Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10088. 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=\\icnas3.cc.ic.ac.uk\cg1417\2nd Year Inorganic Comp\CG_PME4_Freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =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=-5,140=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; ----------------- [PMe4]+ Frequency ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.81617 H 0.89007 -0.51388 2.18895 H 0. 1.02777 2.18895 H -0.89007 -0.51388 2.18895 C 0. -1.7123 -0.60539 H -0.89007 -2.23505 -0.24515 H 0. -1.72117 -1.69864 H 0.89007 -2.23505 -0.24515 C -1.4829 0.85615 -0.60539 H -1.49058 1.88835 -0.24515 H -1.49058 0.86058 -1.69864 H -2.38065 0.3467 -0.24515 C 1.4829 0.85615 -0.60539 H 2.38065 0.3467 -0.24515 H 1.49058 0.86058 -1.69864 H 1.49058 1.88835 -0.24515 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816168 2 1 0 0.890073 -0.513884 2.188946 3 1 0 0.000000 1.027768 2.188946 4 1 0 -0.890073 -0.513884 2.188946 5 6 0 0.000000 -1.712300 -0.605389 6 1 0 -0.890073 -2.235053 -0.245154 7 1 0 0.000000 -1.721169 -1.698638 8 1 0 0.890073 -2.235053 -0.245154 9 6 0 -1.482895 0.856150 -0.605389 10 1 0 -1.490576 1.888352 -0.245154 11 1 0 -1.490576 0.860584 -1.698638 12 1 0 -2.380649 0.346700 -0.245154 13 6 0 1.482895 0.856150 -0.605389 14 1 0 2.380649 0.346700 -0.245154 15 1 0 1.490576 0.860584 -1.698638 16 1 0 1.490576 1.888352 -0.245154 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093284 0.000000 3 H 1.093284 1.780146 0.000000 4 H 1.093284 1.780146 1.780146 0.000000 5 C 2.965790 3.168082 3.913602 3.168082 0.000000 6 H 3.168082 3.472202 4.166902 2.981152 1.093284 7 H 3.913602 4.166902 4.761298 4.166902 1.093284 8 H 3.168082 2.981152 4.166902 3.472202 1.093284 9 C 2.965790 3.913602 3.168082 3.168082 2.965790 10 H 3.168082 4.166902 2.981152 3.472202 3.913602 11 H 3.913602 4.761298 4.166902 4.166902 3.168082 12 H 3.168082 4.166902 3.472202 2.981152 3.168082 13 C 2.965790 3.168082 3.168082 3.913602 2.965790 14 H 3.168082 2.981152 3.472202 4.166902 3.168082 15 H 3.913602 4.166902 4.166902 4.761298 3.168082 16 H 3.168082 3.472202 2.981152 4.166902 3.913602 17 P 1.816168 2.418221 2.418221 2.418221 1.816168 6 7 8 9 10 6 H 0.000000 7 H 1.780146 0.000000 8 H 1.780146 1.780146 0.000000 9 C 3.168082 3.168082 3.913602 0.000000 10 H 4.166902 4.166902 4.761298 1.093284 0.000000 11 H 3.472202 2.981152 4.166902 1.093284 1.780146 12 H 2.981152 3.472202 4.166902 1.093284 1.780146 13 C 3.913602 3.168082 3.168082 2.965790 3.168082 14 H 4.166902 3.472202 2.981152 3.913602 4.166902 15 H 4.166902 2.981152 3.472202 3.168082 3.472202 16 H 4.761298 4.166902 4.166902 3.168082 2.981152 17 P 2.418221 2.418221 2.418221 1.816168 2.418221 11 12 13 14 15 11 H 0.000000 12 H 1.780146 0.000000 13 C 3.168082 3.913602 0.000000 14 H 4.166902 4.761298 1.093284 0.000000 15 H 2.981152 4.166902 1.093284 1.780146 0.000000 16 H 3.472202 4.166902 1.093284 1.780146 1.780146 17 P 2.418221 2.418221 1.816168 2.418221 2.418221 16 17 16 H 0.000000 17 P 2.418221 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048565 1.048565 1.048565 2 1 0 1.683373 0.424620 1.683373 3 1 0 1.683373 1.683373 0.424620 4 1 0 0.424620 1.683373 1.683373 5 6 0 -1.048565 -1.048565 1.048565 6 1 0 -1.683373 -0.424620 1.683373 7 1 0 -1.683373 -1.683373 0.424620 8 1 0 -0.424620 -1.683373 1.683373 9 6 0 -1.048565 1.048565 -1.048565 10 1 0 -0.424620 1.683373 -1.683373 11 1 0 -1.683373 0.424620 -1.683373 12 1 0 -1.683373 1.683373 -0.424620 13 6 0 1.048565 -1.048565 -1.048565 14 1 0 1.683373 -1.683373 -0.424620 15 1 0 0.424620 -1.683373 -1.683373 16 1 0 1.683373 -0.424620 -1.683373 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3096342 3.3096342 3.3096342 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 262.7017947568 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) = -500.827030323 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 0.10550544D+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= 3.19D+00 5.38D-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= 4.71D-04 4.64D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.92D-06 4.86D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.02D-08 2.64D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.35D-11 1.92D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.50D-13 9.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.51 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 -- -77.34284 -10.37610 -10.37610 -10.37610 -10.37609 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99281 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73302 -0.63378 Alpha occ. eigenvalues -- -0.63378 -0.63378 -0.60227 -0.60227 -0.57875 Alpha occ. eigenvalues -- -0.57875 -0.57875 -0.53932 -0.53932 -0.53932 Alpha virt. eigenvalues -- -0.11002 -0.11002 -0.11002 -0.10153 -0.05084 Alpha virt. eigenvalues -- -0.04131 -0.04131 -0.03823 -0.03823 -0.03823 Alpha virt. eigenvalues -- 0.00641 0.00641 0.00641 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19722 0.24763 Alpha virt. eigenvalues -- 0.24763 0.29668 0.43582 0.43582 0.43582 Alpha virt. eigenvalues -- 0.46741 0.46741 0.46741 0.47412 0.56964 Alpha virt. eigenvalues -- 0.56964 0.57697 0.57697 0.57697 0.68548 Alpha virt. eigenvalues -- 0.68548 0.68548 0.69734 0.69734 0.69734 Alpha virt. eigenvalues -- 0.71108 0.71633 0.71633 0.71633 0.74111 Alpha virt. eigenvalues -- 0.74111 0.81621 0.81621 0.81621 1.09574 Alpha virt. eigenvalues -- 1.09574 1.09574 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23837 1.30726 1.30726 1.50579 1.50579 Alpha virt. eigenvalues -- 1.50579 1.75122 1.85235 1.85235 1.85235 Alpha virt. eigenvalues -- 1.85333 