Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11804. 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=\\icnas4.cc.ic.ac.uk\xc2017\Desktop\com lab\P(CH3)4_CXQ_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 1.04884 1.04884 1.04884 H 0.42486 1.68369 1.68369 H 1.68369 0.42486 1.68369 H 1.68369 1.68369 0.42486 C -1.04884 -1.04884 1.04884 H -1.68369 -0.42486 1.68369 H -1.68369 -1.68369 0.42486 H -0.42486 -1.68369 1.68369 C 1.04884 -1.04884 -1.04884 H 0.42486 -1.68369 -1.68369 H 1.68369 -0.42486 -1.68369 H 1.68369 -1.68369 -0.42486 C -1.04884 1.04884 -1.04884 H -0.42486 1.68369 -1.68369 H -1.68369 0.42486 -1.68369 H -1.68369 1.68369 -0.42486 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 1.048838 1.048838 1.048838 2 1 0 0.424858 1.683686 1.683686 3 1 0 1.683686 0.424858 1.683686 4 1 0 1.683686 1.683686 0.424858 5 6 0 -1.048838 -1.048838 1.048838 6 1 0 -1.683686 -0.424858 1.683686 7 1 0 -1.683686 -1.683686 0.424858 8 1 0 -0.424858 -1.683686 1.683686 9 6 0 1.048838 -1.048838 -1.048838 10 1 0 0.424858 -1.683686 -1.683686 11 1 0 1.683686 -0.424858 -1.683686 12 1 0 1.683686 -1.683686 -0.424858 13 6 0 -1.048838 1.048838 -1.048838 14 1 0 -0.424858 1.683686 -1.683686 15 1 0 -1.683686 0.424858 -1.683686 16 1 0 -1.683686 1.683686 -0.424858 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093350 0.000000 3 H 1.093350 1.780252 0.000000 4 H 1.093350 1.780252 1.780252 0.000000 5 C 2.966562 3.168832 3.168832 3.914425 0.000000 6 H 3.168832 2.981932 3.472925 4.167709 1.093350 7 H 3.914425 4.167709 4.167709 4.762183 1.093350 8 H 3.168832 3.472925 2.981932 4.167709 1.093350 9 C 2.966562 3.914425 3.168832 3.168832 2.966562 10 H 3.914425 4.762183 4.167709 4.167709 3.168832 11 H 3.168832 4.167709 3.472925 2.981932 3.914425 12 H 3.168832 4.167709 2.981932 3.472925 3.168832 13 C 2.966562 3.168832 3.914425 3.168832 2.966562 14 H 3.168832 3.472925 4.167709 2.981932 3.914425 15 H 3.914425 4.167709 4.762183 4.167709 3.168832 16 H 3.168832 2.981932 4.167709 3.472925 3.168832 17 P 1.816641 2.418698 2.418698 2.418698 1.816641 6 7 8 9 10 6 H 0.000000 7 H 1.780252 0.000000 8 H 1.780252 1.780252 0.000000 9 C 3.914425 3.168832 3.168832 0.000000 10 H 4.167709 2.981932 3.472925 1.093350 0.000000 11 H 4.762183 4.167709 4.167709 1.093350 1.780252 12 H 4.167709 3.472925 2.981932 1.093350 1.780252 13 C 3.168832 3.168832 3.914425 2.966562 3.168832 14 H 4.167709 4.167709 4.762183 3.168832 3.472925 15 H 3.472925 2.981932 4.167709 3.168832 2.981932 16 H 2.981932 3.472925 4.167709 3.914425 4.167709 17 P 2.418698 2.418698 2.418698 1.816641 2.418698 11 12 13 14 15 11 H 0.000000 12 H 1.780252 0.000000 13 C 3.168832 3.914425 0.000000 14 H 2.981932 4.167709 1.093350 0.000000 15 H 3.472925 4.167709 1.093350 1.780252 0.000000 16 H 4.167709 4.762183 1.093350 1.780252 1.780252 17 P 2.418698 2.418698 1.816641 2.418698 2.418698 16 17 16 H 0.000000 17 P 2.418698 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 1.048838 1.048838 1.048838 2 1 0 0.424858 1.683686 1.683686 3 1 0 1.683686 0.424858 1.683686 4 1 0 1.683686 1.683686 0.424858 5 6 0 -1.048838 -1.048838 1.048838 6 1 0 -1.683686 -0.424858 1.683686 7 1 0 -1.683686 -1.683686 0.424858 8 1 0 -0.424858 -1.683686 1.683686 9 6 0 1.048838 -1.048838 -1.048838 10 1 0 0.424858 -1.683686 -1.683686 11 1 0 1.683686 -0.424858 -1.683686 12 1 0 1.683686 -1.683686 -0.424858 13 6 0 -1.048838 1.048838 -1.048838 14 1 0 -0.424858 1.683686 -1.683686 15 1 0 -1.683686 0.424858 -1.683686 16 1 0 -1.683686 1.683686 -0.424858 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080409 3.3080409 3.3080409 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 262.6449953358 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) = -500.827171469 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10537676D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59211271. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.21D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.64D-02 3.20D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.75D-04 4.49D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.94D-06 4.85D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.01D-08 2.57D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.03D-11 1.81D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.40D-13 8.66D-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 -- -77.34286 -10.37615 -10.37615 -10.37615 -10.37615 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99267 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73303 -0.63370 Alpha occ. eigenvalues -- -0.63370 -0.63370 -0.60221 -0.60221 -0.57873 Alpha occ. eigenvalues -- -0.57873 -0.57873 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11015 -0.11015 -0.11015 -0.10152 -0.05115 Alpha virt. eigenvalues -- -0.04132 -0.04132 -0.03823 -0.03823 -0.03823 Alpha virt. eigenvalues -- 0.00635 0.00635 0.00635 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19718 0.19718 0.19718 0.24758 Alpha virt. eigenvalues -- 0.24758 0.29666 0.43580 0.43580 0.43580 Alpha virt. eigenvalues -- 0.46746 0.46746 0.46746 0.47399 0.56976 Alpha virt. eigenvalues -- 0.56976 0.57686 0.57686 0.57686 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71106 0.71608 0.71608 0.71608 0.74102 Alpha virt. eigenvalues -- 0.74102 0.81600 0.81600 0.81600 1.09561 Alpha virt. eigenvalues -- 1.09561 1.09561 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23840 1.30714 1.30714 1.50561 1.50561 Alpha virt. eigenvalues -- 1.50561 1.75089 1.85236 1.85236 1.85236 Alpha virt. eigenvalues -- 1.85333 1.87434 1.87434 1.88011 1.88011 Alpha virt. eigenvalues -- 1.88011 1.93271 1.93271 1.93271 1.96515 Alpha virt. eigenvalues -- 1.96515 1.96515 2.14668 2.14668 2.14668 Alpha virt. eigenvalues -- 2.19082 2.19082 2.19082 2.19383 2.19383 Alpha virt. eigenvalues -- 2.41974 2.47519 2.47519 2.47519 2.61124 Alpha virt. eigenvalues -- 2.61124 2.65355 2.65355 2.65355 2.67375 Alpha virt. eigenvalues -- 2.67375 2.67375 2.95804 3.00632 3.00632 Alpha virt. eigenvalues -- 3.00632 3.22453 3.22453 3.22453 3.24323 Alpha virt. eigenvalues -- 3.24323 3.25156 3.25156 3.25156 3.34979 Alpha virt. eigenvalues -- 4.26244 4.27334 4.27334 4.27334 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34286 -10.37615 -10.37615 -10.37615 -10.37615 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 4 2PY -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 5 2PZ -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 6 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 7 3PX 0.00004 0.00027 0.00027 0.00047 0.00134 8 3PY 0.00004 0.00047 0.00027 0.00027 0.00134 9 3PZ 0.00004 0.00027 0.00047 0.00027 0.00134 10 4XX -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 11 4YY -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 13 4XY -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 14 4XZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 15 4YZ -0.00008 -0.00005 -0.00005 -0.00008 -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 -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 19 3PY 0.00003 0.00006 0.00009 0.00001 0.00008 20 3PZ 0.00003 0.00009 0.00006 0.00001 0.00008 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 0.00003 0.00001 0.00009 0.00006 0.00008 24 3PY -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 25 3PZ 0.00003 0.00001 0.00006 0.00009 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 0.00009 0.00001 0.00006 0.00008 29 3PY 0.00003 0.00006 0.00001 0.00009 0.00008 30 3PZ -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 31 5 C 1S 0.00000 -0.49646 0.49646 -0.49646 0.49650 32 2S 0.00007 -0.02504 0.02504 -0.02504 0.02531 33 2PX 0.00005 -0.00011 0.00011 -0.00016 0.00011 34 2PY 0.00005 -0.00016 0.00011 -0.00011 0.00011 35 2PZ -0.00005 0.00011 -0.00016 0.00011 -0.00011 36 3S 0.00069 0.00776 -0.00776 0.00776 -0.00964 37 3PX -0.00004 0.00027 -0.00027 0.00047 -0.00134 38 3PY -0.00004 0.00047 -0.00027 0.00027 -0.00134 39 3PZ 0.00004 -0.00027 0.00047 -0.00027 0.00134 40 4XX -0.00004 0.00453 -0.00453 0.00447 -0.00452 41 4YY -0.00004 0.00447 -0.00453 0.00453 -0.00452 42 4ZZ -0.00004 0.00453 -0.00447 0.00453 -0.00452 43 4XY -0.00008 0.00005 -0.00008 0.00005 -0.00012 44 4XZ 0.00008 -0.00008 0.00005 -0.00005 0.00012 45 4YZ 0.00008 -0.00005 0.00005 -0.00008 0.00012 46 6 H 1S -0.00007 0.00009 -0.00005 0.00005 0.00000 47 2S -0.00033 -0.00157 0.00082 -0.00082 0.00047 48 3PX -0.00003 0.00001 -0.00009 0.00006 -0.00008 49 3PY 0.00001 -0.00010 0.00007 -0.00007 0.00009 50 3PZ 0.00003 -0.00001 0.00006 -0.00009 0.00008 51 7 H 1S -0.00007 0.00005 -0.00009 0.00005 0.00000 52 2S -0.00033 -0.00082 0.00157 -0.00082 0.00047 53 3PX -0.00003 0.00009 -0.00001 0.00006 -0.00008 54 3PY -0.00003 0.00006 -0.00001 0.00009 -0.00008 55 3PZ -0.00001 0.00007 -0.00010 0.00007 -0.00009 56 8 H 1S -0.00007 0.00005 -0.00005 0.00009 0.00000 57 2S -0.00033 -0.00082 0.00082 -0.00157 0.00047 58 3PX 0.00001 -0.00007 0.00007 -0.00010 0.00009 59 3PY -0.00003 0.00006 -0.00009 0.00001 -0.00008 60 3PZ 0.00003 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3PX 0.34142 38 3PY 0.34142 39 3PZ 0.34142 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 0.51535 47 2S 0.27860 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51535 52 2S 0.27860 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51535 57 2S 0.27860 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68070 63 2PX 0.71149 64 2PY 0.71149 65 2PZ 0.71149 66 3S 0.69089 67 3PX 0.34142 68 3PY 0.34142 69 3PZ 0.34142 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 0.51535 77 2S 0.27860 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51535 82 2S 0.27860 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51535 87 2S 0.27860 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68070 93 2PX 0.71149 94 2PY 0.71149 95 2PZ 0.71149 96 3S 0.69089 97 3PX 0.34142 98 3PY 0.34142 99 3PZ 0.34142 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 0.51535 107 2S 0.27860 108 3PX 0.00399 109 3PY 0.00442 110 3PZ 0.00442 111 15 H 1S 0.51535 112 2S 0.27860 113 3PX 0.00442 114 3PY 0.00399 115 3PZ 0.00442 116 16 H 1S 0.51535 117 2S 0.27860 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 0.79623 128 3PY 0.79623 129 3PZ 0.79623 130 4S 0.15004 131 4PX 0.13223 132 4PY 0.13223 133 4PZ 0.13223 134 5XX 0.00066 135 5YY 0.00066 136 5ZZ 0.00066 137 5XY 0.05760 138 5XZ 0.05760 139 5YZ 0.05760 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135590 0.377497 0.377497 0.377497 -0.032235 -0.001793 2 H 0.377497 0.484089 -0.016370 -0.016370 -0.001793 0.000785 3 H 0.377497 -0.016370 0.484089 -0.016370 -0.001793 -0.000137 4 H 0.377497 -0.016370 -0.016370 0.484089 0.001666 0.000006 5 C -0.032235 -0.001793 -0.001793 0.001666 5.135590 0.377497 6 H -0.001793 0.000785 -0.000137 0.000006 0.377497 0.484089 7 H 0.001666 0.000006 0.000006 -0.000029 0.377497 -0.016370 8 H -0.001793 -0.000137 0.000785 0.000006 0.377497 -0.016370 9 C -0.032235 0.001666 -0.001793 -0.001793 -0.032235 0.001666 10 H 0.001666 -0.000029 0.000006 0.000006 -0.001793 0.000006 11 H -0.001793 0.000006 -0.000137 0.000785 0.001666 -0.000029 12 H -0.001793 0.000006 0.000785 -0.000137 -0.001793 0.000006 13 C -0.032235 -0.001793 0.001666 -0.001793 -0.032235 -0.001793 14 H -0.001793 -0.000137 0.000006 0.000785 0.001666 0.000006 15 H 0.001666 0.000006 -0.000029 0.000006 -0.001793 -0.000137 16 H -0.001793 0.000785 0.000006 -0.000137 -0.001793 0.000785 17 P 0.345218 -0.021444 -0.021444 -0.021444 0.345218 -0.021444 7 8 9 10 11 12 1 C 0.001666 -0.001793 -0.032235 0.001666 -0.001793 -0.001793 2 H 0.000006 -0.000137 0.001666 -0.000029 0.000006 0.000006 3 H 0.000006 0.000785 -0.001793 0.000006 -0.000137 0.000785 4 H -0.000029 0.000006 -0.001793 0.000006 0.000785 -0.000137 5 C 0.377497 0.377497 -0.032235 -0.001793 0.001666 -0.001793 6 H -0.016370 -0.016370 0.001666 0.000006 -0.000029 0.000006 7 H 0.484089 -0.016370 -0.001793 0.000785 0.000006 -0.000137 8 H -0.016370 0.484089 -0.001793 -0.000137 0.000006 0.000785 9 C -0.001793 -0.001793 5.135590 0.377497 0.377497 0.377497 10 H 0.000785 -0.000137 0.377497 0.484089 -0.016370 -0.016370 11 H 0.000006 0.000006 0.377497 -0.016370 0.484089 -0.016370 12 H -0.000137 0.000785 0.377497 -0.016370 -0.016370 0.484089 13 C -0.001793 0.001666 -0.032235 -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 -0.021444 -0.021444 0.345218 -0.021444 -0.021444 -0.021444 13 14 15 16 17 1 C -0.032235 -0.001793 0.001666 -0.001793 0.345218 2 H -0.001793 -0.000137 0.000006 0.000785 -0.021444 3 H 0.001666 0.000006 -0.000029 0.000006 -0.021444 4 H -0.001793 0.000785 0.000006 -0.000137 -0.021444 5 C -0.032235 0.001666 -0.001793 -0.001793 0.345218 6 H -0.001793 0.000006 -0.000137 0.000785 -0.021444 7 H -0.001793 0.000006 0.000785 -0.000137 -0.021444 8 H 0.001666 -0.000029 0.000006 0.000006 -0.021444 9 C -0.032235 -0.001793 -0.001793 0.001666 0.345218 10 H -0.001793 -0.000137 0.000785 0.000006 -0.021444 11 H -0.001793 0.000785 -0.000137 0.000006 -0.021444 12 H 0.001666 0.000006 0.000006 -0.000029 -0.021444 13 C 5.135590 0.377497 0.377497 0.377497 0.345218 14 H 0.377497 0.484089 -0.016370 -0.016370 -0.021444 15 H 0.377497 -0.016370 0.484089 -0.016370 -0.021444 16 H 0.377497 -0.016370 -0.016370 0.484089 -0.021444 17 P 0.345218 -0.021444 -0.021444 -0.021444 13.151870 Mulliken charges: 1 1 C -0.510835 2 H 0.193229 3 H 0.193229 4 H 0.193229 5 C -0.510835 6 H 0.193229 7 H 0.193229 8 H 0.193229 9 C -0.510835 10 H 0.193229 11 H 0.193229 12 H 0.193229 13 C -0.510835 14 H 0.193229 15 H 0.193229 16 H 0.193229 17 P 0.724586 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068853 5 C 0.068853 9 C 0.068853 13 C 0.068853 17 P 0.724586 APT charges: 1 1 C -0.269716 2 H 0.068682 3 H 0.068682 4 H 0.068682 5 C -0.269716 6 H 0.068682 7 H 0.068682 8 H 0.068682 9 C -0.269716 10 H 0.068682 11 H 0.068682 12 H 0.068682 13 C -0.269716 14 H 0.068682 15 H 0.068682 16 H 0.068682 17 P 1.254677 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063669 5 C -0.063669 9 C -0.063669 13 C -0.063669 17 P 1.254677 Electronic spatial extent (au): = 603.2621 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= -31.2608 YY= -31.2608 ZZ= -31.2608 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= 1.9942 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9043 YYYY= -246.9043 ZZZZ= -246.9043 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4055 XXZZ= -74.4055 YYZZ= -74.4055 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626449953358D+02 E-N=-1.693505902245D+03 KE= 4.978516343935D+02 Symmetry A KE= 2.853334792343D+02 Symmetry B1 KE= 7.083938505306D+01 Symmetry B2 KE= 7.083938505306D+01 Symmetry B3 KE= 7.083938505306D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342862 106.043711 2 (T2)--O -10.376152 15.881651 3 (T2)--O -10.376152 15.881651 4 (T2)--O -10.376152 15.881651 5 (A1)--O -10.376147 15.882461 6 (A1)--O -6.808264 15.682471 7 (T2)--O -4.969808 14.704890 8 (T2)--O -4.969808 14.704890 9 (T2)--O -4.969808 14.704890 10 (A1)--O -0.992666 1.499257 11 (T2)--O -0.890809 1.374064 12 (T2)--O -0.890809 1.374064 13 (T2)--O -0.890809 1.374064 14 (A1)--O -0.733029 1.627597 15 (T2)--O -0.633701 1.029753 16 (T2)--O -0.633701 1.029753 17 (T2)--O -0.633701 1.029753 18 (E)--O -0.602213 0.965622 19 (E)--O -0.602213 0.965622 20 (T1)--O -0.578727 1.048079 21 (T1)--O -0.578727 1.048079 22 (T1)--O -0.578727 1.048079 23 (T2)--O -0.539276 1.381254 24 (T2)--O -0.539276 1.381254 25 (T2)--O -0.539276 1.381254 26 (T2)--V -0.110152 1.504303 27 (T2)--V -0.110152 1.504303 28 (T2)--V -0.110152 1.504303 29 (A1)--V -0.101517 0.893366 30 (A1)--V -0.051150 2.726121 31 (E)--V -0.041316 0.829255 32 (E)--V -0.041316 0.829255 33 (T2)--V -0.038226 0.862986 34 (T2)--V -0.038226 0.862986 35 (T2)--V -0.038226 0.862986 36 (T2)--V 0.006352 1.143243 37 (T2)--V 0.006352 