 0.72790 0.72790 0.72790 Eigenvalues --- 0.83650 0.83650 0.83650 0.86580 0.86580 Angle between quadratic step and forces= 27.32 degrees. ClnCor: largest displacement from symmetrization is 1.52D-10 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.98266 -0.00004 0.00000 -0.00078 -0.00078 1.98189 Y1 1.98266 -0.00004 0.00000 -0.00078 -0.00078 1.98189 Z1 1.98266 -0.00004 0.00000 -0.00078 -0.00078 1.98189 X2 0.80216 -0.00001 0.00000 -0.00122 -0.00122 0.80094 Y2 3.18173 -0.00007 0.00000 -0.00117 -0.00117 3.18056 Z2 3.18173 -0.00007 0.00000 -0.00117 -0.00117 3.18056 X3 3.18173 -0.00007 0.00000 -0.00117 -0.00117 3.18056 Y3 0.80216 -0.00001 0.00000 -0.00122 -0.00122 0.80094 Z3 3.18173 -0.00007 0.00000 -0.00117 -0.00117 3.18056 X4 3.18173 -0.00007 0.00000 -0.00117 -0.00117 3.18056 Y4 3.18173 -0.00007 0.00000 -0.00117 -0.00117 3.18056 Z4 0.80216 -0.00001 0.00000 -0.00122 -0.00122 0.80094 X5 -1.98266 0.00004 0.00000 0.00078 0.00078 -1.98189 Y5 -1.98266 0.00004 0.00000 0.00078 0.00078 -1.98189 Z5 1.98266 -0.00004 0.00000 -0.00078 -0.00078 1.98189 X6 -3.18173 0.00007 0.00000 0.00117 0.00117 -3.18056 Y6 -0.80216 0.00001 0.00000 0.00122 0.00122 -0.80094 Z6 3.18173 -0.00007 0.00000 -0.00117 -0.00117 3.18056 X7 -3.18173 0.00007 0.00000 0.00117 0.00117 -3.18056 Y7 -3.18173 0.00007 0.00000 0.00117 0.00117 -3.18056 Z7 0.80216 -0.00001 0.00000 -0.00122 -0.00122 0.80094 X8 -0.80216 0.00001 0.00000 0.00122 0.00122 -0.80094 Y8 -3.18173 0.00007 0.00000 0.00117 0.00117 -3.18056 Z8 3.18173 -0.00007 0.00000 -0.00117 -0.00117 3.18056 X9 1.98266 -0.00004 0.00000 -0.00078 -0.00078 1.98189 Y9 -1.98266 0.00004 0.00000 0.00078 0.00078 -1.98189 Z9 -1.98266 0.00004 0.00000 0.00078 0.00078 -1.98189 X10 0.80216 -0.00001 0.00000 -0.00122 -0.00122 0.80094 Y10 -3.18173 0.00007 0.00000 0.00117 0.00117 -3.18056 Z10 -3.18173 0.00007 0.00000 0.00117 0.00117 -3.18056 X11 3.18173 -0.00007 0.00000 -0.00117 -0.00117 3.18056 Y11 -0.80216 0.00001 0.00000 0.00122 0.00122 -0.80094 Z11 -3.18173 0.00007 0.00000 0.00117 0.00117 -3.18056 X12 3.18173 -0.00007 0.00000 -0.00117 -0.00117 3.18056 Y12 -3.18173 0.00007 0.00000 0.00117 0.00117 -3.18056 Z12 -0.80216 0.00001 0.00000 0.00122 0.00122 -0.80094 X13 -1.98266 0.00004 0.00000 0.00078 0.00078 -1.98189 Y13 1.98266 -0.00004 0.00000 -0.00078 -0.00078 1.98189 Z13 -1.98266 0.00004 0.00000 0.00078 0.00078 -1.98189 X14 -0.80216 0.00001 0.00000 0.00122 0.00122 -0.80094 Y14 3.18173 -0.00007 0.00000 -0.00117 -0.00117 3.18056 Z14 -3.18173 0.00007 0.00000 0.00117 0.00117 -3.18056 X15 -3.18173 0.00007 0.00000 0.00117 0.00117 -3.18056 Y15 0.80216 -0.00001 0.00000 -0.00122 -0.00122 0.80094 Z15 -3.18173 0.00007 0.00000 0.00117 0.00117 -3.18056 X16 -3.18173 0.00007 0.00000 0.00117 0.00117 -3.18056 Y16 3.18173 -0.00007 0.00000 -0.00117 -0.00117 3.18056 Z16 -0.80216 0.00001 0.00000 0.00122 0.00122 -0.80094 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001219 0.001800 YES RMS Displacement 0.001065 0.001200 YES Predicted change in Energy=-1.200686D-06 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L4-020|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)|F P3817|23-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||Title Card Required||1,1|C,1.049181,1.049181,1.049181|H,0.424 483,1.6837,1.6837|H,1.6837,0.424483,1.6837|H,1.6837,1.6837,0.424483|C, -1.049181,-1.049181,1.049181|H,-1.6837,-0.424483,1.6837|H,-1.6837,-1.6 837,0.424483|H,-0.424483,-1.6837,1.6837|C,1.049181,-1.049181,-1.049181 |H,0.424483,-1.6837,-1.6837|H,1.6837,-0.424483,-1.6837|H,1.6837,-1.683 7,-0.424483|C,-1.049181,1.049181,-1.049181|H,-0.424483,1.6837,-1.6837| H,-1.6837,0.424483,-1.6837|H,-1.6837,1.6837,-0.424483|P,0.,0.,0.||Vers ion=EM64W-G09RevD.01|State=1-A1|HF=-500.8271724|RMSD=7.339e-009|RMSF=4 .977e-005|ZeroPoint=0.1531447|Thermal=0.1614883|Dipole=0.,0.,0.|Dipole Deriv=-0.2689601,0.0061912,0.0061912,0.0061912,-0.2689601,0.0061912,0. 0061912,0.0061912,-0.2689601,0.0506978,-0.0020872,-0.0020872,0.0302495 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,-0.01086797,0.00869887,-0.00869887,0.01049717,0.,0.,0.42272926||0.000 04244,0.00004244,0.00004244,0.00001144,0.00006555,0.00006555,0.0000655 5,0.00001144,0.00006555,0.00006555,0.00006555,0.00001144,-0.00004244,- 0.00004244,0.00004244,-0.00006555,-0.00001144,0.00006555,-0.00006555,- 0.00006555,0.00001144,-0.00001144,-0.00006555,0.00006555,0.00004244,-0 .00004244,-0.00004244,0.00001144,-0.00006555,-0.00006555,0.00006555,-0 .00001144,-0.00006555,0.00006555,-0.00006555,-0.00001144,-0.00004244,0 .00004244,-0.00004244,-0.00001144,0.00006555,-0.00006555,-0.00006555,0 .00001144,-0.00006555,-0.00006555,0.00006555,-0.00001144,0.,0.,0.|||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 12:07:01 2019.