1.87446 1.87446 1.88016 1.88016 Alpha virt. eigenvalues -- 1.88016 1.93279 1.93279 1.93279 1.96549 Alpha virt. eigenvalues -- 1.96549 1.96549 2.14676 2.14676 2.14676 Alpha virt. eigenvalues -- 2.19106 2.19106 2.19106 2.19405 2.19405 Alpha virt. eigenvalues -- 2.41986 2.47528 2.47528 2.47528 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65368 2.65368 2.65368 2.67393 Alpha virt. eigenvalues -- 2.67393 2.67393 2.95832 3.00655 3.00655 Alpha virt. eigenvalues -- 3.00655 3.22464 3.22464 3.22464 3.24341 Alpha virt. eigenvalues -- 3.24341 3.25163 3.25163 3.25163 3.34975 Alpha virt. eigenvalues -- 4.26250 4.27347 4.27347 4.27347 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34284 -10.37610 -10.37610 -10.37610 -10.37609 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 5 2PZ -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 6 3S 0.00069 -0.00777 -0.00777 -0.00777 -0.00964 7 3PX 0.00004 0.00047 0.00027 0.00027 0.00135 8 3PY 0.00004 0.00027 0.00027 0.00047 0.00135 9 3PZ 0.00004 0.00027 0.00047 0.00027 0.00135 10 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 13 4XY -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 14 4XZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 15 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 17 2S -0.00033 0.00082 0.00082 0.00157 0.00047 18 3PX 0.00003 0.00006 0.00009 0.00001 0.00008 19 3PY -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 20 3PZ 0.00003 0.00009 0.00006 0.00001 0.00008 21 3 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 22 2S -0.00033 0.00082 0.00157 0.00082 0.00047 23 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 24 3PY 0.00003 0.00009 0.00001 0.00006 0.00008 25 3PZ -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 26 4 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 27 2S -0.00033 0.00157 0.00082 0.00082 0.00047 28 3PX -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 29 3PY 0.00003 0.00001 0.00009 0.00006 0.00008 30 3PZ 0.00003 0.00001 0.00006 0.00009 0.00008 31 5 C 1S 0.00000 -0.49646 0.49646 -0.49646 0.49650 32 2S 0.00007 -0.02504 0.02504 -0.02504 0.02531 33 2PX 0.00005 -0.00016 0.00011 -0.00011 0.00011 34 2PY 0.00005 -0.00011 0.00011 -0.00016 0.00011 35 2PZ -0.00005 0.00011 -0.00016 0.00011 -0.00011 36 3S 0.00069 0.00777 -0.00777 0.00777 -0.00964 37 3PX -0.00004 0.00047 -0.00027 0.00027 -0.00135 38 3PY -0.00004 0.00027 -0.00027 0.00047 -0.00135 39 3PZ 0.00004 -0.00027 0.00047 -0.00027 0.00135 40 4XX -0.00004 0.00447 -0.00453 0.00453 -0.00452 41 4YY -0.00004 0.00453 -0.00453 0.00447 -0.00452 42 4ZZ -0.00004 0.00453 -0.00447 0.00453 -0.00452 43 4XY -0.00008 0.00005 -0.00008 0.00005 -0.00012 44 4XZ 0.00008 -0.00005 0.00005 -0.00008 0.00012 45 4YZ 0.00008 -0.00008 0.00005 -0.00005 0.00012 46 6 H 1S -0.00007 0.00005 -0.00005 0.00009 0.00000 47 2S -0.00033 -0.00082 0.00082 -0.00157 0.00047 48 3PX -0.00003 0.00006 -0.00009 0.00001 -0.00008 49 3PY 0.00001 -0.00007 0.00007 -0.00010 0.00009 50 3PZ 0.00003 -0.00009 0.00006 -0.00001 0.00008 51 7 H 1S -0.00007 0.00005 -0.00009 0.00005 0.00000 52 2S -0.00033 -0.00082 0.00157 -0.00082 0.00047 53 3PX -0.00003 0.00006 -0.00001 0.00009 -0.00008 54 3PY -0.00003 0.00009 -0.00001 0.00006 -0.00008 55 3PZ -0.00001 0.00007 -0.00010 0.00007 -0.00009 56 8 H 1S -0.00007 0.00009 -0.00005 0.00005 0.00000 57 2S -0.00033 -0.00157 0.00082 -0.00082 0.00047 58 3PX 0.00001 -0.00010 0.00007 -0.00007 0.00009 59 3PY -0.00003 0.00001 -0.00009 0.00006 -0.00008 60 3PZ 0.00003 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0.34141 38 3PY 0.34141 39 3PZ 0.34141 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51537 47 2S 0.27857 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51537 52 2S 0.27857 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51537 57 2S 0.27857 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68069 63 2PX 0.71160 64 2PY 0.71160 65 2PZ 0.71160 66 3S 0.69078 67 3PX 0.34141 68 3PY 0.34141 69 3PZ 0.34141 70 4XX -0.01113 71 4YY -0.01113 72 4ZZ -0.01113 73 4XY 0.00731 74 4XZ 0.00731 75 4YZ 0.00731 76 10 H 1S 0.51537 77 2S 0.27857 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51537 82 2S 0.27857 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51537 87 2S 0.27857 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.71160 94 2PY 0.71160 95 2PZ 0.71160 96 3S 0.69078 97 3PX 0.34141 98 3PY 0.34141 99 3PZ 0.34141 100 4XX -0.01113 101 4YY -0.01113 102 4ZZ -0.01113 103 4XY 0.00731 104 4XZ 0.00731 105 4YZ 0.00731 106 14 H 1S 0.51537 107 2S 0.27857 108 3PX 0.00442 109 3PY 0.00442 110 3PZ 0.00399 111 15 H 1S 0.51537 112 2S 0.27857 113 3PX 0.00399 114 3PY 0.00442 115 3PZ 0.00442 116 16 H 1S 0.51537 117 2S 0.27857 118 3PX 0.00442 119 3PY 0.00399 120 3PZ 0.00442 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21057 127 3PX 0.79628 128 3PY 0.79628 129 3PZ 0.79628 130 4S 0.14933 131 4PX 0.13210 132 4PY 0.13210 133 4PZ 0.13210 134 5XX 0.00065 135 5YY 0.00065 136 5ZZ 0.00065 137 5XY 0.05768 138 5XZ 0.05768 139 5YZ 0.05768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135751 0.377510 0.377510 0.377510 -0.032290 -0.001797 2 H 0.377510 0.484046 -0.016361 -0.016361 -0.001797 -0.000137 3 H 0.377510 -0.016361 0.484046 -0.016361 0.001669 0.000006 4 H 0.377510 -0.016361 -0.016361 0.484046 -0.001797 0.000785 5 C -0.032290 -0.001797 0.001669 -0.001797 5.135751 0.377510 6 H -0.001797 -0.000137 0.000006 0.000785 0.377510 0.484046 7 H 0.001669 0.000006 -0.000029 0.000006 0.377510 -0.016361 8 H -0.001797 0.000785 0.000006 -0.000137 0.377510 -0.016361 9 C -0.032290 0.001669 -0.001797 -0.001797 -0.032290 -0.001797 10 H -0.001797 0.000006 0.000785 -0.000137 0.001669 0.000006 11 H 0.001669 -0.000029 