Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9688. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\lj4717\Desktop\p_ions_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 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=-5,75=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. 0. 0. C 1.04871 1.04871 1.04871 H 1.68348 1.68348 0.42459 H 0.42459 1.68348 1.68348 H 1.68348 0.42459 1.68348 C -1.04871 -1.04871 1.04871 H -1.68348 -0.42459 1.68348 H -1.68348 -1.68348 0.42459 H -0.42459 -1.68348 1.68348 C -1.04871 1.04871 -1.04871 H -0.42459 1.68348 -1.68348 H -1.68348 0.42459 -1.68348 H -1.68348 1.68348 -0.42459 C 1.04871 -1.04871 -1.04871 H 1.68348 -1.68348 -0.42459 H 0.42459 -1.68348 -1.68348 H 1.68348 -0.42459 -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 1.683475 1.683475 0.424586 4 1 0 0.424586 1.683475 1.683475 5 1 0 1.683475 0.424586 1.683475 6 6 0 -1.048705 -1.048705 1.048705 7 1 0 -1.683475 -0.424586 1.683475 8 1 0 -1.683475 -1.683475 0.424586 9 1 0 -0.424586 -1.683475 1.683475 10 6 0 -1.048705 1.048705 -1.048705 11 1 0 -0.424586 1.683475 -1.683475 12 1 0 -1.683475 0.424586 -1.683475 13 1 0 -1.683475 1.683475 -0.424586 14 6 0 1.048705 -1.048705 -1.048705 15 1 0 1.683475 -1.683475 -0.424586 16 1 0 0.424586 -1.683475 -1.683475 17 1 0 1.683475 -0.424586 -1.683475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816410 0.000000 3 H 2.418357 1.093339 0.000000 4 H 2.418357 1.093339 1.780338 0.000000 5 H 2.418357 1.093339 1.780338 1.780338 0.000000 6 C 1.816410 2.966186 3.913967 3.168332 3.168332 7 H 2.418357 3.168332 4.167142 2.981248 3.472383 8 H 2.418357 3.913967 4.761586 4.167142 4.167142 9 H 2.418357 3.168332 4.167142 3.472383 2.981248 10 C 1.816410 2.966186 3.168332 3.168332 3.913967 11 H 2.418357 3.168332 2.981248 3.472383 4.167142 12 H 2.418357 3.913967 4.167142 4.167142 4.761586 13 H 2.418357 3.168332 3.472383 2.981248 4.167142 14 C 1.816410 2.966186 3.168332 3.913967 3.168332 15 H 2.418357 3.168332 3.472383 4.167142 2.981248 16 H 2.418357 3.913967 4.167142 4.761586 4.167142 17 H 2.418357 3.168332 2.981248 4.167142 3.472383 6 7 8 9 10 6 C 0.000000 7 H 1.093339 0.000000 8 H 1.093339 1.780338 0.000000 9 H 1.093339 1.780338 1.780338 0.000000 10 C 2.966186 3.168332 3.168332 3.913967 0.000000 11 H 3.913967 4.167142 4.167142 4.761586 1.093339 12 H 3.168332 3.472383 2.981248 4.167142 1.093339 13 H 3.168332 2.981248 3.472383 4.167142 1.093339 14 C 2.966186 3.913967 3.168332 3.168332 2.966186 15 H 3.168332 4.167142 3.472383 2.981248 3.913967 16 H 3.168332 4.167142 2.981248 3.472383 3.168332 17 H 3.913967 4.761586 4.167142 4.167142 3.168332 11 12 13 14 15 11 H 0.000000 12 H 1.780338 0.000000 13 H 1.780338 1.780338 0.000000 14 C 3.168332 3.168332 3.913967 0.000000 15 H 4.167142 4.167142 4.761586 1.093339 0.000000 16 H 3.472383 2.981248 4.167142 1.093339 1.780338 17 H 2.981248 3.472383 4.167142 1.093339 1.780338 16 17 16 H 0.000000 17 H 1.780338 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 1.683475 1.683475 0.424586 4 1 0 0.424586 1.683475 1.683475 5 1 0 1.683475 0.424586 1.683475 6 6 0 -1.048705 -1.048705 1.048705 7 1 0 -1.683475 -0.424586 1.683475 8 1 0 -1.683475 -1.683475 0.424586 9 1 0 -0.424586 -1.683475 1.683475 10 6 0 -1.048705 1.048705 -1.048705 11 1 0 -0.424586 1.683475 -1.683475 12 1 0 -1.683475 0.424586 -1.683475 13 1 0 -1.683475 1.683475 -0.424586 14 6 0 1.048705 -1.048705 -1.048705 15 1 0 1.683475 -1.683475 -0.424586 16 1 0 0.424586 -1.683475 -1.683475 17 1 0 1.683475 -0.424586 -1.683475 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089095 3.3089095 3.3089095 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 262.6751385427 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -500.827030362 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 0.10545402D+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=59212783. 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= 3.18D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.62D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.73D-04 4.24D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.93D-06 4.86D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.02D-08 2.65D-05. 11 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.37D-11 1.92D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.65D-13 8.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 86 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 -- -77.34285 -10.37613 -10.37613 -10.37613 -10.37613 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99274 Alpha occ. eigenvalues -- -0.89084 -0.89084 -0.89084 -0.73299 -0.63374 Alpha occ. eigenvalues -- -0.63374 -0.63374 -0.60226 -0.60226 -0.57875 Alpha occ. eigenvalues -- -0.57875 -0.57875 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11005 -0.11005 -0.10155 -0.05100 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00636 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19722 0.19722 0.19722 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29672 0.43578 0.43578 0.43578 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47402 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57690 0.57690 0.57690 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68545 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71102 0.71618 0.71618 0.71618 0.74107 Alpha virt. eigenvalues -- 0.74107 0.81611 0.81611 0.81611 1.09568 Alpha virt. eigenvalues -- 1.09568 1.09568 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23840 1.30725 1.30725 1.50578 1.50578 Alpha virt. eigenvalues -- 1.50578 1.75109 1.85229 1.85229 1.85229 Alpha virt. eigenvalues -- 1.85327 1.87426 1.87426 1.88000 1.88000 Alpha virt. eigenvalues -- 1.88000 1.93264 1.93264 1.93264 1.96535 Alpha virt. eigenvalues -- 1.96535 1.96535 2.14679 2.14679 2.14679 Alpha virt. eigenvalues -- 2.19105 2.19105 2.19105 2.19405 2.19405 Alpha virt. eigenvalues -- 2.41957 2.47501 2.47501 2.47501 2.61127 Alpha virt. eigenvalues -- 2.61127 2.65358 2.65358 2.65358 2.67379 Alpha virt. eigenvalues -- 2.67379 2.67379 2.95814 3.00642 3.00642 Alpha virt. eigenvalues -- 3.00642 3.22450 3.22450 3.22450 3.24325 Alpha virt. eigenvalues -- 3.24325 3.25149 3.25149 3.25149 3.34971 Alpha virt. eigenvalues -- 4.26249 4.27342 4.27342 4.27342 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34285 -10.37613 -10.37613 -10.37613 -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 0.00000 0.00000 0.00051 0.00000 8 3PY 0.00000 0.00051 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00051 0.00000 0.00000 10 4S 0.00415 0.00000 0.00000 0.00000 0.01585 11 4PX 0.00000 0.00000 0.00000 0.00264 0.00000 12 4PY 0.00000 0.00264 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00264 0.00000 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 0.00005 0.00000 0.00000 18 5XZ 0.00000 0.00005 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00005 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 -0.00011 -0.00011 -0.00016 -0.00011 23 2PY -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 24 2PZ -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 25 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 26 3PX 0.00004 0.00027 0.00027 0.00047 0.00135 27 3PY 0.00004 0.00047 0.00027 0.00027 0.00135 28 3PZ 0.00004 0.00027 0.00047 0.00027 0.00135 29 4XX -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 30 4YY -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 31 4ZZ -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 32 4XY -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 33 4XZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 34 4YZ -0.00008 -0.00005 -0.00005 -0.00008 -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 0.00009 0.00001 0.00006 0.00008 38 3PY 0.00003 0.00006 0.00001 0.00009 0.00008 39 3PZ -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 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 -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 43 3PY 0.00003 0.00006 0.00009 0.00001 0.00008 44 3PZ 0.00003 0.00009 0.00006 