1.143243 38 (T2)--V 0.006352 1.143243 39 (T1)--V 0.025547 1.012239 40 (T1)--V 0.025547 1.012239 41 (T1)--V 0.025547 1.012239 42 (T2)--V 0.197185 1.952620 43 (T2)--V 0.197185 1.952620 44 (T2)--V 0.197185 1.952620 45 (E)--V 0.247578 1.735165 46 (E)--V 0.247578 1.735165 47 (A1)--V 0.296658 1.650227 48 (T2)--V 0.435798 1.925151 49 (T2)--V 0.435798 1.925151 50 (T2)--V 0.435798 1.925151 51 (T2)--V 0.467457 1.878373 52 (T2)--V 0.467457 1.878373 53 (T2)--V 0.467457 1.878373 54 (A1)--V 0.473992 1.859392 55 (E)--V 0.569765 1.891044 56 (E)--V 0.569765 1.891044 57 (T1)--V 0.576862 1.779331 58 (T1)--V 0.576862 1.779331 59 (T1)--V 0.576862 1.779331 60 (T2)--V 0.685456 2.264837 61 (T2)--V 0.685456 2.264837 62 (T2)--V 0.685456 2.264837 63 (T1)--V 0.697370 2.477574 64 (T1)--V 0.697370 2.477574 65 (T1)--V 0.697370 2.477574 66 (A1)--V 0.711063 2.552016 67 (T2)--V 0.716076 2.657680 68 (T2)--V 0.716076 2.657680 69 (T2)--V 0.716076 2.657680 70 (E)--V 0.741017 2.421979 71 (E)--V 0.741017 2.421979 72 (T2)--V 0.816000 2.752191 73 (T2)--V 0.816000 2.752191 74 (T2)--V 0.816000 2.752191 75 (T2)--V 1.095613 2.254455 76 (T2)--V 1.095613 2.254455 77 (T2)--V 1.095613 2.254455 78 (T1)--V 1.228239 2.454462 79 (T1)--V 1.228239 2.454462 80 (T1)--V 1.228239 2.454462 81 (A1)--V 1.238405 2.315020 82 (E)--V 1.307137 2.553838 83 (E)--V 1.307137 2.553838 84 (T2)--V 1.505612 2.729095 85 (T2)--V 1.505612 2.729095 86 (T2)--V 1.505612 2.729095 87 (A1)--V 1.750887 3.727784 88 (T1)--V 1.852356 2.841539 89 (T1)--V 1.852356 2.841539 90 (T1)--V 1.852356 2.841539 91 (A2)--V 1.853335 2.835617 92 (E)--V 1.874341 3.113442 93 (E)--V 1.874341 3.113442 94 (T2)--V 1.880107 3.197319 95 (T2)--V 1.880107 3.197319 96 (T2)--V 1.880107 3.197319 97 (T1)--V 1.932706 3.277270 98 (T1)--V 1.932706 3.277270 99 (T1)--V 1.932706 3.277270 100 (T2)--V 1.965146 3.591055 101 (T2)--V 1.965146 3.591055 102 (T2)--V 1.965146 3.591055 103 (T1)--V 2.146680 3.208312 104 (T1)--V 2.146680 3.208312 105 (T1)--V 2.146680 3.208312 106 (T2)--V 2.190818 3.327562 107 (T2)--V 2.190818 3.327562 108 (T2)--V 2.190818 3.327562 109 (E)--V 2.193828 3.378799 110 (E)--V 2.193828 3.378799 111 (A1)--V 2.419742 3.507139 112 (T2)--V 2.475193 3.540560 113 (T2)--V 2.475193 3.540560 114 (T2)--V 2.475193 3.540560 115 (E)--V 2.611237 3.783772 116 (E)--V 2.611237 3.783772 117 (T1)--V 2.653545 3.780476 118 (T1)--V 2.653545 3.780476 119 (T1)--V 2.653545 3.780476 120 (T2)--V 2.673745 3.825188 121 (T2)--V 2.673745 3.825188 122 (T2)--V 2.673745 3.825188 123 (A1)--V 2.958041 5.191179 124 (T2)--V 3.006321 4.925490 125 (T2)--V 3.006321 4.925490 126 (T2)--V 3.006321 4.925490 127 (T2)--V 3.224526 5.072948 128 (T2)--V 3.224526 5.072948 129 (T2)--V 3.224526 5.072948 130 (E)--V 3.243229 5.075824 131 (E)--V 3.243229 5.075824 132 (T1)--V 3.251562 5.054961 133 (T1)--V 3.251562 5.054961 134 (T1)--V 3.251562 5.054961 135 (A1)--V 3.349787 10.516222 136 (A1)--V 4.262445 9.986874 137 (T2)--V 4.273344 10.004941 138 (T2)--V 4.273344 10.004941 139 (T2)--V 4.273344 10.004941 Total kinetic energy from orbitals= 4.978516343935D+02 Exact polarizability: 60.541 0.000 60.541 0.000 0.000 60.541 Approx polarizability: 83.318 0.000 83.318 0.000 0.000 83.318 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: P(CH3)4 FREQ Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25532 2 C 1 S Val( 2S) 1.20603 -0.52902 3 C 1 S Ryd( 3S) 0.00141 1.00831 4 C 1 S Ryd( 4S) 0.00001 4.10814 5 C 1 px Val( 2p) 1.28195 -0.31705 6 C 1 px Ryd( 3p) 0.00146 0.49000 7 C 1 py Val( 2p) 1.28195 -0.31705 8 C 1 py Ryd( 3p) 0.00146 0.49000 9 C 1 pz Val( 2p) 1.28195 -0.31705 10 C 1 pz Ryd( 3p) 0.00146 0.49000 11 C 1 dxy Ryd( 3d) 0.00094 2.23926 12 C 1 dxz Ryd( 3d) 0.00094 2.23926 13 C 1 dyz Ryd( 3d) 0.00094 2.23926 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75457 15 C 1 dz2 Ryd( 3d) 0.00010 1.75457 16 H 2 S Val( 1S) 0.70111 -0.07625 17 H 2 S Ryd( 2S) 0.00056 0.49628 18 H 2 px Ryd( 2p) 0.00014 2.35299 19 H 2 py Ryd( 2p) 0.00017 2.37132 20 H 2 pz Ryd( 2p) 0.00017 2.37132 21 H 3 S Val( 1S) 0.70111 -0.07625 22 H 3 S Ryd( 2S) 0.00056 0.49628 23 H 3 px Ryd( 2p) 0.00017 2.37132 24 H 3 py Ryd( 2p) 0.00014 2.35299 25 H 3 pz Ryd( 2p) 0.00017 2.37132 26 H 4 S Val( 1S) 0.70111 -0.07625 27 H 4 S Ryd( 2S) 0.00056 0.49628 28 H 4 px Ryd( 2p) 0.00017 2.37132 29 H 4 py Ryd( 2p) 0.00017 2.37132 30 H 4 pz Ryd( 2p) 0.00014 2.35299 31 C 5 S Cor( 1S) 1.99942 -10.25532 32 C 5 S Val( 2S) 1.20603 -0.52902 33 C 5 S Ryd( 3S) 0.00141 1.00831 34 C 5 S Ryd( 4S) 0.00001 4.10814 35 C 5 px Val( 2p) 1.28195 -0.31705 36 C 5 px Ryd( 3p) 0.00146 0.49000 37 C 5 py Val( 2p) 1.28195 -0.31705 38 C 5 py Ryd( 3p) 0.00146 0.49000 39 C 5 pz Val( 2p) 1.28195 -0.31705 40 C 5 pz Ryd( 3p) 0.00146 0.49000 41 C 5 dxy Ryd( 3d) 0.00094 2.23926 42 C 5 dxz Ryd( 3d) 0.00094 2.23926 43 C 5 dyz Ryd( 3d) 0.00094 2.23926 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75457 45 C 5 dz2 Ryd( 3d) 0.00010 1.75457 46 H 6 S Val( 1S) 0.70111 -0.07625 47 H 6 S Ryd( 2S) 0.00056 0.49628 48 H 6 px Ryd( 2p) 0.00017 2.37132 49 H 6 py Ryd( 2p) 0.00014 2.35299 50 H 6 pz Ryd( 2p) 0.00017 2.37132 51 H 7 S Val( 1S) 0.70111 -0.07625 52 H 7 S Ryd( 2S) 0.00056 0.49628 53 H 7 px Ryd( 2p) 0.00017 2.37132 54 H 7 py Ryd( 2p) 0.00017 2.37132 55 H 7 pz Ryd( 2p) 0.00014 2.35299 56 H 8 S Val( 1S) 0.70111 -0.07625 57 H 8 S Ryd( 2S) 0.00056 0.49628 58 H 8 px Ryd( 2p) 0.00014 2.35299 59 H 8 py Ryd( 2p) 0.00017 2.37132 60 H 8 pz Ryd( 2p) 0.00017 2.37132 61 C 9 S Cor( 1S) 1.99942 -10.25532 62 C 9 S Val( 2S) 1.20603 -0.52902 63 C 9 S Ryd( 3S) 0.00141 1.00831 64 C 9 S Ryd( 4S) 0.00001 4.10814 65 C 9 px Val( 2p) 1.28195 -0.31705 66 C 9 px Ryd( 3p) 0.00146 0.49000 67 C 9 py Val( 2p) 1.28195 -0.31705 68 C 9 py Ryd( 3p) 0.00146 0.49000 69 C 9 pz Val( 2p) 1.28195 -0.31705 70 C 9 pz Ryd( 3p) 0.00146 0.49000 71 C 9 dxy Ryd( 3d) 0.00094 2.23926 72 C 9 dxz Ryd( 3d) 0.00094 2.23926 73 C 9 dyz Ryd( 3d) 0.00094 2.23926 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75457 75 C 9 dz2 Ryd( 3d) 0.00010 1.75457 76 H 10 S Val( 1S) 0.70111 -0.07625 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00014 2.35299 79 H 10 py Ryd( 2p) 0.00017 2.37132 80 H 10 pz Ryd( 2p) 0.00017 2.37132 81 H 11 S Val( 1S) 0.70111 -0.07625 82 H 11 S Ryd( 2S) 0.00056 0.49628 83 H 11 px Ryd( 2p) 0.00017 2.37132 84 H 11 py Ryd( 2p) 0.00014 2.35299 85 H 11 pz Ryd( 2p) 0.00017 2.37132 86 H 12 S Val( 1S) 0.70111 -0.07625 87 H 12 S Ryd( 2S) 0.00056 0.49628 88 H 12 px Ryd( 2p) 0.00017 2.37132 89 H 12 py Ryd( 2p) 0.00017 2.37132 90 H 12 pz Ryd( 2p) 0.00014 2.35299 91 C 13 S Cor( 1S) 1.99942 -10.25532 92 C 13 S Val( 2S) 1.20603 -0.52902 93 C 13 S Ryd( 3S) 0.00141 1.00831 94 C 13 S Ryd( 4S) 0.00001 4.10814 95 C 13 px Val( 2p) 1.28195 -0.31705 96 C 13 px Ryd( 3p) 0.00146 0.49000 97 C 13 py Val( 2p) 1.28195 -0.31705 98 C 13 py Ryd( 3p) 0.00146 0.49000 99 C 13 pz Val( 2p) 1.28195 -0.31705 100 C 13 pz Ryd( 3p) 0.00146 0.49000 101 C 13 dxy Ryd( 3d) 0.00094 2.23926 102 C 13 dxz Ryd( 3d) 0.00094 2.23926 103 C 13 dyz Ryd( 3d) 0.00094 2.23926 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75457 105 C 13 dz2 Ryd( 3d) 0.00010 1.75457 106 H 14 S Val( 1S) 0.70111 -0.07625 107 H 14 S Ryd( 2S) 0.00056 0.49628 108 H 14 px Ryd( 2p) 0.00014 2.35299 109 H 14 py Ryd( 2p) 0.00017 2.37132 110 H 14 pz Ryd( 2p) 0.00017 2.37132 111 H 15 S Val( 1S) 0.70111 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49628 113 H 15 px Ryd( 2p) 0.00017 2.37132 114 H 15 py Ryd( 2p) 0.00014 2.35299 115 H 15 pz Ryd( 2p) 0.00017 2.37132 116 H 16 S Val( 1S) 0.70111 -0.07625 117 H 16 S Ryd( 2S) 0.00056 0.49628 118 H 16 px Ryd( 2p) 0.00017 2.37132 119 H 16 py Ryd( 2p) 0.00017 2.37132 120 H 16 pz Ryd( 2p) 0.00014 2.35299 121 P 17 S Cor( 1S) 2.00000 -76.49189 122 P 17 S Cor( 2S) 1.99865 -7.46636 123 P 17 S Val( 3S) 1.03714 -0.56900 124 P 17 S Ryd( 4S) 0.00204 0.50106 125 P 17 S Ryd( 5S) 0.00000 3.25250 126 P 17 px Cor( 2p) 1.99983 -4.96019 127 P 17 px Val( 3p) 0.75057 -0.24755 128 P 17 px Ryd( 4p) 0.00056 0.22886 129 P 17 py Cor( 2p) 1.99983 -4.96019 130 P 17 py Val( 3p) 0.75057 -0.24755 131 P 17 py Ryd( 4p) 0.00056 0.22886 132 P 17 pz Cor( 2p) 1.99983 -4.96019 133 P 17 pz Val( 3p) 0.75057 -0.24755 134 P 17 pz Ryd( 4p) 0.00056 0.22886 135 P 17 dxy Ryd( 3d) 0.01133 0.87816 136 P 17 dxz Ryd( 3d) 0.01133 0.87816 137 P 17 dyz Ryd( 3d) 0.01133 0.87816 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65124 139 P 17 dz2 Ryd( 3d) 0.00448 0.65124 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 -1.06012 1.99942 5.05188 0.00882 7.06012 H 2 0.29784 0.00000 0.70111 0.00104 0.70216 H 3 0.29784 0.00000 0.70111 0.00104 0.70216 H 4 0.29784 0.00000 0.70111 0.00104 0.70216 C 5 -1.06012 1.99942 5.05188 0.00882 7.06012 H 6 0.29784 0.00000 0.70111 0.00104 0.70216 H 7 0.29784 0.00000 0.70111 0.00104 0.70216 H 8 0.29784 0.00000 0.70111 0.00104 0.70216 C 9 -1.06012 1.99942 5.05188 0.00882 7.06012 H 10 0.29784 0.00000 0.70111 0.00104 0.70216 H 11 0.29784 0.00000 0.70111 0.00104 0.70216 H 12 0.29784 0.00000 0.70111 0.00104 0.70216 C 13 -1.06012 1.99942 5.05188 0.00882 7.06012 H 14 0.29784 0.00000 0.70111 0.00104 0.70216 H 15 0.29784 0.00000 0.70111 0.00104 0.70216 H 16 0.29784 0.00000 0.70111 0.00104 0.70216 P 17 1.66637 9.99814 3.28884 0.04665 13.33363 ======================================================================= * Total * 1.00000 17.99581 31.90974 0.09445 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90974 ( 99.7179% of 32) Natural Minimal Basis 49.90555 ( 99.8111% of 50) Natural Rydberg Basis 0.09445 ( 0.1889% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72328 0.27672 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72748 ( 99.148% of 32) ================== ============================ Total Lewis 49.72328 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22644 ( 0.453% of 50) Rydberg non-Lewis 0.05028 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27672 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98386) BD ( 1) C 1 - H 2 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0100 0.0051 -0.0029 ( 35.21%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 2. (1.98386) BD ( 1) C 1 - H 3 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 -0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 -0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.56%) 0.7718* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 -0.4988 0.0092 -0.4988 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 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98386) BD ( 1) C 5 - H 7 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 0.0122 0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98386) BD ( 1) C 5 - H 8 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0100 0.0051 -0.0029 ( 35.21%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.56%) 0.7718* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 0.4988 -0.0092 -0.4988 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 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0100 0.0051 -0.0029 ( 35.21%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 10. (1.98386) BD ( 1) C 9 - H 11 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 -0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 11. (1.98386) BD ( 1) C 9 - H 12 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0100 0.0122 -0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.56%) 0.7718* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 0.4988 -0.0092 0.4988 -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 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0100 0.0051 -0.0029 ( 35.21%) 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 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 0.0122 -0.0051 -0.0029 ( 35.21%) 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 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 0.0122 0.0000 0.0059 ( 35.21%) 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%) 0.7718* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3467 0.0106 0.3467 0.0106 0.3467 0.0961 0.0961 0.0961 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 0.0021 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 0.0021 -0.1435 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4804 0.0476 0.0164 -0.4341 0.0164 -0.4341 0.0164 -0.4341 0.2581 0.2581 0.2581 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.81( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.1668 -0.0988 -0.0988 37. (0.00007) RY*( 2) H 2 s( 4.56%)p20.95( 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 -0.1668 -0.0988 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.95( 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 -0.0988 -0.1668 45. (0.00007) RY*( 2) H 4 s( 4.56%)p20.95( 95.44%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3467 -0.0106 -0.3467 0.0106 0.3467 0.0961 -0.0961 -0.0961 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 -0.0021 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 0.0021 -0.1435 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4804 0.0476 -0.0164 0.4341 -0.0164 0.4341 0.0164 -0.4341 0.2581 -0.2581 -0.2581 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.81( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 0.1668 -0.0988 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.95( 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 0.0988 -0.1668 63. (0.00007) RY*( 2) H 7 s( 4.56%)p20.95( 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.1668 0.0988 -0.0988 67. (0.00007) RY*( 2) H 8 s( 4.56%)p20.95( 95.44%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3467 -0.0106 -0.3467 -0.0106 -0.3467 -0.0961 -0.0961 0.0961 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 -0.0021 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 -0.0021 0.1435 73. (0.00016) RY*( 4) C 9 s( 23.40%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4804 0.0476 0.0164 -0.4341 -0.0164 0.4341 -0.0164 0.4341 -0.2581 -0.2581 0.2581 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.81( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.1668 0.0988 0.0988 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.95( 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 0.1668 0.0988 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.95( 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 0.0988 0.1668 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.95( 95.44%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3467 0.0106 0.3467 -0.0106 -0.3467 -0.0961 0.0961 -0.0961 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 0.0021 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 -0.0021 0.1435 95. (0.00016) RY*( 4) C 13 s( 23.40%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4804 0.0476 -0.0164 0.4341 0.0164 -0.4341 -0.0164 0.4341 -0.2581 0.2581 -0.2581 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.81( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.1668 -0.0988 0.0988 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.95( 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 -0.1668 0.0988 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.95( 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 -0.0988 0.1668 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.95( 95.44%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.29( 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 -0.1221 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.29( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1221 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.29( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00448) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.1215 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1215 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.1215 