Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4644. 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 09-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lr717\Desktop\3rdyearlab\P(CH3)4_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------ P(CH3)4 freq ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04889 1.04889 1.04889 H 1.68365 1.68365 0.42477 H 0.42477 1.68365 1.68365 H 1.68365 0.42477 1.68365 C -1.04889 -1.04889 1.04889 H -1.68365 -0.42477 1.68365 H -1.68365 -1.68365 0.42477 H -0.42477 -1.68365 1.68365 C 1.04889 -1.04889 -1.04889 H 0.42477 -1.68365 -1.68365 H 1.68365 -0.42477 -1.68365 H 1.68365 -1.68365 -0.42477 C -1.04889 1.04889 -1.04889 H -0.42477 1.68365 -1.68365 H -1.68365 0.42477 -1.68365 H -1.68365 1.68365 -0.42477 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 1.048894 1.048894 1.048894 2 1 0 1.683648 1.683648 0.424770 3 1 0 0.424770 1.683648 1.683648 4 1 0 1.683648 0.424770 1.683648 5 6 0 -1.048894 -1.048894 1.048894 6 1 0 -1.683648 -0.424770 1.683648 7 1 0 -1.683648 -1.683648 0.424770 8 1 0 -0.424770 -1.683648 1.683648 9 6 0 1.048894 -1.048894 -1.048894 10 1 0 0.424770 -1.683648 -1.683648 11 1 0 1.683648 -0.424770 -1.683648 12 1 0 1.683648 -1.683648 -0.424770 13 6 0 -1.048894 1.048894 -1.048894 14 1 0 -0.424770 1.683648 -1.683648 15 1 0 -1.683648 0.424770 -1.683648 16 1 0 -1.683648 1.683648 -0.424770 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093323 0.000000 3 H 1.093323 1.780322 0.000000 4 H 1.093323 1.780322 1.780322 0.000000 5 C 2.966720 3.914473 3.168814 3.168814 0.000000 6 H 3.168814 4.167599 2.981753 3.472809 1.093323 7 H 3.914473 4.762076 4.167599 4.167599 1.093323 8 H 3.168814 4.167599 3.472809 2.981753 1.093323 9 C 2.966720 3.168814 3.914473 3.168814 2.966720 10 H 3.914473 4.167599 4.762076 4.167599 3.168814 11 H 3.168814 2.981753 4.167599 3.472809 3.914473 12 H 3.168814 3.472809 4.167599 2.981753 3.168814 13 C 2.966720 3.168814 3.168814 3.914473 2.966720 14 H 3.168814 2.981753 3.472809 4.167599 3.914473 15 H 3.914473 4.167599 4.167599 4.762076 3.168814 16 H 3.168814 3.472809 2.981753 4.167599 3.168814 17 P 1.816738 2.418630 2.418630 2.418630 1.816738 6 7 8 9 10 6 H 0.000000 7 H 1.780322 0.000000 8 H 1.780322 1.780322 0.000000 9 C 3.914473 3.168814 3.168814 0.000000 10 H 4.167599 2.981753 3.472809 1.093323 0.000000 11 H 4.762076 4.167599 4.167599 1.093323 1.780322 12 H 4.167599 3.472809 2.981753 1.093323 1.780322 13 C 3.168814 3.168814 3.914473 2.966720 3.168814 14 H 4.167599 4.167599 4.762076 3.168814 3.472809 15 H 3.472809 2.981753 4.167599 3.168814 2.981753 16 H 2.981753 3.472809 4.167599 3.914473 4.167599 17 P 2.418630 2.418630 2.418630 1.816738 2.418630 11 12 13 14 15 11 H 0.000000 12 H 1.780322 0.000000 13 C 3.168814 3.914473 0.000000 14 H 2.981753 4.167599 1.093323 0.000000 15 H 3.472809 4.167599 1.093323 1.780322 0.000000 16 H 4.167599 4.762076 1.093323 1.780322 1.780322 17 P 2.418630 2.418630 1.816738 2.418630 2.418630 16 17 16 H 0.000000 17 P 2.418630 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 1.048894 1.048894 1.048894 2 1 0 1.683648 1.683648 0.424770 3 1 0 0.424770 1.683648 1.683648 4 1 0 1.683648 0.424770 1.683648 5 6 0 -1.048894 -1.048894 1.048894 6 1 0 -1.683648 -0.424770 1.683648 7 1 0 -1.683648 -1.683648 0.424770 8 1 0 -0.424770 -1.683648 1.683648 9 6 0 1.048894 -1.048894 -1.048894 10 1 0 0.424770 -1.683648 -1.683648 11 1 0 1.683648 -0.424770 -1.683648 12 1 0 1.683648 -1.683648 -0.424770 13 6 0 -1.048894 1.048894 -1.048894 14 1 0 -0.424770 1.683648 -1.683648 15 1 0 -1.683648 0.424770 -1.683648 16 1 0 -1.683648 1.683648 -0.424770 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3078545 3.3078545 3.3078545 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 262.6394729947 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=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) = -500.827171973 A.U. after 10 cycles NFock= 10 Conv=0.76D-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 0.10536408D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59211271. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.19D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.63D-02 3.20D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.76D-04 4.40D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.97D-06 4.90D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.04D-08 2.69D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.43D-11 1.94D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.53D-13 9.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34285 -10.37616 -10.37616 -10.37616 -10.37615 Alpha occ. eigenvalues -- -6.80825 -4.96980 -4.96980 -4.96980 -0.99265 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73301 -0.63371 Alpha occ. eigenvalues -- -0.63371 -0.63371 -0.60224 -0.60224 -0.57875 Alpha occ. eigenvalues -- -0.57875 -0.57875 -0.53925 -0.53925 -0.53925 Alpha virt. eigenvalues -- -0.11015 -0.11015 -0.11015 -0.10153 -0.05121 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00633 0.00633 0.00633 0.02556 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19720 0.19720 0.19720 0.24755 Alpha virt. eigenvalues -- 0.24755 0.29671 0.43576 0.43576 0.43576 Alpha virt. eigenvalues -- 0.46740 0.46740 0.46740 0.47392 0.56976 Alpha virt. eigenvalues -- 0.56976 0.57682 0.57682 0.57682 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69740 0.69740 0.69740 Alpha virt. eigenvalues -- 0.71106 0.71601 0.71601 0.71601 0.74103 Alpha virt. eigenvalues -- 0.74103 0.81602 0.81602 0.81602 1.09563 Alpha virt. eigenvalues -- 1.09563 1.09563 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23838 1.30716 1.30716 1.50564 1.50564 Alpha virt. eigenvalues -- 1.50564 1.75087 1.85231 1.85231 1.85231 Alpha virt. eigenvalues -- 1.85329 1.87424 1.87424 1.88003 1.88003 Alpha virt. eigenvalues -- 1.88003 1.93268 1.93268 1.93268 1.96515 Alpha virt. eigenvalues -- 1.96515 1.96515 2.14679 2.14679 2.14679 Alpha virt. eigenvalues -- 2.19095 2.19095 2.19095 2.19398 2.19398 Alpha virt. eigenvalues -- 2.41955 2.47500 2.47500 2.47500 2.61130 Alpha virt. eigenvalues -- 2.61130 2.65361 2.65361 2.65361 2.67378 Alpha virt. eigenvalues -- 2.67378 2.67378 2.95813 3.00644 3.00644 Alpha virt. eigenvalues -- 3.00644 3.22454 3.22454 3.22454 3.24323 Alpha virt. eigenvalues -- 3.24323 3.25155 3.25155 3.25155 3.34979 Alpha virt. eigenvalues -- 4.26246 4.27335 4.27335 4.27335 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34285 -10.37616 -10.37616 -10.37616 -10.37615 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00016 -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 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 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 -0.00005 -0.00005 -0.00009 0.00000 17 2S -0.00033 0.00082 0.00082 0.00157 0.00047 18 3PX 0.00003 0.00006 0.00009 0.00001 0.00008 19 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 20 3PZ -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 21 3 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 22 2S -0.00033 0.00157 0.00082 0.00082 0.00047 23 3PX -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 24 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 25 3PZ 0.00003 0.00001 0.00009 0.00006 0.00008 26 4 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 27 2S -0.00033 0.00082 0.00157 0.00082 0.00047 28 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 29 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 30 3PZ 0.00003 0.00009 0.00001 0.00006 0.00008 31 5 C 1S 0.00000 -0.49646 -0.49646 0.49646 0.49650 32 2S 0.00007 -0.02504 -0.02504 0.02504 0.02531 33 2PX 0.00005 -0.00016 -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 0.00069 0.00776 0.00776 -0.00776 -0.00964 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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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 0.00637 137 5XY 0.00000 0.01563 138 5XZ 0.00000 0.00000 0.01563 139 5YZ 0.00000 0.00000 0.00000 0.01563 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68071 3 2PX 0.71148 4 2PY 0.71148 5 2PZ 0.71148 6 3S 0.69090 7 3PX 0.34141 8 3PY 0.34141 9 3PZ 0.34141 10 4XX -0.01113 11 4YY -0.01113 12 