0.00001 0.00008 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 0.00003 0.00001 0.00009 0.00006 0.00008 48 3PY -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 49 3PZ 0.00003 0.00001 0.00006 0.00009 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 -0.00011 0.00011 -0.00016 0.00011 53 2PY 0.00005 -0.00016 0.00011 -0.00011 0.00011 54 2PZ -0.00005 0.00011 -0.00016 0.00011 -0.00011 55 3S 0.00069 0.00776 -0.00776 0.00776 -0.00964 56 3PX -0.00004 0.00027 -0.00027 0.00047 -0.00135 57 3PY -0.00004 0.00047 -0.00027 0.00027 -0.00135 58 3PZ 0.00004 -0.00027 0.00047 -0.00027 0.00135 59 4XX -0.00004 0.00453 -0.00453 0.00447 -0.00452 60 4YY -0.00004 0.00447 -0.00453 0.00453 -0.00452 61 4ZZ -0.00004 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4YZ 0.00731 35 3 H 1S 0.51535 36 2S 0.27860 37 3PX 0.00442 38 3PY 0.00442 39 3PZ 0.00399 40 4 H 1S 0.51535 41 2S 0.27860 42 3PX 0.00399 43 3PY 0.00442 44 3PZ 0.00442 45 5 H 1S 0.51535 46 2S 0.27860 47 3PX 0.00442 48 3PY 0.00399 49 3PZ 0.00442 50 6 C 1S 1.99197 51 2S 0.68069 52 2PX 0.71154 53 2PY 0.71154 54 2PZ 0.71154 55 3S 0.69087 56 3PX 0.34143 57 3PY 0.34143 58 3PZ 0.34143 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 0.51535 66 2S 0.27860 67 3PX 0.00442 68 3PY 0.00399 69 3PZ 0.00442 70 8 H 1S 0.51535 71 2S 0.27860 72 3PX 0.00442 73 3PY 0.00442 74 3PZ 0.00399 75 9 H 1S 0.51535 76 2S 0.27860 77 3PX 0.00399 78 3PY 0.00442 79 3PZ 0.00442 80 10 C 1S 1.99197 81 2S 0.68069 82 2PX 0.71154 83 2PY 0.71154 84 2PZ 0.71154 85 3S 0.69087 86 3PX 0.34143 87 3PY 0.34143 88 3PZ 0.34143 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 0.51535 96 2S 0.27860 97 3PX 0.00399 98 3PY 0.00442 99 3PZ 0.00442 100 12 H 1S 0.51535 101 2S 0.27860 102 3PX 0.00442 103 3PY 0.00399 104 3PZ 0.00442 105 13 H 1S 0.51535 106 2S 0.27860 107 3PX 0.00442 108 3PY 0.00442 109 3PZ 0.00399 110 14 C 1S 1.99197 111 2S 0.68069 112 2PX 0.71154 113 2PY 0.71154 114 2PZ 0.71154 115 3S 0.69087 116 3PX 0.34143 117 3PY 0.34143 118 3PZ 0.34143 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 0.51535 126 2S 0.27860 127 3PX 0.00442 128 3PY 0.00442 129 3PZ 0.00399 130 16 H 1S 0.51535 131 2S 0.27860 132 3PX 0.00399 133 3PY 0.00442 134 3PZ 0.00442 135 17 H 1S 0.51535 136 2S 0.27860 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 13.150984 0.345270 -0.021437 -0.021437 -0.021437 0.345270 2 C 0.345270 5.135733 0.377505 0.377505 0.377505 -0.032265 3 H -0.021437 0.377505 0.484063 -0.016359 -0.016359 0.001668 4 H -0.021437 0.377505 -0.016359 0.484063 -0.016359 -0.001795 5 H -0.021437 0.377505 -0.016359 -0.016359 0.484063 -0.001795 6 C 0.345270 -0.032265 0.001668 -0.001795 -0.001795 5.135733 7 H -0.021437 -0.001795 0.000006 0.000785 -0.000137 0.377505 8 H -0.021437 0.001668 -0.000029 0.000006 0.000006 0.377505 9 H -0.021437 -0.001795 0.000006 -0.000137 0.000785 0.377505 10 C 0.345270 -0.032265 -0.001795 -0.001795 0.001668 -0.032265 11 H -0.021437 -0.001795 0.000785 -0.000137 0.000006 0.001668 12 H -0.021437 0.001668 0.000006 0.000006 -0.000029 -0.001795 13 H -0.021437 -0.001795 -0.000137 0.000785 0.000006 -0.001795 14 C 0.345270 -0.032265 -0.001795 0.001668 -0.001795 -0.032265 15 H -0.021437 -0.001795 -0.000137 0.000006 0.000785 -0.001795 16 H -0.021437 0.001668 0.000006 -0.000029 0.000006 -0.001795 17 H -0.021437 -0.001795 0.000785 0.000006 -0.000137 0.001668 7 8 9 10 11 12 1 P -0.021437 -0.021437 -0.021437 0.345270 -0.021437 -0.021437 2 C -0.001795 0.001668 -0.001795 -0.032265 -0.001795 0.001668 3 H 0.000006 -0.000029 0.000006 -0.001795 0.000785 0.000006 4 H 0.000785 0.000006 -0.000137 -0.001795 -0.000137 0.000006 5 H -0.000137 0.000006 0.000785 0.001668 0.000006 -0.000029 6 C 0.377505 0.377505 0.377505 -0.032265 0.001668 -0.001795 7 H 0.484063 -0.016359 -0.016359 -0.001795 0.000006 -0.000137 8 H -0.016359 0.484063 -0.016359 -0.001795 0.000006 0.000785 9 H -0.016359 -0.016359 0.484063 0.001668 -0.000029 0.000006 10 C -0.001795 -0.001795 0.001668 5.135733 0.377505 0.377505 11 H 0.000006 0.000006 -0.000029 0.377505 0.484063 -0.016359 12 H -0.000137 0.000785 0.000006 0.377505 -0.016359 0.484063 13 H 0.000785 -0.000137 0.000006 0.377505 -0.016359 -0.016359 14 C 0.001668 -0.001795 -0.001795 -0.032265 -0.001795 -0.001795 15 H 0.000006 -0.000137 0.000785 0.001668 0.000006 0.000006 16 H 0.000006 0.000785 -0.000137 -0.001795 -0.000137 0.000785 17 H -0.000029 0.000006 0.000006 -0.001795 0.000785 -0.000137 13 14 15 16 17 1 P -0.021437 0.345270 -0.021437 -0.021437 -0.021437 2 C -0.001795 -0.032265 -0.001795 0.001668 -0.001795 3 H -0.000137 -0.001795 -0.000137 0.000006 0.000785 4 H 0.000785 0.001668 0.000006 -0.000029 0.000006 5 H 0.000006 -0.001795 0.000785 0.000006 -0.000137 6 C -0.001795 -0.032265 -0.001795 -0.001795 0.001668 7 H 0.000785 0.001668 0.000006 0.000006 -0.000029 8 H -0.000137 -0.001795 -0.000137 0.000785 0.000006 9 H 0.000006 -0.001795 0.000785 -0.000137 0.000006 10 C 0.377505 -0.032265 0.001668 -0.001795 -0.001795 11 H -0.016359 -0.001795 0.000006 -0.000137 0.000785 12 H -0.016359 -0.001795 0.000006 0.000785 -0.000137 13 H 0.484063 0.001668 -0.000029 0.000006 0.000006 14 C 0.001668 5.135733 0.377505 0.377505 0.377505 15 H -0.000029 0.377505 0.484063 -0.016359 -0.016359 16 H 0.000006 0.377505 -0.016359 0.484063 -0.016359 17 H 0.000006 0.377505 -0.016359 -0.016359 0.484063 Mulliken charges: 1 1 P 0.725188 2 C -0.510959 3 H 0.193221 4 H 0.193221 5 H 0.193221 6 C -0.510959 7 H 0.193221 8 H 0.193221 9 H 0.193221 10 C -0.510959 11 H 0.193221 12 H 0.193221 13 H 0.193221 14 C -0.510959 15 H 0.193221 16 H 0.193221 17 H 0.193221 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725188 2 C 0.068703 6 C 0.068703 10 C 0.068703 14 C 0.068703 APT charges: 1 1 P 1.252864 2 C -0.269639 3 H 0.068808 4 H 0.068808 5 H 0.068808 6 C -0.269639 7 H 0.068808 8 H 0.068808 9 H 0.068808 10 C -0.269639 11 H 0.068808 12 H 0.068808 13 H 0.068808 14 C -0.269639 15 H 0.068808 16 H 0.068808 17 H 0.068808 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.252864 2 C -0.063216 6 C -0.063216 10 C -0.063216 14 C -0.063216 Electronic spatial extent (au): = 603.1268 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= -31.2640 YY= -31.2640 ZZ= -31.2640 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= 1.9836 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8628 YYYY= -246.8628 ZZZZ= -246.8628 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4003 XXZZ= -74.4003 YYZZ= -74.4003 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626751385427D+02 E-N=-1.693566809409D+03 KE= 4.978533095658D+02 Symmetry A KE= 2.853337657099D+02 Symmetry B1 KE= 7.083984795196D+01 Symmetry B2 KE= 7.083984795196D+01 Symmetry B3 KE= 7.083984795196D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342849 106.043707 2 (T2)--O -10.376131 15.881645 3 (T2)--O -10.376131 15.881645 4 (T2)--O -10.376131 15.881645 5 (A1)--O -10.376126 15.882453 6 (A1)--O -6.808264 15.682458 7 (T2)--O -4.969807 14.704873 8 (T2)--O -4.969807 14.704873 9 (T2)--O -4.969807 14.704873 10 (A1)--O -0.992739 1.499384 11 (T2)--O -0.890841 1.374153 12 (T2)--O -0.890841 1.374153 13 (T2)--O -0.890841 1.374153 14 (A1)--O -0.732989 1.627652 15 (T2)--O -0.633743 1.029698 16 (T2)--O -0.633743 1.029698 17 (T2)--O -0.633743 1.029698 18 (E)--O -0.602256 0.965614 19 (E)--O -0.602256 0.965614 20 (T1)--O -0.578754 1.048106 21 (T1)--O -0.578754 1.048106 22 (T1)--O -0.578754 1.048106 23 (T2)--O -0.539276 1.381450 24 (T2)--O -0.539276 1.381450 25 (T2)--O -0.539276 1.381450 26 (T2)--V -0.110053 1.504118 27 (T2)--V -0.110053 1.504118 28 (T2)--V -0.110053 1.504118 29 (A1)--V -0.101548 0.893066 30 (A1)--V -0.051000 2.726455 31 (E)--V -0.041293 0.829339 32 (E)--V -0.041293 0.829339 33 (T2)--V -0.038251 0.863005 34 (T2)--V -0.038251 0.863005 35 (T2)--V -0.038251 0.863005 36 (T2)--V 0.006364 1.143604 37 (T2)--V 0.006364 1.143604 38 (T2)--V 0.006364 1.143604 39 (T1)--V 0.025554 1.012241 40 (T1)--V 0.025554 1.012241 41 (T1)--V 0.025554 1.012241 42 (T2)--V 0.197218 1.952158 43 (T2)--V 0.197218 1.952158 44 (T2)--V 0.197218 