Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8264. 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 17-May-2019 ****************************************** %chk=H:\Inorganic Year 2 Gaussian\Final versions\ABR_PCH34_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]+ frequency and MOs ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. 0. 0. C 1.04871 1.04871 1.04871 H 1.68348 0.42461 1.68348 H 1.68348 1.68348 0.42461 H 0.42461 1.68348 1.68348 C -1.04871 -1.04871 1.04871 H -1.68348 -0.42461 1.68348 H -1.68348 -1.68348 0.42461 H -0.42461 -1.68348 1.68348 C -1.04871 1.04871 -1.04871 H -0.42461 1.68348 -1.68348 H -1.68348 0.42461 -1.68348 H -1.68348 1.68348 -0.42461 C 1.04871 -1.04871 -1.04871 H 1.68348 -1.68348 -0.42461 H 0.42461 -1.68348 -1.68348 H 1.68348 -0.42461 -1.68348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.048705 1.048705 1.048705 3 1 0 1.683480 0.424611 1.683480 4 1 0 1.683480 1.683480 0.424611 5 1 0 0.424611 1.683480 1.683480 6 6 0 -1.048705 -1.048705 1.048705 7 1 0 -1.683480 -0.424611 1.683480 8 1 0 -1.683480 -1.683480 0.424611 9 1 0 -0.424611 -1.683480 1.683480 10 6 0 -1.048705 1.048705 -1.048705 11 1 0 -0.424611 1.683480 -1.683480 12 1 0 -1.683480 0.424611 -1.683480 13 1 0 -1.683480 1.683480 -0.424611 14 6 0 1.048705 -1.048705 -1.048705 15 1 0 1.683480 -1.683480 -0.424611 16 1 0 0.424611 -1.683480 -1.683480 17 1 0 1.683480 -0.424611 -1.683480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816410 0.000000 3 H 2.418368 1.093331 0.000000 4 H 2.418368 1.093331 1.780310 0.000000 5 H 2.418368 1.093331 1.780310 1.780310 0.000000 6 C 1.816410 2.966186 3.168349 3.913970 3.168349 7 H 2.418368 3.168349 3.472405 4.167160 2.981291 8 H 2.418368 3.913970 4.167160 4.761600 4.167160 9 H 2.418368 3.168349 2.981291 4.167160 3.472405 10 C 1.816410 2.966186 3.913970 3.168349 3.168349 11 H 2.418368 3.168349 4.167160 2.981291 3.472405 12 H 2.418368 3.913970 4.761600 4.167160 4.167160 13 H 2.418368 3.168349 4.167160 3.472405 2.981291 14 C 1.816410 2.966186 3.168349 3.168349 3.913970 15 H 2.418368 3.168349 2.981291 3.472405 4.167160 16 H 2.418368 3.913970 4.167160 4.167160 4.761600 17 H 2.418368 3.168349 3.472405 2.981291 4.167160 6 7 8 9 10 6 C 0.000000 7 H 1.093331 0.000000 8 H 1.093331 1.780310 0.000000 9 H 1.093331 1.780310 1.780310 0.000000 10 C 2.966186 3.168349 3.168349 3.913970 0.000000 11 H 3.913970 4.167160 4.167160 4.761600 1.093331 12 H 3.168349 3.472405 2.981291 4.167160 1.093331 13 H 3.168349 2.981291 3.472405 4.167160 1.093331 14 C 2.966186 3.913970 3.168349 3.168349 2.966186 15 H 3.168349 4.167160 3.472405 2.981291 3.913970 16 H 3.168349 4.167160 2.981291 3.472405 3.168349 17 H 3.913970 4.761600 4.167160 4.167160 3.168349 11 12 13 14 15 11 H 0.000000 12 H 1.780310 0.000000 13 H 1.780310 1.780310 0.000000 14 C 3.168349 3.168349 3.913970 0.000000 15 H 4.167160 4.167160 4.761600 1.093331 0.000000 16 H 3.472405 2.981291 4.167160 1.093331 1.780310 17 H 2.981291 3.472405 4.167160 1.093331 1.780310 16 17 16 H 0.000000 17 H 1.780310 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.048705 1.048705 1.048705 3 1 0 1.683480 0.424611 1.683480 4 1 0 1.683480 1.683480 0.424611 5 1 0 0.424611 1.683480 1.683480 6 6 0 -1.048705 -1.048705 1.048705 7 1 0 -1.683480 -0.424611 1.683480 8 1 0 -1.683480 -1.683480 0.424611 9 1 0 -0.424611 -1.683480 1.683480 10 6 0 -1.048705 1.048705 -1.048705 11 1 0 -0.424611 1.683480 -1.683480 12 1 0 -1.683480 0.424611 -1.683480 13 1 0 -1.683480 1.683480 -0.424611 14 6 0 1.048705 -1.048705 -1.048705 15 1 0 1.683480 -1.683480 -0.424611 16 1 0 0.424611 -1.683480 -1.683480 17 1 0 1.683480 -0.424611 -1.683480 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088999 3.3088999 3.3088999 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 262.6750876937 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) = -500.827172127 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 0.10544599D+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= 3.20D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.63D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.74D-04 4.59D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.95D-06 4.90D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.03D-08 2.68D-05. 11 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.40D-11 1.94D-06. 4 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.55D-13 1.03D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34281 -10.37614 -10.37614 -10.37614 -10.37613 Alpha occ. eigenvalues -- -6.80823 -4.96977 -4.96977 -4.96977 -0.99275 Alpha occ. eigenvalues -- -0.89084 -0.89084 -0.89084 -0.73300 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60226 -0.60226 -0.57875 Alpha occ. eigenvalues -- -0.57875 -0.57875 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11009 -0.11009 -0.11009 -0.10155 -0.05099 Alpha virt. eigenvalues -- -0.04131 -0.04131 -0.03826 -0.03826 -0.03826 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00636 0.02556 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19723 0.19723 0.19723 0.24759 Alpha virt. eigenvalues -- 0.24759 0.29669 0.43577 0.43577 0.43577 Alpha virt. eigenvalues -- 0.46739 0.46739 0.46739 0.47400 0.56971 Alpha virt. eigenvalues -- 0.56971 0.57692 0.57692 0.57692 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68545 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71103 0.71619 0.71619 0.71619 0.74107 Alpha virt. eigenvalues -- 0.74107 0.81612 0.81612 0.81612 1.09572 Alpha virt. eigenvalues -- 1.09572 1.09572 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23832 1.30724 1.30724 1.50575 1.50575 Alpha virt. eigenvalues -- 1.50575 1.75108 1.85230 1.85230 1.85230 Alpha virt. eigenvalues -- 1.85328 1.87429 1.87429 1.88003 1.88003 Alpha virt. eigenvalues -- 1.88003 1.93267 1.93267 1.93267 1.96536 Alpha virt. eigenvalues -- 1.96536 1.96536 2.14679 2.14679 2.14679 Alpha virt. eigenvalues -- 2.19105 2.19105 2.19105 2.19404 2.19404 Alpha virt. eigenvalues -- 2.41961 2.47505 2.47505 2.47505 2.61128 Alpha virt. eigenvalues -- 2.61128 2.65359 2.65359 2.65359 2.67380 Alpha virt. eigenvalues -- 2.67380 2.67380 2.95816 3.00644 3.00644 Alpha virt. eigenvalues -- 3.00644 3.22452 3.22452 3.22452 3.24327 Alpha virt. eigenvalues -- 3.24327 3.25152 3.25152 3.25152 3.34987 Alpha virt. eigenvalues -- 4.26248 4.27343 4.27343 4.27343 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34281 -10.37614 -10.37614 -10.37614 -10.37613 1 1 P 1S 0.99624 0.00000 0.00000 0.00000 -0.00002 2 2S 0.01418 0.00000 0.00000 0.00000 -0.00033 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02733 0.00000 0.00000 0.00000 -0.00111 7 3PX 0.00000 0.00051 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00051 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00051 0.00000 10 4S 0.00415 0.00000 0.00000 0.00000 0.01585 11 4PX 0.00000 0.00264 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00264 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00264 0.00000 14 5XX 0.00946 0.00000 0.00000 0.00000 -0.00022 15 5YY 0.00946 0.00000 0.00000 0.00000 -0.00022 16 5ZZ 0.00946 0.00000 0.00000 0.00000 -0.00022 17 5XY 0.00000 0.00000 0.00000 0.00005 0.00000 18 5XZ 0.00000 0.00000 0.00005 0.00000 0.00000 19 5YZ 0.00000 0.00005 0.00000 0.00000 0.00000 20 2 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 21 2S 0.00007 0.02504 0.02504 0.02504 0.02531 22 2PX -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 23 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 24 2PZ -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 25 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 26 3PX 0.00004 0.00047 0.00027 0.00027 0.00135 27 3PY 0.00004 0.00027 0.00047 0.00027 0.00135 28 3PZ 0.00004 0.00027 0.00027 0.00047 0.00135 29 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 30 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 31 4ZZ -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 32 4XY -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 33 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 34 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 35 3 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 36 2S -0.00033 0.00082 0.00157 0.00082 0.00047 37 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 38 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 39 3PZ 0.00003 0.00009 0.00001 0.00006 0.00008 40 4 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 41 2S -0.00033 0.00082 0.00082 0.00157 0.00047 42 3PX 0.00003 0.00006 0.00009 0.00001 0.00008 43 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 44 3PZ -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 45 5 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 46 2S -0.00033 0.00157 0.00082 0.00082 0.00047 47 3PX -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 48 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 49 3PZ 0.00003 0.00001 0.00009 0.00006 0.00008 50 6 C 1S 0.00000 -0.49646 -0.49646 0.49646 0.49650 51 2S 0.00007 -0.02504 -0.02504 0.02504 0.02531 52 2PX 0.00005 -0.00016 -0.00011 0.00011 0.00011 53 2PY 0.00005 -0.00011 -0.00016 0.00011 0.00011 54 2PZ -0.00005 0.00011 0.00011 -0.00016 -0.00011 55 3S 0.00069 0.00776 0.00776 -0.00776 -0.00964 56 3PX -0.00004 0.00047 0.00027 -0.00027 -0.00135 57 3PY -0.00004 0.00027 0.00047 -0.00027 -0.00135 58 3PZ 0.00004 -0.00027 -0.00027 0.00047 0.00135 59 4XX -0.00004 0.00447 0.00453 -0.00453 -0.00452 60 4YY -0.00004 0.00453 0.00447 -0.00453 -0.00452 61 4ZZ -0.00004 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0.09547 132 3PX 0.00000 0.00026 133 3PY 0.00000 0.00000 0.00028 134 3PZ 0.00000 0.00000 0.00000 0.00028 135 17 H 1S -0.00390 0.00005 0.00004 0.00000 0.20910 136 2S -0.00885 0.00013 0.00008 0.00000 0.08934 137 3PX 0.00008 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00013 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 2S 0.09547 137 3PX 0.00000 0.00028 138 3PY 0.00000 0.00000 0.00026 139 3PZ 0.00000 0.00000 0.00000 0.00028 Gross orbital populations: 1 1 1 P 1S 1.99855 2 2S 1.98950 3 2PX 1.98891 4 2PY 1.98891 5 2PZ 1.98891 6 3S 1.21038 7 3PX 0.79628 8 3PY 0.79628 9 3PZ 0.79628 10 4S 0.14999 11 4PX 0.13226 12 4PY 0.13226 13 4PZ 0.13226 14 5XX 0.00067 15 5YY 0.00067 16 5ZZ 0.00067 17 5XY 0.05763 18 5XZ 0.05763 19 5YZ 0.05763 20 2 C 1S 1.99197 21 2S 0.68071 22 2PX 0.71153 23 2PY 0.71153 24 2PZ 0.71153 25 3S 0.69081 26 3PX 0.34138 27 3PY 0.34138 28 3PZ 0.34138 29 4XX -0.01113 30 4YY -0.01113 31 4ZZ -0.01113 32 4XY 0.00731 33 4XZ 0.00731 34 4YZ 0.00731 35 3 H 1S 0.51536 36 2S 0.27859 37 3PX 0.00442 38 3PY 0.00399 39 3PZ 0.00442 40 4 H 1S 0.51536 41 2S 0.27859 42 3PX 0.00442 43 3PY 0.00442 44 3PZ 0.00399 45 5 H 1S 0.51536 46 2S 0.27859 47 3PX 0.00399 48 3PY 0.00442 49 3PZ 0.00442 50 6 C 1S 1.99197 51 2S 0.68071 52 2PX 0.71153 53 2PY 0.71153 54 2PZ 0.71153 55 3S 0.69081 56 3PX 0.34138 57 3PY 0.34138 58 3PZ 0.34138 59 4XX -0.01113 60 4YY -0.01113 61 4ZZ -0.01113 62 4XY 0.00731 63 4XZ 0.00731 64 4YZ 0.00731 65 7 H 1S 0.51536 66 2S 0.27859 67 3PX 0.00442 68 3PY 0.00399 69 3PZ 0.00442 70 8 H 1S 0.51536 71 2S 0.27859 72 3PX 0.00442 73 3PY 0.00442 74 3PZ 0.00399 75 9 H 1S 0.51536 76 2S 0.27859 77 3PX 0.00399 78 3PY 0.00442 79 3PZ 0.00442 80 10 C 1S 1.99197 81 2S 0.68071 82 2PX 0.71153 83 2PY 0.71153 84 2PZ 0.71153 85 3S 0.69081 86 3PX 0.34138 87 3PY 0.34138 88 3PZ 0.34138 89 4XX -0.01113 90 4YY -0.01113 91 4ZZ -0.01113 92 4XY 0.00731 93 4XZ 0.00731 94 4YZ 0.00731 95 11 H 1S 0.51536 96 2S 0.27859 97 3PX 0.00399 98 3PY 0.00442 99 3PZ 0.00442 100 12 H 1S 0.51536 101 2S 0.27859 102 3PX 0.00442 103 3PY 0.00399 104 3PZ 0.00442 105 13 H 1S 0.51536 106 2S 0.27859 107 3PX 0.00442 108 3PY 0.00442 109 3PZ 0.00399 110 14 C 1S 1.99197 111 2S 0.68071 112 2PX 0.71153 113 2PY 0.71153 114 2PZ 0.71153 115 3S 0.69081 116 3PX 0.34138 117 3PY 0.34138 118 3PZ 0.34138 119 4XX -0.01113 120 4YY -0.01113 121 4ZZ -0.01113 122 4XY 0.00731 123 4XZ 0.00731 124 4YZ 0.00731 125 15 H 1S 0.51536 126 2S 0.27859 127 3PX 0.00442 128 3PY 0.00442 129 3PZ 0.00399 130 16 H 1S 0.51536 131 2S 0.27859 132 3PX 0.00399 133 3PY 0.00442 134 3PZ 0.00442 135 17 H 1S 0.51536 136 2S 0.27859 137 3PX 0.00442 138 3PY 0.00399 139 3PZ 0.00442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.152131 0.345248 -0.021456 -0.021456 -0.021456 0.345248 2 C 0.345248 5.135556 0.377505 0.377505 0.377505 -0.032262 3 H -0.021456 0.377505 0.484077 -0.016360 -0.016360 -0.001796 4 H -0.021456 0.377505 -0.016360 0.484077 -0.016360 0.001668 5 H -0.021456 0.377505 -0.016360 -0.016360 0.484077 -0.001796 6 C 0.345248 -0.032262 -0.001796 0.001668 -0.001796 5.135556 7 H -0.021456 -0.001796 -0.000137 0.000006 0.000786 0.377505 8 H -0.021456 0.001668 0.000006 -0.000029 0.000006 0.377505 9 H -0.021456 -0.001796 0.000786 0.000006 -0.000137 0.377505 10 C 0.345248 -0.032262 0.001668 -0.001796 -0.001796 -0.032262 11 H -0.021456 -0.001796 0.000006 0.000786 -0.000137 0.001668 12 H -0.021456 0.001668 -0.000029 0.000006 0.000006 -0.001796 13 H -0.021456 -0.001796 0.000006 -0.000137 0.000786 -0.001796 14 C 0.345248 -0.032262 -0.001796 -0.001796 0.001668 -0.032262 15 H -0.021456 -0.001796 0.000786 -0.000137 0.000006 -0.001796 16 H -0.021456 0.001668 0.000006 0.000006 -0.000029 -0.001796 17 H -0.021456 -0.001796 -0.000137 0.000786 0.000006 0.001668 7 8 9 10 11 12 1 P -0.021456 -0.021456 -0.021456 0.345248 -0.021456 -0.021456 2 C -0.001796 0.001668 -0.001796 -0.032262 -0.001796 0.001668 3 H -0.000137 0.000006 0.000786 0.001668 0.000006 -0.000029 4 H 0.000006 -0.000029 0.000006 -0.001796 0.000786 0.000006 5 H 0.000786 0.000006 -0.000137 -0.001796 -0.000137 0.000006 6 C 0.377505 0.377505 0.377505 -0.032262 0.001668 -0.001796 7 H 0.484077 -0.016360 -0.016360 -0.001796 0.000006 -0.000137 8 H -0.016360 0.484077 -0.016360 -0.001796 0.000006 0.000786 9 H -0.016360 -0.016360 0.484077 0.001668 -0.000029 0.000006 10 C -0.001796 -0.001796 0.001668 5.135556 0.377505 0.377505 11 H 0.000006 0.000006 -0.000029 0.377505 0.484077 -0.016360 12 H -0.000137 0.000786 0.000006 0.377505 -0.016360 0.484077 13 H 0.000786 -0.000137 0.000006 0.377505 -0.016360 -0.016360 14 C 0.001668 -0.001796 -0.001796 -0.032262 -0.001796 -0.001796 15 H 0.000006 -0.000137 0.000786 0.001668 0.000006 0.000006 16 H 0.000006 0.000786 -0.000137 -0.001796 -0.000137 0.000786 17 H -0.000029 0.000006 0.000006 -0.001796 0.000786 -0.000137 13 14 15 16 17 1 P -0.021456 0.345248 -0.021456 -0.021456 -0.021456 2 C -0.001796 -0.032262 -0.001796 0.001668 -0.001796 3 H 0.000006 -0.001796 0.000786 0.000006 -0.000137 4 H -0.000137 -0.001796 -0.000137 0.000006 0.000786 5 H 0.000786 0.001668 0.000006 -0.000029 0.000006 6 C -0.001796 -0.032262 -0.001796 -0.001796 0.001668 7 H 0.000786 0.001668 0.000006 0.000006 -0.000029 8 H -0.000137 -0.001796 -0.000137 0.000786 0.000006 9 H 0.000006 -0.001796 0.000786 -0.000137 0.000006 10 C 0.377505 -0.032262 0.001668 -0.001796 -0.001796 11 H -0.016360 -0.001796 0.000006 -0.000137 0.000786 12 H -0.016360 -0.001796 0.000006 0.000786 -0.000137 13 H 0.484077 0.001668 -0.000029 0.000006 0.000006 14 C 0.001668 5.135556 0.377505 0.377505 0.377505 15 H -0.000029 0.377505 0.484077 -0.016360 -0.016360 16 H 0.000006 0.377505 -0.016360 0.484077 -0.016360 17 H 0.000006 0.377505 -0.016360 -0.016360 0.484077 Mulliken charges: 1 1 P 0.724347 2 C -0.510766 3 H 0.193226 4 H 0.193226 5 H 0.193226 6 C -0.510766 7 H 0.193226 8 H 0.193226 9 H 0.193226 10 C -0.510766 11 H 0.193226 12 H 0.193226 13 H 0.193226 14 C -0.510766 15 H 0.193226 16 H 0.193226 17 H 0.193226 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.724347 2 C 0.068913 6 C 0.068913 10 C 0.068913 14 C 0.068913 APT charges: 1 1 P 1.254889 2 C -0.269833 3 H 0.068704 4 H 0.068704 5 H 0.068704 6 C -0.269833 7 H 0.068704 8 H 0.068704 9 H 0.068704 10 C -0.269833 11 H 0.068704 12 H 0.068704 13 H 0.068704 14 C -0.269833 15 H 0.068704 16 H 0.068704 17 H 0.068704 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.254889 2 C -0.063722 6 C -0.063722 10 C -0.063722 14 C -0.063722 Electronic spatial extent (au): = 603.1270 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= -31.2631 YY= -31.2631 ZZ= -31.2631 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= 1.9856 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8582 YYYY= -246.8582 ZZZZ= -246.8582 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3980 XXZZ= -74.3980 YYZZ= -74.3980 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626750876937D+02 E-N=-1.693567064408D+03 KE= 4.978533575585D+02 Symmetry A KE= 2.853336211268D+02 Symmetry B1 KE= 7.083991214388D+01 Symmetry B2 KE= 7.083991214388D+01 Symmetry B3 KE= 7.083991214388D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342813 106.043707 2 (T2)--O -10.376138 15.881645 3 (T2)--O -10.376138 15.881645 4 (T2)--O -10.376138 15.881645 5 (A1)--O -10.376133 15.882453 6 (A1)--O -6.808232 15.682449 7 (T2)--O -4.969775 14.704867 8 (T2)--O -4.969775 14.704867 9 (T2)--O -4.969775 14.704867 10 (A1)--O -0.992751 1.499359 11 (T2)--O -0.890845 1.374158 12 (T2)--O -0.890845 1.374158 13 (T2)--O -0.890845 1.374158 14 (A1)--O -0.733003 1.627587 15 (T2)--O -0.633751 1.029746 16 (T2)--O -0.633751 1.029746 17 (T2)--O -0.633751 1.029746 18 (E)--O -0.602255 0.965628 19 (E)--O -0.602255 0.965628 20 (T1)--O -0.578752 1.048125 21 (T1)--O -0.578752 1.048125 22 (T1)--O -0.578752 1.048125 23 (T2)--O -0.539282 1.381415 24 (T2)--O -0.539282 1.381415 25 (T2)--O -0.539282 1.381415 26 (T2)--V -0.110093 1.504148 27 (T2)--V -0.110093 1.504148 28 (T2)--V -0.110093 1.504148 29 (A1)--V -0.101553 0.893157 30 (A1)--V -0.050992 2.726386 31 (E)--V -0.041309 0.829330 32 (E)--V -0.041309 0.829330 33 (T2)--V -0.038260 0.862929 34 (T2)--V -0.038260 0.862929 35 (T2)--V -0.038260 0.862929 36 (T2)--V 0.006360 1.143453 37 (T2)--V 0.006360 1.143453 38 (T2)--V 0.006360 1.143453 39 (T1)--V 0.025558 1.012249 40 (T1)--V 0.025558 1.012249 41 (T1)--V 0.025558 1.012249 42 (T2)--V 0.197229 1.952314 43 (T2)--V 0.197229 1.952314 44 (T2)--V 0.197229 1.952314 45 (E)--V 0.247594 1.735156 46 (E)--V 0.247594 1.735156 47 (A1)--V 0.296686 1.650362 48 (T2)--V 0.435772 1.925237 49 (T2)--V 0.435772 1.925237 50 (T2)--V 0.435772 1.925237 51 (T2)--V 0.467385 1.878408 52 (T2)--V 0.467385 1.878408 53 (T2)--V 0.467385 1.878408 54 (A1)--V 0.473997 1.859670 55 (E)--V 0.569712 1.890937 56 (E)--V 0.569712 1.890937 57 (T1)--V 0.576920 1.779475 58 (T1)--V 0.576920 1.779475 59 (T1)--V 0.576920 