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0100 -0.0051 0.0029 ( 64.79%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0100 0.0122 0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.44%) 0.6359* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 -0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 -0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0100 -0.0051 0.0029 ( 64.79%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.44%) 0.6359* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0100 -0.0051 0.0029 ( 64.79%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.44%) 0.6359* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0100 -0.0051 0.0029 ( 64.79%) -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 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 -0.0122 0.0051 0.0029 ( 64.79%) -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 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 0.0122 -0.0122 0.0000 -0.0059 ( 64.79%) -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( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 134.5 54.0 133.4 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 315.5 54.0 316.6 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 124.8 45.0 123.8 45.0 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 225.5 126.0 226.6 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 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /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 1.58 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 1.58 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 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 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 1.58 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 1.58 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 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 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 1.58 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 1.58 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 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 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 1.58 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 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98386 -0.69144 135(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69144 139(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69144 131(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78605 131(g),135(g),139(g),129(v) 132(v),137(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69144 135(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69144 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69144 139(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78605 127(g),135(g),139(g),126(v) 133(v),136(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69144 127(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69144 131(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69144 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78605 127(g),131(g),139(g),124(v) 128(v),138(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69144 131(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69144 127(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69144 135(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78605 127(g),131(g),135(g),125(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 -76.49188 22. CR ( 2) P 17 1.99865 -7.46611 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96019 24. CR ( 4) P 17 1.99983 -4.96019 25. CR ( 5) P 17 1.99983 -4.96019 26. RY*( 1) C 1 0.00114 0.96553 27. RY*( 2) C 1 0.00094 0.65370 28. RY*( 3) C 1 0.00094 0.65370 29. RY*( 4) C 1 0.00016 0.83851 30. RY*( 5) C 1 0.00001 4.05530 31. RY*( 6) C 1 0.00001 2.03294 32. RY*( 7) C 1 0.00001 2.04843 33. RY*( 8) C 1 0.00001 2.05961 34. RY*( 9) C 1 0.00001 1.74771 35. RY*( 10) C 1 0.00001 1.74767 36. RY*( 1) H 2 0.00059 0.56836 37. RY*( 2) H 2 0.00007 2.06291 38. RY*( 3) H 2 0.00005 2.14035 39. RY*( 4) H 2 0.00000 2.81557 40. RY*( 1) H 3 0.00059 0.56836 41. RY*( 2) H 3 0.00007 2.06291 42. RY*( 3) H 3 0.00005 2.14035 43. RY*( 4) H 3 0.00000 2.81557 44. RY*( 1) H 4 0.00059 0.56836 45. RY*( 2) H 4 0.00007 2.06291 46. RY*( 3) H 4 0.00005 2.14035 47. RY*( 4) H 4 0.00000 2.81557 48. RY*( 1) C 5 0.00114 0.96553 49. RY*( 2) C 5 0.00094 0.65370 50. RY*( 3) C 5 0.00094 0.65370 51. RY*( 4) C 5 0.00016 0.83851 52. RY*( 5) C 5 0.00001 4.05530 53. RY*( 6) C 5 0.00001 2.03294 54. RY*( 7) C 5 0.00001 2.04843 55. RY*( 8) C 5 0.00001 2.05961 56. RY*( 9) C 5 0.00001 1.74771 57. RY*( 10) C 5 0.00001 1.74767 58. RY*( 1) H 6 0.00059 0.56836 59. RY*( 2) H 6 0.00007 2.06291 60. RY*( 3) H 6 0.00005 2.14035 61. RY*( 4) H 6 0.00000 2.81557 62. RY*( 1) H 7 0.00059 0.56836 63. RY*( 2) H 7 0.00007 2.06291 64. RY*( 3) H 7 0.00005 2.14035 65. RY*( 4) H 7 0.00000 2.81557 66. RY*( 1) H 8 0.00059 0.56836 67. RY*( 2) H 8 0.00007 2.06291 68. RY*( 3) H 8 0.00005 2.14035 69. RY*( 4) H 8 0.00000 2.81557 70. RY*( 1) C 9 0.00114 0.96553 71. RY*( 2) C 9 0.00094 0.65370 72. RY*( 3) C 9 0.00094 0.65370 73. RY*( 4) C 9 0.00016 0.83851 74. RY*( 5) C 9 0.00001 4.05530 75. RY*( 6) C 9 0.00001 2.03294 76. RY*( 7) C 9 0.00001 2.04843 77. RY*( 8) C 9 0.00001 2.05961 78. RY*( 9) C 9 0.00001 1.74771 79. RY*( 10) C 9 0.00001 1.74767 80. RY*( 1) H 10 0.00059 0.56836 81. RY*( 2) H 10 0.00007 2.06291 82. RY*( 3) H 10 0.00005 2.14035 83. RY*( 4) H 10 0.00000 2.81557 84. RY*( 1) H 11 0.00059 0.56836 85. RY*( 2) H 11 0.00007 2.06291 86. RY*( 3) H 11 0.00005 2.14035 87. RY*( 4) H 11 0.00000 2.81557 88. RY*( 1) H 12 0.00059 0.56836 89. RY*( 2) H 12 0.00007 2.06291 90. RY*( 3) H 12 0.00005 2.14035 91. RY*( 4) H 12 0.00000 2.81557 92. RY*( 1) C 13 0.00114 0.96553 93. RY*( 2) C 13 0.00094 0.65370 94. RY*( 3) C 13 0.00094 0.65370 95. RY*( 4) C 13 0.00016 0.83851 96. RY*( 5) C 13 0.00001 4.05530 97. RY*( 6) C 13 0.00001 2.03294 98. RY*( 7) C 13 0.00001 2.04843 99. RY*( 8) C 13 0.00001 2.05961 100. RY*( 9) C 13 0.00001 1.74771 101. RY*( 10) C 13 0.00001 1.74767 102. RY*( 1) H 14 0.00059 0.56836 103. RY*( 2) H 14 0.00007 2.06291 104. RY*( 3) H 14 0.00005 2.14035 105. RY*( 4) H 14 0.00000 2.81557 106. RY*( 1) H 15 0.00059 0.56836 107. RY*( 2) H 15 0.00007 2.06291 108. RY*( 3) H 15 0.00005 2.14035 109. RY*( 4) H 15 0.00000 2.81557 110. RY*( 1) H 16 0.00059 0.56836 111. RY*( 2) H 16 0.00007 2.06291 112. RY*( 3) H 16 0.00005 2.14035 113. RY*( 4) H 16 0.00000 2.81557 114. RY*( 1) P 17 0.00546 0.85485 115. RY*( 2) P 17 0.00546 0.85485 116. RY*( 3) P 17 0.00546 0.85485 117. RY*( 4) P 17 0.00448 0.65124 118. RY*( 5) P 17 0.00448 0.65124 119. RY*( 6) P 17 0.00204 0.50079 120. RY*( 7) P 17 0.00048 0.22987 121. RY*( 8) P 17 0.00048 0.22987 122. RY*( 9) P 17 0.00048 0.22987 123. RY*( 10) P 17 0.00000 3.25250 124. BD*( 1) C 1 - H 2 0.00439 0.27756 125. BD*( 1) C 1 - H 3 0.00439 0.27756 126. BD*( 1) C 1 - H 4 0.00439 0.27756 127. BD*( 1) C 1 - P 17 0.04344 0.03208 128. BD*( 1) C 5 - H 6 0.00439 0.27756 129. BD*( 1) C 5 - H 7 0.00439 0.27756 130. BD*( 1) C 5 - H 8 0.00439 0.27756 131. BD*( 1) C 5 - P 17 0.04344 0.03208 132. BD*( 1) C 9 - H 10 0.00439 0.27756 133. BD*( 1) C 9 - H 11 0.00439 0.27756 134. BD*( 1) C 9 - H 12 0.00439 0.27756 135. BD*( 1) C 9 - P 17 0.04344 0.03208 136. BD*( 1) C 13 - H 14 0.00439 0.27756 137. BD*( 1) C 13 - H 15 0.00439 0.27756 138. BD*( 1) C 13 - H 16 0.00439 0.27756 139. BD*( 1) C 13 - P 17 0.04344 0.03208 ------------------------------- Total Lewis 49.72328 ( 99.4466%) Valence non-Lewis 0.22644 ( 0.4529%) Rydberg non-Lewis 0.05028 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0034 0.0038 0.0039 51.2925 51.2925 51.2925 Low frequencies --- 186.8775 211.6286 211.6286 Diagonal vibrational polarizability: 3.5426272 3.5426271 3.5426271 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 -- 186.8775 