4ZZ -0.01113 13 4XY 0.00731 14 4XZ 0.00731 15 4YZ 0.00731 16 2 H 1S 0.51536 17 2S 0.27859 18 3PX 0.00442 19 3PY 0.00442 20 3PZ 0.00399 21 3 H 1S 0.51536 22 2S 0.27859 23 3PX 0.00399 24 3PY 0.00442 25 3PZ 0.00442 26 4 H 1S 0.51536 27 2S 0.27859 28 3PX 0.00442 29 3PY 0.00399 30 3PZ 0.00442 31 5 C 1S 1.99197 32 2S 0.68071 33 2PX 0.71148 34 2PY 0.71148 35 2PZ 0.71148 36 3S 0.69090 37 3PX 0.34141 38 3PY 0.34141 39 3PZ 0.34141 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51536 47 2S 0.27859 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51536 52 2S 0.27859 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51536 57 2S 0.27859 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68071 63 2PX 0.71148 64 2PY 0.71148 65 2PZ 0.71148 66 3S 0.69090 67 3PX 0.34141 68 3PY 0.34141 69 3PZ 0.34141 70 4XX -0.01113 71 4YY -0.01113 72 4ZZ -0.01113 73 4XY 0.00731 74 4XZ 0.00731 75 4YZ 0.00731 76 10 H 1S 0.51536 77 2S 0.27859 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51536 82 2S 0.27859 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51536 87 2S 0.27859 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68071 93 2PX 0.71148 94 2PY 0.71148 95 2PZ 0.71148 96 3S 0.69090 97 3PX 0.34141 98 3PY 0.34141 99 3PZ 0.34141 100 4XX -0.01113 101 4YY -0.01113 102 4ZZ -0.01113 103 4XY 0.00731 104 4XZ 0.00731 105 4YZ 0.00731 106 14 H 1S 0.51536 107 2S 0.27859 108 3PX 0.00399 109 3PY 0.00442 110 3PZ 0.00442 111 15 H 1S 0.51536 112 2S 0.27859 113 3PX 0.00442 114 3PY 0.00399 115 3PZ 0.00442 116 16 H 1S 0.51536 117 2S 0.27859 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 1.21043 127 3PX 0.79621 128 3PY 0.79621 129 3PZ 0.79621 130 4S 0.15016 131 4PX 0.13227 132 4PY 0.13227 133 4PZ 0.13227 134 5XX 0.00066 135 5YY 0.00066 136 5ZZ 0.00066 137 5XY 0.05759 138 5XZ 0.05759 139 5YZ 0.05759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135524 0.377508 0.377508 0.377508 -0.032226 -0.001793 2 H 0.377508 0.484087 -0.016365 -0.016365 0.001666 0.000006 3 H 0.377508 -0.016365 0.484087 -0.016365 -0.001793 0.000785 4 H 0.377508 -0.016365 -0.016365 0.484087 -0.001793 -0.000137 5 C -0.032226 0.001666 -0.001793 -0.001793 5.135524 0.377508 6 H -0.001793 0.000006 0.000785 -0.000137 0.377508 0.484087 7 H 0.001666 -0.000029 0.000006 0.000006 0.377508 -0.016365 8 H -0.001793 0.000006 -0.000137 0.000785 0.377508 -0.016365 9 C -0.032226 -0.001793 0.001666 -0.001793 -0.032226 0.001666 10 H 0.001666 0.000006 -0.000029 0.000006 -0.001793 0.000006 11 H -0.001793 0.000785 0.000006 -0.000137 0.001666 -0.000029 12 H -0.001793 -0.000137 0.000006 0.000785 -0.001793 0.000006 13 C -0.032226 -0.001793 -0.001793 0.001666 -0.032226 -0.001793 14 H -0.001793 0.000785 -0.000137 0.000006 0.001666 0.000006 15 H 0.001666 0.000006 0.000006 -0.000029 -0.001793 -0.000137 16 H -0.001793 -0.000137 0.000785 0.000006 -0.001793 0.000785 17 P 0.345168 -0.021457 -0.021457 -0.021457 0.345168 -0.021457 7 8 9 10 11 12 1 C 0.001666 -0.001793 -0.032226 0.001666 -0.001793 -0.001793 2 H -0.000029 0.000006 -0.001793 0.000006 0.000785 -0.000137 3 H 0.000006 -0.000137 0.001666 -0.000029 0.000006 0.000006 4 H 0.000006 0.000785 -0.001793 0.000006 -0.000137 0.000785 5 C 0.377508 0.377508 -0.032226 -0.001793 0.001666 -0.001793 6 H -0.016365 -0.016365 0.001666 0.000006 -0.000029 0.000006 7 H 0.484087 -0.016365 -0.001793 0.000785 0.000006 -0.000137 8 H -0.016365 0.484087 -0.001793 -0.000137 0.000006 0.000785 9 C -0.001793 -0.001793 5.135524 0.377508 0.377508 0.377508 10 H 0.000785 -0.000137 0.377508 0.484087 -0.016365 -0.016365 11 H 0.000006 0.000006 0.377508 -0.016365 0.484087 -0.016365 12 H -0.000137 0.000785 0.377508 -0.016365 -0.016365 0.484087 13 C -0.001793 0.001666 -0.032226 -0.001793 -0.001793 0.001666 14 H 0.000006 -0.000029 -0.001793 -0.000137 0.000785 0.000006 15 H 0.000785 0.000006 -0.001793 0.000785 -0.000137 0.000006 16 H -0.000137 0.000006 0.001666 0.000006 0.000006 -0.000029 17 P -0.021457 -0.021457 0.345168 -0.021457 -0.021457 -0.021457 13 14 15 16 17 1 C -0.032226 -0.001793 0.001666 -0.001793 0.345168 2 H -0.001793 0.000785 0.000006 -0.000137 -0.021457 3 H -0.001793 -0.000137 0.000006 0.000785 -0.021457 4 H 0.001666 0.000006 -0.000029 0.000006 -0.021457 5 C -0.032226 0.001666 -0.001793 -0.001793 0.345168 6 H -0.001793 0.000006 -0.000137 0.000785 -0.021457 7 H -0.001793 0.000006 0.000785 -0.000137 -0.021457 8 H 0.001666 -0.000029 0.000006 0.000006 -0.021457 9 C -0.032226 -0.001793 -0.001793 0.001666 0.345168 10 H -0.001793 -0.000137 0.000785 0.000006 -0.021457 11 H -0.001793 0.000785 -0.000137 0.000006 -0.021457 12 H 0.001666 0.000006 0.000006 -0.000029 -0.021457 13 C 5.135524 0.377508 0.377508 0.377508 0.345168 14 H 0.377508 0.484087 -0.016365 -0.016365 -0.021457 15 H 0.377508 -0.016365 0.484087 -0.016365 -0.021457 16 H 0.377508 -0.016365 -0.016365 0.484087 -0.021457 17 P 0.345168 -0.021457 -0.021457 -0.021457 13.152365 Mulliken charges: 1 1 C -0.510781 2 H 0.193223 3 H 0.193223 4 H 0.193223 5 C -0.510781 6 H 0.193223 7 H 0.193223 8 H 0.193223 9 C -0.510781 10 H 0.193223 11 H 0.193223 12 H 0.193223 13 C -0.510781 14 H 0.193223 15 H 0.193223 16 H 0.193223 17 P 0.724442 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068889 5 C 0.068889 9 C 0.068889 13 C 0.068889 17 P 0.724442 APT charges: 1 1 C -0.269588 2 H 0.068672 3 H 0.068672 4 H 0.068672 5 C -0.269588 6 H 0.068672 7 H 0.068672 8 H 0.068672 9 C -0.269588 10 H 0.068672 11 H 0.068672 12 H 0.068672 13 C -0.269588 14 H 0.068672 15 H 0.068672 16 H 0.068672 17 P 1.254290 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063572 5 C -0.063572 9 C -0.063572 13 C -0.063572 17 P 1.254290 Electronic spatial extent (au): = 603.2810 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= -31.2621 YY= -31.2621 ZZ= -31.2621 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= 1.9889 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9206 YYYY= -246.9206 ZZZZ= -246.9206 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4153 XXZZ= -74.4153 YYZZ= -74.4153 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626394729947D+02 E-N=-1.693494936402D+03 KE= 4.978517270745D+02 Symmetry A KE= 2.853336705108D+02 Symmetry B1 KE= 7.083935218791D+01 Symmetry B2 KE= 7.083935218791D+01 Symmetry B3 KE= 7.083935218791D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342851 106.043711 2 (T2)--O -10.376158 15.881652 3 (T2)--O -10.376158 15.881652 4 (T2)--O -10.376158 15.881652 5 (A1)--O -10.376153 15.882461 6 (A1)--O -6.808252 15.682472 7 (T2)--O -4.969796 14.704891 8 (T2)--O -4.969796 14.704891 9 (T2)--O -4.969796 14.704891 10 (A1)--O -0.992650 1.499149 11 (T2)--O -0.890812 1.374053 12 (T2)--O -0.890812 1.374053 13 (T2)--O -0.890812 1.374053 14 (A1)--O -0.733006 1.627763 15 (T2)--O -0.633706 1.029635 16 (T2)--O -0.633706 1.029635 17 (T2)--O -0.633706 1.029635 18 (E)--O -0.602235 0.965639 19 (E)--O -0.602235 0.965639 20 (T1)--O -0.578754 1.048092 21 (T1)--O -0.578754 1.048092 22 (T1)--O -0.578754 1.048092 23 (T2)--O -0.539253 1.381353 24 (T2)--O -0.539253 1.381353 25 (T2)--O -0.539253 1.381353 26 (T2)--V -0.110150 1.504437 27 (T2)--V -0.110150 1.504437 28 (T2)--V -0.110150 1.504437 29 (A1)--V -0.101534 0.893297 30 (A1)--V -0.051214 2.725884 31 (E)--V -0.041280 0.829235 32 (E)--V -0.041280 0.829235 33 (T2)--V -0.038241 0.862900 34 (T2)--V -0.038241 0.862900 35 (T2)--V -0.038241 0.862900 36 (T2)--V 0.006333 1.143311 37 (T2)--V 0.006333 1.143311 38 (T2)--V 0.006333 1.143311 39 (T1)--V 0.025558 1.012184 40 (T1)--V 0.025558 1.012184 41 (T1)--V 0.025558 1.012184 42 (T2)--V 0.197203 1.952447 43 (T2)--V 0.197203 1.952447 44 (T2)--V 0.197203 1.952447 45 (E)--V 0.247551 1.735116 46 (E)--V 0.247551 1.735116 47 (A1)--V 0.296709 1.650430 48 (T2)--V 0.435758 1.925216 49 (T2)--V 0.435758 1.925216 50 (T2)--V 0.435758 1.925216 51 (T2)--V 0.467398 1.878271 52 (T2)--V 0.467398 1.878271 53 (T2)--V 0.467398 1.878271 54 (A1)--V 0.473920 1.859343 55 (E)--V 0.569764 1.891070 56 (E)--V 0.569764 1.891070 57 (T1)--V 0.576816 1.779362 58 (T1)--V 0.576816 1.779362 59 (T1)--V 0.576816 1.779362 60 (T2)--V 0.685456 2.265028 61 (T2)--V 0.685456 2.265028 62 (T2)--V 0.685456 2.265028 63 (T1)--V 0.697401 2.477554 64 (T1)--V 0.697401 2.477554 65 (T1)--V 0.697401 2.477554 66 (A1)--V 0.711060 2.551953 67 (T2)--V 0.716014 2.657520 68 (T2)--V 0.716014 2.657520 69 (T2)--V 0.716014 2.657520 70 (E)--V 0.741035 2.421996 71 (E)--V 0.741035 2.421996 72 (T2)--V 0.816017 2.752011 73 (T2)--V 0.816017 2.752011 74 (T2)--V 0.816017 2.752011 75 (T2)--V 1.095631 2.254543 76 (T2)--V 1.095631 2.254543 77 (T2)--V 1.095631 2.254543 78 (T1)--V 1.228251 2.454478 79 (T1)--V 1.228251 2.454478 80 (T1)--V 1.228251 2.454478 81 (A1)--V 1.238385 2.314965 82 (E)--V 1.307156 2.553878 83 (E)--V 1.307156 2.553878 84 (T2)--V 1.505639 2.729127 85 (T2)--V 1.505639 2.729127 86 (T2)--V 1.505639 2.729127 87 (A1)--V 1.750867 3.727872 88 (T1)--V 1.852313 2.841507 89 (T1)--V 1.852313 2.841507 90 (T1)--V 1.852313 2.841507 91 (A2)--V 1.853291 2.835587 92 (E)--V 1.874237 3.113339 93 (E)--V 1.874237 3.113339 94 (T2)--V 1.880027 3.197172 95 (T2)--V 1.880027 3.197172 96 (T2)--V 1.880027 3.197172 97 (T1)--V 1.932678 3.277127 98 (T1)--V 1.932678 3.277127 99 (T1)--V 1.932678 3.277127 100 (T2)--V 1.965148 3.591037 101 (T2)--V 1.965148 3.591037 102 (T2)--V 1.965148 3.591037 103 (T1)--V 2.146791 3.208551 104 (T1)--V 2.146791 3.208551 105 (T1)--V 2.146791 3.208551 106 (T2)--V 2.190947 3.327746 107 (T2)--V 2.190947 3.327746 108 (T2)--V 2.190947 3.327746 109 (E)--V 2.193980 3.378977 110 (E)--V 2.193980 3.378977 111 (A1)--V 2.419546 3.506935 112 (T2)--V 2.475004 3.540301 113 (T2)--V 2.475004 3.540301 114 (T2)--V 2.475004 3.540301 115 (E)--V 2.611301 3.783843 116 (E)--V 2.611301 3.783843 117 (T1)--V 2.653608 3.780529 118 (T1)--V 2.653608 3.780529 119 (T1)--V 2.653608 3.780529 120 (T2)--V 2.673776 3.825211 121 (T2)--V 2.673776 3.825211 122 (T2)--V 2.673776 3.825211 123 (A1)--V 2.958131 5.191561 124 (T2)--V 3.006440 4.925638 125 (T2)--V 3.006440 4.925638 126 (T2)--V 3.006440 4.925638 127 (T2)--V 3.224538 5.073113 128 (T2)--V 3.224538 5.073113 129 (T2)--V 3.224538 5.073113 130 (E)--V 3.243232 5.075944 131 (E)--V 3.243232 5.075944 132 (T1)--V 3.251551 5.055121 133 (T1)--V 3.251551 5.055121 134 (T1)--V 3.251551 5.055121 135 (A1)--V 3.349788 10.515854 136 (A1)--V 4.262457 9.986798 137 (T2)--V 4.273347 10.004860 138 (T2)--V 4.273347 10.004860 139 (T2)--V 4.273347 10.004860 Total kinetic energy from orbitals= 4.978517270745D+02 Exact polarizability: 60.541 0.000 60.541 0.000 0.000 60.541 Approx polarizability: 83.322 0.000 83.322 0.000 0.000 83.322 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: P(CH3)4 freq Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25533 2 C 1 S Val( 2S) 1.20602 -0.52901 3 C 1 S Ryd( 3S) 0.00142 1.00825 4 C 1 S Ryd( 4S) 0.00001 4.10815 5 C 1 px Val( 2p) 1.28191 -0.31703 6 C 1 px Ryd( 3p) 0.00146 0.48996 7 C 1 py Val( 2p) 1.28191 -0.31703 8 C 1 py Ryd( 3p) 0.00146 0.48996 9 C 1 pz Val( 2p) 1.28191 -0.31703 10 C 1 pz Ryd( 3p) 0.00146 0.48996 11 C 1 dxy Ryd( 3d) 0.00094 2.23928 12 C 1 dxz Ryd( 3d) 0.00094 2.23928 13 C 1 dyz Ryd( 3d) 0.00094 2.23928 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75458 15 C 1 dz2 Ryd( 3d) 0.00010 1.75458 16 H 2 S Val( 1S) 0.70114 -0.07624 17 H 2 S Ryd( 2S) 0.00056 0.49627 18 H 2 px Ryd( 2p) 0.00017 2.37129 19 H 2 py Ryd( 2p) 0.00017 2.37129 20 H 2 pz Ryd( 2p) 0.00014 2.35309 21 H 3 S Val( 1S) 0.70114 -0.07624 22 H 3 S Ryd( 2S) 0.00056 0.49627 23 H 3 px Ryd( 2p) 0.00014 2.35309 24 H 3 py Ryd( 2p) 0.00017 2.37129 25 H 3 pz Ryd( 2p) 0.00017 2.37129 26 H 4 S Val( 1S) 0.70114 -0.07624 27 H 4 S Ryd( 2S) 0.00056 0.49627 28 H 4 px Ryd( 2p) 0.00017 2.37129 29 H 4 py Ryd( 2p) 0.00014 2.35309 30 H 4 pz Ryd( 2p) 0.00017 2.37129 31 C 5 S Cor( 1S) 1.99942 -10.25533 32 C 5 S Val( 2S) 1.20602 -0.52901 33 C 5 S Ryd( 3S) 0.00142 1.00825 34 C 5 S Ryd( 4S) 0.00001 4.10815 35 C 5 px Val( 2p) 1.28191 -0.31703 36 C 5 px Ryd( 3p) 0.00146 0.48996 37 C 5 py Val( 2p) 1.28191 -0.31703 38 C 5 py Ryd( 3p) 0.00146 0.48996 39 C 5 pz Val( 2p) 1.28191 -0.31703 40 C 5 pz Ryd( 3p) 0.00146 0.48996 41 C 5 dxy Ryd( 3d) 0.00094 2.23928 42 C 5 dxz Ryd( 3d) 0.00094 2.23928 43 C 5 dyz Ryd( 3d) 0.00094 2.23928 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75458 45 C 5 dz2 Ryd( 3d) 0.00010 1.75458 46 H 6 S Val( 1S) 0.70114 -0.07624 47 H 6 S Ryd( 2S) 0.00056 0.49627 48 H 6 px Ryd( 2p) 0.00017 2.37129 49 H 6 py Ryd( 2p) 0.00014 2.35309 50 H 6 pz Ryd( 2p) 0.00017 2.37129 51 H 7 S Val( 1S) 0.70114 -0.07624 52 H 7 S Ryd( 2S) 0.00056 0.49627 53 H 7 px Ryd( 2p) 0.00017 2.37129 54 H 7 py Ryd( 2p) 0.00017 2.37129 55 H 7 pz Ryd( 2p) 0.00014 2.35309 56 H 8 S Val( 1S) 0.70114 -0.07624 57 H 8 S Ryd( 2S) 0.00056 0.49627 58 H 8 px Ryd( 2p) 0.00014 2.35309 59 H 8 py Ryd( 2p) 0.00017 2.37129 60 H 8 pz Ryd( 2p) 0.00017 2.37129 61 C 9 S Cor( 1S) 1.99942 -10.25533 62 C 9 S Val( 2S) 1.20602 -0.52901 63 C 9 S Ryd( 3S) 0.00142 1.00825 64 C 9 S Ryd( 4S) 0.00001 4.10815 65 C 9 px Val( 2p) 1.28191 -0.31703 66 C 9 px Ryd( 3p) 0.00146 0.48996 67 C 9 py Val( 2p) 1.28191 -0.31703 68 C 9 py Ryd( 3p) 0.00146 0.48996 69 C 9 pz Val( 2p) 1.28191 -0.31703 70 C 9 pz Ryd( 3p) 0.00146 0.48996 71 C 9 dxy Ryd( 3d) 0.00094 2.23928 72 C 9 dxz Ryd( 3d) 0.00094 2.23928 73 C 9 dyz Ryd( 3d) 0.00094 2.23928 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75458 75 C 9 dz2 Ryd( 3d) 0.00010 1.75458 76 H 10 S Val( 1S) 0.70114 -0.07624 77 H 10 S Ryd( 2S) 0.00056 0.49627 78 H 10 px Ryd( 2p) 0.00014 2.35309 79 H 10 py Ryd( 2p) 0.00017 2.37129 80 H 10 pz Ryd( 2p) 0.00017 2.37129 81 H 11 S Val( 1S) 0.70114 -0.07624 82 H 11 S Ryd( 2S) 0.00056 0.49627 83 H 11 px Ryd( 2p) 0.00017 2.37129 84 H 11 py Ryd( 2p) 0.00014 2.35309 85 H 11 pz Ryd( 2p) 0.00017 2.37129 86 H 12 S Val( 1S) 0.70114 -0.07624 87 H 12 S Ryd( 2S) 0.00056 0.49627 88 H 12 px Ryd( 2p) 0.00017 2.37129 89 H 12 py Ryd( 2p) 0.00017 2.37129 90 H 12 pz Ryd( 2p) 0.00014 2.35309 91 C 13 S Cor( 1S) 1.99942 -10.25533 92 C 13 S Val( 2S) 1.20602 -0.52901 93 C 13 S Ryd( 3S) 0.00142 1.00825 94 C 13 S Ryd( 4S) 0.00001 4.10815 95 C 13 px Val( 2p) 1.28191 -0.31703 96 C 13 px Ryd( 3p) 0.00146 0.48996 97 C 13 py Val( 2p) 1.28191 -0.31703 98 C 13 py Ryd( 3p) 0.00146 0.48996 99 C 13 pz Val( 2p) 1.28191 -0.31703 100 C 13 pz Ryd( 3p) 0.00146 0.48996 101 C 13 dxy Ryd( 3d) 0.00094 2.23928 102 C 13 dxz Ryd( 3d) 0.00094 2.23928 103 C 13 dyz Ryd( 3d) 0.00094 2.23928 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75458 105 C 13 dz2 Ryd( 3d) 0.00010 1.75458 106 H 14 S Val( 1S) 0.70114 -0.07624 107 H 14 S Ryd( 2S) 0.00056 0.49627 108 H 14 px Ryd( 2p) 0.00014 2.35309 109 H 14 py Ryd( 2p) 0.00017 2.37129 110 H 14 pz Ryd( 2p) 0.00017 2.37129 111 H 15 S Val( 1S) 0.70114 -0.07624 112 H 15 S Ryd( 2S) 0.00056 0.49627 113 H 15 px Ryd( 2p) 0.00017 2.37129 114 H 15 py Ryd( 2p) 0.00014 2.35309 115 H 15 pz Ryd( 2p) 0.00017 2.37129 116 H 16 S Val( 1S) 0.70114 -0.07624 117 H 16 S Ryd( 2S) 0.00056 0.49627 118 H 16 px Ryd( 2p) 0.00017 2.37129 119 H 16 py Ryd( 2p) 0.00017 2.37129 120 H 16 pz Ryd( 2p) 0.00014 2.35309 121 P 17 S Cor( 1S) 2.00000 -76.49198 122 P 17 S Cor( 2S) 1.99865 -7.46629 123 P 17 S Val( 3S) 1.03727 -0.56906 124 P 17 S Ryd( 4S) 0.00204 0.50114 125 P 17 S Ryd( 5S) 0.00000 3.25245 126 P 17 px Cor( 2p) 1.99983 -4.96018 127 P 17 px Val( 3p) 0.75058 -0.24758 128 P 17 px Ryd( 4p) 0.00056 0.22888 129 P 17 py Cor( 2p) 1.99983 -4.96018 130 P 17 py Val( 3p) 0.75058 -0.24758 131 P 17 py Ryd( 4p) 0.00056 0.22888 132 P 17 pz Cor( 2p) 1.99983 -4.96018 133 P 17 pz Val( 3p) 0.75058 -0.24758 134 P 17 pz Ryd( 4p) 0.00056 0.22888 135 P 17 dxy Ryd( 3d) 0.01132 0.87814 136 P 17 dxz Ryd( 3d) 0.01132 0.87814 137 P 17 dyz Ryd( 3d) 0.01132 0.87814 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65122 139 P 17 dz2 Ryd( 3d) 0.00448 0.65122 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 -1.06000 1.99942 5.05176 0.00882 7.06000 H 2 0.29782 0.00000 0.70114 0.00104 0.70218 H 3 0.29782 0.00000 0.70114 0.00104 0.70218 H 4 0.29782 0.00000 0.70114 0.00104 0.70218 C 5 -1.06000 1.99942 5.05176 0.00882 7.06000 H 6 0.29782 0.00000 0.70114 0.00104 0.70218 H 7 0.29782 0.00000 0.70114 0.00104 0.70218 H 8 0.29782 0.00000 0.70114 0.00104 0.70218 C 9 -1.06000 1.99942 5.05176 0.00882 7.06000 H 10 0.29782 0.00000 0.70114 0.00104 0.70218 H 11 0.29782 0.00000 0.70114 0.00104 0.70218 H 12 0.29782 0.00000 0.70114 0.00104 0.70218 