0.000006 0.000006 -0.001797 -0.000137 12 H -0.001797 0.000006 -0.000137 0.000785 -0.001797 0.000785 13 C -0.032290 -0.001797 -0.001797 0.001669 -0.032290 0.001669 14 H -0.001797 0.000785 -0.000137 0.000006 -0.001797 0.000006 15 H 0.001669 0.000006 0.000006 -0.000029 -0.001797 0.000006 16 H -0.001797 -0.000137 0.000785 0.000006 0.001669 -0.000029 17 P 0.345358 -0.021428 -0.021428 -0.021428 0.345358 -0.021428 7 8 9 10 11 12 1 C 0.001669 -0.001797 -0.032290 -0.001797 0.001669 -0.001797 2 H 0.000006 0.000785 0.001669 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001797 0.000785 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001797 -0.000137 0.000006 0.000785 5 C 0.377510 0.377510 -0.032290 0.001669 -0.001797 -0.001797 6 H -0.016361 -0.016361 -0.001797 0.000006 -0.000137 0.000785 7 H 0.484046 -0.016361 -0.001797 0.000006 0.000785 -0.000137 8 H -0.016361 0.484046 0.001669 -0.000029 0.000006 0.000006 9 C -0.001797 0.001669 5.135751 0.377510 0.377510 0.377510 10 H 0.000006 -0.000029 0.377510 0.484046 -0.016361 -0.016361 11 H 0.000785 0.000006 0.377510 -0.016361 0.484046 -0.016361 12 H -0.000137 0.000006 0.377510 -0.016361 -0.016361 0.484046 13 C -0.001797 -0.001797 -0.032290 -0.001797 -0.001797 0.001669 14 H -0.000137 0.000785 0.001669 0.000006 0.000006 -0.000029 15 H 0.000785 -0.000137 -0.001797 -0.000137 0.000785 0.000006 16 H 0.000006 0.000006 -0.001797 0.000785 -0.000137 0.000006 17 P -0.021428 -0.021428 0.345358 -0.021428 -0.021428 -0.021428 13 14 15 16 17 1 C -0.032290 -0.001797 0.001669 -0.001797 0.345358 2 H -0.001797 0.000785 0.000006 -0.000137 -0.021428 3 H -0.001797 -0.000137 0.000006 0.000785 -0.021428 4 H 0.001669 0.000006 -0.000029 0.000006 -0.021428 5 C -0.032290 -0.001797 -0.001797 0.001669 0.345358 6 H 0.001669 0.000006 0.000006 -0.000029 -0.021428 7 H -0.001797 -0.000137 0.000785 0.000006 -0.021428 8 H -0.001797 0.000785 -0.000137 0.000006 -0.021428 9 C -0.032290 0.001669 -0.001797 -0.001797 0.345358 10 H -0.001797 0.000006 -0.000137 0.000785 -0.021428 11 H -0.001797 0.000006 0.000785 -0.000137 -0.021428 12 H 0.001669 -0.000029 0.000006 0.000006 -0.021428 13 C 5.135751 0.377510 0.377510 0.377510 0.345358 14 H 0.377510 0.484046 -0.016361 -0.016361 -0.021428 15 H 0.377510 -0.016361 0.484046 -0.016361 -0.021428 16 H 0.377510 -0.016361 -0.016361 0.484046 -0.021428 17 P 0.345358 -0.021428 -0.021428 -0.021428 13.150481 Mulliken charges: 1 1 C -0.510998 2 H 0.193230 3 H 0.193230 4 H 0.193230 5 C -0.510998 6 H 0.193230 7 H 0.193230 8 H 0.193230 9 C -0.510998 10 H 0.193230 11 H 0.193230 12 H 0.193230 13 C -0.510998 14 H 0.193230 15 H 0.193230 16 H 0.193230 17 P 0.725227 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068693 5 C 0.068693 9 C 0.068693 13 C 0.068693 17 P 0.725227 APT charges: 1 1 C -0.269904 2 H 0.068844 3 H 0.068844 4 H 0.068844 5 C -0.269904 6 H 0.068844 7 H 0.068844 8 H 0.068844 9 C -0.269904 10 H 0.068844 11 H 0.068844 12 H 0.068844 13 C -0.269904 14 H 0.068844 15 H 0.068844 16 H 0.068844 17 P 1.253487 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063372 5 C -0.063372 9 C -0.063372 13 C -0.063372 17 P 1.253487 Electronic spatial extent (au): = 603.0215 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= -31.2633 YY= -31.2633 ZZ= -31.2633 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= 1.9873 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8081 YYYY= -246.8081 ZZZZ= -246.8081 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3813 XXZZ= -74.3813 YYZZ= -74.3813 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.627017947568D+02 E-N=-1.693621221639D+03 KE= 4.978553216592D+02 Symmetry A KE= 2.853338954280D+02 Symmetry B1 KE= 7.084047541038D+01 Symmetry B2 KE= 7.084047541038D+01 Symmetry B3 KE= 7.084047541038D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342838 106.043704 2 (T2)--O -10.376096 15.881635 3 (T2)--O -10.376096 15.881635 4 (T2)--O -10.376096 15.881635 5 (A1)--O -10.376091 15.882442 6 (A1)--O -6.808264 15.682445 7 (T2)--O -4.969806 14.704859 8 (T2)--O -4.969806 14.704859 9 (T2)--O -4.969806 14.704859 10 (A1)--O -0.992814 1.499562 11 (T2)--O -0.890879 1.374241 12 (T2)--O -0.890879 1.374241 13 (T2)--O -0.890879 1.374241 14 (A1)--O -0.733024 1.627500 15 (T2)--O -0.633777 1.029869 16 (T2)--O -0.633777 1.029869 17 (T2)--O -0.633777 1.029869 18 (E)--O -0.602267 0.965647 19 (E)--O -0.602267 0.965647 20 (T1)--O -0.578751 1.048169 21 (T1)--O -0.578751 1.048169 22 (T1)--O -0.578751 1.048169 23 (T2)--O -0.539316 1.381466 24 (T2)--O -0.539316 1.381466 25 (T2)--O -0.539316 1.381466 26 (T2)--V -0.110020 1.503932 27 (T2)--V -0.110020 1.503932 28 (T2)--V -0.110020 1.503932 29 (A1)--V -0.101530 0.892967 30 (A1)--V -0.050840 2.726887 31 (E)--V -0.041314 0.829376 32 (E)--V -0.041314 0.829376 33 (T2)--V -0.038234 0.862991 34 (T2)--V -0.038234 0.862991 35 (T2)--V -0.038234 0.862991 36 (T2)--V 0.006406 1.143552 37 (T2)--V 0.006406 1.143552 38 (T2)--V 0.006406 1.143552 39 (T1)--V 0.025572 1.012256 40 (T1)--V 0.025572 1.012256 41 (T1)--V 0.025572 1.012256 42 (T2)--V 0.197217 1.952174 43 (T2)--V 0.197217 1.952174 44 (T2)--V 0.197217 1.952174 45 (E)--V 0.247635 1.735081 46 (E)--V 0.247635 1.735081 47 (A1)--V 0.296677 1.650266 48 (T2)--V 0.435824 1.925067 49 (T2)--V 0.435824 1.925067 50 (T2)--V 0.435824 1.925067 51 (T2)--V 0.467410 1.878566 52 (T2)--V 0.467410 1.878566 53 (T2)--V 0.467410 1.878566 54 (A1)--V 0.474121 1.859682 55 (E)--V 0.569639 1.890878 56 (E)--V 0.569639 1.890878 57 (T1)--V 0.576968 1.779499 58 (T1)--V 0.576968 1.779499 59 (T1)--V 0.576968 1.779499 60 (T2)--V 0.685477 2.264774 61 (T2)--V 0.685477 2.264774 62 (T2)--V 0.685477 2.264774 63 (T1)--V 0.697343 2.477531 64 (T1)--V 0.697343 2.477531 