211.5665 211.5665 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 -0.02 0.01 0.00 -0.01 0.00 0.01 2 1 0.00 -0.20 0.20 -0.03 0.18 -0.17 -0.02 -0.25 0.25 3 1 0.20 0.00 -0.20 -0.18 0.03 0.18 0.22 0.00 -0.22 4 1 -0.20 0.20 0.00 0.15 -0.15 0.00 -0.24 0.24 0.03 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 -0.01 6 1 -0.20 0.00 -0.20 0.24 -0.03 0.24 0.15 0.00 0.15 7 1 0.20 -0.20 0.00 -0.22 0.22 0.00 -0.18 0.18 -0.03 8 1 0.00 0.20 0.20 0.02 -0.24 -0.24 -0.03 -0.17 -0.18 9 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.01 10 1 0.00 0.20 -0.20 0.03 0.17 -0.17 0.02 -0.24 0.24 11 1 0.20 0.00 0.20 0.18 0.03 0.17 -0.22 0.00 -0.22 12 1 -0.20 -0.20 0.00 -0.14 -0.14 0.00 0.24 0.24 0.03 13 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 -0.01 14 1 0.00 -0.20 -0.20 -0.02 -0.25 -0.25 0.03 -0.17 -0.17 15 1 -0.20 0.00 0.20 -0.24 -0.03 0.24 -0.14 0.00 0.14 16 1 0.20 0.20 0.00 0.22 0.22 0.00 0.18 0.17 -0.03 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 -- 211.5665 226.8467 226.8467 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 0.00 -0.01 0.01 0.14 -0.07 -0.07 0.00 -0.12 0.12 2 1 0.00 0.18 -0.18 0.29 0.00 0.00 0.00 -0.17 0.17 3 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 -0.09 -0.25 0.09 4 1 0.21 -0.21 0.03 0.15 -0.15 -0.15 0.09 -0.09 0.26 5 6 0.00 -0.01 -0.01 -0.14 0.07 -0.07 0.00 0.12 0.12 6 1 -0.21 -0.03 -0.21 -0.15 0.15 -0.15 0.09 0.25 0.09 7 1 0.21 -0.21 -0.03 -0.15 0.15 -0.15 -0.09 0.09 0.26 8 1 0.00 0.19 0.18 -0.29 0.00 0.00 0.00 0.17 0.17 9 6 0.00 0.01 -0.01 0.14 0.07 0.07 0.00 0.12 -0.12 10 1 0.00 -0.19 0.19 0.29 0.00 0.00 0.00 0.17 -0.17 11 1 -0.22 0.03 -0.22 0.15 0.15 0.15 -0.09 0.25 -0.09 12 1 0.22 0.22 -0.03 0.15 0.15 0.15 0.09 0.09 -0.26 13 6 0.00 0.01 0.01 -0.14 -0.07 0.07 0.00 -0.12 -0.12 14 1 0.00 -0.19 -0.19 -0.29 0.00 0.00 0.00 -0.17 -0.17 15 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 0.09 -0.25 -0.09 16 1 0.21 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.26 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 270.0197 270.0197 270.0197 Red. masses -- 2.4733 2.4733 2.4733 Frc consts -- 0.1062 0.1062 0.1062 IR Inten -- 1.7991 1.7991 1.7991 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.10 0.14 0.03 0.03 0.00 -0.11 0.11 2 1 0.24 -0.01 -0.01 0.28 0.10 0.10 0.00 -0.18 0.18 3 1 0.05 -0.19 -0.20 0.14 -0.05 -0.05 -0.14 -0.31 0.05 4 1 0.05 -0.20 -0.19 0.15 -0.05 -0.04 0.14 -0.04 0.31 5 6 0.05 -0.09 0.10 0.00 -0.11 -0.10 0.14 0.03 -0.03 6 1 0.07 -0.18 0.20 -0.13 -0.32 -0.04 0.14 -0.04 0.04 7 1 0.05 -0.20 0.21 0.14 -0.05 -0.31 0.14 -0.04 0.04 8 1 0.25 0.00 0.01 0.01 -0.18 -0.18 0.27 0.10 -0.10 9 6 0.06 0.10 0.10 -0.14 0.04 0.04 0.00 -0.11 0.11 10 1 0.26 0.00 0.00 -0.26 0.10 0.10 0.00 -0.18 0.18 11 1 0.07 0.20 0.20 -0.14 -0.04 -0.03 0.14 -0.31 0.05 12 1 0.07 0.20 0.20 -0.14 -0.03 -0.03 -0.14 -0.04 0.31 13 6 0.05 0.10 -0.09 0.00 -0.10 -0.11 -0.14 0.03 -0.03 14 1 0.25 0.01 0.00 0.01 -0.18 -0.18 -0.27 0.10 -0.10 15 1 0.05 0.21 -0.20 0.14 -0.31 -0.05 -0.14 -0.04 0.04 16 1 0.07 0.20 -0.18 -0.14 -0.04 -0.32 -0.14 -0.04 0.04 17 15 -0.13 0.00 0.00 0.00 0.09 0.09 0.00 0.09 -0.09 10 11 12 A1 T2 T2 Frequencies -- 613.8486 759.8982 759.8982 Red. masses -- 3.8964 3.6148 3.6148 Frc consts -- 0.8650 1.2298 1.2298 IR Inten -- 0.0000 4.3962 4.3962 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.04 -0.02 -0.02 0.19 0.19 0.19 2 1 0.14 0.14 0.14 -0.22 -0.15 -0.15 0.19 0.19 0.19 3 1 0.14 0.14 0.14 0.01 0.10 0.13 0.19 0.19 0.19 4 1 0.14 0.14 0.14 0.02 0.13 0.11 0.19 0.19 0.18 5 6 -0.15 -0.15 0.15 -0.07 -0.13 0.09 0.05 0.05 -0.10 6 1 -0.14 -0.14 0.14 0.01 0.09 -0.05 0.19 0.17 -0.08 7 1 -0.14 -0.14 0.14 -0.17 -0.06 0.13 -0.07 -0.07 0.14 8 1 -0.14 -0.14 0.14 -0.23 -0.15 0.23 0.16 0.19 -0.08 9 6 0.15 -0.15 -0.15 -0.16 0.19 0.18 -0.10 0.04 0.05 10 1 0.14 -0.14 -0.14 -0.25 0.23 0.23 0.14 -0.07 -0.07 11 1 0.14 -0.14 -0.14 -0.17 0.14 0.13 -0.08 0.17 0.19 12 1 0.14 -0.14 -0.14 -0.18 0.14 0.14 -0.08 0.19 0.16 13 6 -0.15 0.15 -0.15 -0.06 0.08 -0.12 0.04 -0.10 0.04 14 1 -0.14 0.14 -0.14 -0.23 0.22 -0.15 0.16 -0.07 0.18 15 1 -0.14 0.14 -0.14 -0.17 0.12 -0.05 -0.08 0.15 -0.08 16 1 -0.14 0.14 -0.14 0.01 -0.06 0.09 0.18 -0.07 0.16 17 15 0.00 0.00 0.00 0.15 -0.07 -0.07 -0.10 -0.11 -0.10 13 14 15 T2 T1 T1 Frequencies -- 759.8982 830.7383 830.7383 Red. masses -- 3.6148 1.1719 1.1719 Frc consts -- 1.2298 0.4765 0.4765 IR Inten -- 4.3962 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.03 0.05 -0.01 -0.04 0.04 -0.04 0.01 2 1 0.01 -0.06 0.07 -0.28 -0.22 -0.14 -0.20 -0.07 -0.19 3 1 -0.16 -0.18 -0.09 -0.09 0.04 0.14 0.12 0.23 0.19 4 1 0.16 0.09 0.19 0.09 0.22 0.24 -0.12 0.07 -0.04 5 6 -0.18 -0.14 0.14 0.04 0.01 0.04 -0.05 0.04 -0.01 6 1 -0.16 -0.21 0.23 -0.12 -0.04 -0.07 -0.09 -0.24 0.22 7 1 -0.16 -0.23 0.21 0.12 0.19 -0.24 0.09 -0.14 0.04 8 1 -0.02 -0.06 0.07 -0.20 -0.19 0.07 0.28 0.14 -0.22 9 6 0.00 0.03 -0.04 -0.05 -0.01 -0.04 -0.04 -0.04 0.01 10 1 0.01 -0.07 0.06 0.28 -0.22 -0.14 0.20 -0.07 -0.19 11 1 0.16 -0.19 -0.09 0.09 0.04 0.14 -0.12 0.24 0.19 12 1 -0.16 0.09 0.19 -0.09 0.22 0.24 0.12 0.07 -0.04 13 6 0.18 -0.15 0.15 -0.04 0.01 0.04 0.05 0.04 -0.01 14 1 0.04 -0.08 0.08 0.20 -0.19 0.07 -0.28 0.14 -0.22 15 1 0.17 -0.21 0.23 0.12 -0.04 -0.07 0.09 -0.23 0.22 16 1 0.17 -0.23 0.22 -0.12 0.19 -0.24 -0.09 -0.14 0.04 17 15 -0.01 0.13 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 830.7383 977.0805 977.0805 Red. masses -- 1.1719 1.2964 1.2964 Frc consts -- 0.4765 0.7292 0.7292 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.06 -0.06 0.07 -0.03 -0.03 2 1 0.00 0.11 -0.11 0.00 -0.10 0.10 -0.26 -0.19 -0.19 3 1 0.21 0.24 0.11 -0.22 -0.23 -0.11 0.01 0.13 0.18 4 1 -0.21 -0.11 -0.24 0.22 0.12 0.23 0.01 0.18 0.13 5 6 0.00 -0.04 -0.04 0.00 -0.06 -0.06 -0.07 0.03 -0.03 6 1 0.21 0.24 -0.10 0.22 0.23 -0.11 -0.01 -0.13 0.18 7 1 -0.21 -0.11 0.24 -0.22 -0.12 0.23 -0.01 -0.18 0.13 8 1 0.00 0.11 0.10 0.00 0.10 0.10 0.26 0.19 -0.19 9 6 0.00 0.04 -0.04 0.00 -0.06 0.06 0.07 0.03 0.03 10 1 0.00 -0.11 0.11 0.00 0.10 -0.10 -0.26 0.19 0.19 11 1 0.21 -0.24 -0.10 -0.22 0.23 0.11 0.01 -0.13 -0.18 12 1 -0.21 0.11 0.24 0.22 -0.12 -0.23 0.01 -0.18 -0.13 13 6 0.00 0.04 0.04 0.00 0.06 0.06 -0.07 -0.03 0.03 14 1 0.00 -0.11 -0.11 0.00 -0.10 -0.10 0.26 -0.19 0.19 15 1 0.21 -0.24 0.11 0.22 -0.23 0.11 -0.01 0.13 -0.18 16 1 -0.21 0.11 -0.24 -0.22 0.12 -0.23 -0.01 0.18 -0.13 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.2385 1013.2385 1013.2385 Red. masses -- 1.5954 1.5954 1.5954 Frc consts -- 0.9650 0.9650 0.9650 IR Inten -- 77.6162 77.6162 77.6162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.07 0.08 -0.03 -0.03 -0.02 0.04 0.03 2 1 0.02 0.16 -0.13 -0.27 -0.19 -0.20 0.16 0.11 0.12 3 1 0.27 0.26 0.11 0.02 0.17 0.23 0.02 -0.03 -0.07 4 1 -0.27 -0.14 -0.28 -0.01 0.22 0.14 0.04 -0.06 -0.02 5 6 0.03 -0.04 0.04 0.08 -0.04 0.01 0.02 0.07 0.07 6 1 -0.04 0.04 -0.10 0.06 0.20 -0.24 -0.26 -0.23 0.08 7 1 -0.02 0.10 -0.06 -0.05 0.19 -0.09 0.26 0.16 -0.29 8 1 -0.20 -0.15 0.14 -0.24 -0.14 0.20 -0.04 -0.17 -0.11 9 6 0.00 -0.07 0.07 0.07 0.01 0.02 0.05 0.04 0.04 10 1 0.01 0.14 -0.15 -0.18 0.14 0.12 -0.25 0.18 0.19 11 1 -0.27 0.27 0.13 0.00 -0.12 -0.17 -0.02 -0.09 -0.16 12 1 0.26 -0.12 -0.26 0.03 -0.19 -0.15 -0.03 -0.15 -0.08 13 6 -0.04 -0.04 0.04 0.08 0.01 -0.03 0.02 0.08 0.06 14 1 0.22 -0.17 0.16 -0.21 0.18 -0.13 -0.05 -0.10 -0.18 15 1 0.04 0.06 -0.12 -0.04 -0.09 0.17 0.26 -0.29 0.17 16 1 0.02 0.13 -0.07 0.06 -0.22 0.20 -0.26 0.08 -0.23 17 15 0.01 0.06 -0.07 -0.09 0.02 0.01 -0.02 -0.07 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1364.5996 1364.5996 1364.5996 Red. masses -- 1.2025 1.2025 1.2025 Frc consts -- 1.3193 1.3193 1.3193 IR Inten -- 20.9565 20.9565 20.9565 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.04 0.01 0.01 0.01 -0.06 -0.05 -0.05 2 1 -0.25 -0.10 -0.11 -0.05 -0.04 -0.01 0.33 0.14 0.15 3 1 -0.10 -0.25 -0.12 -0.04 -0.05 -0.02 0.15 0.34 0.14 4 1 -0.10 -0.12 -0.25 -0.01 -0.03 -0.06 