C 13 -1.06000 1.99942 5.05176 0.00882 7.06000 H 14 0.29782 0.00000 0.70114 0.00104 0.70218 H 15 0.29782 0.00000 0.70114 0.00104 0.70218 H 16 0.29782 0.00000 0.70114 0.00104 0.70218 P 17 1.66620 9.99814 3.28902 0.04664 13.33380 ======================================================================= * Total * 1.00000 17.99581 31.90973 0.09446 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90973 ( 99.7179% of 32) Natural Minimal Basis 49.90554 ( 99.8111% of 50) Natural Rydberg Basis 0.09446 ( 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 49.72329 0.27671 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72749 ( 99.148% of 32) ================== ============================ Total Lewis 49.72329 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22643 ( 0.453% of 50) Rydberg non-Lewis 0.05028 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27671 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98386) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 0.5005 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 2. (1.98386) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 -0.4992 0.0144 0.5005 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.56%) 0.7717* C 1 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.4989 0.0092 -0.4989 0.0092 -0.4989 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 0.4992 -0.0144 0.5005 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98386) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 -0.5005 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98386) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.56%) 0.7717* C 5 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.4989 -0.0092 0.4989 -0.0092 -0.4989 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98386) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 10. (1.98386) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 0.4992 -0.0144 -0.5005 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 11. (1.98386) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 -0.5005 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.56%) 0.7717* C 9 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.4989 0.0092 0.4989 -0.0092 0.4989 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 13. (1.98386) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 14. (1.98386) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 -0.4992 0.0144 -0.5005 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 15. (1.98386) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 0.5005 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.56%) 0.7717* C 13 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.4989 -0.0092 -0.4989 0.0092 0.4989 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 0.0106 0.3467 0.0106 0.3467 0.0106 0.3467 0.0960 0.0960 0.0960 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1435 0.0022 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 -0.1047 0.0022 -0.1435 29. (0.00016) RY*( 4) C 1 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.98%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4341 0.0164 -0.4341 0.0164 -0.4341 0.2581 0.2581 0.2581 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.76%)d15.28( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.16%)p 1.30( 6.72%)d17.07( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.74( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 -0.0989 -0.1669 37. (0.00007) RY*( 2) H 2 s( 4.56%)p20.91( 95.44%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1669 -0.0989 -0.0989 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.91( 95.44%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 -0.1669 -0.0989 45. (0.00007) RY*( 2) H 4 s( 4.56%)p20.91( 95.44%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 -0.0106 -0.3467 -0.0106 -0.3467 0.0106 0.3467 0.0960 -0.0960 -0.0960 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1435 -0.0022 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 0.1047 0.0022 -0.1435 51. (0.00016) RY*( 4) C 5 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.98%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4341 -0.0164 0.4341 0.0164 -0.4341 0.2581 -0.2581 -0.2581 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.18( 6.76%)d15.28( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.16%)p 1.30( 6.72%)d17.07( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.74( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 0.1669 -0.0989 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.91( 95.44%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 0.0989 -0.1669 63. (0.00007) RY*( 2) H 7 s( 4.56%)p20.91( 95.44%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1669 0.0989 -0.0989 67. (0.00007) RY*( 2) H 8 s( 4.56%)p20.91( 95.44%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 0.0106 0.3467 -0.0106 -0.3467 -0.0106 -0.3467 -0.0960 -0.0960 0.0960 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1435 -0.0022 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 0.1047 -0.0022 0.1435 73. (0.00016) RY*( 4) C 9 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.98%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4341 -0.0164 0.4341 -0.0164 0.4341 -0.2581 -0.2581 0.2581 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.73%)p 1.18( 6.76%)d15.28( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.16%)p 1.30( 6.72%)d17.07( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.74( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1669 0.0989 0.0989 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.91( 95.44%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 0.1669 0.0989 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.91( 95.44%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 0.0989 0.1669 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.91( 95.44%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 -0.0106 -0.3467 0.0106 0.3467 -0.0106 -0.3467 -0.0960 0.0960 -0.0960 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1435 0.0022 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 -0.1047 -0.0022 0.1435 95. (0.00016) RY*( 4) C 13 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.98%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4341 0.0164 -0.4341 -0.0164 0.4341 -0.2581 0.2581 -0.2581 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.73%)p 1.18( 6.76%)d15.28( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.16%)p 1.30( 6.72%)d17.07( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.74( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1669 -0.0989 0.0989 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.91( 95.44%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 -0.1669 0.0989 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.91( 95.44%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 -0.0989 0.1669 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.91( 95.44%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00545) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.32( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1220 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00545) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.32( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1220 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00545) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.32( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00448) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.53%)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 0.9925 0.1214 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 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1214 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 0.9925 0.0000 0.0000 0.0000 0.0000 0.1214 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 -0.5005 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 0.4992 -0.0144 -0.5005 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.44%) 0.6359* C 1 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.4989 -0.0092 0.4989 -0.0092 0.4989 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7717* 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. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 -0.4992 0.0144 -0.5005 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 0.5005 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.44%) 0.6359* C 5 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.4989 0.0092 -0.4989 0.0092 0.4989 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7717* 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. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 -0.4992 0.0144 0.5005 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 0.5005 0.0117 -0.4992 0.0144 0.0099 -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. (0.04344) BD*( 1) C 9 - P 17 ( 40.44%) 0.6359* C 9 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.4989 -0.0092 -0.4989 0.0092 -0.4989 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7717* 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. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0029 ( 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. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 0.4992 -0.0144 0.5005 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 -0.5005 -0.0117 -0.4992 0.0144 0.0099 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. (0.04344) BD*( 1) C 13 - P 17 ( 40.44%) 0.6359* C 13 s( 25.23%)p 2.96( 74.69%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.4989 0.0092 0.4989 -0.0092 -0.4989 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7717* 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 2 124.8 45.0 123.8 45.0 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 134.5 54.0 133.4 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 315.5 54.0 316.6 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 225.5 126.0 226.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 44.5 126.0 43.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 315.0 56.2 315.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 125.5 45.5 126.0 46.6 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 224.5 126.0 223.4 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 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /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 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /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 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /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 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98386 -0.69146 131(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69146 135(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69146 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78598 131(g),135(g),139(g),129(v) 132(v),137(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69146 135(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69146 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69146 139(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78598 127(g),135(g),139(g),124(v) 133(v),136(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69146 127(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69146 131(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69146 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78598 127(g),131(g),139(g),125(v) 128(v),138(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69146 131(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69146 127(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69146 135(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78598 127(g),131(g),135(g),126(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25531 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25531 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25531 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25531 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49198 22. CR ( 2) P 17 1.99865 -7.46604 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96019 24. CR ( 4) P 17 1.99983 -4.96019 25. CR ( 5) P 17 1.99983 -4.96019 26. RY*( 1) C 1 0.00114 0.96551 27. RY*( 2) C 1 0.00094 0.65370 28. RY*( 3) C 1 0.00094 0.65370 29. RY*( 4) C 1 0.00016 0.83839 30. RY*( 5) C 1 0.00001 4.05528 31. RY*( 6) C 1 0.00001 2.03298 32. RY*( 7) C 1 0.00001 2.04844 33. RY*( 8) C 1 0.00001 2.05960 34. RY*( 9) C 1 0.00001 1.74773 35. RY*( 10) C 1 0.00001 1.74769 36. RY*( 1) H 2 0.00059 0.56846 37. RY*( 2) H 2 0.00007 2.06282 38. RY*( 3) H 2 0.00005 2.14036 39. RY*( 4) H 2 0.00000 2.81556 40. RY*( 1) H 3 0.00059 0.56846 41. RY*( 2) H 3 0.00007 2.06282 42. RY*( 3) H 3 0.00005 2.14036 43. RY*( 4) H 3 0.00000 2.81556 44. RY*( 1) H 4 0.00059 0.56846 45. RY*( 2) H 4 0.00007 2.06282 46. RY*( 3) H 4 0.00005 2.14036 47. RY*( 4) H 4 0.00000 2.81556 48. RY*( 1) C 5 0.00114 0.96551 49. RY*( 2) C 5 0.00094 0.65370 50. RY*( 3) C 5 0.00094 0.65370 51. RY*( 4) C 5 0.00016 0.83839 52. RY*( 5) C 5 0.00001 4.05528 53. RY*( 6) C 5 0.00001 2.03298 54. RY*( 7) C 5 0.00001 2.04844 55. RY*( 8) C 5 0.00001 2.05960 56. RY*( 9) C 5 0.00001 1.74773 57. RY*( 10) C 5 0.00001 1.74769 58. RY*( 1) H 6 0.00059 0.56846 59. RY*( 2) H 6 0.00007 2.06282 60. RY*( 3) H 6 0.00005 2.14036 61. RY*( 4) H 6 0.00000 2.81556 62. RY*( 1) H 7 0.00059 0.56846 63. RY*( 2) H 7 0.00007 2.06282 64. RY*( 3) H 7 0.00005 2.14036 65. RY*( 4) H 7 0.00000 2.81556 66. RY*( 1) H 8 0.00059 0.56846 67. RY*( 2) H 8 0.00007 2.06282 68. RY*( 3) H 8 0.00005 2.14036 69. RY*( 4) H 8 0.00000 2.81556 70. RY*( 1) C 9 0.00114 0.96551 71. RY*( 2) C 9 0.00094 0.65370 72. RY*( 3) C 9 0.00094 0.65370 73. RY*( 4) C 9 0.00016 0.83839 74. RY*( 5) C 9 0.00001 4.05528 75. RY*( 6) C 9 0.00001 2.03298 76. RY*( 7) C 9 0.00001 2.04844 77. RY*( 8) C 9 0.00001 2.05960 78. RY*( 9) C 9 0.00001 1.74773 79. RY*( 10) C 9 0.00001 1.74769 80. RY*( 1) H 10 0.00059 0.56846 81. RY*( 2) H 10 0.00007 2.06282 82. RY*( 3) H 10 0.00005 2.14036 83. RY*( 4) H 10 0.00000 2.81556 84. RY*( 1) H 11 0.00059 0.56846 85. RY*( 2) H 11 0.00007 2.06282 86. RY*( 3) H 11 0.00005 2.14036 87. RY*( 4) H 11 0.00000 2.81556 88. RY*( 1) H 12 0.00059 0.56846 89. RY*( 2) H 12 0.00007 2.06282 90. RY*( 3) H 12 0.00005 2.14036 91. RY*( 4) H 12 0.00000 2.81556 92. RY*( 1) C 13 0.00114 0.96551 93. RY*( 2) C 13 0.00094 0.65370 94. RY*( 3) C 13 0.00094 0.65370 95. RY*( 4) C 13 0.00016 0.83839 96. RY*( 5) C 13 0.00001 4.05528 97. RY*( 6) C 13 0.00001 2.03298 98. RY*( 7) C 13 0.00001 2.04844 99. RY*( 8) C 13 0.00001 2.05960 100. RY*( 9) C 13 0.00001 1.74773 101. RY*( 10) C 13 0.00001 1.74769 102. RY*( 1) H 14 0.00059 0.56846 103. RY*( 2) H 14 0.00007 2.06282 104. RY*( 3) H 14 0.00005 2.14036 105. RY*( 4) H 14 0.00000 2.81556 106. RY*( 1) H 15 0.00059 0.56846 107. RY*( 2) H 15 0.00007 2.06282 108. RY*( 3) H 15 0.00005 2.14036 109. RY*( 4) H 15 0.00000 2.81556 110. RY*( 1) H 16 0.00059 0.56846 111. RY*( 2) H 16 0.00007 2.06282 112. RY*( 3) H 16 0.00005 2.14036 113. RY*( 4) H 16 0.00000 2.81556 114. RY*( 1) P 17 0.00545 0.85484 115. RY*( 2) P 17 0.00545 0.85484 116. RY*( 3) P 17 0.00545 0.85484 117. RY*( 4) P 17 0.00448 0.65122 118. RY*( 5) P 17 0.00448 0.65122 119. RY*( 6) P 17 0.00204 0.50087 120. RY*( 7) P 17 0.00048 0.22989 121. RY*( 8) P 17 0.00048 0.22989 122. RY*( 9) P 17 0.00048 0.22989 123. RY*( 10) P 17 0.00000 3.25245 124. BD*( 1) C 1 - H 2 0.00439 0.27759 125. BD*( 1) C 1 - H 3 0.00439 0.27759 126. BD*( 1) C 1 - H 4 0.00439 0.27759 127. BD*( 1) C 1 - P 17 0.04344 0.03200 128. BD*( 1) C 5 - H 6 0.00439 0.27759 129. BD*( 1) C 5 - H 7 0.00439 0.27759 130. BD*( 1) C 5 - H 8 0.00439 0.27759 131. BD*( 1) C 5 - P 17 0.04344 0.03200 132. BD*( 1) C 9 - H 10 0.00439 0.27759 133. BD*( 1) C 9 - H 11 0.00439 0.27759 134. BD*( 1) C 9 - H 12 0.00439 0.27759 135. BD*( 1) C 9 - P 17 0.04344 0.03200 136. BD*( 1) C 13 - H 14 0.00439 0.27759 137. BD*( 1) C 13 - H 15 0.00439 0.27759 138. BD*( 1) C 13 - H 16 0.00439 0.27759 139. BD*( 1) C 13 - P 17 0.04344 0.03200 ------------------------------- Total Lewis 49.72329 ( 99.4466%) Valence non-Lewis 0.22643 ( 0.4529%) Rydberg non-Lewis 0.05028 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0015 -0.0015 0.0011 51.3641 51.3641 51.3641 Low frequencies --- 186.6817 211.5017 211.5017 