65 (T1)--V 0.697343 2.477531 66 (A1)--V 0.711079 2.552231 67 (T2)--V 0.716335 2.658223 68 (T2)--V 0.716335 2.658223 69 (T2)--V 0.716335 2.658223 70 (E)--V 0.741112 2.422299 71 (E)--V 0.741112 2.422299 72 (T2)--V 0.816210 2.753195 73 (T2)--V 0.816210 2.753195 74 (T2)--V 0.816210 2.753195 75 (T2)--V 1.095736 2.254700 76 (T2)--V 1.095736 2.254700 77 (T2)--V 1.095736 2.254700 78 (T1)--V 1.228242 2.454573 79 (T1)--V 1.228242 2.454573 80 (T1)--V 1.228242 2.454573 81 (A1)--V 1.238370 2.314760 82 (E)--V 1.307261 2.554082 83 (E)--V 1.307261 2.554082 84 (T2)--V 1.505792 2.729404 85 (T2)--V 1.505792 2.729404 86 (T2)--V 1.505792 2.729404 87 (A1)--V 1.751224 3.728155 88 (T1)--V 1.852350 2.841593 89 (T1)--V 1.852350 2.841593 90 (T1)--V 1.852350 2.841593 91 (A2)--V 1.853331 2.835660 92 (E)--V 1.874461 3.113519 93 (E)--V 1.874461 3.113519 94 (T2)--V 1.880160 3.197328 95 (T2)--V 1.880160 3.197328 96 (T2)--V 1.880160 3.197328 97 (T1)--V 1.932790 3.277423 98 (T1)--V 1.932790 3.277423 99 (T1)--V 1.932790 3.277423 100 (T2)--V 1.965491 3.591937 101 (T2)--V 1.965491 3.591937 102 (T2)--V 1.965491 3.591937 103 (T1)--V 2.146758 3.208475 104 (T1)--V 2.146758 3.208475 105 (T1)--V 2.146758 3.208475 106 (T2)--V 2.191060 3.327929 107 (T2)--V 2.191060 3.327929 108 (T2)--V 2.191060 3.327929 109 (E)--V 2.194046 3.379258 110 (E)--V 2.194046 3.379258 111 (A1)--V 2.419858 3.507447 112 (T2)--V 2.475282 3.540748 113 (T2)--V 2.475282 3.540748 114 (T2)--V 2.475282 3.540748 115 (E)--V 2.611365 3.783981 116 (E)--V 2.611365 3.783981 117 (T1)--V 2.653675 3.780630 118 (T1)--V 2.653675 3.780630 119 (T1)--V 2.653675 3.780630 120 (T2)--V 2.673929 3.825480 121 (T2)--V 2.673929 3.825480 122 (T2)--V 2.673929 3.825480 123 (A1)--V 2.958322 5.190903 124 (T2)--V 3.006551 4.925823 125 (T2)--V 3.006551 4.925823 126 (T2)--V 3.006551 4.925823 127 (T2)--V 3.224638 5.073318 128 (T2)--V 3.224638 5.073318 129 (T2)--V 3.224638 5.073318 130 (E)--V 3.243412 5.076235 131 (E)--V 3.243412 5.076235 132 (T1)--V 3.251629 5.055302 133 (T1)--V 3.251629 5.055302 134 (T1)--V 3.251629 5.055302 135 (A1)--V 3.349754 10.517292 136 (A1)--V 4.262498 9.986761 137 (T2)--V 4.273471 10.005333 138 (T2)--V 4.273471 10.005333 139 (T2)--V 4.273471 10.005333 Total kinetic energy from orbitals= 4.978553216592D+02 Exact polarizability: 60.513 0.000 60.513 0.000 0.000 60.513 Approx polarizability: 83.278 0.000 83.278 0.000 0.000 83.278 ******************************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: [PMe4]+ Frequency Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25523 2 C 1 S Val( 2S) 1.20596 -0.52900 3 C 1 S Ryd( 3S) 0.00142 1.00837 4 C 1 S Ryd( 4S) 0.00001 4.10828 5 C 1 px Val( 2p) 1.28207 -0.31707 6 C 1 px Ryd( 3p) 0.00146 0.49002 7 C 1 py Val( 2p) 1.28207 -0.31707 8 C 1 py Ryd( 3p) 0.00146 0.49002 9 C 1 pz Val( 2p) 1.28207 -0.31707 10 C 1 pz Ryd( 3p) 0.00146 0.49002 11 C 1 dxy Ryd( 3d) 0.00094 2.23943 12 C 1 dxz Ryd( 3d) 0.00094 2.23943 13 C 1 dyz Ryd( 3d) 0.00094 2.23943 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75466 15 C 1 dz2 Ryd( 3d) 0.00010 1.75466 16 H 2 S Val( 1S) 0.70111 -0.07623 17 H 2 S Ryd( 2S) 0.00056 0.49629 18 H 2 px Ryd( 2p) 0.00017 2.37144 19 H 2 py Ryd( 2p) 0.00014 2.35309 20 H 2 pz Ryd( 2p) 0.00017 2.37144 21 H 3 S Val( 1S) 0.70111 -0.07623 22 H 3 S Ryd( 2S) 0.00056 0.49629 23 H 3 px Ryd( 2p) 0.00017 2.37144 24 H 3 py Ryd( 2p) 0.00017 2.37144 25 H 3 pz Ryd( 2p) 0.00014 2.35309 26 H 4 S Val( 1S) 0.70111 -0.07623 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00014 2.35309 29 H 4 py Ryd( 2p) 0.00017 2.37144 30 H 4 pz Ryd( 2p) 0.00017 2.37144 31 C 5 S Cor( 1S) 1.99942 -10.25523 32 C 5 S Val( 2S) 1.20596 -0.52900 33 C 5 S Ryd( 3S) 0.00142 1.00837 34 C 5 S Ryd( 4S) 0.00001 4.10828 35 C 5 px Val( 2p) 1.28207 -0.31707 36 C 5 px Ryd( 3p) 0.00146 0.49002 37 C 5 py Val( 2p) 1.28207 -0.31707 38 C 5 py Ryd( 3p) 0.00146 0.49002 39 C 5 pz Val( 2p) 1.28207 -0.31707 40 C 5 pz Ryd( 3p) 0.00146 0.49002 41 C 5 dxy Ryd( 3d) 0.00094 2.23943 42 C 5 dxz Ryd( 3d) 0.00094 2.23943 43 C 5 dyz Ryd( 3d) 0.00094 2.23943 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75466 45 C 5 dz2 Ryd( 3d) 0.00010 1.75466 46 H 6 S Val( 1S) 0.70111 -0.07623 47 H 6 S Ryd( 2S) 0.00056 0.49629 48 H 6 px Ryd( 2p) 0.00017 2.37144 49 H 6 py Ryd( 2p) 0.00014 2.35309 50 H 6 pz Ryd( 2p) 0.00017 2.37144 51 H 7 S Val( 1S) 0.70111 -0.07623 52 H 7 S Ryd( 2S) 0.00056 0.49629 53 H 7 px Ryd( 2p) 0.00017 2.37144 54 H 7 py Ryd( 2p) 0.00017 2.37144 55 H 7 pz Ryd( 2p) 0.00014 2.35309 56 H 8 S Val( 1S) 0.70111 -0.07623 57 H 8 S Ryd( 2S) 0.00056 0.49629 58 H 8 px Ryd( 2p) 0.00014 2.35309 59 H 8 py Ryd( 2p) 0.00017 2.37144 60 H 8 pz Ryd( 2p) 0.00017 2.37144 61 C 9 S Cor( 1S) 1.99942 -10.25523 62 C 9 S Val( 2S) 1.20596 -0.52900 63 C 9 S Ryd( 3S) 0.00142 1.00837 64 C 9 S Ryd( 4S) 0.00001 4.10828 65 C 9 px Val( 2p) 1.28207 -0.31707 66 C 9 px Ryd( 3p) 0.00146 0.49002 67 C 9 py Val( 2p) 1.28207 -0.31707 68 C 9 py Ryd( 3p) 0.00146 0.49002 69 C 9 pz Val( 2p) 1.28207 -0.31707 70 C 9 pz Ryd( 3p) 0.00146 0.49002 71 C 9 dxy Ryd( 3d) 0.00094 2.23943 72 C 9 dxz Ryd( 3d) 0.00094 2.23943 73 C 9 dyz Ryd( 3d) 0.00094 2.23943 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75466 75 C 9 dz2 Ryd( 3d) 0.00010 1.75466 76 H 10 S Val( 1S) 0.70111 -0.07623 77 H 10 S Ryd( 2S) 0.00056 0.49629 78 H 10 px Ryd( 2p) 0.00014 2.35309 79 H 10 py Ryd( 2p) 0.00017 2.37144 80 H 10 pz Ryd( 2p) 0.00017 2.37144 81 H 11 S Val( 1S) 0.70111 -0.07623 82 H 11 S Ryd( 2S) 0.00056 0.49629 83 H 11 px Ryd( 2p) 0.00017 2.37144 84 H 11 py Ryd( 2p) 0.00014 2.35309 85 H 11 pz Ryd( 2p) 0.00017 2.37144 86 H 12 S Val( 1S) 0.70111 -0.07623 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00017 