0.16 0.13 0.34 5 6 -0.02 -0.01 0.02 0.06 0.06 -0.06 -0.03 -0.03 0.03 6 1 0.03 0.09 -0.04 -0.15 -0.37 0.17 0.10 0.18 -0.06 7 1 0.05 0.03 -0.09 -0.15 -0.17 0.37 0.09 0.07 -0.19 8 1 0.09 0.02 -0.06 -0.37 -0.16 0.16 0.18 0.09 -0.08 9 6 -0.06 0.06 0.06 0.00 0.00 0.00 -0.02 0.02 0.02 10 1 0.40 -0.17 -0.17 0.00 -0.02 0.02 0.12 -0.06 -0.05 11 1 0.17 -0.40 -0.18 0.01 0.00 0.00 0.07 -0.12 -0.04 12 1 0.17 -0.18 -0.40 -0.01 -0.01 0.00 0.07 -0.04 -0.12 13 6 -0.01 0.01 -0.01 -0.05 0.05 -0.05 -0.05 0.04 -0.04 14 1 0.06 -0.05 0.01 0.32 -0.14 0.13 0.27 -0.12 0.13 15 1 0.04 -0.06 0.02 0.13 -0.31 0.15 0.13 -0.28 0.11 16 1 0.02 -0.03 0.07 0.13 -0.15 0.31 0.13 -0.11 0.28 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 -- 1386.5728 1456.7086 1456.7086 Red. masses -- 1.1857 1.0483 1.0483 Frc consts -- 1.3431 1.3107 1.3107 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.04 -0.03 0.02 0.01 0.00 -0.01 0.02 2 1 -0.24 -0.11 -0.11 -0.20 -0.10 -0.05 -0.03 0.17 -0.19 3 1 -0.11 -0.24 -0.11 0.30 0.11 -0.21 0.10 -0.08 -0.16 4 1 -0.11 -0.11 -0.24 0.31 -0.25 0.08 0.00 0.09 0.11 5 6 -0.04 -0.04 0.04 0.00 -0.02 -0.01 -0.03 0.01 -0.02 6 1 0.11 0.24 -0.11 0.00 -0.11 0.09 0.31 0.08 0.25 7 1 0.11 0.11 -0.24 -0.10 0.16 -0.08 0.30 -0.21 -0.11 8 1 0.24 0.11 -0.11 0.03 0.19 0.17 -0.20 -0.05 0.10 9 6 0.04 -0.04 -0.04 0.03 0.02 0.01 0.00 -0.01 0.02 10 1 -0.24 0.11 0.11 0.20 -0.10 -0.05 0.03 0.17 -0.19 11 1 -0.11 0.24 0.11 -0.30 0.11 -0.21 -0.10 -0.08 -0.16 12 1 -0.11 0.11 0.24 -0.31 -0.25 0.08 0.00 0.09 0.11 13 6 -0.04 0.04 -0.04 0.00 -0.02 -0.01 0.03 0.01 -0.02 14 1 0.24 -0.11 0.11 -0.03 0.19 0.17 0.20 -0.05 0.10 15 1 0.11 -0.24 0.11 0.00 -0.11 0.09 -0.31 0.08 0.25 16 1 0.11 -0.11 0.24 0.10 0.16 -0.08 -0.30 -0.21 -0.11 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 -- 1456.7086 1463.6676 1463.6676 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3107 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 0.00 0.02 -0.02 0.00 -0.02 0.02 -0.02 0.01 0.01 2 1 0.00 -0.26 0.26 0.00 0.25 -0.25 -0.17 -0.07 -0.07 3 1 -0.07 0.14 0.18 0.07 -0.14 -0.19 0.25 0.08 -0.19 4 1 0.07 -0.18 -0.14 -0.07 0.18 0.15 0.25 -0.19 0.08 5 6 0.00 0.02 0.02 0.00 0.02 0.02 0.02 -0.01 0.01 6 1 -0.07 0.14 -0.18 -0.07 0.14 -0.19 -0.25 -0.08 -0.19 7 1 0.07 -0.18 0.14 0.07 -0.18 0.15 -0.25 0.19 0.08 8 1 0.00 -0.26 -0.26 0.00 -0.25 -0.25 0.17 0.07 -0.07 9 6 0.00 -0.02 0.02 0.00 0.02 -0.02 -0.02 -0.01 -0.01 10 1 0.00 0.26 -0.26 0.00 -0.25 0.25 -0.17 0.07 0.07 11 1 -0.07 -0.14 -0.18 0.07 0.14 0.19 0.25 -0.08 0.19 12 1 0.07 0.18 0.14 -0.07 -0.18 -0.15 0.25 0.19 -0.08 13 6 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.02 0.01 -0.01 14 1 0.00 0.26 0.26 0.00 0.25 0.25 0.17 -0.07 0.07 15 1 -0.07 -0.14 0.18 -0.07 -0.14 0.19 -0.25 0.08 0.19 16 1 0.07 0.18 -0.14 0.07 0.18 -0.15 -0.25 -0.19 -0.08 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.8504 1481.8504 1481.8504 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3465 1.3465 1.3465 IR Inten -- 25.4898 25.4898 25.4898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.02 -0.01 -0.01 0.02 -0.01 -0.01 2 1 0.00 -0.31 0.31 0.12 0.05 0.04 0.18 0.07 0.07 3 1 -0.08 0.18 0.23 -0.20 -0.08 0.13 -0.24 -0.07 0.18 4 1 0.08 -0.23 -0.18 -0.20 0.14 -0.08 -0.24 0.18 -0.07 5 6 -0.02 0.00 -0.01 0.00 -0.02 -0.02 0.02 -0.01 0.01 6 1 0.19 0.07 0.13 0.06 -0.19 0.21 -0.25 -0.07 -0.20 7 1 0.18 -0.12 -0.08 -0.10 0.24 -0.18 -0.24 0.17 0.09 8 1 -0.11 -0.04 0.05 0.01 0.31 0.30 0.18 0.06 -0.09 9 6 0.00 0.02 -0.02 -0.02 0.00 0.00 0.02 0.01 0.01 10 1 0.00 -0.31 0.31 -0.10 0.04 0.03 0.19 -0.08 -0.08 11 1 0.08 0.18 0.23 0.17 -0.07 0.11 -0.26 0.08 -0.19 12 1 -0.08 -0.23 -0.18 0.17 0.12 -0.07 -0.26 -0.19 0.08 13 6 0.02 0.00 -0.01 0.00 -0.02 -0.02 0.02 0.01 -0.01 14 1 0.11 -0.04 0.05 0.01 0.30 0.31 0.18 -0.09 0.06 15 1 -0.19 0.07 0.13 -0.09 -0.18 0.24 -0.24 0.09 0.17 16 1 -0.18 -0.12 -0.08 0.07 0.22 -0.19 -0.25 -0.20 -0.07 17 15 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 34 35 36 T2 T2 T2 Frequencies -- 3063.9794 3063.9794 3063.9794 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7141 5.7141 5.7141 IR Inten -- 4.8597 4.8597 4.8597 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 0.16 -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 0.02 0.02 -0.02 5 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.02 -0.02 6 1 0.17 -0.17 -0.17 0.02 -0.02 -0.02 -0.23 0.24 0.23 7 1 0.17 0.17 0.17 0.01 0.01 0.01 -0.23 -0.23 -0.24 8 1 -0.18 0.17 -0.17 -0.02 0.02 -0.02 0.23 -0.23 0.23 9 6 -0.01 0.01 0.01 0.02 -0.02 -0.02 0.00 0.00 0.00 10 1 -0.18 -0.18 -0.18 0.23 0.23 0.23 0.01 0.01 0.01 11 1 0.17 0.17 -0.17 -0.23 -0.23 0.23 0.00 0.00 0.00 12 1 0.17 -0.17 0.17 -0.23 0.23 -0.23 -0.01 0.01 -0.01 13 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 14 1 -0.17 -0.16 0.16 0.01 0.01 0.00 -0.24 -0.23 0.23 15 1 0.16 0.16 0.16 -0.01 -0.01 -0.01 0.24 0.24 0.24 16 1 0.16 -0.16 -0.16 0.00 0.00 0.00 0.24 -0.24 -0.24 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 -- 3065.6997 3157.7455 3157.7455 Red. masses -- 1.0333 1.1059 1.1059 Frc consts -- 5.7220 6.4968 6.4968 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.03 -0.03 0.04 -0.02 -0.02 2 1 0.17 -0.17 -0.17 0.00 0.01 -0.01 -0.23 0.24 0.24 3 1 -0.17 0.17 -0.17 0.21 -0.20 0.20 -0.11 0.12 -0.12 4 1 -0.17 -0.17 0.17 -0.21 -0.20 0.20 -0.11 -0.12 0.12 5 6 -0.01 -0.01 0.01 0.00 -0.03 -0.03 -0.04 0.02 -0.02 6 1 0.17 -0.17 -0.17 -0.21 0.20 0.20 0.11 -0.12 -0.12 7 1 0.17 0.17 0.17 0.21 0.20 0.20 0.11 0.12 0.12 8 1 -0.17 0.17 -0.17 0.00 -0.01 -0.01 0.23 -0.24 0.24 9 6 0.01 -0.01 -0.01 0.00 -0.03 0.03 0.04 0.02 0.02 10 1 0.17 0.17 0.17 0.00 -0.01 0.01 -0.23 -0.24 -0.24 11 1 -0.17 -0.17 0.17 0.21 0.20 -0.20 -0.11 -0.12 0.12 12 1 -0.17 0.17 -0.17 -0.21 0.20 -0.20 -0.11 0.12 -0.12 13 6 -0.01 0.01 -0.01 0.00 0.03 0.03 -0.04 -0.02 0.02 14 1 -0.17 -0.17 0.17 0.00 0.01 0.01 0.23 0.24 -0.24 15 1 0.17 0.17 0.17 -0.21 -0.20 -0.20 0.11 0.12 0.12 16 1 0.17 -0.17 -0.17 0.21 -0.20 -0.20 0.11 -0.12 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3158.2785 3158.2785 3158.2785 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4870 6.4870 6.4870 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.02 0.01 0.02 -0.03 0.00 -0.03 0.03 2 1 -0.28 0.28 0.28 -0.06 0.07 0.06 0.00 -0.01 0.01 3 1 -0.17 0.17 -0.18 0.11 -0.11 0.10 -0.21 0.20 -0.20 4 1 -0.10 -0.11 0.11 -0.17 -0.17 0.17 0.21 0.20 -0.20 5 6 -0.01 0.03 0.02 0.05 -0.02 0.03 0.00 -0.03 -0.03 6 1 0.17 -0.17 -0.17 -0.10 0.11 0.11 -0.21 0.20 0.20 7 1 -0.11 -0.11 -0.11 -0.17 -0.18 -0.17 0.21 0.20 0.20 8 1 0.06 -0.06 0.07 -0.28 0.28 -0.28 0.00 -0.01 -0.01 9 6 -0.05 -0.03 -0.02 -0.01 0.02 -0.03 0.00 0.03 -0.03 10 1 0.28 0.28 0.28 0.06 0.07 0.06 0.00 0.01 -0.01 11 1 0.17 0.17 -0.18 -0.11 -0.11 0.11 -0.21 -0.20 0.20 12 1 0.10 -0.11 0.11 0.17 -0.17 0.17 0.21 -0.20 0.20 13 6 0.01 0.03 0.02 -0.05 -0.02 0.03 0.00 0.03 0.03 14 1 -0.06 -0.06 0.07 0.28 0.28 -0.28 0.00 0.01 0.01 15 1 -0.17 -0.17 -0.17 0.10 0.11 0.11 -0.21 -0.20 -0.20 16 1 0.11 -0.10 -0.11 0.17 -0.18 -0.17 0.21 -0.20 -0.20 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3159.9460 3159.9460 3159.9460 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.4990 6.4990 6.4990 IR Inten -- 3.7112 3.7112 3.7112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 -0.02 0.04 -0.02 -0.04 0.02 0.02 2 1 0.11 -0.12 -0.11 0.12 -0.12 -0.13 0.23 -0.23 -0.23 3 1 -0.13 0.12 -0.12 0.23 -0.23 0.23 0.12 -0.12 0.12 4 1 0.23 0.23 -0.23 -0.12 -0.11 0.12 0.12 0.13 -0.12 5 6 0.02 0.02 0.04 -0.02 0.04 0.02 -0.04 0.02 -0.02 6 1 0.12 -0.11 -0.11 0.23 -0.23 -0.23 0.12 -0.12 -0.13 7 1 -0.23 -0.23 -0.23 -0.13 -0.12 -0.12 0.11 0.12 0.12 8 1 -0.12 0.13 -0.12 0.12 -0.11 0.12 0.23 -0.23 0.23 9 6 0.02 -0.02 0.04 0.02 0.04 -0.02 -0.04 -0.02 -0.02 10 1 -0.12 -0.13 -0.12 -0.12 -0.12 -0.13 0.23 0.23 0.23 11 1 0.13 0.12 -0.12 -0.23 -0.23 0.23 0.12 0.12 -0.13 12 1 -0.24 0.24 -0.23 0.12 -0.11 0.12 0.11 -0.12 0.12 13 6 -0.02 0.02 0.04 