1.779475 60 (T2)--V 0.685450 2.264900 61 (T2)--V 0.685450 2.264900 62 (T2)--V 0.685450 2.264900 63 (T1)--V 0.697354 2.477483 64 (T1)--V 0.697354 2.477483 65 (T1)--V 0.697354 2.477483 66 (A1)--V 0.711029 2.552027 67 (T2)--V 0.716189 2.657816 68 (T2)--V 0.716189 2.657816 69 (T2)--V 0.716189 2.657816 70 (E)--V 0.741067 2.422132 71 (E)--V 0.741067 2.422132 72 (T2)--V 0.816118 2.752658 73 (T2)--V 0.816118 2.752658 74 (T2)--V 0.816118 2.752658 75 (T2)--V 1.095718 2.254660 76 (T2)--V 1.095718 2.254660 77 (T2)--V 1.095718 2.254660 78 (T1)--V 1.228258 2.454544 79 (T1)--V 1.228258 2.454544 80 (T1)--V 1.228258 2.454544 81 (A1)--V 1.238318 2.314823 82 (E)--V 1.307243 2.554017 83 (E)--V 1.307243 2.554017 84 (T2)--V 1.505750 2.729332 85 (T2)--V 1.505750 2.729332 86 (T2)--V 1.505750 2.729332 87 (A1)--V 1.751081 3.728089 88 (T1)--V 1.852304 2.841529 89 (T1)--V 1.852304 2.841529 90 (T1)--V 1.852304 2.841529 91 (A2)--V 1.853284 2.835593 92 (E)--V 1.874287 3.113374 93 (E)--V 1.874287 3.113374 94 (T2)--V 1.880027 3.197117 95 (T2)--V 1.880027 3.197117 96 (T2)--V 1.880027 3.197117 97 (T1)--V 1.932669 3.277182 98 (T1)--V 1.932669 3.277182 99 (T1)--V 1.932669 3.277182 100 (T2)--V 1.965357 3.591640 101 (T2)--V 1.965357 3.591640 102 (T2)--V 1.965357 3.591640 103 (T1)--V 2.146789 3.208548 104 (T1)--V 2.146789 3.208548 105 (T1)--V 2.146789 3.208548 106 (T2)--V 2.191046 3.327879 107 (T2)--V 2.191046 3.327879 108 (T2)--V 2.191046 3.327879 109 (E)--V 2.194043 3.379141 110 (E)--V 2.194043 3.379141 111 (A1)--V 2.419607 3.507100 112 (T2)--V 2.475046 3.540399 113 (T2)--V 2.475046 3.540399 114 (T2)--V 2.475046 3.540399 115 (E)--V 2.611285 3.783863 116 (E)--V 2.611285 3.783863 117 (T1)--V 2.653593 3.780517 118 (T1)--V 2.653593 3.780517 119 (T1)--V 2.653593 3.780517 120 (T2)--V 2.673802 3.825296 121 (T2)--V 2.673802 3.825296 122 (T2)--V 2.673802 3.825296 123 (A1)--V 2.958161 5.190921 124 (T2)--V 3.006437 4.925621 125 (T2)--V 3.006437 4.925621 126 (T2)--V 3.006437 4.925621 127 (T2)--V 3.224525 5.073073 128 (T2)--V 3.224525 5.073073 129 (T2)--V 3.224525 5.073073 130 (E)--V 3.243266 5.075949 131 (E)--V 3.243266 5.075949 132 (T1)--V 3.251519 5.055064 133 (T1)--V 3.251519 5.055064 134 (T1)--V 3.251519 5.055064 135 (A1)--V 3.349866 10.516713 136 (A1)--V 4.262479 9.986761 137 (T2)--V 4.273427 10.005107 138 (T2)--V 4.273427 10.005107 139 (T2)--V 4.273427 10.005107 Total kinetic energy from orbitals= 4.978533575585D+02 Exact polarizability: 60.529 0.000 60.529 0.000 0.000 60.529 Approx polarizability: 83.304 0.000 83.304 0.000 0.000 83.304 ******************************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]+ frequency and MOs Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.49162 2 P 1 S Cor( 2S) 1.99865 -7.46647 3 P 1 S Val( 3S) 1.03688 -0.56886 4 P 1 S Ryd( 4S) 0.00204 0.50108 5 P 1 S Ryd( 5S) 0.00000 3.25269 6 P 1 px Cor( 2p) 1.99983 -4.96015 7 P 1 px Val( 3p) 0.75052 -0.24748 8 P 1 px Ryd( 4p) 0.00056 0.22888 9 P 1 py Cor( 2p) 1.99983 -4.96015 10 P 1 py Val( 3p) 0.75052 -0.24748 11 P 1 py Ryd( 4p) 0.00056 0.22888 12 P 1 pz Cor( 2p) 1.99983 -4.96015 13 P 1 pz Val( 3p) 0.75052 -0.24748 14 P 1 pz Ryd( 4p) 0.00056 0.22888 15 P 1 dxy Ryd( 3d) 0.01133 0.87834 16 P 1 dxz Ryd( 3d) 0.01133 0.87834 17 P 1 dyz Ryd( 3d) 0.01133 0.87834 18 P 1 dx2y2 Ryd( 3d) 0.00449 0.65133 19 P 1 dz2 Ryd( 3d) 0.00449 0.65133 20 C 2 S Cor( 1S) 1.99942 -10.25529 21 C 2 S Val( 2S) 1.20600 -0.52902 22 C 2 S Ryd( 3S) 0.00142 1.00831 23 C 2 S Ryd( 4S) 0.00001 4.10822 24 C 2 px Val( 2p) 1.28199 -0.31707 25 C 2 px Ryd( 3p) 0.00146 0.48999 26 C 2 py Val( 2p) 1.28199 -0.31707 27 C 2 py Ryd( 3p) 0.00146 0.48999 28 C 2 pz Val( 2p) 1.28199 -0.31707 29 C 2 pz Ryd( 3p) 0.00146 0.48999 30 C 2 dxy Ryd( 3d) 0.00094 2.23933 31 C 2 dxz Ryd( 3d) 0.00094 2.23933 32 C 2 dyz Ryd( 3d) 0.00094 2.23933 33 C 2 dx2y2 Ryd( 3d) 0.00010 1.75460 34 C 2 dz2 Ryd( 3d) 0.00010 1.75460 35 H 3 S Val( 1S) 0.70112 -0.07626 36 H 3 S Ryd( 2S) 0.00056 0.49630 37 H 3 px Ryd( 2p) 0.00017 2.37132 38 H 3 py Ryd( 2p) 0.00014 2.35308 39 H 3 pz Ryd( 2p) 0.00017 2.37132 40 H 4 S Val( 1S) 0.70112 -0.07626 41 H 4 S Ryd( 2S) 0.00056 0.49630 42 H 4 px Ryd( 2p) 0.00017 2.37132 43 H 4 py Ryd( 2p) 0.00017 2.37132 44 H 4 pz Ryd( 2p) 0.00014 2.35308 45 H 5 S Val( 1S) 0.70112 -0.07626 46 H 5 S Ryd( 2S) 0.00056 0.49630 47 H 5 px Ryd( 2p) 0.00014 2.35308 48 H 5 py Ryd( 2p) 0.00017 2.37132 49 H 5 pz Ryd( 2p) 0.00017 2.37132 50 C 6 S Cor( 1S) 1.99942 -10.25529 51 C 6 S Val( 2S) 1.20600 -0.52902 52 C 6 S Ryd( 3S) 0.00142 1.00831 53 C 6 S Ryd( 4S) 0.00001 4.10822 54 C 6 px Val( 2p) 1.28199 -0.31707 55 C 6 px Ryd( 3p) 0.00146 0.48999 56 C 6 py Val( 2p) 1.28199 -0.31707 57 C 6 py Ryd( 3p) 0.00146 0.48999 58 C 6 pz Val( 2p) 1.28199 -0.31707 59 C 6 pz Ryd( 3p) 0.00146 0.48999 60 C 6 dxy Ryd( 3d) 0.00094 2.23933 61 C 6 dxz Ryd( 3d) 0.00094 2.23933 62 C 6 dyz Ryd( 3d) 0.00094 2.23933 63 C 6 dx2y2 Ryd( 3d) 0.00010 1.75460 64 C 6 dz2 Ryd( 3d) 0.00010 1.75460 65 H 7 S Val( 1S) 0.70112 -0.07626 66 H 7 S Ryd( 2S) 0.00056 0.49630 67 H 7 px Ryd( 2p) 0.00017 2.37132 68 H 7 py Ryd( 2p) 0.00014 2.35308 69 H 7 pz Ryd( 2p) 0.00017 2.37132 70 H 8 S Val( 1S) 0.70112 -0.07626 71 H 8 S Ryd( 2S) 0.00056 0.49630 72 H 8 px Ryd( 2p) 0.00017 2.37132 73 H 8 py Ryd( 2p) 0.00017 2.37132 74 H 8 pz Ryd( 2p) 0.00014 2.35308 75 H 9 S Val( 1S) 0.70112 -0.07626 76 H 9 S Ryd( 2S) 0.00056 0.49630 77 H 9 px Ryd( 2p) 0.00014 2.35308 78 H 9 py Ryd( 2p) 0.00017 2.37132 79 H 9 pz Ryd( 2p) 0.00017 2.37132 80 C 10 S Cor( 1S) 1.99942 -10.25529 81 C 10 S Val( 2S) 1.20600 -0.52902 82 C 10 S Ryd( 3S) 0.00142 1.00831 83 C 10 S Ryd( 4S) 0.00001 4.10822 84 C 10 px Val( 2p) 1.28199 -0.31707 85 C 10 px Ryd( 3p) 0.00146 0.48999 86 C 10 py Val( 2p) 1.28199 -0.31707 87 C 10 py Ryd( 3p) 0.00146 0.48999 88 C 10 pz Val( 2p) 1.28199 -0.31707 89 C 10 pz Ryd( 3p) 0.00146 0.48999 90 C 10 dxy Ryd( 3d) 0.00094 2.23933 91 C 10 dxz Ryd( 3d) 0.00094 2.23933 92 C 10 dyz Ryd( 3d) 0.00094 2.23933 93 C 10 dx2y2 Ryd( 3d) 0.00010 1.75460 94 C 10 dz2 Ryd( 3d) 0.00010 1.75460 95 H 11 S Val( 1S) 0.70112 -0.07626 96 H 11 S Ryd( 2S) 0.00056 0.49630 97 H 11 px Ryd( 2p) 0.00014 2.35308 98 H 11 py Ryd( 2p) 0.00017 2.37132 99 H 11 pz Ryd( 2p) 0.00017 2.37132 100 H 12 S Val( 1S) 0.70112 -0.07626 101 H 12 S Ryd( 2S) 0.00056 0.49630 102 H 12 px Ryd( 2p) 0.00017 2.37132 103 H 12 py Ryd( 2p) 0.00014 2.35308 104 H 12 pz Ryd( 2p) 0.00017 2.37132 105 H 13 S Val( 1S) 0.70112 -0.07626 106 H 13 S Ryd( 2S) 0.00056 0.49630 107 H 13 px Ryd( 2p) 0.00017 2.37132 108 H 13 py Ryd( 2p) 0.00017 2.37132 109 H 13 pz Ryd( 2p) 0.00014 2.35308 110 C 14 S Cor( 1S) 1.99942 -10.25529 111 C 14 S Val( 2S) 1.20600 -0.52902 112 C 14 S Ryd( 3S) 0.00142 1.00831 113 C 14 S Ryd( 4S) 0.00001 4.10822 114 C 14 px Val( 2p) 1.28199 -0.31707 115 C 14 px Ryd( 3p) 0.00146 0.48999 116 C 14 py Val( 2p) 1.28199 -0.31707 117 C 14 py Ryd( 3p) 0.00146 0.48999 118 C 14 pz Val( 2p) 1.28199 -0.31707 119 C 14 pz Ryd( 3p) 0.00146 0.48999 120 C 14 dxy Ryd( 3d) 0.00094 2.23933 121 C 14 dxz Ryd( 3d) 0.00094 2.23933 122 C 14 dyz Ryd( 3d) 0.00094 2.23933 123 C 14 dx2y2 Ryd( 3d) 0.00010 1.75460 124 C 14 dz2 Ryd( 3d) 0.00010 1.75460 125 H 15 S Val( 1S) 0.70112 -0.07626 126 H 15 S Ryd( 2S) 0.00056 0.49630 127 H 15 px Ryd( 2p) 0.00017 2.37132 128 H 15 py Ryd( 2p) 0.00017 2.37132 129 H 15 pz Ryd( 2p) 0.00014 2.35308 130 H 16 S Val( 1S) 0.70112 -0.07626 131 H 16 S Ryd( 2S) 0.00056 0.49630 132 H 16 px Ryd( 2p) 0.00014 2.35308 133 H 16 py Ryd( 2p) 0.00017 2.37132 134 H 16 pz Ryd( 2p) 0.00017 2.37132 135 H 17 S Val( 1S) 0.70112 -0.07626 136 H 17 S Ryd( 2S) 0.00056 0.49630 137 H 17 px Ryd( 2p) 0.00017 2.37132 138 H 17 py Ryd( 2p) 0.00014 2.35308 139 H 17 pz Ryd( 2p) 0.00017 2.37132 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.66675 9.99814 3.28844 0.04667 13.33325 C 2 -1.06020 1.99942 5.05196 0.00882 7.06020 H 3 0.29784 0.00000 0.70112 0.00104 0.70216 H 4 0.29784 0.00000 0.70112 0.00104 0.70216 H 5 0.29784 0.00000 0.70112 0.00104 0.70216 C 6 -1.06020 1.99942 5.05196 0.00882 7.06020 H 7 0.29784 0.00000 0.70112 0.00104 0.70216 H 8 0.29784 0.00000 0.70112 0.00104 0.70216 H 9 0.29784 0.00000 0.70112 0.00104 0.70216 C 10 -1.06020 1.99942 5.05196 0.00882 7.06020 H 11 0.29784 0.00000 0.70112 0.00104 0.70216 H 12 0.29784 0.00000 0.70112 0.00104 0.70216 H 13 0.29784 0.00000 0.70112 0.00104 0.70216 C 14 -1.06020 1.99942 5.05196 0.00882 7.06020 H 15 0.29784 0.00000 0.70112 0.00104 0.70216 H 16 0.29784 0.00000 0.70112 0.00104 0.70216 H 17 0.29784 0.00000 0.70112 0.00104 0.70216 ======================================================================= * Total * 1.00000 17.99581 31.90970 0.09449 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90970 ( 99.7178% of 32) Natural Minimal Basis 49.90551 ( 99.8110% of 50) Natural Rydberg Basis 0.09449 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.04)3p( 2.25)3d( 0.04) C 2 [core]2S( 1.21)2p( 3.85) H 3 1S( 0.70) H 4 1S( 0.70) H 5 1S( 0.70) C 6 [core]2S( 1.21)2p( 3.85) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) C 10 [core]2S( 1.21)2p( 3.85) H 11 1S( 0.70) H 12 1S( 0.70) H 13 1S( 0.70) C 14 [core]2S( 1.21)2p( 3.85) H 15 1S( 0.70) H 16 1S( 0.70) H 17 1S( 0.70) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72319 