1.952158 45 (E)--V 0.247608 1.735123 46 (E)--V 0.247608 1.735123 47 (A1)--V 0.296717 1.650433 48 (T2)--V 0.435778 1.925071 49 (T2)--V 0.435778 1.925071 50 (T2)--V 0.435778 1.925071 51 (T2)--V 0.467381 1.878573 52 (T2)--V 0.467381 1.878573 53 (T2)--V 0.467381 1.878573 54 (A1)--V 0.474015 1.859498 55 (E)--V 0.569664 1.890966 56 (E)--V 0.569664 1.890966 57 (T1)--V 0.576905 1.779517 58 (T1)--V 0.576905 1.779517 59 (T1)--V 0.576905 1.779517 60 (T2)--V 0.685448 2.264888 61 (T2)--V 0.685448 2.264888 62 (T2)--V 0.685448 2.264888 63 (T1)--V 0.697349 2.477461 64 (T1)--V 0.697349 2.477461 65 (T1)--V 0.697349 2.477461 66 (A1)--V 0.711020 2.552001 67 (T2)--V 0.716185 2.657810 68 (T2)--V 0.716185 2.657810 69 (T2)--V 0.716185 2.657810 70 (E)--V 0.741073 2.422140 71 (E)--V 0.741073 2.422140 72 (T2)--V 0.816113 2.752654 73 (T2)--V 0.816113 2.752654 74 (T2)--V 0.816113 2.752654 75 (T2)--V 1.095684 2.254653 76 (T2)--V 1.095684 2.254653 77 (T2)--V 1.095684 2.254653 78 (T1)--V 1.228261 2.454547 79 (T1)--V 1.228261 2.454547 80 (T1)--V 1.228261 2.454547 81 (A1)--V 1.238400 2.314765 82 (E)--V 1.307245 2.554027 83 (E)--V 1.307245 2.554027 84 (T2)--V 1.505783 2.729335 85 (T2)--V 1.505783 2.729335 86 (T2)--V 1.505783 2.729335 87 (A1)--V 1.751087 3.728080 88 (T1)--V 1.852293 2.841521 89 (T1)--V 1.852293 2.841521 90 (T1)--V 1.852293 2.841521 91 (A2)--V 1.853274 2.835581 92 (E)--V 1.874261 3.113343 93 (E)--V 1.874261 3.113343 94 (T2)--V 1.880001 3.197066 95 (T2)--V 1.880001 3.197066 96 (T2)--V 1.880001 3.197066 97 (T1)--V 1.932642 3.277141 98 (T1)--V 1.932642 3.277141 99 (T1)--V 1.932642 3.277141 100 (T2)--V 1.965351 3.591656 101 (T2)--V 1.965351 3.591656 102 (T2)--V 1.965351 3.591656 103 (T1)--V 2.146794 3.208569 104 (T1)--V 2.146794 3.208569 105 (T1)--V 2.146794 3.208569 106 (T2)--V 2.191055 3.327892 107 (T2)--V 2.191055 3.327892 108 (T2)--V 2.191055 3.327892 109 (E)--V 2.194051 3.379153 110 (E)--V 2.194051 3.379153 111 (A1)--V 2.419573 3.507055 112 (T2)--V 2.475006 3.540351 113 (T2)--V 2.475006 3.540351 114 (T2)--V 2.475006 3.540351 115 (E)--V 2.611274 3.783847 116 (E)--V 2.611274 3.783847 117 (T1)--V 2.653580 3.780499 118 (T1)--V 2.653580 3.780499 119 (T1)--V 2.653580 3.780499 120 (T2)--V 2.673787 3.825274 121 (T2)--V 2.673787 3.825274 122 (T2)--V 2.673787 3.825274 123 (A1)--V 2.958139 5.191023 124 (T2)--V 3.006423 4.925586 125 (T2)--V 3.006423 4.925586 126 (T2)--V 3.006423 4.925586 127 (T2)--V 3.224504 5.073029 128 (T2)--V 3.224504 5.073029 129 (T2)--V 3.224504 5.073029 130 (E)--V 3.243248 5.075902 131 (E)--V 3.243248 5.075902 132 (T1)--V 3.251494 5.055021 133 (T1)--V 3.251494 5.055021 134 (T1)--V 3.251494 5.055021 135 (A1)--V 3.349713 10.516672 136 (A1)--V 4.262494 9.986751 137 (T2)--V 4.273421 10.005116 138 (T2)--V 4.273421 10.005116 139 (T2)--V 4.273421 10.005116 Total kinetic energy from orbitals= 4.978533095658D+02 Exact polarizability: 60.525 0.000 60.525 0.000 0.000 60.525 Approx polarizability: 83.299 0.000 83.299 0.000 0.000 83.299 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.49163 2 P 1 S Cor( 2S) 1.99865 -7.46652 3 P 1 S Val( 3S) 1.03687 -0.56884 4 P 1 S Ryd( 4S) 0.00204 0.50113 5 P 1 S Ryd( 5S) 0.00000 3.25254 6 P 1 px Cor( 2p) 1.99983 -4.96018 7 P 1 px Val( 3p) 0.75042 -0.24743 8 P 1 px Ryd( 4p) 0.00056 0.22890 9 P 1 py Cor( 2p) 1.99983 -4.96018 10 P 1 py Val( 3p) 0.75042 -0.24743 11 P 1 py Ryd( 4p) 0.00056 0.22890 12 P 1 pz Cor( 2p) 1.99983 -4.96018 13 P 1 pz Val( 3p) 0.75042 -0.24743 14 P 1 pz Ryd( 4p) 0.00056 0.22890 15 P 1 dxy Ryd( 3d) 0.01133 0.87832 16 P 1 dxz Ryd( 3d) 0.01133 0.87832 17 P 1 dyz Ryd( 3d) 0.01133 0.87832 18 P 1 dx2y2 Ryd( 3d) 0.00448 0.65130 19 P 1 dz2 Ryd( 3d) 0.00448 0.65130 20 C 2 S Cor( 1S) 1.99942 -10.25528 21 C 2 S Val( 2S) 1.20601 -0.52903 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) 1.28200 -0.31707 25 C 2 px Ryd( 3p) 0.00146 0.48999 26 C 2 py Val( 2p) 1.28200 -0.31707 27 C 2 py Ryd( 3p) 0.00146 0.48999 28 C 2 pz Val( 2p) 1.28200 -0.31707 29 C 2 pz Ryd( 3p) 0.00146 0.48999 30 C 2 dxy Ryd( 3d) 0.00094 2.23932 31 C 2 dxz Ryd( 3d) 0.00094 2.23932 32 C 2 dyz Ryd( 3d) 0.00094 2.23932 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 -0.07627 36 H 3 S Ryd( 2S) 0.00056 0.49631 37 H 3 px Ryd( 2p) 0.00017 2.37130 38 H 3 py Ryd( 2p) 0.00017 2.37130 39 H 3 pz Ryd( 2p) 0.00014 2.35309 40 H 4 S Val( 1S) 0.70112 -0.07627 41 H 4 S Ryd( 2S) 0.00056 0.49631 42 H 4 px Ryd( 2p) 0.00014 2.35309 43 H 4 py Ryd( 2p) 0.00017 2.37130 44 H 4 pz Ryd( 2p) 0.00017 2.37130 45 H 5 S Val( 1S) 0.70112 -0.07627 46 H 5 S Ryd( 2S) 0.00056 0.49631 47 H 5 px Ryd( 2p) 0.00017 2.37130 48 H 5 py Ryd( 2p) 0.00014 2.35309 49 H 5 pz Ryd( 2p) 0.00017 2.37130 50 C 6 S Cor( 1S) 1.99942 -10.25528 51 C 6 S Val( 2S) 1.20601 -0.52903 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) 1.28200 -0.31707 55 C 6 px Ryd( 3p) 0.00146 0.48999 56 C 6 py Val( 2p) 1.28200 -0.31707 57 C 6 py Ryd( 3p) 0.00146 0.48999 58 C 6 pz Val( 2p) 1.28200 -0.31707 59 C 6 pz Ryd( 3p) 0.00146 0.48999 60 C 6 dxy Ryd( 3d) 0.00094 2.23932 61 C 6 dxz Ryd( 3d) 0.00094 2.23932 62 C 6 dyz Ryd( 3d) 0.00094 2.23932 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 -0.07627 66 H 7 S Ryd( 2S) 0.00056 0.49631 67 H 7 px Ryd( 2p) 0.00017 2.37130 68 H 7 py Ryd( 2p) 0.00014 2.35309 69 H 7 pz Ryd( 2p) 0.00017 2.37130 70 H 8 S Val( 1S) 0.70112 -0.07627 71 H 8 S Ryd( 2S) 0.00056 0.49631 72 H 8 px Ryd( 2p) 0.00017 2.37130 73 H 8 py Ryd( 2p) 0.00017 2.37130 74 H 8 pz Ryd( 2p) 0.00014 2.35309 75 H 9 S Val( 1S) 0.70112 -0.07627 76 H 9 S Ryd( 2S) 0.00056 0.49631 77 H 9 px Ryd( 2p) 0.00014 2.35309 78 H 9 py Ryd( 2p) 0.00017 2.37130 79 H 9 pz Ryd( 2p) 0.00017 2.37130 80 C 10 S Cor( 1S) 1.99942 -10.25528 81 C 10 S Val( 2S) 1.20601 -0.52903 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) 1.28200 -0.31707 85 C 10 px Ryd( 3p) 0.00146 0.48999 86 C 10 py Val( 2p) 1.28200 -0.31707 87 C 10 py Ryd( 3p) 0.00146 0.48999 88 C 10 pz Val( 2p) 1.28200 -0.31707 89 C 10 pz Ryd( 3p) 0.00146 0.48999 90 C 10 dxy Ryd( 3d) 0.00094 2.23932 91 C 10 dxz Ryd( 3d) 0.00094 2.23932 92 C 10 dyz Ryd( 3d) 0.00094 2.23932 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 -0.07627 96 H 11 S Ryd( 2S) 0.00056 0.49631 97 H 11 px Ryd( 2p) 0.00014 2.35309 98 H 11 py Ryd( 2p) 0.00017 2.37130 99 H 11 pz Ryd( 2p) 0.00017 2.37130 100 H 12 S Val( 1S) 0.70112 -0.07627 101 H 12 S Ryd( 2S) 0.00056 0.49631 102 H 12 px Ryd( 2p) 0.00017 2.37130 103 H 12 py Ryd( 2p) 0.00014 2.35309 104 H 12 pz Ryd( 2p) 0.00017 2.37130 105 H 13 S Val( 1S) 0.70112 -0.07627 106 H 13 S Ryd( 2S) 0.00056 0.49631 107 H 13 px Ryd( 2p) 0.00017 2.37130 108 H 13 py Ryd( 2p) 0.00017 2.37130 109 H 13 pz Ryd( 2p) 0.00014 2.35309 110 C 14 S Cor( 1S) 1.99942 -10.25528 111 C 14 S Val( 2S) 1.20601 -0.52903 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) 1.28200 -0.31707 115 C 14 px Ryd( 3p) 0.00146 0.48999 116 C 14 py Val( 2p) 1.28200 -0.31707 117 C 14 py Ryd( 3p) 0.00146 0.48999 118 C 14 pz Val( 2p) 1.28200 -0.31707 119 C 14 pz Ryd( 3p) 0.00146 0.48999 120 C 14 dxy Ryd( 3d) 0.00094 2.23932 121 C 14 dxz Ryd( 3d) 0.00094 2.23932 122 C 14 dyz Ryd( 3d) 0.00094 2.23932 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 -0.07627 126 H 15 S Ryd( 2S) 0.00056 0.49631 127 H 15 px Ryd( 2p) 0.00017 2.37130 128 H 15 py Ryd( 2p) 0.00017 2.37130 129 H 15 pz Ryd( 2p) 0.00014 2.35309 130 H 16 S Val( 1S) 0.70112 -0.07627 131 H 16 S Ryd( 2S) 0.00056 0.49631 132 H 16 px Ryd( 2p) 0.00014 2.35309 133 H 16 py Ryd( 2p) 0.00017 2.37130 134 H 16 pz Ryd( 2p) 0.00017 2.37130 135 H 17 S Val( 1S) 0.70112 -0.07627 136 H 17 S Ryd( 2S) 0.00056 0.49631 137 H 17 px Ryd( 2p) 0.00017 2.37130 138 H 17 py Ryd( 2p) 0.00014 2.35309 139 H 17 pz Ryd( 2p) 0.00017 2.37130 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 1.66706 9.99814 3.28813 0.04667 13.33294 C 2 -1.06026 1.99942 5.05202 0.00882 7.06026 H 3 0.29783 0.00000 0.70112 0.00104 0.70217 H 4 0.29783 0.00000 0.70112 0.00104 0.70217 H 5 0.29783 0.00000 0.70112 0.00104 0.70217 C 6 -1.06026 1.99942 5.05202 0.00882 7.06026 H 7 0.29783 0.00000 