2.37144 89 H 12 py Ryd( 2p) 0.00017 2.37144 90 H 12 pz Ryd( 2p) 0.00014 2.35309 91 C 13 S Cor( 1S) 1.99942 -10.25523 92 C 13 S Val( 2S) 1.20596 -0.52900 93 C 13 S Ryd( 3S) 0.00142 1.00837 94 C 13 S Ryd( 4S) 0.00001 4.10828 95 C 13 px Val( 2p) 1.28207 -0.31707 96 C 13 px Ryd( 3p) 0.00146 0.49002 97 C 13 py Val( 2p) 1.28207 -0.31707 98 C 13 py Ryd( 3p) 0.00146 0.49002 99 C 13 pz Val( 2p) 1.28207 -0.31707 100 C 13 pz Ryd( 3p) 0.00146 0.49002 101 C 13 dxy Ryd( 3d) 0.00094 2.23943 102 C 13 dxz Ryd( 3d) 0.00094 2.23943 103 C 13 dyz Ryd( 3d) 0.00094 2.23943 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75466 105 C 13 dz2 Ryd( 3d) 0.00010 1.75466 106 H 14 S Val( 1S) 0.70111 -0.07623 107 H 14 S Ryd( 2S) 0.00056 0.49629 108 H 14 px Ryd( 2p) 0.00017 2.37144 109 H 14 py Ryd( 2p) 0.00017 2.37144 110 H 14 pz Ryd( 2p) 0.00014 2.35309 111 H 15 S Val( 1S) 0.70111 -0.07623 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00014 2.35309 114 H 15 py Ryd( 2p) 0.00017 2.37144 115 H 15 pz Ryd( 2p) 0.00017 2.37144 116 H 16 S Val( 1S) 0.70111 -0.07623 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00017 2.37144 119 H 16 py Ryd( 2p) 0.00014 2.35309 120 H 16 pz Ryd( 2p) 0.00017 2.37144 121 P 17 S Cor( 1S) 2.00000 -76.49139 122 P 17 S Cor( 2S) 1.99865 -7.46666 123 P 17 S Val( 3S) 1.03659 -0.56869 124 P 17 S Ryd( 4S) 0.00204 0.50102 125 P 17 S Ryd( 5S) 0.00000 3.25269 126 P 17 px Cor( 2p) 1.99983 -4.96018 127 P 17 px Val( 3p) 0.75038 -0.24736 128 P 17 px Ryd( 4p) 0.00056 0.22888 129 P 17 py Cor( 2p) 1.99983 -4.96018 130 P 17 py Val( 3p) 0.75038 -0.24736 131 P 17 py Ryd( 4p) 0.00056 0.22888 132 P 17 pz Cor( 2p) 1.99983 -4.96018 133 P 17 pz Val( 3p) 0.75038 -0.24736 134 P 17 pz Ryd( 4p) 0.00056 0.22888 135 P 17 dxy Ryd( 3d) 0.01134 0.87844 136 P 17 dxz Ryd( 3d) 0.01134 0.87844 137 P 17 dyz Ryd( 3d) 0.01134 0.87844 138 P 17 dx2y2 Ryd( 3d) 0.00449 0.65138 139 P 17 dz2 Ryd( 3d) 0.00449 0.65138 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06040 1.99942 5.05216 0.00882 7.06040 H 2 0.29785 0.00000 0.70111 0.00104 0.70215 H 3 0.29785 0.00000 0.70111 0.00104 0.70215 H 4 0.29785 0.00000 0.70111 0.00104 0.70215 C 5 -1.06040 1.99942 5.05216 0.00882 7.06040 H 6 0.29785 0.00000 0.70111 0.00104 0.70215 H 7 0.29785 0.00000 0.70111 0.00104 0.70215 H 8 0.29785 0.00000 0.70111 0.00104 0.70215 C 9 -1.06040 1.99942 5.05216 0.00882 7.06040 H 10 0.29785 0.00000 0.70111 0.00104 0.70215 H 11 0.29785 0.00000 0.70111 0.00104 0.70215 H 12 0.29785 0.00000 0.70111 0.00104 0.70215 C 13 -1.06040 1.99942 5.05216 0.00882 7.06040 H 14 0.29785 0.00000 0.70111 0.00104 0.70215 H 15 0.29785 0.00000 0.70111 0.00104 0.70215 H 16 0.29785 0.00000 0.70111 0.00104 0.70215 P 17 1.66744 9.99813 3.28774 0.04669 13.33256 ======================================================================= * Total * 1.00000 17.99581 31.90968 0.09452 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90968 ( 99.7177% of 32) Natural Minimal Basis 49.90548 ( 99.8110% of 50) Natural Rydberg Basis 0.09452 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72314 0.27686 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72734 ( 99.148% of 32) ================== ============================ Total Lewis 49.72314 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22653 ( 0.453% of 50) Rydberg non-Lewis 0.05033 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27686 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98384) BD ( 1) C 1 - H 2 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4991 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 2. (1.98384) BD ( 1) C 1 - H 3 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4991 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 3. (1.98384) BD ( 1) C 1 - H 4 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4991 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0029 ( 35.21%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 4. (1.98031) BD ( 1) C 1 - P 17 ( 59.58%) 0.7719* C 1 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) 0.0002 0.5022 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 ( 40.42%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4971 -0.0007 0.0000 0.4971 -0.0007 0.0000 0.4971 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98384) BD ( 1) C 5 - H 6 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4991 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98384) BD ( 1) C 5 - H 7 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4991 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98384) BD ( 1) C 5 - H 8 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4991 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0029 ( 35.21%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98031) BD ( 1) C 5 - P 17 ( 59.58%) 0.7719* C 5 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) 0.0002 0.5022 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 ( 40.42%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4971 0.0007 0.0000 -0.4971 0.0007 0.0000 0.4971 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98384) BD ( 1) C 9 - H 10 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4991 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0029 ( 35.21%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 10. (1.98384) BD ( 1) C 9 - H 11 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4991 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 11. (1.98384) BD ( 1) C 9 - H 12 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4991 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 12. (1.98031) BD ( 1) C 9 - P 17 ( 59.58%) 0.7719* C 9 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) 