0.27681 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72739 ( 99.148% of 32) ================== ============================ Total Lewis 49.72319 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22650 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27681 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98031) BD ( 1) P 1 - C 2 ( 40.43%) 0.6359* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 2 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 2. (1.98031) BD ( 1) P 1 - C 6 ( 40.43%) 0.6359* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 6 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 3. (1.98031) BD ( 1) P 1 - C 10 ( 40.43%) 0.6359* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 10 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 4. (1.98031) BD ( 1) P 1 - C 14 ( 40.43%) 0.6359* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 14 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 5. (1.98385) BD ( 1) C 2 - H 3 ( 64.79%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 6. (1.98385) BD ( 1) C 2 - H 4 ( 64.79%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 7. (1.98385) BD ( 1) C 2 - H 5 ( 64.79%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0029 ( 35.21%) 0.5934* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 8. (1.98385) BD ( 1) C 6 - H 7 ( 64.79%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 9. (1.98385) BD ( 1) C 6 - H 8 ( 64.79%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 10. (1.98385) BD ( 1) C 6 - H 9 ( 64.79%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0029 ( 35.21%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 11. (1.98385) BD ( 1) C 10 - H 11 ( 64.79%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0029 ( 35.21%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 12. (1.98385) BD ( 1) C 10 - H 12 ( 64.79%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 13. (1.98385) BD ( 1) C 10 - H 13 ( 64.79%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 14. (1.98385) BD ( 1) C 14 - H 15 ( 64.79%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 15. (1.98385) BD ( 1) C 14 - H 16 ( 64.79%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0029 ( 35.21%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 16. (1.98385) BD ( 1) C 14 - H 17 ( 64.79%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 17. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99865) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99983) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99983) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99983) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99942) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99942) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99942) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00546) RY*( 1) P 1 s( 0.00%)p 1.00( 2.60%)d37.43( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1216 0.9869 0.0000 0.0000 0.0000 0.0000 27. (0.00546) RY*( 2) P 1 s( 0.00%)p 1.00( 2.60%)d37.43( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1216 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 28. (0.00546) RY*( 3) P 1 s( 0.00%)p 1.00( 2.60%)d37.43( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 29. (0.00449) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 30. (0.00449) RY*( 5) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 31. (0.00204) RY*( 6) P 1 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (0.00048) RY*( 7) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.1211 0.0000 0.0000 0.0000 0.0000 33. (0.00048) RY*( 8) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 34. (0.00048) RY*( 9) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 0.0000 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00114) RY*( 1) C 2 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0962 0.0962 0.0962 0.0000 0.0000 37. (0.00094) RY*( 2) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1434 0.0021 38. (0.00094) RY*( 3) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 -0.1047 0.0021 -0.1434 39. (0.00016) RY*( 4) C 2 s( 23.39%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0477 0.0164 -0.4342 0.0164 -0.4342 0.0164 -0.4342 0.2580 0.2580 0.2580 0.0000 0.0000 40. (0.00001) RY*( 5) C 2 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 41. (0.00001) RY*( 6) C 2 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 42. (0.00001) RY*( 7) C 2 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 43. (0.00001) RY*( 8) C 2 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 44. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 45. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 1.93%)d50.86( 98.07%) 46. (0.00059) RY*( 1) H 3 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 -0.1670 -0.0989 47. (0.00007) RY*( 2) H 3 s( 4.57%)p20.89( 95.43%) 48. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 50. (0.00059) RY*( 1) H 4 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 -0.0989 -0.1670 51. (0.00007) RY*( 2) H 4 s( 4.57%)p20.89( 95.43%) 52. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 54. (0.00059) RY*( 1) H 5 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1670 -0.0989 -0.0989 55. (0.00007) RY*( 2) H 5 s( 4.57%)p20.89( 95.43%) 56. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 58. (0.00114) RY*( 1) C 6 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0962 -0.0962 -0.0962 0.0000 0.0000 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1434 -0.0021 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 0.1047 0.0021 -0.1434 61. (0.00016) RY*( 4) C 6 s( 23.39%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0477 -0.0164 0.4342 -0.0164 0.4342 0.0164 -0.4342 0.2580 -0.2580 -0.2580 0.0000 0.0000 62. (0.00001) RY*( 5) C 6 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 63. (0.00001) RY*( 6) C 6 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 64. (0.00001) RY*( 7) C 6 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 65. (0.00001) RY*( 8) C 6 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 66. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 67. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 1.93%)d50.86( 98.07%) 68. (0.00059) RY*( 1) H 7 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 0.1670 -0.0989 69. (0.00007) RY*( 2) H 7 s( 4.57%)p20.89( 95.43%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00059) RY*( 1) H 8 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 0.0989 -0.1670 73. (0.00007) RY*( 2) H 8 s( 4.57%)p20.89( 95.43%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00059) RY*( 1) H 9 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1670 0.0989 -0.0989 77. (0.00007) RY*( 2) H 9 s( 4.57%)p20.89( 95.43%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00114) RY*( 1) C 10 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0962 0.0962 -0.0962 0.0000 0.0000 81. (0.00094) RY*( 2) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1434 0.0021 82. (0.00094) RY*( 3) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 -0.1047 -0.0021 0.1434 83. (0.00016) RY*( 4) C 10 s( 23.39%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0477 -0.0164 0.4342 0.0164 -0.4342 -0.0164 0.4342 -0.2580 0.2580 -0.2580 0.0000 0.0000 84. (0.00001) RY*( 5) C 10 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 85. (0.00001) RY*( 6) C 10 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 86. (0.00001) RY*( 7) C 10 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 87. (0.00001) RY*( 8) C 10 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 88. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 89. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 1.93%)d50.86( 98.07%) 90. (0.00059) RY*( 1) H 11 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1670 -0.0989 0.0989 91. (0.00007) RY*( 2) H 11 s( 4.57%)p20.89( 95.43%) 92. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 94. (0.00059) RY*( 1) H 12 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 -0.1670 0.0989 95. (0.00007) RY*( 2) H 12 s( 4.57%)p20.89( 95.43%) 96. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 98. (0.00059) RY*( 1) H 13 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 -0.0989 0.1670 99. (0.00007) RY*( 2) H 13 s( 4.57%)p20.89( 95.43%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 102. (0.00114) RY*( 1) C 14 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0962 -0.0962 0.0962 0.0000 0.0000 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1434 -0.0021 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 0.1047 -0.0021 0.1434 105. (0.00016) RY*( 4) C 14 s( 23.39%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0477 0.0164 -0.4342 -0.0164 0.4342 -0.0164 0.4342 -0.2580 -0.2580 0.2580 0.0000 0.0000 106. (0.00001) RY*( 5) C 14 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 107. (0.00001) RY*( 6) C 14 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 108. (0.00001) RY*( 7) C 14 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 109. (0.00001) RY*( 8) C 14 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 110. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 111. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 1.93%)d50.86( 98.07%) 112. (0.00059) RY*( 1) H 15 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 0.0989 0.1670 113. (0.00007) RY*( 2) H 15 s( 4.57%)p20.89( 95.43%) 114. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 116. (0.00059) RY*( 1) H 16 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1670 0.0989 0.0989 117. (0.00007) RY*( 2) H 16 s( 4.57%)p20.89( 95.43%) 118. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00059) RY*( 1) H 17 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 0.1670 0.0989 121. (0.00007) RY*( 2) H 17 s( 4.57%)p20.89( 95.43%) 122. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 123. (0.00000) RY*( 4) H 17 s( 0.23%)p99.99( 99.77%) 124. (0.04345) BD*( 1) P 1 - C 2 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 ( 40.43%) -0.6359* C 2 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 125. (0.04345) BD*( 1) P 1 - C 6 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 ( 40.43%) -0.6359* C 6 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 126. (0.04345) BD*( 1) P 1 - C 10 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 ( 40.43%) -0.6359* C 10 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 127. (0.04345) BD*( 1) P 1 - C 14 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 ( 40.43%) -0.6359* C 14 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 128. (0.00439) BD*( 1) C 2 - H 3 ( 35.21%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 129. (0.00439) BD*( 1) C 2 - H 4 ( 35.21%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 130. (0.00439) BD*( 1) C 2 - H 5 ( 35.21%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0029 ( 64.79%) -0.8049* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 131. (0.00439) BD*( 1) C 6 - H 7 ( 35.21%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 132. (0.00439) BD*( 1) C 6 - H 8 ( 35.21%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 133. (0.00439) BD*( 1) C 6 - H 9 ( 35.21%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0029 ( 64.79%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 134. (0.00439) BD*( 1) C 10 - H 11 ( 35.21%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0029 ( 64.79%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 135. (0.00439) BD*( 1) C 10 - H 12 ( 35.21%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 136. (0.00439) BD*( 1) C 10 - H 13 ( 35.21%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 137. (0.00439) BD*( 1) C 14 - H 15 ( 35.21%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 138. (0.00439) BD*( 1) C 14 - H 16 ( 35.21%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0029 ( 64.79%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 139. (0.00439) BD*( 1) C 14 - H 17 ( 35.21%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. BD ( 1) C 2 - H 3 54.5 315.5 54.0 316.6 1.0 -- -- -- 6. BD ( 1) C 2 - H 4 124.8 45.0 123.8 45.0 1.0 -- -- -- 7. BD ( 1) C 2 - H 5 54.5 134.5 54.0 133.4 1.0 -- -- -- 8. BD ( 1) C 6 - H 7 54.5 135.5 54.0 136.6 1.0 -- -- -- 9. BD ( 1) C 6 - H 8 124.8 225.0 123.8 225.0 1.0 -- -- -- 10. BD ( 1) C 6 - H 9 54.5 314.5 54.0 313.4 1.0 -- -- -- 11. BD ( 1) C 10 - H 11 125.5 45.5 126.0 46.6 1.0 -- -- -- 12. BD ( 1) C 10 - H 12 125.5 224.5 126.0 223.4 1.0 -- -- -- 13. BD ( 1) C 10 - H 13 55.2 135.0 56.2 135.0 1.0 -- -- -- 14. BD ( 1) C 14 - H 15 55.2 315.0 56.2 315.0 1.0 -- -- -- 15. BD ( 1) C 14 - H 16 125.5 225.5 126.0 226.6 1.0 -- -- -- 16. BD ( 1) C 14 - H 17 125.5 44.5 126.0 43.4 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - C 2 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /132. BD*( 1) C 6 - H 8 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /135. BD*( 1) C 10 - H 12 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /138. BD*( 1) C 14 - H 16 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /129. BD*( 1) C 2 - H 4 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /134. BD*( 1) C 10 - H 11 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /139. BD*( 1) C 14 - H 17 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /128. BD*( 1) C 2 - H 3 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /133. BD*( 1) C 6 - H 9 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /137. BD*( 1) C 14 - H 15 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /130. BD*( 1) C 2 - H 5 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /131. BD*( 1) C 6 - H 7 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /136. BD*( 1) C 10 - H 13 1.20 1.06 0.032 5. BD ( 1) C 2 - H 3 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 6. BD ( 1) C 2 - H 4 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 7. BD ( 1) C 2 - H 5 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 8. BD ( 1) C 6 - H 7 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 9. BD ( 1) C 6 - H 8 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 10. BD ( 1) C 6 - H 9 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 11. BD ( 1) C 10 - H 11 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 12. BD ( 1) C 10 - H 12 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 13. BD ( 1) C 10 - H 13 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 14. BD ( 1) C 14 - H 15 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 15. BD ( 1) C 14 - H 16 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 16. BD ( 1) C 14 - H 17 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 18. CR ( 2) P 1 /124. BD*( 1) P 1 - C 2 0.70 7.50 0.066 18. CR ( 2) P 1 /125. BD*( 1) P 1 - C 6 0.70 7.50 0.066 18. CR ( 2) P 1 /126. BD*( 1) P 1 - C 10 0.70 7.50 0.066 18. CR ( 2) P 1 /127. BD*( 1) P 1 - C 14 0.70 7.50 0.066 22. CR ( 1) C 2 / 46. RY*( 1) H 3 0.56 10.82 0.069 22. CR ( 1) C 2 / 50. RY*( 1) H 4 0.56 10.82 0.069 22. CR ( 1) C 2 / 54. RY*( 1) H 5 0.56 10.82 0.069 23. CR ( 1) C 6 / 68. RY*( 1) H 7 0.56 10.82 0.069 23. CR ( 1) C 6 / 72. RY*( 1) H 8 0.56 10.82 0.069 23. CR ( 1) C 6 / 76. RY*( 1) H 9 0.56 10.82 0.069 24. CR ( 1) C 10 / 90. RY*( 1) H 11 0.56 10.82 0.069 24. CR ( 1) C 10 / 94. RY*( 1) H 12 0.56 10.82 0.069 24. CR ( 1) C 10 / 98. RY*( 1) H 13 0.56 10.82 0.069 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.56 10.82 0.069 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.56 10.82 0.069 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.56 10.82 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) P 1 - C 2 1.98031 -0.78615 125(g),126(g),127(g),132(v) 135(v),138(v) 2. BD ( 1) P 1 - C 6 1.98031 -0.78615 124(g),126(g),127(g),129(v) 134(v),139(v) 3. BD ( 1) P 1 - C 10 1.98031 -0.78615 124(g),125(g),127(g),128(v) 133(v),137(v) 4. BD ( 1) P 1 - C 14 1.98031 -0.78615 124(g),125(g),126(g),130(v) 131(v),136(v) 5. BD ( 1) C 2 - H 3 1.98385 -0.69146 126(v) 6. BD ( 1) C 2 - H 4 1.98385 -0.69146 125(v) 7. BD ( 1) C 2 - H 5 1.98385 -0.69146 127(v) 8. BD ( 1) C 6 - H 7 1.98385 -0.69146 127(v) 9. BD ( 1) C 6 - H 8 1.98385 -0.69146 124(v) 10. BD ( 1) C 6 - H 9 1.98385 -0.69146 126(v) 11. BD ( 1) C 10 - H 11 1.98385 -0.69146 125(v) 12. BD ( 1) C 10 - H 12 1.98385 -0.69146 124(v) 13. BD ( 1) C 10 - H 13 1.98385 -0.69146 127(v) 14. BD ( 1) C 14 - H 15 1.98385 -0.69146 126(v) 15. BD ( 1) C 14 - H 16 1.98385 -0.69146 124(v) 16. BD ( 1) C 14 - H 17 1.98385 -0.69146 125(v) 17. CR ( 1) P 1 2.00000 -76.49161 18. CR ( 2) P 1 1.99865 -7.46622 124(g),125(g),126(g),127(g) 19. CR ( 3) P 1 1.99983 -4.96015 20. CR ( 4) P 1 1.99983 -4.96015 21. CR ( 5) P 1 1.99983 -4.96015 22. CR ( 1) C 2 1.99942 -10.25528 46(v),50(v),54(v) 23. CR ( 1) C 6 1.99942 -10.25528 68(v),72(v),76(v) 24. CR ( 1) C 10 1.99942 -10.25528 90(v),94(v),98(v) 25. CR ( 1) C 14 1.99942 -10.25528 112(v),116(v),120(v) 26. RY*( 1) P 1 0.00546 0.85503 27. RY*( 2) P 1 0.00546 0.85503 28. RY*( 3) P 1 0.00546 0.85503 29. RY*( 4) P 1 0.00449 0.65133 30. RY*( 5) P 1 0.00449 0.65133 31. RY*( 6) P 1 0.00204 0.50081 32. RY*( 7) P 1 0.00048 0.22986 33. RY*( 8) P 1 0.00048 0.22986 34. RY*( 9) P 1 0.00048 0.22986 35. RY*( 10) P 1 0.00000 3.25269 36. RY*( 1) C 2 0.00114 0.96572 37. RY*( 2) C 2 0.00094 0.65366 38. RY*( 3) C 2 0.00094 0.65366 39. RY*( 4) C 2 0.00016 0.83827 40. RY*( 5) C 2 0.00001 4.05538 41. RY*( 6) C 2 0.00001 2.03302 42. RY*( 7) C 2 0.00001 2.04849 43. RY*( 8) C 2 0.00001 2.05967 44. RY*( 9) C 2 0.00001 1.74778 45. RY*( 10) C 2 0.00001 1.74775 46. RY*( 1) H 3 0.00059 0.56854 47. RY*( 2) H 3 0.00007 2.06279 48. RY*( 3) H 3 0.00005 2.14037 49. RY*( 4) H 3 0.00000 2.81558 50. RY*( 1) H 4 0.00059 0.56854 51. RY*( 2) H 4 0.00007 2.06279 52. RY*( 3) H 4 0.00005 2.14037 53. RY*( 4) H 4 0.00000 2.81558 54. RY*( 1) H 5 0.00059 0.56854 55. RY*( 2) H 5 0.00007 2.06279 56. RY*( 3) H 5 0.00005 2.14037 57. RY*( 4) H 5 0.00000 2.81558 58. RY*( 1) C 6 0.00114 0.96572 59. RY*( 2) C 6 0.00094 0.65366 60. RY*( 3) C 6 0.00094 0.65366 61. RY*( 4) C 6 0.00016 0.83827 62. RY*( 5) C 6 0.00001 4.05538 63. RY*( 6) C 6 0.00001 2.03302 64. RY*( 7) C 6 0.00001 2.04849 65. RY*( 8) C 6 0.00001 2.05967 66. RY*( 9) C 6 0.00001 1.74778 67. RY*( 10) C 6 0.00001 1.74775 68. RY*( 1) H 7 0.00059 0.56854 69. RY*( 2) H 7 0.00007 2.06279 70. RY*( 3) H 7 0.00005 2.14037 71. RY*( 4) H 7 