0.70112 0.00104 0.70217 H 8 0.29783 0.00000 0.70112 0.00104 0.70217 H 9 0.29783 0.00000 0.70112 0.00104 0.70217 C 10 -1.06026 1.99942 5.05202 0.00882 7.06026 H 11 0.29783 0.00000 0.70112 0.00104 0.70217 H 12 0.29783 0.00000 0.70112 0.00104 0.70217 H 13 0.29783 0.00000 0.70112 0.00104 0.70217 C 14 -1.06026 1.99942 5.05202 0.00882 7.06026 H 15 0.29783 0.00000 0.70112 0.00104 0.70217 H 16 0.29783 0.00000 0.70112 0.00104 0.70217 H 17 0.29783 0.00000 0.70112 0.00104 0.70217 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09450 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90550 ( 99.8110% of 50) Natural Rydberg Basis 0.09450 ( 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. (1.98030) BD ( 1) P 1 - C 2 ( 40.43%) 0.6358* 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. (1.98030) BD ( 1) P 1 - C 6 ( 40.43%) 0.6358* 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. (1.98030) BD ( 1) P 1 - C 10 ( 40.43%) 0.6358* 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. (1.98030) BD ( 1) P 1 - C 14 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 14 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 5. (1.98385) BD ( 1) C 2 - H 3 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 6. (1.98385) BD ( 1) C 2 - H 4 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 7. (1.98385) BD ( 1) C 2 - H 5 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 8. (1.98385) BD ( 1) C 6 - H 7 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 9. (1.98385) BD ( 1) C 6 - H 8 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 10. (1.98385) BD ( 1) C 6 - H 9 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 11. (1.98385) BD ( 1) C 10 - H 11 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 12. (1.98385) BD ( 1) C 10 - H 12 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 13. (1.98385) BD ( 1) C 10 - H 13 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 14. (1.98385) BD ( 1) C 14 - H 15 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 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 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 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 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 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%)d37.42( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -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%)d37.42( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -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%)d37.42( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -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. (0.00448) 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. (0.00448) RY*( 5) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 31. (0.00204) RY*( 6) P 1 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (0.00048) RY*( 7) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.1211 0.0000 0.0000 0.0000 0.0000 33. (0.00048) RY*( 8) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 34. (0.00048) RY*( 9) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 0.0000 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00114) RY*( 1) C 2 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0961 0.0961 0.0961 0.0000 0.0000 37. (0.00094) RY*( 2) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1433 0.0021 38. (0.00094) RY*( 3) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 -0.1047 0.0021 -0.1433 39. (0.00016) RY*( 4) C 2 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 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( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 43. (0.00001) RY*( 8) C 2 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 44. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 45. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 46. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.0989 -0.1670 47. (0.00007) RY*( 2) H 3 s( 4.57%)p20.88( 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1670 -0.0989 -0.0989 51. (0.00007) RY*( 2) H 4 s( 4.57%)p20.88( 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.1670 -0.0989 55. (0.00007) RY*( 2) H 5 s( 4.57%)p20.88( 95.43%) 56. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 58. (0.00114) RY*( 1) C 6 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0961 -0.0961 -0.0961 0.0000 0.0000 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1433 -0.0021 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 0.1047 0.0021 -0.1433 61. (0.00016) RY*( 4) C 6 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 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( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 65. (0.00001) RY*( 8) C 6 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 66. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 67. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 68. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.1670 -0.0989 69. (0.00007) RY*( 2) H 7 s( 4.57%)p20.88( 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.0989 -0.1670 73. (0.00007) RY*( 2) H 8 s( 4.57%)p20.88( 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1670 0.0989 -0.0989 77. (0.00007) RY*( 2) H 9 s( 4.57%)p20.88( 95.43%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00114) RY*( 1) C 10 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0961 0.0961 -0.0961 0.0000 0.0000 81. (0.00094) RY*( 2) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1433 0.0021 82. (0.00094) RY*( 3) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 -0.1047 -0.0021 0.1433 83. (0.00016) RY*( 4) C 10 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 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( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 87. (0.00001) RY*( 8) C 10 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 88. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 89. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 90. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1670 -0.0989 0.0989 91. (0.00007) RY*( 2) H 11 s( 4.57%)p20.88( 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.1670 0.0989 95. (0.00007) RY*( 2) H 12 s( 4.57%)p20.88( 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.0989 0.1670 99. (0.00007) RY*( 2) H 13 s( 4.57%)p20.88( 95.43%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 102. (0.00114) RY*( 1) C 14 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0961 -0.0961 0.0961 0.0000 0.0000 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1433 -0.0021 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 0.1047 -0.0021 0.1433 105. (0.00016) RY*( 4) C 14 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 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( 5.16%)p 1.30( 6.71%)d17.06( 88.12%) 109. (0.00001) RY*( 8) C 14 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 110. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 111. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 1.93%)d50.87( 98.07%) 112. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.0989 0.1670 113. (0.00007) RY*( 2) H 15 s( 4.57%)p20.88( 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1670 0.0989 0.0989 117. (0.00007) RY*( 2) H 16 s( 4.57%)p20.88( 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.1670 0.0989 121. (0.00007) RY*( 2) H 17 s( 4.57%)p20.88( 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%) -0.6358* 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%) -0.6358* 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%) -0.6358* 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%) -0.6358* C 14 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 128. (0.00439) BD*( 1) C 2 - H 3 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 129. (0.00439) BD*( 1) C 2 - H 4 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 130. (0.00439) BD*( 1) C 2 - H 5 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 131. (0.00439) BD*( 1) C 6 - H 7 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 132. (0.00439) BD*( 1) C 6 - H 8 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 133. (0.00439) BD*( 1) C 6 - H 9 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 134. (0.00439) BD*( 1) C 10 - H 11 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 135. (0.00439) BD*( 1) C 10 - H 12 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 136. (0.00439) BD*( 1) C 10 - H 13 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 137. (0.00439) BD*( 1) C 14 - H 15 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -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 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 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 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 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 3 124.8 45.0 123.8 45.0 1.0 -- -- -- 6. BD ( 1) C 2 - H 4 54.5 134.5 54.0 133.4 1.0 -- -- -- 7. BD ( 1) C 2 - H 5 54.5 315.5 54.0 316.6 1.0 -- -- -- 8. BD ( 1) C 6 - H 7 54.5 135.5 54.0 136.6 1.0 -- -- -- 9. BD ( 1) C 6 - H 8 124.8 225.0 123.8 225.0 1.0 -- -- -- 10. BD ( 1) C 6 - H 9 54.5 314.5 54.0 313.4 1.0 -- -- -- 11. BD ( 1) C 10 - H 11 125.5 45.5 126.0 46.6 1.0 -- -- -- 12. BD ( 1) C 10 - H 12 125.5 224.5 126.0 223.4 1.0 -- -- -- 13. BD ( 1) C 10 - H 13 55.2 135.0 56.2 135.0 1.0 -- -- -- 14. BD ( 1) C 14 - H 15 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 /128. BD*( 1) C 2 - H 3 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /134. BD*( 1) C 10 - H 11 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /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 /130. BD*( 1) C 2 - H 5 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /133. BD*( 1) C 6 - H 9 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /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 /129. BD*( 1) C 2 - H 4 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /131. BD*( 1) C 6 - H 7 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /136. BD*( 1) C 10 - H 13 1.20 1.06 0.032 5. BD ( 1) C 2 - H 3 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 6. BD ( 1) C 2 - H 4 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 7. BD ( 1) C 2 - H 5 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 8. BD ( 1) C 6 - H 7 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 9. BD ( 1) C 6 - H 8 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 10. BD ( 1) C 6 - H 9 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 11. BD ( 1) C 10 - H 11 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 12. BD ( 1) C 10 - H 12 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 13. BD ( 1) C 10 - H 13 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 14. BD ( 1) C 14 - H 15 /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 1.98030 -0.78613 125(g),126(g),127(g),132(v) 135(v),138(v) 2. BD ( 1) P 1 - C 6 1.98030 -0.78613 124(g),126(g),127(g),128(v) 134(v),139(v) 3. BD ( 1) P 1 - C 10 1.98030 -0.78613 124(g),125(g),127(g),130(v) 133(v),137(v) 4. BD ( 1) P 1 - C 14 1.98030 -0.78613 124(g),125(g),126(g),129(v) 131(v),136(v) 5. BD ( 1) C 2 - H 3 1.98385 -0.69146 125(v) 6. BD ( 1) C 2 - H 4 1.98385 -0.69146 127(v) 7. BD ( 1) C 2 - H 5 1.98385 -0.69146 126(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 -76.49162 18. CR ( 2) P 1 1.99865 -7.46628 124(g),125(g),126(g),127(g) 19. CR ( 3) P 1 1.99983 -4.96019 20. CR ( 4) P 1 1.99983 -4.96019 21. CR ( 5) P 1 1.99983 -4.96019 22. CR ( 1) C 2 1.99942 -10.25527 46(v),50(v),54(v) 23. CR ( 1) C 6 1.99942 -10.25527 68(v),72(v),76(v) 24. CR ( 1) C 10 1.99942 -10.25527 90(v),94(v),98(v) 25. CR ( 1) C 14 1.99942 -10.25527 112(v),116(v),120(v) 26. RY*( 1) P 1 0.00546 0.85501 27. RY*( 2) P 1 0.00546 0.85501 28. RY*( 3) P 1 0.00546 0.85501 29. RY*( 4) P 1 0.00448 0.65130 30. RY*( 5) P 1 0.00448 0.65130 31. RY*( 6) P 1 0.00204 0.50086 32. RY*( 7) P 1 0.00048 0.22988 33. RY*( 8) P 1 0.00048 0.22988 34. RY*( 9) P 1 0.00048 0.22988 35. RY*( 10) P 1 0.00000 3.25254 36. RY*( 1) C 2 0.00114 0.96568 37. RY*( 2) C 2 0.00094 0.65364 38. RY*( 3) C 2 0.00094 0.65364 39. RY*( 4) C 2 0.00016 0.83832 40. RY*( 5) C 2 0.00001 4.05532 41. RY*( 6) C 2 0.00001 2.03304 42. RY*( 7) C 2 0.00001 2.04851 43. RY*( 8) C 2 0.00001 2.05968 44. RY*( 9) C 2 0.00001 1.74779 45. RY*( 10) C 2 0.00001 1.74775 46. RY*( 1) H 3 0.00059 0.56860 47. RY*( 2) H 3 0.00007 2.06275 48. RY*( 3) H 3 0.00005 2.14036 49. RY*( 4) H 3 0.00000 2.81554 50. RY*( 1) H 4 0.00059 0.56860 51. RY*( 2) H 4 0.00007 2.06275 52. RY*( 3) H 4 0.00005 2.14036 53. RY*( 4) H 4 0.00000 2.81554 54. RY*( 1) H 5 0.00059 0.56860 55. RY*( 2) H 5 0.00007 2.06275 56. RY*( 3) H 5 0.00005 2.14036 57. RY*( 4) H 5 0.00000 2.81554 58. RY*( 1) C 6 0.00114 0.96568 59. RY*( 2) C 6 0.00094 0.65364 60. RY*( 3) C 6 0.00094 0.65364 61. RY*( 4) C 6 0.00016 0.83832 62. RY*( 5) C 6 0.00001 4.05532 63. RY*( 6) C 6 0.00001 2.03304 64. RY*( 7) C 6 0.00001 2.04851 65. RY*( 8) C 6 0.00001 2.05968 66. RY*( 9) C 6 0.00001 1.74779 67. RY*( 10) C 6 0.00001 1.74775 68. RY*( 1) H 7 0.00059 0.56860 69. RY*( 2) H 7 0.00007 2.06275 70. RY*( 3) H 7 0.00005 2.14036 71. RY*( 4) H 7 0.00000 2.81554 72. RY*( 1) H 8 0.00059 0.56860 73. RY*( 2) H 8 0.00007 2.06275 74. RY*( 3) H 8 0.00005 2.14036 75. RY*( 4) H 8 0.00000 2.81554 76. RY*( 1) H 9 0.00059 0.56860 77. RY*( 2) H 9 0.00007 2.06275 78. RY*( 3) H 9 0.00005 2.14036 79. RY*( 4) H 9 0.00000 2.81554 80. RY*( 1) C 10 0.00114 0.96568 81. RY*( 2) C 10 0.00094 0.65364 82. RY*( 3) C 10 0.00094 0.65364 83. RY*( 4) C 10 0.00016 0.83832 84. RY*( 5) C 10 0.00001 4.05532 85. RY*( 6) C 10 0.00001 2.03304 86. RY*( 7) C 10 0.00001 2.04851 87. RY*( 8) C 10 0.00001 2.05968 88. RY*( 9) C 10 0.00001 1.74779 89. RY*( 10) C 10 0.00001 1.74775 90. RY*( 1) H 11 0.00059 0.56860 91. RY*( 2) H 11 0.00007 2.06275 92. RY*( 3) H 11 0.00005 2.14036 93. RY*( 4) H 11 0.00000 2.81554 94. RY*( 1) H 12 0.00059 0.56860 95. RY*( 2) H 12 0.00007 2.06275 96. RY*( 3) H 12 0.00005 2.14036 97. RY*( 4) H 12 0.00000 2.81554 98. RY*( 1) H 13 0.00059 0.56860 99. RY*( 2) H 13 0.00007 2.06275 100. RY*( 3) H 13 0.00005 2.14036 101. RY*( 4) H 13 0.00000 2.81554 102. RY*( 1) C 14 0.00114 0.96568 103. RY*( 2) C 14 0.00094 0.65364 104. RY*( 3) C 14 0.00094 0.65364 105. RY*( 4) C 14 0.00016 0.83832 106. RY*( 5) C 14 0.00001 4.05532 107. RY*( 6) C 14 0.00001 2.03304 108. RY*( 7) C 14 0.00001 2.04851 109. RY*( 8) C 14 0.00001 2.05968 110. RY*( 9) C 14 0.00001 1.74779 111. RY*( 10) C 14 0.00001 1.74775 112. RY*( 1) H 15 0.00059 0.56860 113. RY*( 2) H 15 0.00007 2.06275 114. RY*( 3) H 15 0.00005 2.14036 115. RY*( 4) H 15 0.00000 2.81554 116. RY*( 1) H 16 0.00059 0.56860 117. RY*( 2) H 16 0.00007 2.06275 118. RY*( 3) H 16 0.00005 2.14036 119. RY*( 4) H 16 0.00000 2.81554 120. RY*( 1) H 17 0.00059 0.56860 121. RY*( 2) H 17 0.00007 2.06275 122. RY*( 3) H 17 0.00005 2.14036 123. RY*( 4) H 17 0.00000 2.81554 124. BD*( 1) P 1 - C 2 0.04345 0.03227 125. BD*( 1) P 1 - C 6 0.04345 0.03227 126. BD*( 1) P 1 - C 10 0.04345 0.03227 127. BD*( 1) P 1 - C 14 0.04345 0.03227 128. BD*( 1) C 2 - H 3 0.00439 0.27754 129. BD*( 1) C 2 - H 4 0.00439 0.27754 130. BD*( 1) C 2 - H 5 0.00439 0.27754 131. BD*( 1) C 6 - H 7 0.00439 0.27754 132. BD*( 1) C 6 - H 8 0.00439 0.27754 133. BD*( 1) C 6 - H 9 0.00439 0.27754 134. BD*( 1) C 10 - H 11 0.00439 0.27754 135. BD*( 1) C 10 - H 12 0.00439 0.27754 136. BD*( 1) C 10 - H 13 0.00439 0.27754 137. BD*( 1) C 14 - H 15 0.00439 0.27754 138. BD*( 1) C 14 - H 16 0.00439 0.27754 139. BD*( 1) C 14 - H 17 0.00439 0.27754 ------------------------------- 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 --- -0.0018 0.0026 0.0032 25.3789 25.3789 25.3789 Low frequencies --- 161.5279 195.9707 195.9707 Diagonal vibrational polarizability: 3.5291912 3.5291912 3.5291912 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 -- 161.5279 195.9705 195.9705 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0155 0.0232 0.0232 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 -0.02 3 1 0.20 -0.20 0.00 -0.30 0.30 0.00 0.03 -0.02 -0.04 4 1 0.00 0.20 -0.20 -0.02 -0.28 0.28 0.02 0.04 -0.04 5 1 -0.20 0.00 0.20 0.28 0.02 -0.28 0.00 0.02 0.00 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.02 7 1 0.20 0.00 0.20 0.28 0.02 0.29 0.00 0.02 0.01 8 1 -0.20 0.20 0.00 -0.30 0.30 0.00 0.02 -0.01 0.04 9 1 0.00 -0.20 -0.20 -0.02 -0.28 -0.28 0.02 0.03 0.03 10 6 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.00 11 1 0.00 0.20 0.20 0.02 0.00 0.00 -0.02 0.28 0.28 12 1 0.20 0.00 -0.20 0.03 -0.02 -0.04 0.27 -0.02 -0.28 13 1 -0.20 -0.20 0.00 -0.02 -0.02 -0.04 -0.30 -0.30 0.00 14 6 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 15 1 0.20 0.20 0.00 -0.02 -0.02 0.04 -0.30 -0.30 0.00 16 1 0.00 -0.20 0.20 0.02 0.00 0.00 -0.02 0.28 -0.29 17 1 -0.20 0.00 -0.20 0.04 -0.02 0.04 0.28 -0.02 0.28 4 5 6 T1 E E Frequencies -- 195.9705 223.1152 223.1152 Red. masses -- 1.0255 2.3418 2.3418 Frc consts -- 0.0232 0.0687 0.0687 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 -0.07 -0.07 0.14 -0.12 0.12 0.00 3 1 -0.19 0.19 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 4 1 0.03 -0.22 0.21 -0.15 -0.15 0.15 -0.25 0.08 -0.09 5 1 0.22 -0.03 -0.21 -0.15 -0.15 0.15 -0.09 0.25 0.09 6 6 -0.01 0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 7 1 -0.21 0.03 -0.21 0.15 0.15 0.15 0.09 -0.25 0.09 8 1 0.18 -0.18 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 9 1 -0.03 0.21 0.21 0.15 0.15 0.15 0.25 -0.08 -0.09 10 6 0.01 0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 11 1 0.03 0.22 0.22 0.15 -0.15 -0.15 0.25 0.08 0.09 12 1 0.22 0.03 -0.22 0.15 -0.15 -0.15 0.09 0.25 -0.09 13 1 -0.19 -0.19 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 14 6 -0.01 -0.01 0.00 -0.07 0.07 -0.14 -0.12 -0.12 0.00 15 1 0.18 0.18 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 16 1 -0.03 -0.21 0.20 -0.15 0.15 -0.15 -0.25 -0.08 0.09 17 1 -0.21 -0.03 -0.20 -0.15 0.15 -0.15 -0.09 -0.25 -0.09 7 8 9 T2 T2 T2 Frequencies -- 271.0883 271.0883 271.0883 Red. masses -- 2.4778 2.4778 2.4778 Frc consts -- 0.1073 0.1073 0.1073 IR Inten -- 1.7732 1.7732 1.7732 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.01 0.13 0.09 0.09 -0.01 -0.09 0.09 0.00 2 6 0.10 0.10 -0.04 0.02 0.02 0.14 0.11 -0.11 0.00 3 1 0.01 0.01 -0.23 0.10 0.10 0.29 0.18 -0.18 0.00 4 1 0.19 0.19 -0.05 -0.06 -0.06 0.15 0.31 -0.04 0.14 5 1 0.19 0.19 -0.05 -0.06 -0.06 0.15 0.04 -0.31 -0.14 6 6 -0.10 -0.10 -0.06 0.04 0.04 -0.13 0.11 -0.11 0.00 7 1 -0.20 -0.20 -0.07 -0.02 -0.02 -0.14 0.04 -0.31 0.14 8 1 0.01 0.01 -0.27 0.10 0.10 -0.25 0.18 -0.18 0.00 9 1 -0.20 -0.20 -0.07 -0.03 -0.02 -0.14 0.31 -0.04 -0.14 10 6 0.09 -0.11 -0.05 -0.11 -0.10 0.00 -0.03 0.03 -0.14 11 1 0.17 -0.20 -0.07 -0.33 -0.03 -0.13 0.04 -0.04 -0.14 12 1 0.19 -0.22 -0.05 -0.06 -0.30 0.14 0.04 -0.04 -0.14 13 1 -0.01 -0.02 -0.25 -0.18 -0.18 0.02 -0.10 0.10 -0.27 14 6 -0.11 0.09 -0.05 -0.10 -0.11 0.00 -0.03 0.03 0.14 15 1 -0.02 -0.01 -0.25 -0.18 -0.18 0.02 -0.10 0.10 0.27 16 1 -0.22 0.19 -0.05 -0.30 -0.06 0.14 0.04 -0.04 0.14 17 1 -0.20 0.17 -0.07 -0.03 -0.33 -0.13 0.04 -0.04 0.14 10 11 12 A1 T2 T2 Frequencies -- 614.4781 756.3491 756.3491 Red. masses -- 3.9100 3.5895 3.5895 Frc consts -- 0.8698 1.2099 1.2099 IR Inten -- 0.0000 4.2765 4.2765 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.12 0.12 0.04 0.13 -0.13 -0.01 2 6 -0.15 -0.15 -0.15 -0.17 -0.17 -0.19 0.04 -0.03 0.00 3 1 -0.14 -0.14 -0.14 -0.12 -0.12 -0.10 -0.05 0.08 0.02 4 1 -0.14 -0.14 -0.14 -0.22 -0.23 -0.18 -0.18 -0.09 -0.15 5 1 -0.14 -0.14 -0.14 -0.23 -0.21 -0.18 0.09 0.18 0.16 6 6 0.15 0.15 -0.15 -0.11 -0.11 0.16 0.03 -0.04 0.01 7 1 0.14 0.14 -0.14 -0.22 -0.20 0.14 0.09 0.18 -0.15 8 1 0.14 0.14 -0.14 -0.02 -0.02 -0.03 -0.08 0.05 0.02 9 1 0.14 0.14 -0.14 -0.21 -0.22 0.14 -0.19 -0.09 0.16 10 6 0.15 -0.15 0.15 0.00 0.07 -0.02 -0.13 0.13 -0.17 11 1 0.14 -0.14 0.14 -0.19 0.09 -0.18 -0.22 0.23 -0.16 12 1 0.14 -0.14 0.14 0.09 -0.17 0.13 -0.23 0.21 -0.16 13 1 0.14 -0.14 0.14 -0.12 -0.01 -0.07 -0.06 0.06 -0.02 14 6 -0.15 0.15 0.15 0.06 0.01 -0.02 -0.15 0.15 0.18 15 1 -0.14 0.14 0.14 -0.01 -0.12 -0.06 -0.09 0.09 0.05 16 1 -0.14 0.14 0.14 -0.18 0.09 0.13 -0.22 0.23 0.17 17 1 -0.14 0.14 0.14 0.09 -0.18 -0.17 -0.23 0.22 0.17 13 14 15 T2 T1 T1 Frequencies -- 756.3491 823.8889 823.8889 Red. masses -- 3.5895 1.1711 1.1711 Frc consts -- 1.2099 0.4684 0.4684 IR Inten -- 4.2765 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.04 0.17 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.09 -0.09 -0.03 0.03 0.03 -0.06 0.03 -0.03 0.00 3 1 -0.21 -0.20 -0.27 0.22 0.22 0.34 -0.06 0.08 0.01 4 1 0.02 0.04 -0.07 -0.16 -0.22 0.00 -0.18 -0.08 -0.15 5 1 0.05 0.04 -0.05 -0.22 -0.18 -0.01 0.06 0.17 0.15 6 6 0.16 0.15 -0.11 0.03 0.03 0.06 0.03 -0.03 0.00 7 1 0.06 0.08 -0.14 -0.22 -0.18 0.01 0.06 0.16 -0.15 8 1 0.24 0.24 -0.28 0.22 0.22 -0.34 -0.06 0.08 -0.01 9 1 0.06 0.05 -0.12 -0.16 -0.22 0.00 -0.17 -0.08 0.15 10 6 -0.14 0.12 -0.08 -0.03 -0.03 0.00 -0.03 0.03 0.06 11 1 0.01 0.00 -0.07 0.16 -0.06 0.15 0.17 -0.22 0.00 12 1 -0.04 0.08 -0.14 -0.08 0.18 -0.15 0.22 -0.17 0.00 13 1 -0.21 0.24 -0.28 0.08 0.06 0.01 -0.22 0.22 -0.34 14 6 0.11 -0.12 -0.06 -0.03 -0.03 0.00 -0.03 0.03 -0.06 15 1 0.23 -0.20 -0.27 0.08 0.06 -0.01 -0.22 0.22 0.34 16 1 0.05 -0.01 -0.12 0.16 -0.06 -0.15 0.18 -0.22 -0.01 17 1 -0.03 0.03 -0.05 -0.08 0.18 0.15 0.22 -0.16 0.01 16 17 18 T1 E E Frequencies -- 823.8889 973.4973 973.4973 Red. masses -- 1.1711 1.2986 1.2986 Frc consts -- 0.4684 0.7251 0.7251 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.04 0.00 -0.06 0.06 0.00 -0.03 -0.03 0.07 3 1 -0.11 0.11 0.00 0.10 -0.10 0.00 -0.19 -0.19 -0.26 4 1 -0.24 -0.11 -0.20 0.23 0.12 0.22 0.13 0.18 0.01 5 1 0.11 0.24 0.20 -0.12 -0.23 -0.22 0.18 0.13 0.01 6 6 -0.04 0.04 0.00 0.06 -0.06 0.00 0.03 0.03 0.07 7 1 -0.11 -0.24 0.21 0.12 0.23 -0.22 -0.18 -0.13 0.01 8 1 0.11 -0.11 0.00 -0.10 0.10 0.00 0.19 0.19 -0.26 9 1 0.24 0.11 -0.21 -0.23 -0.12 0.22 -0.13 -0.18 0.01 10 6 0.04 0.04 0.00 0.06 0.06 0.00 0.03 -0.03 -0.07 11 1 -0.24 0.11 -0.21 -0.23 0.12 -0.22 -0.13 0.18 -0.01 12 1 0.11 -0.24 0.21 0.12 -0.23 0.22 -0.18 0.13 -0.01 13 1 -0.10 -0.11 0.00 -0.10 -0.10 0.00 0.19 -0.19 0.26 14 6 -0.04 -0.04 0.00 -0.06 -0.06 0.00 -0.03 0.03 -0.07 15 1 0.11 0.10 0.00 0.10 0.10 0.00 -0.19 0.19 0.26 16 1 0.24 -0.11 -0.21 0.23 -0.12 -0.22 0.13 -0.18 -0.01 17 1 -0.11 0.24 0.21 -0.12 0.23 0.22 0.18 -0.13 -0.01 19 20 21 T2 T2 T2 Frequencies -- 1013.3814 1013.3814 1013.3814 Red. masses -- 1.5928 1.5928 1.5928 Frc consts -- 0.9637 0.9637 0.9637 IR Inten -- 77.7125 77.7125 77.7125 Atom AN X Y Z X Y Z X Y Z 1 15 -0.07 0.07 0.00 -0.03 -0.02 0.09 0.06 0.06 0.04 2 6 0.07 -0.07 0.00 0.04 0.03 -0.08 -0.03 -0.03 0.00 3 1 -0.15 0.14 -0.01 0.21 0.22 0.29 -0.08 -0.08 -0.10 4 1 -0.26 -0.12 -0.27 -0.17 -0.24 0.00 0.00 0.02 -0.03 5 1 0.13 0.27 0.27 -0.23 -0.15 0.01 0.02 0.00 -0.03 6 6 0.07 -0.07 0.00 0.00 -0.01 -0.06 -0.04 -0.05 -0.06 7 1 0.12 0.26 -0.27 0.15 0.12 -0.03 0.19 0.11 0.02 8 1 -0.14 0.14 -0.01 -0.10 -0.09 0.13 -0.21 -0.21 0.28 9 1 -0.27 -0.13 0.27 0.11 0.15 -0.01 0.11 0.18 0.02 10 6 0.04 -0.04 -0.03 0.05 0.01 -0.07 -0.06 -0.08 -0.03 11 1 -0.05 0.11 0.03 -0.24 0.24 -0.11 0.19 -0.03 0.24 12 1 -0.11 0.06 0.03 -0.15 0.03 0.10 -0.20 0.30 -0.25 13 1 0.15 -0.15 0.20 0.10 -0.21 0.22 0.20 0.06 0.09 14 6 0.04 -0.04 0.03 0.01 0.05 -0.07 -0.07 -0.06 -0.03 15 1 0.16 -0.16 -0.21 -0.21 0.10 0.21 0.07 0.19 0.09 16 1 -0.06 0.12 -0.03 0.03 -0.14 0.09 0.30 -0.20 -0.25 17 1 -0.12 0.06 -0.03 0.24 -0.24 -0.11 -0.04 0.19 0.24 22 23 24 T2 T2 T2 Frequencies -- 1361.9588 1361.9588 1361.9588 Red. masses -- 1.2055 1.2055 1.2055 Frc consts -- 1.3174 1.3174 1.3174 IR Inten -- 21.0340 21.0340 21.0340 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 0.06 0.06 0.05 0.00 -0.01 0.00 0.03 0.03 0.04 3 1 -0.15 -0.15 -0.36 -0.01 0.02 0.02 -0.10 -0.10 -0.22 4 1 -0.36 -0.16 -0.15 0.02 0.01 0.00 -0.22 -0.08 -0.11 5 1 -0.16 -0.36 -0.15 0.00 0.01 0.02 -0.08 -0.22 -0.11 6 6 0.05 0.05 -0.05 0.00 0.00 0.00 -0.04 -0.04 0.04 7 1 -0.15 -0.33 0.13 -0.01 0.00 -0.01 0.10 0.27 -0.13 8 1 -0.14 -0.14 0.33 -0.02 0.02 0.00 0.12 0.12 -0.26 9 