0.0002 0.5022 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 ( 40.42%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4971 0.0007 0.0000 0.4971 -0.0007 0.0000 -0.4971 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 13. (1.98384) BD ( 1) C 13 - H 14 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4991 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (1.98384) BD ( 1) C 13 - H 15 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4991 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0029 ( 35.21%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 15. (1.98384) BD ( 1) C 13 - H 16 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4991 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 16. (1.98031) BD ( 1) C 13 - P 17 ( 59.58%) 0.7719* C 13 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) 0.0002 0.5022 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 ( 40.42%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4971 -0.0007 0.0000 -0.4971 0.0007 0.0000 -0.4971 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0962 0.0962 0.0962 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 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 -0.0030 0.1782 -0.1751 0.1432 0.0021 28. (0.00094) RY*( 3) C 1 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 -0.3808 0.0058 0.7818 0.2040 -0.0994 -0.1046 0.0021 -0.1432 29. (0.00016) RY*( 4) C 1 s( 23.38%)p 2.42( 56.64%)d 0.85( 19.98%) 0.0000 0.0306 0.4802 0.0478 0.0164 -0.4342 0.0164 -0.4342 0.0164 -0.4342 0.2581 0.2581 0.2581 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.74%)p 1.18( 6.75%)d15.26( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.92%)d50.99( 98.08%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.92%)d50.96( 98.08%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 -0.1669 -0.0989 37. (0.00007) RY*( 2) H 2 s( 4.57%)p20.90( 95.43%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 -0.0989 -0.1669 41. (0.00007) RY*( 2) H 3 s( 4.57%)p20.90( 95.43%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1669 -0.0989 -0.0989 45. (0.00007) RY*( 2) H 4 s( 4.57%)p20.90( 95.43%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0962 -0.0962 -0.0962 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 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 0.0030 0.1782 -0.1751 -0.1432 -0.0021 50. (0.00094) RY*( 3) C 5 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 0.3808 0.0058 0.7818 0.2040 0.0994 0.1046 0.0021 -0.1432 51. (0.00016) RY*( 4) C 5 s( 23.38%)p 2.42( 56.64%)d 0.85( 19.98%) 0.0000 0.0306 0.4802 0.0478 -0.0164 0.4342 -0.0164 0.4342 0.0164 -0.4342 0.2581 -0.2581 -0.2581 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.74%)p 1.18( 6.75%)d15.26( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.92%)d50.99( 98.08%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.92%)d50.96( 98.08%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 0.1669 -0.0989 59. (0.00007) RY*( 2) H 6 s( 4.57%)p20.90( 95.43%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 0.0989 -0.1669 63. (0.00007) RY*( 2) H 7 s( 4.57%)p20.90( 95.43%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1669 0.0989 -0.0989 67. (0.00007) RY*( 2) H 8 s( 4.57%)p20.90( 95.43%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0962 0.0962 -0.0962 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 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 0.0030 0.1782 0.1751 0.1432 0.0021 72. (0.00094) RY*( 3) C 9 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 0.3808 0.0058 0.7818 0.2040 0.0994 -0.1046 -0.0021 0.1432 73. (0.00016) RY*( 4) C 9 s( 23.38%)p 2.42( 56.64%)d 0.85( 19.98%) 0.0000 0.0306 0.4802 0.0478 -0.0164 0.4342 0.0164 -0.4342 -0.0164 0.4342 -0.2581 0.2581 -0.2581 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.74%)p 1.18( 6.75%)d15.26( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.92%)d50.99( 98.08%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.92%)d50.96( 98.08%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1669 -0.0989 0.0989 81. (0.00007) RY*( 2) H 10 s( 4.57%)p20.90( 95.43%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 -0.1669 0.0989 85. (0.00007) RY*( 2) H 11 s( 4.57%)p20.90( 95.43%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 -0.0989 0.1669 89. (0.00007) RY*( 2) H 12 s( 4.57%)p20.90( 95.43%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0962 -0.0962 0.0962 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 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 -0.0030 0.1782 0.1751 -0.1432 -0.0021 94. (0.00094) RY*( 3) C 13 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 -0.3808 0.0058 0.7818 0.2040 -0.0994 0.1046 -0.0021 0.1432 95. (0.00016) RY*( 4) C 13 s( 23.38%)p 2.42( 56.64%)d 0.85( 19.98%) 0.0000 0.0306 0.4802 0.0478 0.0164 -0.4342 -0.0164 0.4342 -0.0164 0.4342 -0.2581 -0.2581 0.2581 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.74%)p 1.18( 6.75%)d15.26( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.67%)d18.57( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.92%)d50.99( 98.08%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.92%)d50.96( 98.08%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 0.0989 0.1669 103. (0.00007) RY*( 2) H 14 s( 4.57%)p20.90( 95.43%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1669 0.0989 0.0989 107. (0.00007) RY*( 2) H 15 s( 4.57%)p20.90( 95.43%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 0.1669 0.0989 111. (0.00007) RY*( 2) H 16 s( 4.57%)p20.90( 95.43%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.60%)d37.43( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1216 