0.02 0.04 0.02 -0.04 -0.02 0.02 14 1 0.12 0.12 -0.12 -0.12 -0.12 0.12 0.23 0.23 -0.23 15 1 -0.12 -0.12 -0.12 -0.24 -0.23 -0.23 0.11 0.12 0.12 16 1 0.23 -0.23 -0.23 0.13 -0.12 -0.12 0.12 -0.13 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.56193 545.56193 545.56193 X 0.98058 0.00000 -0.19612 Y 0.19612 0.00000 0.98058 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15876 0.15876 0.15876 Rotational constants (GHZ): 3.30804 3.30804 3.30804 Zero-point vibrational energy 402041.9 (Joules/Mol) 96.09031 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.87 304.40 304.40 304.40 326.38 (Kelvin) 326.38 388.50 388.50 388.50 883.19 1093.32 1093.32 1093.32 1195.25 1195.25 1195.25 1405.80 1405.80 1457.82 1457.82 1457.82 1963.35 1963.35 1963.35 1994.97 2095.88 2095.88 2095.88 2105.89 2105.89 2132.05 2132.05 2132.05 4408.38 4408.38 4408.38 4410.85 4543.29 4543.29 4544.05 4544.05 4544.05 4546.45 4546.45 4546.45 Zero-point correction= 0.153130 (Hartree/Particle) Thermal correction to Energy= 0.161488 Thermal correction to Enthalpy= 0.162432 Thermal correction to Gibbs Free Energy= 0.124232 Sum of electronic and zero-point Energies= -500.674042 Sum of electronic and thermal Energies= -500.665684 Sum of electronic and thermal Enthalpies= -500.664739 Sum of electronic and thermal Free Energies= -500.702940 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.335 30.074 80.399 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.558 24.113 19.311 Vibration 1 0.632 1.858 2.259 Vibration 2 0.643 1.823 2.030 Vibration 3 0.643 1.823 2.030 Vibration 4 0.643 1.823 2.030 Vibration 5 0.651 1.800 1.904 Vibration 6 0.651 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 0.426 Q Log10(Q) Ln(Q) Total Bot 0.720177D-57 -57.142561 -131.575608 Total V=0 0.195904D+14 13.292042 30.606058 Vib (Bot) 0.175391D-68 -68.755993 -158.316526 Vib (Bot) 1 0.107218D+01 0.030267 0.069692 Vib (Bot) 2 0.938198D+00 -0.027706 -0.063795 Vib (Bot) 3 0.938198D+00 -0.027706 -0.063795 Vib (Bot) 4 0.938198D+00 -0.027706 -0.063795 Vib (Bot) 5 0.869435D+00 -0.060763 -0.139912 Vib (Bot) 6 0.869435D+00 -0.060763 -0.139912 Vib (Bot) 7 0.715724D+00 -0.145254 -0.334461 Vib (Bot) 8 0.715724D+00 -0.145254 -0.334461 Vib (Bot) 9 0.715724D+00 -0.145254 -0.334461 Vib (Bot) 10 0.239781D+00 -0.620185 -1.428029 Vib (V=0) 0.477100D+02 1.678609 3.865141 Vib (V=0) 1 0.168303D+01 0.226092 0.520597 Vib (V=0) 2 0.156312D+01 0.193991 0.446681 Vib (V=0) 3 0.156312D+01 0.193991 0.446681 Vib (V=0) 4 0.156312D+01 0.193991 0.446681 Vib (V=0) 5 0.150295D+01 0.176946 0.407433 Vib (V=0) 6 0.150295D+01 0.176946 0.407433 Vib (V=0) 7 0.137308D+01 0.137694 0.317053 Vib (V=0) 8 0.137308D+01 0.137694 0.317053 Vib (V=0) 9 0.137308D+01 0.137694 0.317053 Vib (V=0) 10 0.105452D+01 0.023056 0.053088 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120207D+05 4.079931 9.394389 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172838 0.000172838 0.000172838 2 1 -0.000101950 -0.000079927 -0.000079927 3 1 -0.000079927 -0.000101950 -0.000079927 4 1 -0.000079927 -0.000079927 -0.000101950 5 6 -0.000172838 -0.000172838 0.000172838 6 1 0.000079927 0.000101950 -0.000079927 7 1 0.000079927 0.000079927 -0.000101950 8 1 0.000101950 0.000079927 -0.000079927 9 6 0.000172838 -0.000172838 -0.000172838 10 1 -0.000101950 0.000079927 0.000079927 11 1 -0.000079927 0.000101950 0.000079927 12 1 -0.000079927 0.000079927 0.000101950 13 6 -0.000172838 0.000172838 -0.000172838 14 1 0.000101950 -0.000079927 0.000079927 15 1 0.000079927 -0.000101950 0.000079927 16 1 0.000079927 -0.000079927 0.000101950 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172838 RMS 0.000111718 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 0.03902 Eigenvalues --- 0.03934 0.03934 0.03934 0.05293 0.05293 Eigenvalues --- 0.05293 0.06242 0.06242 0.09906 0.09906 Eigenvalues --- 0.09906 0.10188 0.10188 0.10188 0.11139 Eigenvalues --- 0.11139 0.16039 0.16039 0.16039 0.20332 Eigenvalues --- 0.35903 0.35903 0.35903 0.56694 0.65070 Eigenvalues --- 0.65070 0.65070 0.72778 0.72778 0.72778 Eigenvalues --- 0.83640 0.83640 0.83640 0.86561 0.86561 Angle between quadratic step and forces= 51.97 degrees. ClnCor: largest displacement from symmetrization is 1.37D-10 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.98202 0.00017 0.00000 -0.00013 -0.00013 1.98189 Y1 1.98202 0.00017 0.00000 -0.00013 -0.00013 1.98189 Z1 1.98202 0.00017 0.00000 -0.00013 -0.00013 1.98189 X2 0.80287 -0.00010 0.00000 -0.00193 -0.00193 0.80094 Y2 3.18171 -0.00008 0.00000 -0.00114 -0.00114 3.18056 Z2 3.18171 -0.00008 0.00000 -0.00114 -0.00114 3.18056 X3 3.18171 -0.00008 0.00000 -0.00114 -0.00114 3.18056 Y3 0.80287 -0.00010 0.00000 -0.00193 -0.00193 0.80094 Z3 3.18171 -0.00008 0.00000 -0.00114 -0.00114 3.18056 X4 3.18171 -0.00008 0.00000 -0.00114 -0.00114 3.18056 Y4 3.18171 -0.00008 0.00000 -0.00114 -0.00114 3.18056 Z4 0.80287 -0.00010 0.00000 -0.00193 -0.00193 0.80094 X5 -1.98202 -0.00017 0.00000 0.00013 0.00013 -1.98189 Y5 -1.98202 -0.00017 0.00000 0.00013 0.00013 -1.98189 Z5 1.98202 0.00017 0.00000 -0.00013 -0.00013 1.98189 X6 -3.18171 0.00008 0.00000 0.00114 0.00114 -3.18056 Y6 -0.80287 0.00010 0.00000 0.00193 0.00193 -0.80094 Z6 3.18171 -0.00008 0.00000 -0.00114 -0.00114 3.18056 X7 -3.18171 0.00008 0.00000 0.00114 0.00114 -3.18056 Y7 -3.18171 0.00008 0.00000 0.00114 0.00114 -3.18056 Z7 0.80287 -0.00010 0.00000 -0.00193 -0.00193 0.80094 X8 -0.80287 0.00010 0.00000 0.00193 0.00193 -0.80094 Y8 -3.18171 0.00008 0.00000 0.00114 0.00114 -3.18056 Z8 3.18171 -0.00008 0.00000 -0.00114 -0.00114 3.18056 X9 1.98202 0.00017 0.00000 -0.00013 -0.00013 1.98189 Y9 -1.98202 -0.00017 0.00000 0.00013 0.00013 -1.98189 Z9 -1.98202 -0.00017 0.00000 0.00013 0.00013 -1.98189 X10 0.80287 -0.00010 0.00000 -0.00193 -0.00193 0.80094 Y10 -3.18171 0.00008 0.00000 0.00114 0.00114 -3.18056 Z10 -3.18171 0.00008 0.00000 0.00114 0.00114 -3.18056 X11 3.18171 -0.00008 0.00000 -0.00114 -0.00114 3.18056 Y11 -0.80287 0.00010 0.00000 0.00193 0.00193 -0.80094 Z11 -3.18171 0.00008 0.00000 0.00114 0.00114 -3.18056 X12 3.18171 -0.00008 0.00000 -0.00114 -0.00114 3.18056 Y12 -3.18171 0.00008 0.00000 0.00114 0.00114 -3.18056 Z12 -0.80287 0.00010 0.00000 0.00193 0.00193 -0.80094 X13 -1.98202 -0.00017 0.00000 0.00013 0.00013 -1.98189 Y13 1.98202 0.00017 0.00000 -0.00013 -0.00013 1.98189 Z13 -1.98202 -0.00017 0.00000 0.00013 0.00013 -1.98189 X14 -0.80287 0.00010 0.00000 0.00193 0.00193 -0.80094 Y14 3.18171 -0.00008 0.00000 -0.00114 -0.00114 3.18056 Z14 -3.18171 0.00008 0.00000 0.00114 0.00114 -3.18056 X15 -3.18171 0.00008 0.00000 0.00114 0.00114 -3.18056 Y15 0.80287 -0.00010 0.00000 -0.00193 -0.00193 0.80094 Z15 -3.18171 0.00008 0.00000 0.00114 0.00114 -3.18056 X16 -3.18171 0.00008 0.00000 0.00114 0.00114 -3.18056 Y16 3.18171 -0.00008 0.00000 -0.00114 -0.00114 3.18056 Z16 -0.80287 0.00010 0.00000 0.00193 0.00193 -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 0.000173 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.001926 0.001800 NO RMS Displacement 0.001220 0.001200 NO Predicted change in Energy=-2.141986D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-015|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| XC2017|09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||P(CH3)4 FREQ||1,1|C,1.048838,1.048838,1.048838|H,0.424858,1. 683686,1.683686|H,1.683686,0.424858,1.683686|H,1.683686,1.683686,0.424 858|C,-1.048838,-1.048838,1.048838|H,-1.683686,-0.424858,1.683686|H,-1 .683686,-1.683686,0.424858|H,-0.424858,-1.683686,1.683686|C,1.048838,- 1.048838,-1.048838|H,0.424858,-1.683686,-1.683686|H,1.683686,-0.424858 ,-1.683686|H,1.683686,-1.683686,-0.424858|C,-1.048838,1.048838,-1.0488 38|H,-0.424858,1.683686,-1.683686|H,-1.683686,0.424858,-1.683686|H,-1. 683686,1.683686,-0.424858|P,0.,0.,0.||Version=EM64W-G09RevD.01|State=1 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 14:47:41 2019.