1 -0.33 -0.15 0.13 0.00 0.01 0.01 0.27 0.10 -0.12 10 6 0.01 0.00 0.00 0.05 -0.05 0.05 0.04 -0.04 0.04 11 1 -0.02 0.00 -0.02 -0.34 0.16 -0.14 -0.26 0.10 -0.12 12 1 -0.02 0.03 0.00 -0.16 0.34 -0.14 -0.10 0.26 -0.12 13 1 -0.03 -0.01 -0.02 -0.14 0.14 -0.34 -0.11 0.11 -0.25 14 6 0.00 0.00 0.00 0.06 -0.06 -0.05 -0.04 0.04 0.04 15 1 -0.02 -0.02 -0.01 -0.15 0.15 0.35 0.10 -0.10 -0.23 16 1 0.01 -0.01 0.01 -0.35 0.16 0.14 0.23 -0.09 -0.11 17 1 -0.01 0.00 -0.01 -0.16 0.35 0.14 0.09 -0.23 -0.11 25 26 27 A1 T1 T1 Frequencies -- 1389.1189 1454.2865 1454.2865 Red. masses -- 1.1845 1.0489 1.0489 Frc consts -- 1.3466 1.3071 1.3071 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.04 0.04 0.02 0.00 -0.03 0.00 0.02 -0.02 3 1 -0.11 -0.11 -0.24 -0.17 0.04 -0.16 0.11 -0.20 -0.11 4 1 -0.24 -0.11 -0.11 0.14 -0.12 0.22 -0.03 -0.24 0.22 5 1 -0.11 -0.24 -0.11 -0.27 0.02 0.28 -0.03 0.14 0.13 6 6 -0.04 -0.04 0.04 0.02 0.00 0.03 0.00 0.02 0.02 7 1 0.11 0.24 -0.11 -0.26 0.03 -0.28 -0.03 0.14 -0.14 8 1 0.11 0.11 -0.24 -0.16 0.04 0.16 0.10 -0.19 0.11 9 1 0.24 0.11 -0.11 0.14 -0.12 -0.23 -0.02 -0.24 -0.22 10 6 -0.04 0.04 -0.04 -0.02 0.00 0.02 0.00 -0.02 -0.03 11 1 0.24 -0.11 0.11 -0.14 -0.03 -0.14 0.02 0.27 0.28 12 1 0.11 -0.24 0.11 0.24 -0.02 -0.22 -0.12 -0.14 0.22 13 1 0.11 -0.11 0.24 0.19 0.10 0.11 0.04 0.17 -0.16 14 6 0.04 -0.04 -0.04 -0.02 0.00 -0.02 0.00 -0.02 0.03 15 1 -0.11 0.11 0.24 0.19 0.11 -0.11 0.04 0.16 0.16 16 1 -0.24 0.11 0.11 -0.14 -0.03 0.13 0.03 0.26 -0.28 17 1 -0.11 0.24 0.11 0.24 -0.03 0.22 -0.12 -0.14 -0.23 28 29 30 T1 E E Frequencies -- 1454.2865 1461.7525 1461.7525 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3071 1.3132 1.3132 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 -0.02 0.02 0.00 0.01 0.01 -0.02 3 1 -0.25 0.25 0.00 0.26 -0.25 0.00 -0.06 -0.07 -0.17 4 1 0.14 0.18 -0.07 -0.14 -0.18 0.07 0.08 -0.19 0.25 5 1 -0.18 -0.14 0.07 0.19 0.14 -0.07 -0.19 0.08 0.25 6 6 -0.02 0.02 0.00 0.02 -0.02 0.00 -0.01 -0.01 -0.02 7 1 0.18 0.14 0.08 -0.19 -0.14 -0.07 0.19 -0.08 0.25 8 1 0.26 -0.26 0.00 -0.26 0.25 0.00 0.06 0.07 -0.17 9 1 -0.14 -0.18 -0.08 0.14 0.18 0.07 -0.08 0.19 0.25 10 6 0.02 0.02 0.00 0.02 0.02 0.00 -0.01 0.01 0.02 11 1 0.14 -0.18 -0.07 0.14 -0.18 -0.07 -0.08 -0.19 -0.25 12 1 -0.19 0.14 0.08 -0.19 0.14 0.07 0.19 0.08 -0.25 13 1 -0.26 -0.26 0.00 -0.26 -0.25 0.00 0.06 -0.07 0.17 14 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.01 -0.01 0.02 15 1 0.26 0.26 0.00 0.26 0.25 0.00 -0.06 0.07 0.17 16 1 -0.14 0.18 -0.08 -0.14 0.18 -0.07 0.08 0.19 -0.25 17 1 0.18 -0.14 0.07 0.19 -0.14 0.07 -0.19 -0.08 -0.25 31 32 33 T2 T2 T2 Frequencies -- 1481.2282 1481.2282 1481.2282 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3457 1.3457 1.3457 IR Inten -- 25.5208 25.5208 25.5208 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 -0.02 0.02 0.00 0.00 -0.01 0.02 0.01 0.01 -0.02 3 1 0.31 -0.31 0.00 0.02 0.06 0.11 -0.08 -0.07 -0.18 4 1 -0.19 -0.22 0.07 -0.06 0.14 -0.19 0.08 -0.18 0.25 5 1 0.23 0.18 -0.09 0.11 -0.09 -0.18 -0.19 0.07 0.25 6 6 -0.02 0.02 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 7 1 0.24 0.18 0.10 0.11 -0.09 0.18 0.18 -0.08 0.24 8 1 0.31 -0.30 -0.01 0.03 0.06 -0.11 0.07 0.08 -0.18 9 1 -0.19 -0.22 -0.06 -0.06 0.14 0.19 -0.07 0.19 0.25 10 6 -0.01 0.00 0.02 -0.02 -0.02 0.00 0.01 -0.01 -0.02 11 1 -0.08 -0.11 -0.18 -0.18 0.24 0.09 0.08 0.19 0.25 12 1 0.13 0.06 -0.18 0.22 -0.19 -0.07 -0.19 -0.08 0.25 13 1 0.06 -0.02 0.10 0.30 0.31 -0.01 -0.08 0.07 -0.18 14 6 -0.01 0.00 -0.02 -0.02 -0.02 0.00 -0.01 0.01 -0.02 15 1 0.06 -0.03 -0.11 0.31 0.31 0.00 0.07 -0.08 -0.18 16 1 -0.09 -0.11 0.18 -0.18 0.23 -0.09 -0.07 -0.19 0.25 17 1 0.14 0.06 0.19 0.22 -0.19 0.07 0.18 0.08 0.24 34 35 36 T2 T2 T2 Frequencies -- 3063.2177 3063.2177 3063.2177 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7113 5.7113 5.7113 IR Inten -- 4.8816 4.8816 4.8816 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 -0.01 -0.01 3 1 -0.03 -0.03 0.03 -0.24 -0.24 0.24 0.16 0.16 -0.16 4 1 0.03 -0.03 -0.03 0.25 -0.24 -0.24 -0.15 0.15 0.15 5 1 -0.03 0.03 -0.03 -0.24 0.25 -0.24 0.15 -0.15 0.15 6 6 0.00 0.00 0.00 0.02 0.02 -0.02 0.02 0.02 -0.01 7 1 -0.02 0.02 0.02 -0.23 0.23 0.23 -0.18 0.18 0.18 8 1 -0.02 -0.02 -0.02 -0.22 -0.22 -0.23 -0.18 -0.18 -0.18 9 1 0.03 -0.03 0.03 0.23 -0.22 0.22 0.18 -0.18 0.18 10 6 0.02 -0.02 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 11 1 0.24 0.24 -0.24 -0.02 -0.02 0.02 -0.16 -0.16 0.16 12 1 -0.24 -0.24 -0.24 0.02 0.02 0.02 0.16 0.16 0.16 13 1 -0.23 0.23 0.24 0.02 -0.02 -0.02 0.16 -0.16 -0.17 14 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 15 1 -0.23 0.23 -0.23 0.03 -0.03 0.04 -0.17 0.17 -0.17 16 1 0.24 0.23 0.23 -0.03 -0.03 -0.03 0.17 0.17 0.17 17 1 -0.23 -0.23 0.23 0.04 0.04 -0.04 -0.17 -0.17 0.17 37 38 39 A1 E E Frequencies -- 3065.3374 3156.5416 3156.5416 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7205 6.4916 6.4916 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.03 -0.03 0.00 0.02 0.02 -0.04 3 1 -0.17 -0.17 0.17 0.01 -0.01 0.00 -0.24 -0.24 0.23 4 1 0.17 -0.17 -0.17 -0.20 0.20 0.21 -0.12 0.12 0.11 5 1 -0.17 0.17 -0.17 -0.20 0.20 -0.21 0.12 -0.12 0.11 6 6 -0.01 -0.01 0.01 -0.03 0.03 0.00 -0.02 -0.02 -0.04 7 1 0.17 -0.17 -0.17 0.20 -0.20 -0.21 -0.12 0.12 0.11 8 1 0.17 0.17 0.17 -0.01 0.01 0.00 0.24 0.24 0.23 9 1 -0.17 0.17 -0.17 0.20 -0.20 0.21 0.12 -0.12 0.11 10 6 -0.01 0.01 -0.01 -0.03 -0.03 0.00 -0.02 0.02 0.04 11 1 -0.17 -0.17 0.17 0.20 0.20 -0.21 0.12 0.12 -0.11 12 1 0.17 0.17 0.17 0.20 0.20 0.21 -0.12 -0.12 -0.11 13 1 0.17 -0.17 -0.17 -0.01 -0.01 0.00 0.24 -0.24 -0.23 14 6 0.01 -0.01 -0.01 0.03 0.03 0.00 0.02 -0.02 0.04 15 1 -0.17 0.17 -0.17 0.01 0.01 0.00 -0.24 0.24 -0.23 16 1 0.17 0.17 0.17 -0.20 -0.20 -0.21 -0.12 -0.12 -0.11 17 1 -0.17 -0.17 0.17 -0.20 -0.20 0.21 0.12 0.12 -0.11 40 41 42 T1 T1 T1 Frequencies -- 3157.0377 3157.0377 3157.0377 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4816 6.4816 6.4816 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.02 -0.05 -0.02 0.03 -0.01 -0.03 0.03 0.00 3 1 -0.28 -0.28 0.28 -0.06 -0.06 0.06 0.00 0.01 0.00 4 1 -0.17 0.18 0.17 0.11 -0.11 -0.12 0.20 -0.20 -0.21 5 1 0.12 -0.11 0.11 0.17 -0.17 0.17 0.20 -0.20 0.21 6 6 0.03 0.02 0.05 -0.02 0.03 0.01 0.03 -0.03 0.00 7 1 0.12 -0.11 -0.10 0.17 -0.17 -0.17 -0.20 0.20 0.21 8 1 -0.28 -0.28 -0.28 -0.06 -0.06 -0.06 0.01 0.00 0.00 9 1 -0.17 0.18 -0.17 0.11 -0.11 0.11 -0.20 0.20 -0.21 10 6 -0.03 -0.02 0.01 0.02 -0.03 -0.05 -0.03 -0.03 0.00 11 1 0.17 0.17 -0.17 -0.11 -0.12 0.10 0.20 0.20 -0.21 12 1 0.11 0.11 0.12 0.18 0.17 0.17 0.20 0.20 0.21 13 1 0.06 -0.06 -0.06 -0.28 0.28 0.28 0.00 -0.01 0.00 14 6 -0.03 -0.02 -0.01 0.02 -0.03 0.05 0.03 0.03 0.00 15 1 0.06 -0.06 0.06 -0.28 0.28 -0.28 0.01 0.00 0.00 16 1 0.17 0.17 0.17 -0.11 -0.12 -0.11 -0.20 -0.20 -0.21 17 1 0.11 0.11 -0.11 0.18 0.17 -0.16 -0.20 -0.20 0.21 43 44 45 T2 T2 T2 Frequencies -- 3159.0099 3159.0099 3159.0099 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4945 6.4945 6.4945 IR Inten -- 3.7181 3.7181 3.7181 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 0.01 -0.03 0.04 -0.04 0.00 -0.02 -0.02 0.04 3 1 -0.17 -0.17 0.16 0.03 0.01 -0.02 0.24 0.24 -0.23 4 1 -0.10 0.10 0.10 -0.24 0.24 0.24 0.12 -0.13 -0.12 5 1 0.06 -0.05 0.05 -0.26 0.25 -0.26 -0.12 0.12 -0.11 6 6 0.02 0.01 0.03 0.04 -0.04 0.00 0.02 0.02 0.04 7 1 0.06 -0.06 -0.05 -0.25 0.25 0.26 0.13 -0.12 -0.12 8 1 -0.17 -0.17 -0.17 0.02 0.01 0.01 -0.23 -0.23 -0.23 9 1 -0.10 0.11 -0.10 -0.24 0.24 -0.25 -0.11 0.12 -0.11 10 6 0.04 0.04 0.00 0.01 -0.02 -0.03 -0.02 0.02 0.04 11 1 -0.25 -0.25 0.26 -0.05 -0.06 0.05 0.12 0.13 -0.12 12 1 -0.24 -0.24 -0.25 0.11 0.10 0.10 -0.12 -0.11 -0.11 13 1 -0.01 0.02 0.01 -0.17 0.17 0.16 0.24 -0.24 -0.23 14 6 0.04 0.04 0.00 0.01 -0.02 0.03 0.02 -0.02 0.04 15 1 -0.01 0.03 -0.02 -0.17 0.17 -0.17 -0.23 0.23 -0.23 16 1 -0.25 -0.26 -0.26 -0.06 -0.06 -0.05 -0.11 -0.12 -0.11 17 1 -0.24 -0.23 0.24 0.11 0.10 -0.10 0.13 0.12 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.41873 545.41873 545.41873 X 0.14142 0.00000 0.98995 Y 0.98995 0.00000 -0.14142 