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.60%)d37.43( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1216 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.60%)d37.43( 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 117. (0.00449) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00449) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.1211 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00440) BD*( 1) C 1 - H 2 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4991 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 125. (0.00440) BD*( 1) C 1 - H 3 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4991 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 126. (0.00440) BD*( 1) C 1 - H 4 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4991 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0029 ( 64.79%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.42%) 0.6358* C 1 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) -0.0002 -0.5022 -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 ( 59.58%) -0.7719* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4971 0.0007 0.0000 -0.4971 0.0007 0.0000 -0.4971 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00440) BD*( 1) C 5 - H 6 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4991 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00440) BD*( 1) C 5 - H 7 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4991 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00440) BD*( 1) C 5 - H 8 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4991 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0029 ( 64.79%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.42%) 0.6358* C 5 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) -0.0002 -0.5022 -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 ( 59.58%) -0.7719* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4971 -0.0007 0.0000 0.4971 -0.0007 0.0000 -0.4971 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00440) BD*( 1) C 9 - H 10 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4991 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0029 ( 64.79%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 133. (0.00440) BD*( 1) C 9 - H 11 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4991 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 134. (0.00440) BD*( 1) C 9 - H 12 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4991 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.42%) 0.6358* C 9 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) -0.0002 -0.5022 -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 ( 59.58%) -0.7719* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4971 -0.0007 0.0000 -0.4971 0.0007 0.0000 0.4971 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 136. (0.00440) BD*( 1) C 13 - H 14 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4991 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 137. (0.00440) BD*( 1) C 13 - H 15 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4991 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0029 ( 64.79%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 138. (0.00440) BD*( 1) C 13 - H 16 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4991 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.42%) 0.6358* C 13 s( 25.25%)p 2.96( 74.66%)d 0.00( 0.08%) -0.0002 -0.5022 -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 ( 59.58%) -0.7719* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4971 0.0007 0.0000 0.4971 -0.0007 0.0000 0.4971 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 315.5 54.0 316.6 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 124.8 45.0 123.8 45.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 134.5 54.0 133.4 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.5 126.0 46.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.5 126.0 223.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 135.0 56.2 135.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 55.2 315.0 56.2 315.0 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 225.5 126.0 226.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 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) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.21 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.21 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.21 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /125. BD*( 1) C 1 - H 3 1.21 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.21 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.21 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /124. BD*( 1) C 1 - H 2 1.21 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.21 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.21 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 1.21 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.21 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.21 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98384 -0.69146 135(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69146 131(v) 3. BD ( 1) C 1 - H 4 1.98384 -0.69146 139(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78626 131(g),135(g),139(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69146 139(v) 6. BD ( 1) C 5 - H 7 1.98384 -0.69146 127(v) 7. BD ( 1) C 5 - H 8 1.98384 -0.69146 135(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78626 127(g),135(g),139(g),125(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98384 -0.69146 131(v) 10. BD ( 1) C 9 - H 11 1.98384 -0.69146 127(v) 11. BD ( 1) C 9 - H 12 1.98384 -0.69146 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78626 