0.00000 2.81558 72. RY*( 1) H 8 0.00059 0.56854 73. RY*( 2) H 8 0.00007 2.06279 74. RY*( 3) H 8 0.00005 2.14037 75. RY*( 4) H 8 0.00000 2.81558 76. RY*( 1) H 9 0.00059 0.56854 77. RY*( 2) H 9 0.00007 2.06279 78. RY*( 3) H 9 0.00005 2.14037 79. RY*( 4) H 9 0.00000 2.81558 80. RY*( 1) C 10 0.00114 0.96572 81. RY*( 2) C 10 0.00094 0.65366 82. RY*( 3) C 10 0.00094 0.65366 83. RY*( 4) C 10 0.00016 0.83827 84. RY*( 5) C 10 0.00001 4.05538 85. RY*( 6) C 10 0.00001 2.03302 86. RY*( 7) C 10 0.00001 2.04849 87. RY*( 8) C 10 0.00001 2.05967 88. RY*( 9) C 10 0.00001 1.74778 89. RY*( 10) C 10 0.00001 1.74775 90. RY*( 1) H 11 0.00059 0.56854 91. RY*( 2) H 11 0.00007 2.06279 92. RY*( 3) H 11 0.00005 2.14037 93. RY*( 4) H 11 0.00000 2.81558 94. RY*( 1) H 12 0.00059 0.56854 95. RY*( 2) H 12 0.00007 2.06279 96. RY*( 3) H 12 0.00005 2.14037 97. RY*( 4) H 12 0.00000 2.81558 98. RY*( 1) H 13 0.00059 0.56854 99. RY*( 2) H 13 0.00007 2.06279 100. RY*( 3) H 13 0.00005 2.14037 101. RY*( 4) H 13 0.00000 2.81558 102. RY*( 1) C 14 0.00114 0.96572 103. RY*( 2) C 14 0.00094 0.65366 104. RY*( 3) C 14 0.00094 0.65366 105. RY*( 4) C 14 0.00016 0.83827 106. RY*( 5) C 14 0.00001 4.05538 107. RY*( 6) C 14 0.00001 2.03302 108. RY*( 7) C 14 0.00001 2.04849 109. RY*( 8) C 14 0.00001 2.05967 110. RY*( 9) C 14 0.00001 1.74778 111. RY*( 10) C 14 0.00001 1.74775 112. RY*( 1) H 15 0.00059 0.56854 113. RY*( 2) H 15 0.00007 2.06279 114. RY*( 3) H 15 0.00005 2.14037 115. RY*( 4) H 15 0.00000 2.81558 116. RY*( 1) H 16 0.00059 0.56854 117. RY*( 2) H 16 0.00007 2.06279 118. RY*( 3) H 16 0.00005 2.14037 119. RY*( 4) H 16 0.00000 2.81558 120. RY*( 1) H 17 0.00059 0.56854 121. RY*( 2) H 17 0.00007 2.06279 122. RY*( 3) H 17 0.00005 2.14037 123. RY*( 4) H 17 0.00000 2.81558 124. BD*( 1) P 1 - C 2 0.04345 0.03225 125. BD*( 1) P 1 - C 6 0.04345 0.03225 126. BD*( 1) P 1 - C 10 0.04345 0.03225 127. BD*( 1) P 1 - C 14 0.04345 0.03225 128. BD*( 1) C 2 - H 3 0.00439 0.27756 129. BD*( 1) C 2 - H 4 0.00439 0.27756 130. BD*( 1) C 2 - H 5 0.00439 0.27756 131. BD*( 1) C 6 - H 7 0.00439 0.27756 132. BD*( 1) C 6 - H 8 0.00439 0.27756 133. BD*( 1) C 6 - H 9 0.00439 0.27756 134. BD*( 1) C 10 - H 11 0.00439 0.27756 135. BD*( 1) C 10 - H 12 0.00439 0.27756 136. BD*( 1) C 10 - H 13 0.00439 0.27756 137. BD*( 1) C 14 - H 15 0.00439 0.27756 138. BD*( 1) C 14 - H 16 0.00439 0.27756 139. BD*( 1) C 14 - H 17 0.00439 0.27756 ------------------------------- Total Lewis 49.72319 ( 99.4464%) Valence non-Lewis 0.22650 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 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 --- -0.0027 -0.0025 -0.0015 50.8172 50.8172 50.8172 Low frequencies --- 186.8946 211.7454 211.7454 Diagonal vibrational polarizability: 3.5435729 3.5435730 3.5435729 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 -- 186.8946 211.6828 211.6828 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0207 0.0271 0.0271 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 3 1 -0.20 0.00 0.20 0.21 0.03 -0.21 0.22 -0.03 -0.22 4 1 0.20 -0.20 0.00 -0.21 0.21 -0.03 -0.19 0.19 0.00 5 1 0.00 0.20 -0.20 0.00 -0.18 0.18 0.03 -0.22 0.22 6 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 7 1 0.20 0.00 0.20 0.22 0.03 0.22 -0.20 0.03 -0.20 8 1 -0.20 0.20 0.00 -0.22 0.22 0.03 0.18 -0.18 0.00 9 1 0.00 -0.20 -0.20 0.00 -0.19 -0.19 -0.03 0.20 0.20 10 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 11 1 0.00 0.20 0.20 0.00 0.18 0.18 0.03 0.21 0.21 12 1 0.20 0.00 -0.20 0.20 -0.03 -0.20 0.21 0.03 -0.21 13 1 -0.20 -0.20 0.00 -0.20 -0.20 -0.03 -0.19 -0.19 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 15 1 0.20 0.20 0.00 -0.21 -0.21 0.03 0.18 0.18 0.00 16 1 0.00 -0.20 0.20 0.00 0.19 -0.19 -0.03 -0.21 0.21 17 1 -0.20 0.00 -0.20 0.21 -0.03 0.21 -0.21 -0.03 -0.21 4 5 6 T1 E E Frequencies -- 211.6828 226.8251 226.8251 Red. masses -- 1.0255 2.3530 2.3530 Frc consts -- 0.0271 0.0713 0.0713 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 -0.05 0.14 -0.09 0.13 -0.03 -0.11 3 1 -0.18 0.00 0.18 0.03 0.29 -0.03 0.17 -0.05 -0.17 4 1 0.21 -0.20 -0.03 -0.13 0.13 -0.19 0.11 -0.11 -0.22 5 1 0.03 0.20 -0.21 -0.10 0.16 -0.16 0.28 0.06 -0.06 6 6 0.01 0.00 0.01 0.05 -0.14 -0.09 -0.13 0.03 -0.11 7 1 -0.19 0.00 -0.18 -0.03 -0.29 -0.03 -0.17 0.05 -0.17 8 1 0.21 -0.21 0.03 0.13 -0.13 -0.19 -0.11 0.11 -0.22 9 1 0.03 0.21 0.21 0.10 -0.16 -0.16 -0.28 -0.06 -0.06 10 6 -0.01 0.00 0.01 0.05 0.14 0.09 -0.13 -0.03 0.11 11 1 -0.03 0.22 0.22 0.10 0.16 0.16 -0.28 0.06 0.06 12 1 0.19 0.00 -0.19 -0.03 0.29 0.03 -0.17 -0.05 0.17 13 1 -0.22 -0.22 0.03 0.13 0.13 0.19 -0.11 -0.11 0.22 14 6 -0.01 0.00 -0.01 -0.05 -0.14 0.09 0.13 0.03 0.11 15 1 -0.21 -0.21 -0.03 -0.13 -0.13 0.19 0.11 0.11 0.22 16 1 -0.03 0.21 -0.21 -0.10 -0.16 0.16 0.28 -0.06 0.06 17 1 0.18 0.00 0.18 0.03 -0.29 0.03 0.17 0.05 0.17 7 8 9 T2 T2 T2 Frequencies -- 269.9786 269.9786 269.9786 Red. masses -- 2.4730 2.4730 2.4730 Frc consts -- 0.1062 0.1062 0.1062 IR Inten -- 1.8019 1.8019 1.8019 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.13 0.00 0.13 0.00 0.01 -0.01 0.00 0.13 2 6 0.10 -0.05 0.10 -0.04 0.11 0.09 0.10 0.09 -0.06 3 1 0.00 -0.25 0.00 -0.04 0.21 0.19 0.20 0.17 -0.08 4 1 0.20 -0.06 0.19 -0.06 0.20 0.17 0.01 -0.02 -0.27 5 1 0.20 -0.06 0.20 -0.23 0.02 0.00 0.22 0.20 -0.06 6 6 0.10 -0.05 -0.10 -0.06 0.09 -0.10 -0.09 -0.11 -0.04 7 1 0.00 -0.25 0.00 -0.08 0.17 -0.20 -0.19 -0.21 -0.04 8 1 0.20 -0.06 -0.20 -0.06 0.20 -0.22 0.00 -0.02 -0.23 9 1 0.19 -0.06 -0.20 -0.27 -0.02 -0.01 -0.17 -0.20 -0.06 10 6 -0.10 -0.05 -0.10 -0.04 -0.11 0.09 0.10 -0.09 -0.06 11 1 -0.19 -0.06 -0.20 -0.23 -0.02 0.00 0.22 -0.20 -0.06 12 1 0.00 -0.25 0.00 -0.04 -0.21 0.19 0.20 -0.17 -0.08 13 1 -0.20 -0.06 -0.20 -0.06 -0.20 0.17 0.01 0.02 -0.27 14 6 -0.10 -0.05 0.10 -0.06 -0.09 -0.10 -0.09 0.11 -0.04 15 1 -0.20 -0.06 0.19 -0.06 -0.20 -0.22 0.00 0.02 -0.23 16 1 -0.20 -0.06 0.20 -0.27 0.02 -0.01 -0.16 0.20 -0.06 17 1 0.00 -0.25 0.00 -0.08 -0.17 -0.20 -0.19 0.22 -0.04 10 11 12 A1 T2 T2 Frequencies -- 614.2233 760.2750 760.2750 Red. masses -- 3.8952 3.6115 3.6115 Frc consts -- 0.8658 1.2299 1.2299 IR Inten -- 0.0000 4.3867 4.3867 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.01 0.01 0.18 -0.01 0.18 -0.01 2 6 -0.15 -0.15 -0.15 -0.14 -0.14 -0.09 -0.11 -0.06 -0.12 3 1 -0.14 -0.14 -0.14 -0.03 -0.04 -0.12 -0.22 -0.28 -0.22 4 1 -0.14 -0.14 -0.14 -0.23 -0.24 -0.28 0.02 -0.08 0.00 5 1 -0.14 -0.14 -0.14 -0.04 -0.03 -0.11 -0.01 -0.09 0.01 6 6 0.15 0.15 -0.15 0.11 0.11 -0.06 -0.13 -0.08 0.13 7 1 0.14 0.14 -0.14 -0.02 0.00 -0.08 -0.23 -0.28 0.24 8 1 0.14 0.14 -0.14 0.22 0.22 -0.28 -0.02 -0.12 0.04 9 1 0.14 0.14 -0.14 0.00 -0.02 -0.08 -0.01 -0.09 0.00 10 6 0.15 -0.15 0.15 -0.12 0.13 -0.07 0.14 -0.09 0.14 11 1 0.14 -0.14 0.14 -0.04 0.01 -0.11 0.03 -0.10 0.02 12 1 0.14 -0.14 0.14 0.01 0.00 -0.08 0.23 -0.28 0.24 13 1 0.14 -0.14 0.14 -0.23 0.22 -0.28 0.02 -0.12 0.04 14 6 -0.15 0.15 0.15 0.13 -0.12 -0.08 0.12 -0.07 -0.12 15 1 -0.14 0.14 0.14 0.22 -0.24 -0.28 -0.01 -0.08 0.00 16 1 -0.14 0.14 0.14 0.00 0.01 -0.08 0.03 -0.10 0.00 17 1 -0.14 0.14 0.14 0.01 -0.04 -0.12 0.23 -0.28 -0.22 13 14 15 T2 T1 T1 Frequencies -- 760.2750 830.6946 830.6946 Red. masses -- 3.6115 1.1719 1.1719 Frc consts -- 1.2299 0.4764 0.4764 IR Inten -- 4.3867 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.18 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 -0.12 -0.12 0.04 -0.04 0.00 0.00 -0.04 0.04 3 1 -0.10 -0.03 0.00 0.11 0.24 0.21 0.21 0.24 0.10 4 1 -0.08 0.01 0.00 -0.11 0.11 0.00 -0.21 -0.11 -0.25 5 1 -0.28 -0.23 -0.22 -0.24 -0.11 -0.21 0.01 0.11 -0.11 6 6 -0.09 -0.14 0.13 -0.04 0.04 0.00 0.00 -0.04 -0.04 7 1 -0.10 -0.03 0.02 -0.11 -0.24 0.21 0.21 0.24 -0.10 8 1 -0.11 -0.02 0.04 0.11 -0.11 0.00 -0.21 -0.11 0.25 9 1 -0.28 -0.23 0.24 0.24 0.11 -0.21 0.01 0.11 0.10 10 6 -0.06 0.11 -0.12 0.04 0.04 0.00 0.00 0.04 0.04 11 1 -0.28 0.23 -0.22 -0.24 0.11 -0.21 -0.01 -0.10 -0.11 12 1 -0.09 0.01 0.01 0.11 -0.24 0.21 0.20 -0.24 0.11 13 1 -0.08 -0.02 0.00 -0.11 -0.11 0.00 -0.20 0.10 -0.23 14 6 -0.08 0.13 0.13 -0.04 -0.04 0.00 0.00 0.04 -0.04 15 1 -0.11 0.02 0.04 0.11 0.11 0.00 -0.20 0.10 0.23 16 1 -0.28 0.23 0.24 0.24 -0.11 -0.21 -0.01 -0.10 0.11 17 1 -0.09 0.01 0.00 -0.11 0.24 0.21 0.20 -0.24 -0.11 16 17 18 T1 E E Frequencies -- 830.6946 977.1276 977.1276 Red. masses -- 1.1719 1.2965 1.2965 Frc consts -- 0.4764 0.7293 0.7293 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.00 -0.04 -0.06 0.02 0.05 0.02 -0.06 0.05 3 1 -0.10 0.01 0.11 0.05 -0.06 -0.14 0.21 0.26 0.16 4 1 0.10 0.20 0.23 -0.07 -0.21 -0.19 -0.20 -0.06 -0.18 5 1 -0.24 -0.20 -0.11 0.25 0.21 0.15 -0.07 0.04 -0.15 6 6 0.04 0.00 0.04 0.06 -0.02 0.05 -0.02 0.06 0.05 7 1 -0.10 0.01 -0.11 -0.05 0.06 -0.14 -0.21 -0.26 0.16 8 1 0.10 0.20 -0.23 0.07 0.21 -0.19 0.20 0.06 -0.18 9 1 -0.24 -0.20 0.11 -0.25 -0.21 0.15 0.07 -0.04 -0.15 10 6 -0.04 0.00 0.04 0.06 0.02 -0.05 -0.02 -0.06 -0.05 11 1 0.24 -0.21 0.10 -0.25 0.21 -0.15 0.07 0.04 0.15 12 1 0.11 -0.01 -0.10 -0.05 -0.06 0.14 -0.21 0.26 -0.16 13 1 -0.11 0.21 -0.25 0.07 -0.21 0.19 0.20 -0.06 0.18 14 6 -0.04 0.00 -0.04 -0.06 -0.02 -0.05 0.02 0.06 -0.05 15 1 -0.11 0.21 0.25 -0.07 0.21 0.19 -0.20 0.06 0.18 16 1 0.24 -0.21 -0.10 0.25 -0.21 -0.15 -0.07 -0.04 0.15 17 1 0.11 -0.01 