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15880 0.15880 0.15880 Rotational constants (GHZ): 3.30891 3.30891 3.30891 Zero-point vibrational energy 401182.8 (Joules/Mol) 95.88499 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.40 281.96 281.96 281.96 321.01 (Kelvin) 321.01 390.04 390.04 390.04 884.10 1088.22 1088.22 1088.22 1185.39 1185.39 1185.39 1400.64 1400.64 1458.03 1458.03 1458.03 1959.55 1959.55 1959.55 1998.63 2092.39 2092.39 2092.39 2103.13 2103.13 2131.15 2131.15 2131.15 4407.28 4407.28 4407.28 4410.33 4541.55 4541.55 4542.27 4542.27 4542.27 4545.11 4545.11 4545.11 Zero-point correction= 0.152802 (Hartree/Particle) Thermal correction to Energy= 0.161292 Thermal correction to Enthalpy= 0.162237 Thermal correction to Gibbs Free Energy= 0.123674 Sum of electronic and zero-point Energies= -500.674228 Sum of electronic and thermal Energies= -500.665738 Sum of electronic and thermal Enthalpies= -500.664794 Sum of electronic and thermal Free Energies= -500.703356 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.212 30.243 81.161 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.435 24.281 20.073 Vibration 1 0.622 1.890 2.532 Vibration 2 0.636 1.845 2.171 Vibration 3 0.636 1.845 2.171 Vibration 4 0.636 1.845 2.171 Vibration 5 0.649 1.806 1.934 Vibration 6 0.649 1.806 1.934 Vibration 7 0.675 1.727 1.589 Vibration 8 0.675 1.727 1.589 Vibration 9 0.675 1.727 1.589 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.129962D-56 -56.886182 -130.985275 Total V=0 0.249988D+14 13.397920 30.849850 Vib (Bot) 0.316633D-68 -68.499444 -157.725798 Vib (Bot) 1 0.125099D+01 0.097255 0.223937 Vib (Bot) 2 0.101903D+01 0.008187 0.018850 Vib (Bot) 3 0.101903D+01 0.008187 0.018850 Vib (Bot) 4 0.101903D+01 0.008187 0.018850 Vib (Bot) 5 0.885390D+00 -0.052865 -0.121727 Vib (Bot) 6 0.885390D+00 -0.052865 -0.121727 Vib (Bot) 7 0.712514D+00 -0.147207 -0.338956 Vib (Bot) 8 0.712514D+00 -0.147207 -0.338956 Vib (Bot) 9 0.712514D+00 -0.147207 -0.338956 Vib (Bot) 10 0.239377D+00 -0.620917 -1.429714 Vib (V=0) 0.609057D+02 1.784658 4.109327 Vib (V=0) 1 0.184721D+01 0.266517 0.613678 Vib (V=0) 2 0.163509D+01 0.213541 0.491695 Vib (V=0) 3 0.163509D+01 0.213541 0.491695 Vib (V=0) 4 0.163509D+01 0.213541 0.491695 Vib (V=0) 5 0.151682D+01 0.180933 0.416614 Vib (V=0) 6 0.151682D+01 0.180933 0.416614 Vib (V=0) 7 0.137045D+01 0.136862 0.315136 Vib (V=0) 8 0.137045D+01 0.136862 0.315136 Vib (V=0) 9 0.137045D+01 0.136862 0.315136 Vib (V=0) 10 0.105435D+01 0.022984 0.052922 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120160D+05 4.079760 9.393995 ***** 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 0.000003687 0.000003687 0.000003687 3 1 -0.000018203 -0.000018203 0.000025600 4 1 0.000025600 -0.000018203 -0.000018203 5 1 -0.000018203 0.000025600 -0.000018203 6 6 -0.000003687 -0.000003687 0.000003687 7 1 0.000018203 -0.000025600 -0.000018203 8 1 0.000018203 0.000018203 0.000025600 9 1 -0.000025600 0.000018203 -0.000018203 10 6 -0.000003687 0.000003687 -0.000003687 11 1 -0.000025600 -0.000018203 0.000018203 12 1 0.000018203 0.000025600 0.000018203 13 1 0.000018203 -0.000018203 -0.000025600 14 6 0.000003687 -0.000003687 -0.000003687 15 1 -0.000018203 0.000018203 -0.000025600 16 1 0.000025600 0.000018203 0.000018203 17 1 -0.000018203 -0.000025600 0.000018203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025600 RMS 0.000017701 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 DSYEVD-2 returned Info= 91 IAlg= 4 N= 45 NDim= 51 NE2= 15760623 trying DSYEV. Eigenvalues --- 0.00100 0.00153 0.00153 0.00153 0.00423 Eigenvalues --- 0.00423 0.00725 0.00725 0.00725 0.03885 Eigenvalues --- 0.03885 0.03885 0.03921 0.05247 0.05247 Eigenvalues --- 0.05247 0.06198 0.06198 0.09891 0.09891 Eigenvalues --- 0.09891 0.10178 0.10178 0.10178 0.11147 Eigenvalues --- 0.11147 0.16004 0.16004 0.16004 0.20349 Eigenvalues --- 0.35781 0.35781 0.35781 0.56680 0.65015 Eigenvalues --- 0.65015 0.65015 0.72700 0.72700 0.72700 Eigenvalues --- 0.83515 0.83515 0.83515 0.86489 0.86489 Angle between quadratic step and forces= 24.99 degrees. ClnCor: largest displacement from symmetrization is 1.11D-11 for atom 17. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-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 0.00000 0.00000 -0.00004 -0.00004 1.98172 Y2 1.98177 0.00000 0.00000 -0.00004 -0.00004 1.98172 Z2 1.98177 0.00000 0.00000 -0.00004 -0.00004 1.98172 X3 3.18131 -0.00002 0.00000 -0.00006 -0.00006 3.18125 Y3 3.18131 -0.00002 0.00000 -0.00006 -0.00006 3.18125 Z3 0.80235 0.00003 0.00000 0.00010 0.00010 0.80245 X4 0.80235 0.00003 0.00000 0.00010 0.00010 0.80245 Y4 3.18131 -0.00002 0.00000 -0.00006 -0.00006 3.18125 Z4 3.18131 -0.00002 0.00000 -0.00006 -0.00006 3.18125 X5 3.18131 -0.00002 0.00000 -0.00006 -0.00006 3.18125 Y5 0.80235 0.00003 0.00000 0.00010 0.00010 0.80245 Z5 3.18131 -0.00002 0.00000 -0.00006 -0.00006 3.18125 X6 -1.98177 0.00000 0.00000 0.00004 0.00004 -1.98172 Y6 -1.98177 0.00000 0.00000 0.00004 0.00004 -1.98172 Z6 1.98177 0.00000 0.00000 -0.00004 -0.00004 1.98172 X7 -3.18131 0.00002 0.00000 0.00006 0.00006 -3.18125 Y7 -0.80235 -0.00003 0.00000 -0.00010 -0.00010 -0.80245 Z7 3.18131 -0.00002 0.00000 -0.00006 -0.00006 3.18125 X8 -3.18131 0.00002 0.00000 0.00006 0.00006 -3.18125 Y8 -3.18131 0.00002 0.00000 0.00006 0.00006 -3.18125 Z8 0.80235 0.00003 0.00000 0.00010 0.00010 0.80245 X9 -0.80235 -0.00003 0.00000 -0.00010 -0.00010 -0.80245 Y9 -3.18131 0.00002 0.00000 0.00006 0.00006 -3.18125 Z9 3.18131 -0.00002 0.00000 -0.00006 -0.00006 3.18125 X10 -1.98177 0.00000 0.00000 0.00004 0.00004 -1.98172 Y10 1.98177 0.00000 0.00000 -0.00004 -0.00004 1.98172 Z10 -1.98177 0.00000 0.00000 0.00004 0.00004 -1.98172 X11 -0.80235 -0.00003 0.00000 -0.00010 -0.00010 -0.80245 Y11 3.18131 -0.00002 0.00000 -0.00006 -0.00006 3.18125 Z11 -3.18131 0.00002 0.00000 0.00006 0.00006 -3.18125 X12 -3.18131 0.00002 0.00000 0.00006 0.00006 -3.18125 Y12 0.80235 0.00003 0.00000 0.00010 0.00010 0.80245 Z12 -3.18131 0.00002 0.00000 0.00006 0.00006 -3.18125 X13 -3.18131 0.00002 0.00000 0.00006 0.00006 -3.18125 Y13 3.18131 -0.00002 0.00000 -0.00006 -0.00006 3.18125 Z13 -0.80235 -0.00003 0.00000 -0.00010 -0.00010 -0.80245 X14 1.98177 0.00000 0.00000 -0.00004 -0.00004 1.98172 Y14 -1.98177 0.00000 0.00000 0.00004 0.00004 -1.98172 Z14 -1.98177 0.00000 0.00000 0.00004 0.00004 -1.98172 X15 3.18131 -0.00002 0.00000 -0.00006 -0.00006 3.18125 Y15 -3.18131 0.00002 0.00000 0.00006 0.00006 -3.18125 Z15 -0.80235 -0.00003 0.00000 -0.00010 -0.00010 -0.80245 X16 0.80235 0.00003 0.00000 0.00010 0.00010 0.80245 Y16 -3.18131 0.00002 0.00000 0.00006 0.00006 -3.18125 Z16 -3.18131 0.00002 0.00000 0.00006 0.00006 -3.18125 X17 3.18131 -0.00002 0.00000 -0.00006 -0.00006 3.18125 Y17 -0.80235 -0.00003 0.00000 -0.00010 -0.00010 -0.80245 Z17 -3.18131 0.00002 0.00000 0.00006 0.00006 -3.18125 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000099 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-2.714864D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-027|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| LJ4717|23-May-2019|0||# freq rb3lyp/6-31g(d,p) pop=(nbo,full) geom=con nectivity integral=grid=ultrafine||Title Card Required||1,1|P,0.,0.,0. |C,1.048705,1.048705,1.048705|H,1.683475,1.683475,0.424586|H,0.424586, 1.683475,1.683475|H,1.683475,0.424586,1.683475|C,-1.048705,-1.048705,1 .048705|H,-1.683475,-0.424586,1.683475|H,-1.683475,-1.683475,0.424586| H,-0.424586,-1.683475,1.683475|C,-1.048705,1.048705,-1.048705|H,-0.424 586,1.683475,-1.683475|H,-1.683475,0.424586,-1.683475|H,-1.683475,1.68 3475,-0.424586|C,1.048705,-1.048705,-1.048705|H,1.683475,-1.683475,-0. 424586|H,0.424586,-1.683475,-1.683475|H,1.683475,-0.424586,-1.683475|| Version=EM64W-G09RevD.01|State=1-A1|HF=-500.8270304|RMSD=3.378e-009|RM SF=1.770e-005|ZeroPoint=0.1528025|Thermal=0.1612924|Dipole=0.,0.,0.|Di poleDeriv=1.2528643,0.,0.,0.,1.2528643,0.,0.,0.,1.2528643,-0.2696392,0 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 16:36:47 2019.