Diagonal vibrational polarizability: 3.5410663 3.5410663 3.5410663 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 186.6817 211.4409 211.4409 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0207 0.0270 0.0270 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.02 2 1 -0.20 0.20 0.00 -0.28 0.28 -0.01 -0.12 0.11 0.03 3 1 0.00 -0.20 0.20 -0.01 -0.25 0.25 -0.02 -0.12 0.12 4 1 0.20 0.00 -0.20 0.27 0.02 -0.27 0.09 -0.01 -0.09 5 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.02 6 1 -0.20 0.00 -0.20 0.27 0.02 0.27 0.09 -0.01 0.09 7 1 0.20 -0.20 0.00 -0.28 0.28 0.01 -0.12 0.11 -0.03 8 1 0.00 0.20 0.20 -0.01 -0.25 -0.25 -0.02 -0.13 -0.13 9 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 0.01 0.01 10 1 0.00 0.20 -0.20 0.01 0.09 -0.09 0.02 -0.26 0.27 11 1 0.20 0.00 0.20 0.12 -0.02 0.13 -0.25 0.01 -0.25 12 1 -0.20 -0.20 0.00 -0.11 -0.12 0.03 0.28 0.27 0.01 13 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 0.01 -0.01 14 1 0.00 -0.20 -0.20 0.01 0.09 0.09 0.02 -0.27 -0.27 15 1 -0.20 0.00 0.20 0.12 -0.02 -0.13 -0.25 0.01 0.25 16 1 0.20 0.20 0.00 -0.11 -0.12 -0.03 0.28 0.28 -0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 211.4409 226.8275 226.8275 Red. masses -- 1.0255 2.3532 2.3532 Frc consts -- 0.0270 0.0713 0.0713 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.07 -0.07 0.14 -0.12 0.12 0.00 2 1 0.19 -0.19 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 3 1 -0.03 0.21 -0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.09 4 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 -0.09 0.25 0.09 5 6 0.01 -0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 6 1 0.21 -0.03 0.21 0.15 0.15 0.15 0.09 -0.25 0.09 7 1 -0.18 0.18 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 8 1 0.03 -0.21 -0.21 0.15 0.15 0.15 0.25 -0.09 -0.09 9 6 0.01 0.01 0.00 -0.07 0.07 -0.14 -0.12 -0.12 0.00 10 1 0.03 0.22 -0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.09 11 1 0.21 0.03 0.21 -0.15 0.15 -0.15 -0.09 -0.25 -0.09 12 1 -0.19 -0.19 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 13 6 -0.01 -0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 14 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.09 15 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 0.09 0.25 -0.09 16 1 0.18 0.18 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 269.9916 269.9916 269.9916 Red. masses -- 2.4733 2.4733 2.4733 Frc consts -- 0.1062 0.1062 0.1062 IR Inten -- 1.7995 1.7995 1.7995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 0.05 -0.03 -0.03 -0.14 -0.11 0.11 0.00 2 1 -0.01 -0.01 0.24 -0.10 -0.09 -0.28 -0.18 0.19 0.01 3 1 -0.19 -0.20 0.06 0.03 0.05 -0.15 -0.32 0.04 -0.13 4 1 -0.20 -0.19 0.06 0.04 0.06 -0.14 -0.05 0.31 0.14 5 6 0.10 0.10 0.06 -0.04 -0.03 0.14 -0.10 0.11 0.00 6 1 0.20 0.19 0.06 0.03 0.04 0.14 -0.05 0.31 -0.14 7 1 0.00 0.00 0.26 -0.10 -0.09 0.27 -0.18 0.19 -0.01 8 1 0.20 0.20 0.06 0.02 0.04 0.15 -0.31 0.04 0.13 9 6 0.10 -0.10 0.05 0.10 0.11 -0.01 0.03 -0.04 -0.14 10 1 0.20 -0.20 0.06 0.31 0.05 -0.14 -0.05 0.04 -0.14 11 1 0.20 -0.18 0.06 0.04 0.32 0.13 -0.04 0.03 -0.15 12 1 0.01 0.00 0.25 0.19 0.18 -0.02 0.09 -0.10 -0.27 13 6 -0.10 0.10 0.05 0.11 0.10 0.00 0.03 -0.04 0.14 14 1 -0.18 0.20 0.06 0.32 0.04 0.14 -0.05 0.04 0.14 15 1 -0.20 0.20 0.06 0.05 0.31 -0.14 -0.04 0.03 0.15 16 1 0.00 0.01 0.25 0.19 0.18 0.00 0.09 -0.10 0.27 17 15 0.00 0.00 -0.13 -0.09 -0.09 0.00 0.09 -0.09 0.00 10 11 12 A1 T2 T2 Frequencies -- 613.6926 759.7475 759.7475 Red. masses -- 3.8972 3.6162 3.6162 Frc consts -- 0.8648 1.2298 1.2298 IR Inten -- 0.0000 4.3942 4.3942 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 -0.02 -0.02 0.04 0.19 0.18 0.19 2 1 0.14 0.14 0.14 -0.15 -0.15 -0.22 0.18 0.19 0.18 3 1 0.14 0.14 0.14 0.10 0.13 0.01 0.17 0.18 0.17 4 1 0.14 0.14 0.14 0.13 0.10 0.01 0.20 0.21 0.21 5 6 -0.15 -0.15 0.15 0.18 0.18 -0.16 0.05 0.04 -0.10 6 1 -0.14 -0.14 0.14 0.13 0.14 -0.17 0.20 0.18 -0.10 7 1 -0.14 -0.14 0.14 0.23 0.23 -0.25 -0.08 -0.06 0.13 8 1 -0.14 -0.14 0.14 0.14 0.13 -0.17 0.15 0.18 -0.06 9 6 0.15 -0.15 -0.15 0.08 -0.12 -0.06 -0.12 0.06 0.06 10 1 0.14 -0.14 -0.14 0.12 -0.05 -0.17 0.12 -0.05 -0.06 11 1 0.14 -0.14 -0.14 -0.05 0.09 0.01 -0.10 0.19 0.20 12 1 0.14 -0.14 -0.14 0.23 -0.15 -0.23 -0.08 0.19 0.16 13 6 -0.15 0.15 -0.15 -0.13 0.09 -0.06 0.03 -0.08 0.02 14 1 -0.14 0.14 -0.14 0.09 -0.05 0.01 0.14 -0.05 0.17 15 1 -0.14 0.14 -0.14 -0.06 0.12 -0.17 -0.10 0.16 -0.09 16 1 -0.14 0.14 -0.14 -0.15 0.23 -0.23 0.18 -0.07 0.15 17 15 0.00 0.00 0.00 -0.07 -0.07 0.15 -0.09 -0.12 -0.10 13 14 15 T2 T1 T1 Frequencies -- 759.7475 830.6976 830.6976 Red. masses -- 3.6162 1.1718 1.1718 Frc consts -- 1.2298 0.4764 0.4764 IR Inten -- 4.3942 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.02 0.04 0.01 -0.05 0.01 -0.04 0.03 2 1 0.09 -0.05 0.02 0.16 0.23 0.30 -0.17 -0.04 -0.16 3 1 0.21 0.11 0.18 -0.23 -0.23 -0.07 -0.07 0.05 -0.13 4 1 -0.07 -0.16 -0.14 -0.16 -0.07 0.07 0.17 0.23 0.13 5 6 -0.03 0.04 -0.01 0.04 0.01 0.05 0.01 -0.04 -0.03 6 1 -0.07 -0.17 0.15 -0.16 -0.07 -0.07 0.17 0.23 -0.13 7 1 0.06 -0.07 0.01 0.16 0.23 -0.30 -0.17 -0.04 0.16 8 1 0.20 0.11 -0.17 -0.23 -0.23 0.07 -0.07 0.04 0.13 9 6 0.13 -0.14 -0.17 -0.04 -0.01 -0.03 -0.01 0.04 -0.05 10 1 0.23 -0.24 -0.17 0.23 -0.17 -0.13 0.07 -0.16 0.07 11 1 0.22 -0.20 -0.14 0.05 0.07 0.13 0.23 -0.23 -0.07 12 1 0.06 -0.05 -0.01 -0.05 0.17 0.16 -0.23 0.16 0.30 13 6 0.15 -0.15 0.18 -0.04 -0.01 0.03 -0.01 0.04 0.05 14 1 0.23 -0.24 0.18 0.23 -0.17 0.13 0.07 -0.16 -0.07 15 1 0.22 -0.20 0.15 0.04 0.07 -0.13 0.23 -0.23 0.07 16 1 0.09 -0.08 0.04 -0.04 0.17 -0.16 -0.23 0.16 -0.30 17 15 -0.14 0.11 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 830.6976 977.0811 977.0811 Red. masses -- 1.1718 1.2963 1.2963 Frc consts -- 0.4764 0.7292 0.7292 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 -0.06 0.06 0.00 0.03 0.03 -0.07 2 1 -0.11 0.11 0.00 0.10 -0.10 0.00 0.19 0.19 0.26 3 1 -0.24 -0.11 -0.21 0.23 0.11 0.22 -0.13 -0.18 -0.01 4 1 0.11 0.24 0.21 -0.12 -0.23 -0.22 -0.18 -0.13 -0.01 5 6 -0.04 0.04 0.00 0.06 -0.06 0.00 -0.03 -0.03 -0.07 6 1 -0.11 -0.24 0.21 0.12 0.23 -0.22 0.18 0.13 -0.01 7 1 0.11 -0.11 0.00 -0.10 0.10 0.00 -0.19 -0.19 0.26 8 1 0.24 0.11 -0.21 -0.23 -0.11 0.22 0.13 0.18 -0.01 9 6 -0.04 -0.04 0.00 -0.06 -0.06 0.00 0.03 -0.03 0.07 10 1 0.24 -0.11 -0.21 0.23 -0.11 -0.22 -0.13 0.18 0.01 11 1 -0.11 0.24 0.21 -0.12 0.23 0.22 -0.18 0.13 0.01 12 1 0.11 0.11 0.00 0.10 0.10 0.00 0.19 -0.19 -0.26 13 6 0.04 0.04 0.00 0.06 0.06 0.00 -0.03 0.03 0.07 14 1 -0.24 0.10 -0.21 -0.23 0.11 -0.22 0.13 -0.18 0.01 15 1 0.11 -0.24 0.21 0.12 -0.23 0.22 0.18 -0.13 0.01 16 1 -0.11 -0.11 0.00 -0.10 -0.10 0.00 -0.19 0.19 -0.26 17 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 -- 1013.2383 1013.2383 1013.2383 Red. masses -- 1.5953 1.5953 1.5953 Frc consts -- 0.9649 0.9649 0.9649 IR Inten -- 77.5604 77.5604 77.5604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.00 -0.02 -0.03 0.08 0.04 0.03 -0.02 2 1 0.13 -0.15 -0.01 -0.20 -0.18 -0.26 0.12 0.13 0.17 3 1 0.27 0.14 0.27 0.14 0.22 -0.01 -0.04 -0.08 0.02 4 1 -0.11 -0.26 -0.26 0.23 0.17 0.02 -0.07 -0.02 0.04 5 6 -0.07 0.07 0.01 0.02 0.01 0.07 0.05 0.04 0.04 6 1 -0.14 -0.28 0.27 -0.18 -0.12 0.00 -0.14 -0.07 -0.04 7 1 0.16 -0.13 -0.02 0.13 0.15 -0.19 0.17 0.19 -0.24 8 1 0.26 0.11 -0.27 -0.15 -0.19 0.03 -0.09 -0.15 -0.02 9 6 -0.04 0.04 -0.03 0.01 -0.04 0.08 0.08 0.07 0.01 10 1 0.04 -0.09 0.04 -0.10 0.19 -0.04 -0.29 0.16 0.26 11 1 0.10 -0.06 0.02 -0.23 0.19 0.05 0.08 -0.24 -0.26 12 1 -0.15 0.14 0.19 0.20 -0.15 -0.24 -0.10 -0.17 -0.05 13 6 -0.04 0.04 0.04 -0.03 0.01 0.08 0.07 0.07 0.01 14 1 0.06 -0.12 -0.04 0.19 -0.22 0.06 -0.24 0.09 -0.26 15 1 0.13 -0.08 -0.02 0.18 -0.10 -0.03 0.15 -0.29 0.27 16 1 -0.17 0.16 -0.22 -0.13 0.18 -0.21 -0.16 -0.12 -0.03 17 15 0.06 -0.07 -0.01 0.01 0.02 -0.09 -0.07 -0.06 -0.02 22 23 24 T2 T2 T2 Frequencies -- 1364.4511 1364.4511 1364.4511 Red. masses -- 1.2024 1.2024 1.2024 Frc consts -- 1.3189 1.3189 1.3189 IR Inten -- 20.9355 20.9355 20.9355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.05 0.02 0.03 0.02 0.04 0.04 0.04 2 1 0.14 0.12 0.31 -0.04 -0.08 -0.14 -0.11 -0.11 -0.25 3 1 0.30 0.14 0.13 -0.14 -0.07 -0.05 -0.26 -0.10 -0.12 4 1 0.14 0.31 0.12 -0.06 -0.14 -0.07 -0.10 -0.26 -0.12 5 6 -0.05 -0.05 0.04 0.03 0.04 -0.03 -0.03 -0.03 0.04 6 1 0.14 0.29 -0.11 -0.09 -0.20 0.09 0.09 0.23 -0.11 7 1 0.13 0.12 -0.29 -0.07 -0.10 0.20 0.10 0.10 -0.23 8 1 0.29 0.13 -0.12 -0.20 -0.10 0.08 0.23 0.08 -0.11 9 6 -0.03 0.02 0.02 -0.04 0.04 0.04 -0.04 0.04 0.05 10 1 0.16 -0.07 -0.08 0.27 -0.13 -0.10 0.29 -0.11 -0.13 11 1 0.08 -0.17 -0.06 0.12 -0.26 -0.11 0.11 -0.29 -0.13 12 1 0.09 -0.05 -0.17 0.10 -0.12 -0.27 0.12 -0.13 -0.28 13 6 -0.03 0.03 -0.03 -0.05 0.05 -0.05 0.03 -0.03 0.03 14 1 0.18 -0.08 0.08 0.33 -0.15 0.13 -0.20 0.07 -0.10 15 1 0.09 -0.18 0.06 0.14 -0.33 0.14 -0.07 0.20 -0.10 16 1 0.09 -0.06 0.18 0.13 -0.15 0.33 -0.09 0.09 -0.20 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 -- 1386.4383 1456.6845 1456.6845 Red. masses -- 1.1856 1.0483 1.0483 Frc consts -- 1.3428 1.3106 1.3106 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.04 0.00 0.02 -0.03 -0.02 0.00 0.02 2 1 -0.11 -0.11 -0.24 0.03 -0.16 -0.17 0.19 -0.11 0.11 3 1 -0.24 -0.11 -0.11 0.03 -0.27 0.29 -0.14 0.02 -0.12 4 1 -0.11 -0.24 -0.11 -0.13 0.14 0.24 0.23 0.03 -0.21 5 6 -0.04 -0.04 0.04 0.00 0.02 0.03 -0.02 0.01 -0.02 6 1 0.11 0.24 -0.11 -0.13 0.14 -0.24 0.23 0.03 0.21 7 1 0.11 0.11 -0.24 0.03 -0.16 0.17 0.20 -0.12 -0.11 8 1 0.24 0.11 -0.11 0.03 -0.27 -0.29 -0.14 0.01 0.12 9 6 0.04 -0.04 -0.04 0.00 -0.02 0.02 0.02 -0.01 0.03 10 1 -0.24 0.11 0.11 -0.03 0.23 -0.21 0.14 0.13 -0.24 11 1 -0.11 0.24 0.11 -0.01 -0.14 -0.12 -0.26 -0.03 -0.29 12 1 -0.11 0.11 0.24 0.11 0.20 0.11 -0.16 -0.03 0.17 13 6 -0.04 0.04 -0.04 0.00 -0.02 -0.02 0.02 0.00 -0.03 14 1 0.24 -0.11 0.11 -0.03 0.23 0.21 0.14 0.13 0.24 15 1 0.11 -0.24 0.11 -0.01 -0.14 0.12 -0.27 -0.03 0.29 16 1 0.11 -0.11 0.24 0.11 0.19 -0.11 -0.16 -0.03 -0.17 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 -- 1456.6845 1463.6416 1463.6416 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3106 1.3156 1.3156 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 0.02 0.00 -0.01 -0.01 0.02 2 1 -0.26 0.26 0.00 0.25 -0.25 0.00 0.07 0.07 0.17 3 1 0.14 0.18 -0.07 -0.14 -0.19 0.07 -0.08 0.19 -0.25 4 1 -0.19 -0.14 0.08 0.18 0.15 -0.07 0.19 -0.08 -0.25 5 6 -0.02 0.02 0.00 0.02 -0.02 0.00 0.01 0.01 0.02 6 1 0.18 0.14 0.07 -0.18 -0.15 -0.07 -0.19 0.08 -0.25 7 1 0.25 -0.25 0.00 -0.25 0.25 0.00 -0.07 -0.07 0.17 8 1 -0.14 -0.18 -0.08 0.14 0.19 0.07 0.08 -0.19 -0.25 9 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.01 0.01 -0.02 10 1 -0.14 0.18 -0.07 -0.14 0.19 -0.07 -0.08 -0.19 0.25 11 1 0.19 -0.14 0.08 0.18 -0.15 0.07 0.19 0.08 0.25 12 1 0.26 0.26 0.00 0.25 0.25 0.00 0.07 -0.07 -0.17 13 6 0.02 0.02 0.00 0.02 0.02 0.00 0.01 -0.01 -0.02 14 1 0.14 -0.18 -0.08 0.14 -0.19 -0.07 0.08 0.19 0.25 15 1 -0.18 0.14 0.07 -0.18 0.15 0.07 -0.19 -0.08 0.25 16 1 -0.25 -0.26 0.00 -0.25 -0.25 0.00 -0.07 0.07 -0.17 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 -- 1481.8357 1481.8357 1481.8357 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3465 1.3465 1.3465 IR Inten -- 25.4800 25.4800 25.4800 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.01 0.00 -0.02 0.01 0.01 -0.02 2 1 -0.30 0.31 0.01 -0.08 -0.02 -0.12 -0.07 -0.07 -0.17 3 1 0.18 0.24 -0.10 0.10 -0.12 0.20 0.07 -0.18 0.23 4 1 -0.22 -0.19 0.06 -0.16 0.06 0.21 -0.17 0.07 0.23 5 6 0.02 -0.02 0.00 0.01 0.00 0.02 -0.01 -0.01 -0.02 6 1 -0.22 -0.19 -0.06 -0.13 0.05 -0.17 0.20 -0.08 0.26 7 1 -0.30 0.31 -0.01 -0.07 -0.01 0.09 0.08 0.08 -0.19 8 1 0.18 0.24 0.10 0.08 -0.08 -0.15 -0.08 0.20 0.26 9 6 0.00 -0.01 0.02 0.02 0.02 0.00 -0.01 0.01 -0.02 10 1 0.06 0.14 -0.19 0.18 -0.23 0.08 -0.09 -0.17 0.24 11 1 -0.10 -0.09 -0.18 -0.22 0.18 -0.07 0.21 0.06 0.26 12 1 -0.01 0.07 0.11 -0.30 -0.31 -0.01 0.10 -0.05 -0.18 13 6 0.00 -0.01 -0.02 0.02 0.02 0.00 0.01 -0.01 -0.02 14 1 0.06 0.14 0.19 0.20 -0.20 -0.04 0.06 0.21 0.25 15 1 -0.10 -0.09 0.18 -0.25 0.17 0.12 -0.16 -0.09 0.24 16 1 -0.01 0.07 -0.11 -0.32 -0.29 -0.03 -0.05 0.10 -0.18 17 15 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 34 35 36 T2 T2 T2 Frequencies -- 3064.1710 3064.1710 3064.1710 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7147 5.7147 5.7147 IR Inten -- 4.8548 4.8548 4.8548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.00 0.00 0.00 2 1 0.16 0.16 -0.17 -0.24 -0.24 0.24 -0.01 -0.01 0.01 3 1 -0.16 0.16 0.16 0.24 -0.24 -0.24 0.01 -0.01 -0.01 4 1 0.16 -0.16 0.16 -0.24 0.24 -0.24 -0.01 0.01 -0.01 5 6 0.01 0.01 -0.01 0.02 0.02 -0.02 0.00 0.00 0.00 6 1 -0.17 0.17 0.17 -0.23 0.24 0.23 0.02 -0.02 -0.02 7 1 -0.17 -0.17 -0.18 -0.23 -0.23 -0.23 0.02 0.02 0.02 8 1 0.17 -0.17 0.17 0.24 -0.23 0.23 -0.02 0.02 -0.02 9 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 0.02 10 1 0.15 0.14 0.14 -0.01 -0.01 -0.01 -0.25 -0.25 -0.25 11 1 -0.14 -0.15 0.14 0.01 0.01 -0.01 0.25 0.25 -0.25 12 1 -0.15 0.15 -0.15 0.01 -0.01 0.01 0.25 -0.25 0.25 13 6 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 14 1 -0.19 -0.18 0.18 0.00 0.00 0.00 -0.22 -0.22 0.22 15 1 0.18 0.19 0.18 0.00 0.00 0.00 0.22 0.22 0.22 16 1 0.19 -0.19 -0.19 0.00 0.00 0.00 0.22 -0.22 -0.22 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 -- 3065.8887 3158.0334 3158.0334 Red. masses -- 1.0333 1.1059 1.1059 Frc consts -- 5.7225 6.4981 6.4981 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.03 0.00 0.02 0.02 -0.04 2 1 -0.17 -0.17 0.17 -0.01 0.01 0.00 -0.24 -0.24 0.23 3 1 0.17 -0.17 -0.17 0.20 -0.20 -0.21 -0.12 0.12 0.11 4 1 -0.17 0.17 -0.17 0.20 -0.20 0.21 0.12 -0.12 0.11 5 6 -0.01 -0.01 0.01 0.03 -0.03 0.00 -0.02 -0.02 -0.04 6 1 0.17 -0.17 -0.17 -0.20 0.20 0.21 -0.12 0.12 0.11 7 1 0.17 0.17 0.17 0.01 -0.01 0.00 0.24 0.24 0.23 8 1 -0.17 0.17 -0.17 -0.20 0.20 -0.21 0.12 -0.12 0.11 9 6 0.01 -0.01 -0.01 -0.03 -0.03 0.00 0.02 -0.02 0.04 10 1 0.17 0.17 0.17 0.20 0.20 0.21 -0.12 -0.12 -0.11 11 1 -0.17 -0.17 0.17 0.20 0.20 -0.21 0.12 0.12 -0.11 12 1 -0.17 0.17 -0.17 -0.01 -0.01 0.00 -0.24 0.24 -0.23 13 6 -0.01 0.01 -0.01 0.03 0.03 0.00 -0.02 0.02 0.04 14 1 -0.17 -0.17 0.17 -0.20 -0.20 0.21 0.12 0.12 -0.11 15 1 0.17 0.17 0.17 -0.20 -0.20 -0.21 -0.12 -0.12 -0.11 16 1 0.17 -0.17 -0.17 0.01 0.01 0.00 0.24 -0.24 -0.23 17 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 -- 3158.5653 3158.5653 3158.5653 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4882 6.4882 6.4882 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.04 0.02 -0.03 0.01 0.03 -0.03 0.00 2 1 0.28 0.28 -0.27 0.09 0.08 -0.08 0.00 -0.01 0.00 3 1 0.18 -0.19 -0.18 -0.09 0.09 0.10 -0.20 0.20 0.21 4 1 -0.10 0.09 -0.09 -0.18 0.18 -0.18 -0.20 0.20 -0.21 5 6 -0.03 -0.02 -0.04 0.02 -0.03 -0.01 -0.03 0.03 0.00 6 1 -0.10 0.09 0.09 -0.18 0.18 0.18 0.20 -0.20 -0.21 7 1 0.28 0.28 0.27 0.09 0.08 0.08 -0.01 0.00 0.00 8 1 0.18 -0.19 0.18 -0.09 0.09 -0.10 0.20 -0.20 0.21 9 6 0.03 0.02 0.01 -0.02 0.03 -0.04 -0.03 -0.03 0.00 10 1 -0.18 -0.18 -0.18 0.09 0.10 0.09 0.20 0.20 0.21 11 1 -0.09 -0.09 0.10 -0.19 -0.18 0.18 0.20 0.20 -0.21 12 1 -0.08 0.09 -0.08 0.28 -0.28 0.27 0.00 -0.01 0.00 13 6 0.03 0.02 -0.01 -0.02 0.03 0.04 0.03 0.03 0.00 14 1 -0.18 -0.18 0.18 0.09 0.10 -0.09 -0.20 -0.20 0.21 15 1 -0.09 -0.09 -0.10 -0.19 -0.18 -0.18 -0.20 -0.20 -0.21 16 1 -0.08 0.09 0.08 0.28 -0.28 -0.27 0.01 0.00 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3160.2308 3160.2308 3160.2308 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.5003 6.5003 6.5003 IR Inten -- 3.7157 3.7157 3.7157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.04 0.02 0.02 -0.02 -0.02 0.04 2 1 -0.12 -0.11 0.11 0.13 0.14 -0.13 0.23 0.23 -0.23 3 1 0.12 -0.12 -0.13 0.23 -0.24 -0.24 0.11 -0.12 -0.11 4 1 0.24 -0.23 0.24 0.11 -0.11 0.12 -0.13 0.12 -0.12 5 6 -0.02 0.04 0.02 -0.04 0.02 -0.02 0.02 0.02 0.04 6 1 0.24 -0.23 -0.24 0.11 -0.12 -0.12 0.12 -0.11 -0.11 7 1 -0.12 -0.11 -0.11 0.11 0.12 0.11 -0.24 -0.24 -0.23 8 1 0.12 -0.12 0.13 0.22 -0.23 0.23 -0.12 0.13 -0.12 9 6 0.02 0.04 -0.02 -0.04 -0.02 -0.02 0.02 -0.02 0.04 10 1 -0.11 -0.11 -0.12 0.23 0.23 0.23 -0.12 -0.13 -0.12 11 1 -0.23 -0.23 0.23 0.13 0.13 -0.13 0.12 0.11 -0.11 12 1 0.13 -0.12 0.12 0.11 -0.11 0.11 -0.24 0.24 -0.23 13 6 0.02 0.04 0.02 -0.04 -0.02 0.02 -0.02 0.02 0.04 14 1 -0.11 -0.11 0.12 0.24 0.24 -0.24 0.11 0.12 -0.11 15 1 -0.23 -0.23 -0.23 0.12 0.12 0.13 -0.13 -0.12 -0.12 16 1 0.13 -0.12 -0.12 0.12 -0.13 -0.12 0.23 -0.23 -0.22 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 -- 545.59268 545.59268 545.59268 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15875 0.15875 0.15875 Rotational constants (GHZ): 3.30785 3.30785 3.30785 Zero-point vibrational energy 402047.1 (Joules/Mol) 96.09157 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.59 304.22 304.22 304.22 326.35 (Kelvin) 326.35 388.46 388.46 388.46 882.97 1093.11 1093.11 1093.11 1195.19 1195.19 1195.19 1405.80 1405.80 1457.82 1457.82 1457.82 1963.14 1963.14 1963.14 1994.77 2095.84 2095.84 2095.84 2105.85 2105.85 2132.03 2132.03 2132.03 4408.65 4408.65 4408.65 4411.12 4543.70 4543.70 4544.47 4544.47 4544.47 4546.86 4546.86 4546.86 Zero-point correction= 0.153132 (Hartree/Particle) Thermal correction to Energy= 0.161491 Thermal correction to Enthalpy= 0.162435 Thermal correction to Gibbs Free Energy= 0.124232 Sum of electronic and zero-point Energies= -500.674040 Sum of electronic and thermal Energies= -500.665681 Sum of electronic and thermal Enthalpies= -500.664736 Sum of electronic and thermal Free Energies= -500.702940 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.337 30.077 80.406 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.650 Vibrational 99.560 24.115 19.318 Vibration 1 0.632 1.858 2.261 Vibration 2 0.643 1.823 2.031 Vibration 3 0.643 1.823 2.031 Vibration 4 0.643 1.823 2.031 Vibration 5 0.650 1.800 1.904 Vibration 6 0.650 1.800 1.904 Vibration 7 0.674 1.728 1.596 Vibration 8 0.674 1.728 1.596 Vibration 9 0.674 1.728 1.596 Vibration 10 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.720169D-57 -57.142566 -131.575620 Total V=0 0.196318D+14 13.292960 30.608172 Vib (Bot) 0.175374D-68 -68.756035 -158.316622 Vib (Bot) 1 0.107338D+01 0.030752 0.070810 Vib (Bot) 2 0.938803D+00 -0.027426 -0.063150 Vib (Bot) 3 0.938803D+00 -0.027426 -0.063150 Vib (Bot) 4 0.938803D+00 -0.027426 -0.063150 Vib (Bot) 5 0.869516D+00 -0.060723 -0.139819 Vib (Bot) 6 0.869516D+00 -0.060723 -0.139819 Vib (Bot) 7 0.715809D+00 -0.145203 -0.334342 Vib (Bot) 8 0.715809D+00 -0.145203 -0.334342 Vib (Bot) 9 0.715809D+00 -0.145203 -0.334342 Vib (Bot) 10 0.239881D+00 -0.620004 -1.427612 Vib (V=0) 0.478069D+02 1.679491 3.867170 Vib (V=0) 1 0.168412D+01 0.226373 0.521243 Vib (V=0) 2 0.156365D+01 0.194139 0.447023 Vib (V=0) 3 0.156365D+01 0.194139 0.447023 Vib (V=0) 4 0.156365D+01 0.194139 0.447022 Vib (V=0) 5 0.150302D+01 0.176966 0.407479 Vib (V=0) 6 0.150302D+01 0.176966 0.407479 Vib (V=0) 7 0.137314D+01 0.137716 0.317104 Vib (V=0) 8 0.137314D+01 0.137716 0.317104 Vib (V=0) 9 0.137314D+01 0.137716 0.317104 Vib (V=0) 10 0.105457D+01 0.023074 0.053129 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120218D+05 4.079968 9.394473 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119045 0.000119045 0.000119045 2 1 -0.000063541 -0.000063541 -0.000093591 3 1 -0.000093591 -0.000063541 -0.000063541 4 1 -0.000063541 -0.000093591 -0.000063541 5 6 -0.000119045 -0.000119045 0.000119045 6 1 0.000063541 0.000093591 -0.000063541 7 1 0.000063541 0.000063541 -0.000093591 8 1 0.000093591 0.000063541 -0.000063541 9 6 0.000119045 -0.000119045 -0.000119045 10 1 -0.000093591 0.000063541 0.000063541 11 1 -0.000063541 0.000093591 0.000063541 12 1 -0.000063541 0.000063541 0.000093591 13 6 -0.000119045 0.000119045 -0.000119045 14 1 0.000093591 -0.000063541 0.000063541 15 1 0.000063541 -0.000093591 0.000063541 16 1 0.000063541 -0.000063541 0.000093591 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119045 RMS 0.000085414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00133 0.00177 0.00177 0.00177 0.00439 Eigenvalues --- 0.00439 0.00717 0.00717 0.00717 0.03901 Eigenvalues --- 0.03933 0.03933 0.03933 0.05292 0.05292 Eigenvalues --- 0.05292 0.06242 0.06242 0.09906 0.09906 Eigenvalues --- 0.09906 0.10188 0.10188 0.10188 0.11139 Eigenvalues --- 0.11139 0.16039 0.16039 0.16039 0.20331 Eigenvalues --- 0.35903 0.35903 0.35903 0.56679 0.65048 Eigenvalues --- 0.65048 0.65048 0.72793 0.72793 0.72793 Eigenvalues --- 0.83656 0.83656 0.83656 0.86580 0.86580 Angle between quadratic step and forces= 48.33 degrees. ClnCor: largest displacement from symmetrization is 1.30D-10 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.85D-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 1.98212 0.00012 0.00000 -0.00023 -0.00023 1.98189 Y1 1.98212 0.00012 0.00000 -0.00023 -0.00023 1.98189 Z1 1.98212 0.00012 0.00000 -0.00023 -0.00023 1.98189 X2 3.18163 -0.00006 0.00000 -0.00107 -0.00107 3.18056 Y2 3.18163 -0.00006 0.00000 -0.00107 -0.00107 3.18056 Z2 0.80270 -0.00009 0.00000 -0.00176 -0.00176 0.80094 X3 0.80270 -0.00009 0.00000 -0.00176 -0.00176 0.80094 Y3 3.18163 -0.00006 0.00000 -0.00107 -0.00107 3.18056 Z3 3.18163 -0.00006 0.00000 -0.00107 -0.00107 3.18056 X4 3.18163 -0.00006 0.00000 -0.00107 -0.00107 3.18056 Y4 0.80270 -0.00009 0.00000 -0.00176 -0.00176 0.80094 Z4 3.18163 -0.00006 0.00000 -0.00107 -0.00107 3.18056 X5 -1.98212 -0.00012 0.00000 0.00023 0.00023 -1.98189 Y5 -1.98212 -0.00012 0.00000 0.00023 0.00023 -1.98189 Z5 1.98212 0.00012 0.00000 -0.00023 -0.00023 1.98189 X6 -3.18163 0.00006 0.00000 0.00107 0.00107 -3.18056 Y6 -0.80270 0.00009 0.00000 0.00176 0.00176 -0.80094 Z6 3.18163 -0.00006 0.00000 -0.00107 -0.00107 3.18056 X7 -3.18163 0.00006 0.00000 0.00107 0.00107 -3.18056 Y7 -3.18163 0.00006 0.00000 0.00107 0.00107 -3.18056 Z7 0.80270 -0.00009 0.00000 -0.00176 -0.00176 0.80094 X8 -0.80270 0.00009 0.00000 0.00176 0.00176 -0.80094 Y8 -3.18163 0.00006 0.00000 0.00107 0.00107 -3.18056 Z8 3.18163 -0.00006 0.00000 -0.00107 -0.00107 3.18056 X9 1.98212 0.00012 0.00000 -0.00023 -0.00023 1.98189 Y9 -1.98212 -0.00012 0.00000 0.00023 0.00023 -1.98189 Z9 -1.98212 -0.00012 0.00000 0.00023 0.00023 -1.98189 X10 0.80270 -0.00009 0.00000 -0.00176 -0.00176 0.80094 Y10 -3.18163 0.00006 0.00000 0.00107 0.00107 -3.18056 Z10 -3.18163 0.00006 0.00000 0.00107 0.00107 -3.18056 X11 3.18163 -0.00006 0.00000 -0.00107 -0.00107 3.18056 Y11 -0.80270 0.00009 0.00000 0.00176 0.00176 -0.80094 Z11 -3.18163 0.00006 0.00000 0.00107 0.00107 -3.18056 X12 3.18163 -0.00006 0.00000 -0.00107 -0.00107 3.18056 Y12 -3.18163 0.00006 0.00000 0.00107 0.00107 -3.18056 Z12 -0.80270 0.00009 0.00000 0.00176 0.00176 -0.80094 X13 -1.98212 -0.00012 0.00000 0.00023 0.00023 -1.98189 Y13 1.98212 0.00012 0.00000 -0.00023 -0.00023 1.98189 Z13 -1.98212 -0.00012 0.00000 0.00023 0.00023 -1.98189 X14 -0.80270 0.00009 0.00000 0.00176 0.00176 -0.80094 Y14 3.18163 -0.00006 0.00000 -0.00107 -0.00107 3.18056 Z14 -3.18163 0.00006 0.00000 0.00107 0.00107 -3.18056 X15 -3.18163 0.00006 0.00000 0.00107 0.00107 -3.18056 Y15 0.80270 -0.00009 0.00000 -0.00176 -0.00176 0.80094 Z15 -3.18163 0.00006 0.00000 0.00107 0.00107 -3.18056 X16 -3.18163 0.00006 0.00000 0.00107 0.00107 -3.18056 Y16 3.18163 -0.00006 0.00000 -0.00107 -0.00107 3.18056 Z16 -0.80270 0.00009 0.00000 0.00176 0.00176 -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 0.000119 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.001760 0.001800 YES RMS Displacement 0.001131 0.001200 YES Predicted change in Energy=-1.638254D-06 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-027|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| LR717|09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||P(CH3)4 freq||1,1|C,1.048894,1.048894,1.048894|H,1.683648,1.6 83648,0.42477|H,0.42477,1.683648,1.683648|H,1.683648,0.42477,1.683648| C,-1.048894,-1.048894,1.048894|H,-1.683648,-0.42477,1.683648|H,-1.6836 48,-1.683648,0.42477|H,-0.42477,-1.683648,1.683648|C,1.048894,-1.04889 4,-1.048894|H,0.42477,-1.683648,-1.683648|H,1.683648,-0.42477,-1.68364 8|H,1.683648,-1.683648,-0.42477|C,-1.048894,1.048894,-1.048894|H,-0.42 477,1.683648,-1.683648|H,-1.683648,0.42477,-1.683648|H,-1.683648,1.683 648,-0.42477|P,0.,0.,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-500.8 27172|RMSD=7.616e-009|RMSF=8.541e-005|ZeroPoint=0.1531317|Thermal=0.16 14913|Dipole=0.,0.,0.|DipoleDeriv=-0.2695876,0.005886,0.005886,0.00588 6,-0.2695876,0.005886,0.005886,0.005886,-0.2695876,0.0776262,-0.040262 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Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 18:20:57 2019.