0.10 0.05 0.06 0.14 0.21 -0.26 -0.16 19 20 21 T2 T2 T2 Frequencies -- 1013.3195 1013.3195 1013.3195 Red. masses -- 1.5959 1.5959 1.5959 Frc consts -- 0.9655 0.9655 0.9655 IR Inten -- 77.6061 77.6061 77.6061 Atom AN X Y Z X Y Z X Y Z 1 15 -0.04 0.00 0.09 0.09 -0.01 0.04 0.00 0.09 0.00 2 6 0.05 0.01 -0.08 -0.07 0.03 -0.01 0.02 -0.08 0.02 3 1 -0.19 -0.09 0.07 -0.10 -0.21 -0.21 0.16 0.21 0.16 4 1 0.16 0.23 0.27 0.07 -0.13 -0.04 -0.20 -0.01 -0.14 5 1 -0.22 -0.26 -0.07 0.17 0.08 0.17 -0.14 -0.01 -0.20 6 6 0.01 -0.03 -0.06 -0.08 0.02 -0.05 0.02 -0.08 -0.03 7 1 0.19 0.19 -0.08 0.06 -0.10 0.20 0.18 0.23 -0.16 8 1 -0.15 -0.08 0.15 -0.06 -0.26 0.21 -0.22 -0.03 0.17 9 1 0.05 0.13 0.05 0.28 0.23 -0.17 -0.13 0.01 0.20 10 6 0.05 -0.01 -0.08 -0.06 -0.02 -0.01 -0.03 -0.08 -0.03 11 1 -0.23 0.26 -0.08 0.15 -0.08 0.14 0.15 -0.01 0.22 12 1 -0.19 0.08 0.07 -0.08 0.18 -0.19 -0.18 0.24 -0.18 13 1 0.15 -0.23 0.26 0.04 0.13 -0.06 0.22 -0.01 0.15 14 6 0.01 0.03 -0.07 -0.08 -0.01 -0.05 -0.03 -0.08 0.02 15 1 -0.16 0.08 0.16 -0.09 0.26 0.23 0.20 0.01 -0.13 16 1 0.05 -0.13 0.06 0.26 -0.23 -0.15 0.17 -0.03 -0.22 17 1 0.20 -0.20 -0.09 0.08 0.07 0.18 -0.16 0.23 0.18 22 23 24 T2 T2 T2 Frequencies -- 1364.5763 1364.5763 1364.5763 Red. masses -- 1.2026 1.2026 1.2026 Frc consts -- 1.3194 1.3194 1.3194 IR Inten -- 21.0307 21.0307 21.0307 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.04 0.04 -0.04 -0.04 -0.04 -0.04 -0.04 -0.04 3 1 -0.12 -0.25 -0.10 0.11 0.24 0.11 0.09 0.24 0.12 4 1 -0.12 -0.10 -0.25 0.09 0.12 0.24 0.11 0.11 0.24 5 1 -0.25 -0.11 -0.11 0.24 0.11 0.09 0.24 0.09 0.12 6 6 0.04 0.04 -0.04 -0.04 -0.04 0.04 0.04 0.04 -0.04 7 1 -0.12 -0.25 0.09 0.10 0.23 -0.10 -0.09 -0.25 0.12 8 1 -0.12 -0.09 0.25 0.09 0.11 -0.24 -0.11 -0.11 0.25 9 1 -0.25 -0.11 0.11 0.24 0.11 -0.09 -0.25 -0.09 0.12 10 6 0.04 -0.04 0.04 0.04 -0.04 0.04 -0.04 0.04 -0.04 11 1 -0.24 0.11 -0.11 -0.25 0.12 -0.09 0.24 -0.09 0.12 12 1 -0.11 0.24 -0.09 -0.11 0.25 -0.11 0.09 -0.24 0.12 13 1 -0.12 0.09 -0.24 -0.09 0.12 -0.25 0.11 -0.11 0.24 14 6 0.04 -0.04 -0.04 0.04 -0.04 -0.04 0.04 -0.04 -0.04 15 1 -0.11 0.09 0.24 -0.10 0.12 0.25 -0.11 0.11 0.24 16 1 -0.23 0.10 0.10 -0.25 0.12 0.10 -0.24 0.09 0.12 17 1 -0.11 0.24 0.09 -0.11 0.25 0.11 -0.09 0.25 0.12 25 26 27 A1 T1 T1 Frequencies -- 1386.5546 1456.6870 1456.6870 Red. masses -- 1.1858 1.0483 1.0483 Frc consts -- 1.3432 1.3106 1.3106 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.04 0.04 0.00 0.02 -0.02 0.02 -0.02 0.00 3 1 -0.11 -0.24 -0.11 -0.08 0.14 0.18 -0.18 -0.14 0.07 4 1 -0.11 -0.11 -0.24 0.07 -0.18 -0.14 -0.26 0.26 0.00 5 1 -0.24 -0.11 -0.11 0.00 -0.25 0.25 0.14 0.18 -0.08 6 6 -0.04 -0.04 0.04 0.00 0.02 0.02 -0.02 0.02 0.00 7 1 0.11 0.24 -0.11 -0.07 0.14 -0.18 0.18 0.14 0.07 8 1 0.11 0.11 -0.24 0.08 -0.19 0.14 0.25 -0.25 0.00 9 1 0.24 0.11 -0.11 0.00 -0.26 -0.26 -0.14 -0.18 -0.07 10 6 -0.04 0.04 -0.04 0.00 -0.02 -0.02 0.02 0.02 0.00 11 1 0.24 -0.11 0.11 0.00 0.25 0.25 0.14 -0.19 -0.08 12 1 0.11 -0.24 0.11 -0.08 -0.14 0.18 -0.18 0.14 0.07 13 1 0.11 -0.11 0.24 0.07 0.18 -0.14 -0.26 -0.26 0.00 14 6 0.04 -0.04 -0.04 0.00 -0.02 0.02 -0.02 -0.02 0.00 15 1 -0.11 0.11 0.24 0.08 0.19 0.14 0.26 0.25 0.00 16 1 -0.24 0.11 0.11 0.00 0.26 -0.26 -0.14 0.18 -0.07 17 1 -0.11 0.24 0.11 -0.07 -0.14 -0.18 0.19 -0.14 0.08 28 29 30 T1 E E Frequencies -- 1456.6870 1463.6477 1463.6477 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3106 1.3155 1.3155 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 -0.02 -0.02 0.00 0.02 -0.01 0.02 -0.01 3 1 -0.25 0.00 0.26 0.25 -0.01 -0.26 0.08 0.17 0.06 4 1 -0.18 0.07 -0.14 0.18 -0.06 0.15 0.19 -0.26 -0.08 5 1 0.14 -0.08 0.18 -0.14 0.08 -0.19 -0.09 -0.25 0.18 6 6 0.02 0.00 0.02 0.02 0.00 0.02 0.01 -0.02 -0.01 7 1 -0.26 0.00 -0.26 -0.25 0.01 -0.26 -0.08 -0.17 0.06 8 1 -0.18 0.08 0.14 -0.18 0.06 0.15 -0.19 0.26 -0.08 9 1 0.14 -0.07 -0.18 0.14 -0.08 -0.19 0.09 0.25 0.18 10 6 -0.02 0.00 0.02 0.02 0.00 -0.02 0.01 0.02 0.01 11 1 -0.14 -0.07 -0.18 0.14 0.08 0.19 0.09 -0.25 -0.18 12 1 0.26 0.00 -0.26 -0.25 -0.01 0.26 -0.08 0.17 -0.06 13 1 0.18 0.08 0.14 -0.18 -0.06 -0.15 -0.19 -0.26 0.08 14 6 -0.02 0.00 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 0.01 15 1 0.18 0.07 -0.14 0.18 0.06 -0.15 0.19 0.26 0.08 16 1 -0.14 -0.08 0.18 -0.14 -0.08 0.19 -0.09 0.25 -0.18 17 1 0.25 0.00 0.26 0.25 0.01 0.26 0.08 -0.17 -0.06 31 32 33 T2 T2 T2 Frequencies -- 1481.8537 1481.8537 1481.8537 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3465 1.3465 1.3465 IR Inten -- 25.4800 25.4800 25.4800 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 2 6 0.02 0.01 -0.02 -0.01 0.02 0.00 0.01 -0.02 0.01 3 1 -0.26 0.04 0.30 0.17 0.10 -0.09 -0.06 -0.18 -0.09 4 1 -0.16 0.00 -0.20 0.21 -0.21 0.01 -0.18 0.24 0.08 5 1 0.14 -0.14 0.25 -0.15 -0.14 0.02 0.07 0.25 -0.19 6 6 0.00 -0.02 -0.01 -0.02 0.01 -0.02 0.01 -0.02 -0.01 7 1 0.09 -0.10 0.17 0.30 0.05 0.26 -0.07 -0.18 0.08 8 1 -0.02 0.14 -0.15 0.26 -0.16 -0.13 -0.18 0.24 -0.08 9 1 -0.01 0.21 0.21 -0.20 -0.01 0.15 0.07 0.24 0.18 10 6 0.02 -0.01 -0.02 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 11 1 0.13 0.16 0.26 -0.14 0.13 0.01 -0.09 0.25 0.18 12 1 -0.26 -0.05 0.30 0.17 -0.09 -0.09 0.09 -0.18 0.06 13 1 -0.15 0.01 -0.20 0.20 0.19 0.01 0.20 0.25 -0.07 14 6 -0.01 0.02 -0.01 -0.02 -0.01 -0.02 -0.01 -0.02 0.01 15 1 -0.01 -0.13 -0.14 0.25 0.14 -0.14 0.19 0.26 0.08 16 1 -0.01 -0.19 0.20 -0.20 0.00 0.16 -0.08 0.26 -0.19 17 1 0.09 0.09 0.16 0.30 -0.04 0.26 0.08 -0.19 -0.07 34 35 36 T2 T2 T2 Frequencies -- 3064.1131 3064.1131 3064.1131 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7145 5.7145 5.7145 IR Inten -- 4.8610 4.8610 4.8610 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 3 1 0.17 -0.17 0.17 -0.17 0.18 -0.17 0.15 -0.16 0.15 4 1 0.17 0.17 -0.18 -0.17 -0.17 0.18 0.15 0.15 -0.15 5 1 -0.17 0.17 0.17 0.18 -0.18 -0.18 -0.15 0.15 0.15 6 6 0.01 0.01 -0.01 0.02 0.02 -0.02 -0.01 -0.01 0.01 7 1 -0.16 0.16 0.16 -0.19 0.19 0.19 0.15 -0.15 -0.15 8 1 -0.16 -0.16 -0.17 -0.19 -0.19 -0.19 0.14 0.14 0.15 9 1 0.16 -0.16 0.16 0.20 -0.19 0.19 -0.15 0.14 -0.14 10 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.02 -0.01 0.02 11 1 -0.18 -0.17 0.17 0.15 0.14 -0.14 0.18 0.18 -0.18 12 1 0.17 0.18 0.17 -0.14 -0.14 -0.14 -0.18 -0.18 -0.18 13 1 0.18 -0.18 -0.18 -0.14 0.14 0.14 -0.18 0.18 0.18 14 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.02 15 1 -0.16 0.16 -0.16 -0.15 0.15 -0.16 -0.18 0.18 -0.19 16 1 0.16 0.15 0.15 0.16 0.16 0.16 0.19 0.18 0.18 17 1 -0.15 -0.16 0.15 -0.15 -0.16 0.15 -0.19 -0.19 0.19 37 38 39 A1 E E Frequencies -- 3065.8328 3157.9418 3157.9418 Red. masses -- 1.0333 1.1059 1.1059 Frc consts -- 5.7224 6.4977 6.4977 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.04 -0.01 -0.03 0.01 -0.04 0.03 3 1 -0.17 0.17 -0.17 -0.06 0.07 -0.07 -0.23 0.22 -0.22 4 1 -0.17 -0.17 0.17 -0.16 -0.17 0.16 0.18 0.17 -0.17 5 1 0.17 -0.17 -0.17 -0.23 0.23 0.23 -0.05 0.05 0.06 6 6 -0.01 -0.01 0.01 -0.04 0.01 -0.03 -0.01 0.04 0.03 7 1 0.17 -0.17 -0.17 0.06 -0.07 -0.07 0.23 -0.22 -0.22 8 1 0.17 0.17 0.17 0.16 0.17 0.16 -0.18 -0.17 -0.17 9 1 -0.17 0.17 -0.17 0.23 -0.23 0.23 0.05 -0.05 0.06 10 6 -0.01 0.01 -0.01 -0.04 -0.01 0.03 -0.01 -0.04 -0.03 11 1 -0.17 -0.17 0.17 0.23 0.23 -0.23 0.05 0.05 -0.06 12 1 0.17 0.17 0.17 0.06 0.07 0.07 0.23 0.22 0.22 13 1 0.17 -0.17 -0.17 0.16 -0.17 -0.16 -0.18 0.17 0.17 14 6 0.01 -0.01 -0.01 0.04 0.01 0.03 0.01 0.04 -0.03 15 1 -0.17 0.17 -0.17 -0.16 0.17 -0.16 0.18 -0.17 0.17 16 1 0.17 0.17 0.17 -0.23 -0.23 -0.23 -0.05 -0.05 -0.06 17 1 -0.17 -0.17 0.17 -0.06 -0.07 0.07 -0.23 -0.22 0.22 40 41 42 T1 T1 T1 Frequencies -- 3158.4768 3158.4768 3158.4768 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4878 6.4878 6.4878 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 -0.03 -0.03 0.03 0.00 -0.03 0.00 0.03 3 1 0.21 -0.20 0.20 0.20 -0.20 0.21 -0.01 0.00 0.01 4 1 -0.21 -0.20 0.20 -0.01 0.01 0.00 0.20 0.21 -0.20 5 1 0.00 0.01 0.00 0.20 -0.20 -0.21 0.20 -0.21 -0.20 6 6 0.00 0.03 0.03 0.03 -0.03 0.00 -0.03 0.00 -0.03 7 1 0.21 -0.20 -0.20 -0.20 0.20 0.21 0.00 0.00 -0.01 8 1 -0.21 -0.20 -0.20 0.01 -0.01 0.00 0.20 0.21 0.20 9 1 0.00 0.01 0.01 -0.20 0.20 -0.21 0.20 -0.21 0.20 10 6 0.00 -0.03 -0.03 -0.03 -0.03 0.00 0.03 0.00 -0.03 11 1 0.00 -0.01 -0.01 0.20 0.20 -0.21 -0.20 -0.21 0.20 12 1 0.21 0.20 0.20 0.20 0.20 0.21 0.01 0.00 -0.01 13 1 -0.21 0.20 0.20 -0.01 -0.01 0.00 -0.20 0.21 0.20 14 6 0.00 -0.03 0.03 0.03 0.03 0.00 0.03 0.00 0.03 15 1 -0.21 0.20 -0.20 0.01 0.01 0.00 -0.20 0.21 -0.20 16 1 0.00 0.00 0.01 -0.20 -0.20 -0.21 -0.20 -0.21 -0.20 17 1 0.21 0.20 -0.20 -0.20 -0.20 0.21 0.01 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3160.1419 3160.1419 3160.1419 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.4998 6.4998 6.4998 IR Inten -- 3.7134 3.7134 3.7134 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 0.04 0.04 -0.02 -0.02 -0.02 0.04 -0.02 3 1 -0.12 0.12 -0.11 -0.12 0.12 -0.13 0.23 -0.23 0.23 4 1 0.23 0.23 -0.23 -0.11 -0.12 0.11 -0.13 -0.12 0.12 5 1 0.12 -0.13 -0.12 -0.23 0.24 0.24 0.11 -0.11 -0.12 6 6 0.02 0.02 0.04 0.04 -0.02 0.02 -0.02 0.04 0.02 7 1 0.13 -0.12 -0.12 -0.12 0.12 0.13 0.23 -0.23 -0.23 8 1 -0.23 -0.23 -0.23 -0.11 -0.12 -0.11 -0.13 -0.12 -0.12 9 1 -0.12 0.12 -0.12 -0.23 0.24 -0.24 0.11 -0.11 0.12 10 6 -0.02 0.02 0.04 0.04 0.02 -0.02 0.02 0.04 0.02 11 1 0.12 0.13 -0.12 -0.23 -0.23 0.23 -0.12 -0.12 0.13 12 1 -0.13 -0.12 -0.12 -0.11 -0.11 -0.12 -0.24 -0.23 -0.24 13 1 0.23 -0.23 -0.23 -0.12 0.13 0.12 0.12 -0.11 -0.11 14 6 0.02 -0.02 0.04 0.04 0.02 0.02 0.02 0.04 -0.02 15 1 -0.23 0.23 -0.23 -0.12 0.13 -0.12 0.12 -0.11 0.12 16 1 -0.12 -0.13 -0.12 -0.23 -0.23 -0.23 -0.12 -0.12 -0.13 17 1 0.12 0.12 -0.11 -0.11 -0.11 0.12 -0.24 -0.23 0.24 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.42031 545.42031 545.42031 X 0.00000 0.88133 0.47249 Y 0.00000 -0.47249 0.88133 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15880 0.15880 0.15880 Rotational constants (GHZ): 3.30890 3.30890 3.30890 Zero-point vibrational energy 402064.8 (Joules/Mol) 96.09580 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.90 304.56 304.56 304.56 326.35 (Kelvin) 326.35 388.44 388.44 388.44 883.73 1093.86 1093.86 1093.86 1195.18 1195.18 1195.18 1405.87 1405.87 1457.94 1457.94 1457.94 1963.32 1963.32 1963.32 1994.94 2095.85 2095.85 2095.85 2105.86 2105.86 2132.05 2132.05 2132.05 4408.57 4408.57 4408.57 4411.04 4543.57 4543.57 4544.34 4544.34 4544.34 4546.73 4546.73 4546.73 Zero-point correction= 0.153138 (Hartree/Particle) Thermal correction to Energy= 0.161496 Thermal correction to Enthalpy= 0.162440 Thermal correction to Gibbs Free Energy= 0.124242 Sum of electronic and zero-point Energies= -500.674034 Sum of electronic and thermal Energies= -500.665676 Sum of electronic and thermal Enthalpies= -500.664732 Sum of electronic and thermal Free Energies= -500.702930 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.340 30.071 80.395 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.563 24.110 19.307 Vibration 1 0.632 1.858 2.258 Vibration 2 0.643 1.823 2.029 Vibration 3 0.643 1.823 2.029 Vibration 4 0.643 1.823 2.029 Vibration 5 0.650 1.800 1.904 Vibration 6 0.650 1.800 1.904 Vibration 7 0.674 1.728 1.596 Vibration 8 0.674 1.728 1.596 Vibration 9 0.674 1.728 1.596 Vibration 10 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.712608D-57 -57.147149 -131.586174 Total V=0 0.195648D+14 13.291474 30.604751 Vib (Bot) 0.173615D-68 -68.760413 -158.326702 Vib (Bot) 1 0.107207D+01 0.030225 0.069595 Vib (Bot) 2 0.937638D+00 -0.027965 -0.064391 Vib (Bot) 3 0.937638D+00 -0.027965 -0.064391 Vib (Bot) 4 0.937638D+00 -0.027965 -0.064391 Vib (Bot) 5 0.869526D+00 -0.060717 -0.139807 Vib (Bot) 6 0.869526D+00 -0.060717 -0.139807 Vib (Bot) 7 0.715848D+00 -0.145179 -0.334288 Vib (Bot) 8 0.715848D+00 -0.145179 -0.334288 Vib (Bot) 9 0.715848D+00 -0.145179 -0.334288 Vib (Bot) 10 0.239541D+00 -0.620621 -1.429032 Vib (V=0) 0.476662D+02 1.678211 3.864223 Vib (V=0) 1 0.168294D+01 0.226068 0.520541 Vib (V=0) 2 0.156262D+01 0.193854 0.446365 Vib (V=0) 3 0.156262D+01 0.193854 0.446365 Vib (V=0) 4 0.156262D+01 0.193854 0.446365 Vib (V=0) 5 0.150303D+01 0.176969 0.407485 Vib (V=0) 6 0.150303D+01 0.176969 0.407485 Vib (V=0) 7 0.137318D+01 0.137727 0.317127 Vib (V=0) 8 0.137318D+01 0.137727 0.317127 Vib (V=0) 9 0.137318D+01 0.137727 0.317127 Vib (V=0) 10 0.105442D+01 0.023013 0.052989 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120161D+05 4.079762 9.393999 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000187344 0.000187344 0.000187344 3 1 -0.000063025 -0.000088461 -0.000063025 4 1 -0.000063025 -0.000063025 -0.000088461 5 1 -0.000088461 -0.000063025 -0.000063025 6 6 -0.000187344 -0.000187344 0.000187344 7 1 0.000063025 0.000088461 -0.000063025 8 1 0.000063025 0.000063025 -0.000088461 9 1 0.000088461 0.000063025 -0.000063025 10 6 -0.000187344 0.000187344 -0.000187344 11 1 0.000088461 -0.000063025 0.000063025 12 1 0.000063025 -0.000088461 0.000063025 13 1 0.000063025 -0.000063025 0.000088461 14 6 0.000187344 -0.000187344 -0.000187344 15 1 -0.000063025 0.000063025 0.000088461 16 1 -0.000088461 0.000063025 0.000063025 17 1 -0.000063025 0.000088461 0.000063025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187344 RMS 0.000109402 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 0.03904 Eigenvalues --- 0.03934 0.03934 0.03934 0.05294 0.05294 Eigenvalues --- 0.05294 0.06243 0.06243 0.09906 0.09906 Eigenvalues --- 0.09906 0.10188 0.10188 0.10188 0.11139 Eigenvalues --- 0.11139 0.16041 0.16041 0.16041 0.20343 Eigenvalues --- 0.35915 0.35915 0.35915 0.56703 0.65102 Eigenvalues --- 0.65102 0.65102 0.72787 0.72787 0.72787 Eigenvalues --- 0.83654 0.83654 0.83654 0.86574 0.86574 Angle between quadratic step and forces= 52.70 degrees. ClnCor: largest displacement from symmetrization is 4.92D-10 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.85D-16 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.98177 0.00019 0.00000 0.00013 0.00013 1.98189 Y2 1.98177 0.00019 0.00000 0.00013 0.00013 1.98189 Z2 1.98177 0.00019 0.00000 0.00013 0.00013 1.98189 X3 3.18132 -0.00006 0.00000 -0.00075 -0.00075 3.18056 Y3 0.80240 -0.00009 0.00000 -0.00146 -0.00146 0.80094 Z3 3.18132 -0.00006 0.00000 -0.00075 -0.00075 3.18056 X4 3.18132 -0.00006 0.00000 -0.00075 -0.00075 3.18056 Y4 3.18132 -0.00006 0.00000 -0.00075 -0.00075 3.18056 Z4 0.80240 -0.00009 0.00000 -0.00146 -0.00146 0.80094 X5 0.80240 -0.00009 0.00000 -0.00146 -0.00146 0.80094 Y5 3.18132 -0.00006 0.00000 -0.00075 -0.00075 3.18056 Z5 3.18132 -0.00006 0.00000 -0.00075 -0.00075 3.18056 X6 -1.98177 -0.00019 0.00000 -0.00013 -0.00013 -1.98189 Y6 -1.98177 -0.00019 0.00000 -0.00013 -0.00013 -1.98189 Z6 1.98177 0.00019 0.00000 0.00013 0.00013 1.98189 X7 -3.18132 0.00006 0.00000 0.00075 0.00075 -3.18056 Y7 -0.80240 0.00009 0.00000 0.00146 0.00146 -0.80094 Z7 3.18132 -0.00006 0.00000 -0.00075 -0.00075 3.18056 X8 -3.18132 0.00006 0.00000 0.00075 0.00075 -3.18056 Y8 -3.18132 0.00006 0.00000 0.00075 0.00075 -3.18056 Z8 0.80240 -0.00009 0.00000 -0.00146 -0.00146 0.80094 X9 -0.80240 0.00009 0.00000 0.00146 0.00146 -0.80094 Y9 -3.18132 0.00006 0.00000 0.00075 0.00075 -3.18056 Z9 3.18132 -0.00006 0.00000 -0.00075 -0.00075 3.18056 X10 -1.98177 -0.00019 0.00000 -0.00013 -0.00013 -1.98189 Y10 1.98177 0.00019 0.00000 0.00013 0.00013 1.98189 Z10 -1.98177 -0.00019 0.00000 -0.00013 -0.00013 -1.98189 X11 -0.80240 0.00009 0.00000 0.00146 0.00146 -0.80094 Y11 3.18132 -0.00006 0.00000 -0.00075 -0.00075 3.18056 Z11 -3.18132 0.00006 0.00000 0.00075 0.00075 -3.18056 X12 -3.18132 0.00006 0.00000 0.00075 0.00075 -3.18056 Y12 0.80240 -0.00009 0.00000 -0.00146 -0.00146 0.80094 Z12 -3.18132 0.00006 0.00000 0.00075 0.00075 -3.18056 X13 -3.18132 0.00006 0.00000 0.00075 0.00075 -3.18056 Y13 3.18132 -0.00006 0.00000 -0.00075 -0.00075 3.18056 Z13 -0.80240 0.00009 0.00000 0.00146 0.00146 -0.80094 X14 1.98177 0.00019 0.00000 0.00013 0.00013 1.98189 Y14 -1.98177 -0.00019 0.00000 -0.00013 -0.00013 -1.98189 Z14 -1.98177 -0.00019 0.00000 -0.00013 -0.00013 -1.98189 X15 3.18132 -0.00006 0.00000 -0.00075 -0.00075 3.18056 Y15 -3.18132 0.00006 0.00000 0.00075 0.00075 -3.18056 Z15 -0.80240 0.00009 0.00000 0.00146 0.00146 -0.80094 X16 0.80240 -0.00009 0.00000 -0.00146 -0.00146 0.80094 Y16 -3.18132 0.00006 0.00000 0.00075 0.00075 -3.18056 Z16 -3.18132 0.00006 0.00000 0.00075 0.00075 -3.18056 X17 3.18132 -0.00006 0.00000 -0.00075 -0.00075 3.18056 Y17 -0.80240 0.00009 0.00000 0.00146 0.00146 -0.80094 Z17 -3.18132 0.00006 0.00000 0.00075 0.00075 -3.18056 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.001460 0.001800 YES RMS Displacement 0.000878 0.001200 YES Predicted change in Energy=-1.484198D-06 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-023|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| ABR17|17-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||[P(CH3)4]+ frequency and MOs||1,1|P,0.,0.,0.|C,1.048705,1.048 705,1.048705|H,1.68348,0.424611,1.68348|H,1.68348,1.68348,0.424611|H,0 .424611,1.68348,1.68348|C,-1.048705,-1.048705,1.048705|H,-1.68348,-0.4 24611,1.68348|H,-1.68348,-1.68348,0.424611|H,-0.424611,-1.68348,1.6834 8|C,-1.048705,1.048705,-1.048705|H,-0.424611,1.68348,-1.68348|H,-1.683 48,0.424611,-1.68348|H,-1.68348,1.68348,-0.424611|C,1.048705,-1.048705 ,-1.048705|H,1.68348,-1.68348,-0.424611|H,0.424611,-1.68348,-1.68348|H ,1.68348,-0.424611,-1.68348||Version=EM64W-G09RevD.01|State=1-A1|HF=-5 00.8271721|RMSD=7.749e-009|RMSF=1.094e-004|ZeroPoint=0.1531384|Thermal =0.1614958|Dipole=0.,0.,0.|DipoleDeriv=1.2548894,0.,0.,0.,1.2548894,0. ,0.,0.,1.2548894,-0.2698335,0.0056828,0.0056828,0.0056828,-0.2698335,0 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920,0.00813259,-0.00957680,-0.01188664,-0.01065920,0.01297524,-0.10177 116,-0.09967537,0.14579142||0.,0.,0.,-0.00018734,-0.00018734,-0.000187 34,0.00006302,0.00008846,0.00006302,0.00006302,0.00006302,0.00008846,0 .00008846,0.00006302,0.00006302,0.00018734,0.00018734,-0.00018734,-0.0 0006302,-0.00008846,0.00006302,-0.00006302,-0.00006302,0.00008846,-0.0 0008846,-0.00006302,0.00006302,0.00018734,-0.00018734,0.00018734,-0.00 008846,0.00006302,-0.00006302,-0.00006302,0.00008846,-0.00006302,-0.00 006302,0.00006302,-0.00008846,-0.00018734,0.00018734,0.00018734,0.0000 6302,-0.00006302,-0.00008846,0.00008846,-0.00006302,-0.00006302,0.0000 6302,-0.00008846,-0.00006302|||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 15:34:25 2019.