127(g),131(g),139(g),124(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69146 135(v) 14. BD ( 1) C 13 - H 15 1.98384 -0.69146 127(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69146 131(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78626 127(g),131(g),135(g),126(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25521 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25521 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25521 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25521 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49139 22. CR ( 2) P 17 1.99865 -7.46641 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96018 24. CR ( 4) P 17 1.99983 -4.96018 25. CR ( 5) P 17 1.99983 -4.96018 26. RY*( 1) C 1 0.00114 0.96576 27. RY*( 2) C 1 0.00094 0.65359 28. RY*( 3) C 1 0.00094 0.65359 29. RY*( 4) C 1 0.00016 0.83844 30. RY*( 5) C 1 0.00001 4.05539 31. RY*( 6) C 1 0.00001 2.03313 32. RY*( 7) C 1 0.00001 2.04863 33. RY*( 8) C 1 0.00001 2.05983 34. RY*( 9) C 1 0.00001 1.74786 35. RY*( 10) C 1 0.00001 1.74783 36. RY*( 1) H 2 0.00059 0.56852 37. RY*( 2) H 2 0.00007 2.06286 38. RY*( 3) H 2 0.00005 2.14042 39. RY*( 4) H 2 0.00000 2.81572 40. RY*( 1) H 3 0.00059 0.56852 41. RY*( 2) H 3 0.00007 2.06286 42. RY*( 3) H 3 0.00005 2.14042 43. RY*( 4) H 3 0.00000 2.81572 44. RY*( 1) H 4 0.00059 0.56852 45. RY*( 2) H 4 0.00007 2.06286 46. RY*( 3) H 4 0.00005 2.14042 47. RY*( 4) H 4 0.00000 2.81572 48. RY*( 1) C 5 0.00114 0.96576 49. RY*( 2) C 5 0.00094 0.65359 50. RY*( 3) C 5 0.00094 0.65359 51. RY*( 4) C 5 0.00016 0.83844 52. RY*( 5) C 5 0.00001 4.05539 53. RY*( 6) C 5 0.00001 2.03313 54. RY*( 7) C 5 0.00001 2.04863 55. RY*( 8) C 5 0.00001 2.05983 56. RY*( 9) C 5 0.00001 1.74786 57. RY*( 10) C 5 0.00001 1.74783 58. RY*( 1) H 6 0.00059 0.56852 59. RY*( 2) H 6 0.00007 2.06286 60. RY*( 3) H 6 0.00005 2.14042 61. RY*( 4) H 6 0.00000 2.81572 62. RY*( 1) H 7 0.00059 0.56852 63. RY*( 2) H 7 0.00007 2.06286 64. RY*( 3) H 7 0.00005 2.14042 65. RY*( 4) H 7 0.00000 2.81572 66. RY*( 1) H 8 0.00059 0.56852 67. RY*( 2) H 8 0.00007 2.06286 68. RY*( 3) H 8 0.00005 2.14042 69. RY*( 4) H 8 0.00000 2.81572 70. RY*( 1) C 9 0.00114 0.96576 71. RY*( 2) C 9 0.00094 0.65359 72. RY*( 3) C 9 0.00094 0.65359 73. RY*( 4) C 9 0.00016 0.83844 74. RY*( 5) C 9 0.00001 4.05539 75. RY*( 6) C 9 0.00001 2.03313 76. RY*( 7) C 9 0.00001 2.04863 77. RY*( 8) C 9 0.00001 2.05983 78. RY*( 9) C 9 0.00001 1.74786 79. RY*( 10) C 9 0.00001 1.74783 80. RY*( 1) H 10 0.00059 0.56852 81. RY*( 2) H 10 0.00007 2.06286 82. RY*( 3) H 10 0.00005 2.14042 83. RY*( 4) H 10 0.00000 2.81572 84. RY*( 1) H 11 0.00059 0.56852 85. RY*( 2) H 11 0.00007 2.06286 86. RY*( 3) H 11 0.00005 2.14042 87. RY*( 4) H 11 0.00000 2.81572 88. RY*( 1) H 12 0.00059 0.56852 89. RY*( 2) H 12 0.00007 2.06286 90. RY*( 3) H 12 0.00005 2.14042 91. RY*( 4) H 12 0.00000 2.81572 92. RY*( 1) C 13 0.00114 0.96576 93. RY*( 2) C 13 0.00094 0.65359 94. RY*( 3) C 13 0.00094 0.65359 95. RY*( 4) C 13 0.00016 0.83844 96. RY*( 5) C 13 0.00001 4.05539 97. RY*( 6) C 13 0.00001 2.03313 98. RY*( 7) C 13 0.00001 2.04863 99. RY*( 8) C 13 0.00001 2.05983 100. RY*( 9) C 13 0.00001 1.74786 101. RY*( 10) C 13 0.00001 1.74783 102. RY*( 1) H 14 0.00059 0.56852 103. RY*( 2) H 14 0.00007 2.06286 104. RY*( 3) H 14 0.00005 2.14042 105. RY*( 4) H 14 0.00000 2.81572 106. RY*( 1) H 15 0.00059 0.56852 107. RY*( 2) H 15 0.00007 2.06286 108. RY*( 3) H 15 0.00005 2.14042 109. RY*( 4) H 15 0.00000 2.81572 110. RY*( 1) H 16 0.00059 0.56852 111. RY*( 2) H 16 0.00007 2.06286 112. RY*( 3) H 16 0.00005 2.14042 113. RY*( 4) H 16 0.00000 2.81572 114. RY*( 1) P 17 0.00546 0.85511 115. RY*( 2) P 17 0.00546 0.85511 116. RY*( 3) P 17 0.00546 0.85511 117. RY*( 4) P 17 0.00449 0.65138 118. RY*( 5) P 17 0.00449 0.65138 119. RY*( 6) P 17 0.00204 0.50076 120. RY*( 7) P 17 0.00048 0.22986 121. RY*( 8) P 17 0.00048 0.22986 122. RY*( 9) P 17 0.00048 0.22986 123. RY*( 10) P 17 0.00000 3.25269 124. BD*( 1) C 1 - H 2 0.00440 0.27761 125. BD*( 1) C 1 - H 3 0.00440 0.27761 126. BD*( 1) C 1 - H 4 0.00440 0.27761 127. BD*( 1) C 1 - P 17 0.04344 0.03246 128. BD*( 1) C 5 - H 6 0.00440 0.27761 129. BD*( 1) C 5 - H 7 0.00440 0.27761 130. BD*( 1) C 5 - H 8 0.00440 0.27761 131. BD*( 1) C 5 - P 17 0.04344 0.03246 132. BD*( 1) C 9 - H 10 0.00440 0.27761 133. BD*( 1) C 9 - H 11 0.00440 0.27761 134. BD*( 1) C 9 - H 12 0.00440 0.27761 135. BD*( 1) C 9 - P 17 0.04344 0.03246 136. BD*( 1) C 13 - H 14 0.00440 0.27761 137. BD*( 1) C 13 - H 15 0.00440 0.27761 138. BD*( 1) C 13 - H 16 0.00440 0.27761 139. BD*( 1) C 13 - P 17 0.04344 0.03246 ------------------------------- Total Lewis 49.72314 ( 99.4463%) Valence non-Lewis 0.22653 ( 0.4531%) Rydberg non-Lewis 0.05033 ( 0.1007%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0034 0.0038 0.0042 23.9917 23.9917 23.9917 Low frequencies --- 159.7922 194.6080 194.6080 Diagonal vibrational polarizability: 3.5320440 3.5320440 3.5320440 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 -- 159.7922 194.6079 194.6079 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0152 0.0229 0.0229 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.02 0.01 2 1 0.20 0.00 -0.20 -0.29 0.01 0.29 -0.05 -0.04 0.05 3 1 -0.20 0.20 0.00 0.27 -0.27 0.02 0.06 -0.06 0.02 4 1 0.00 -0.20 0.20 -0.02 0.28 -0.27 0.01 0.03 -0.03 5 6 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.00 -0.01 6 1 -0.20 0.00 -0.20 0.06 -0.04 0.05 -0.29 -0.01 -0.29 7 1 0.20 -0.20 0.00 -0.03 0.03 -0.02 0.28 -0.28 -0.02 8 1 0.00 0.20 0.20 0.02 -0.07 -0.07 -0.02 0.27 0.27 9 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.02 0.01 10 1 0.00 -0.20 -0.20 -0.02 -0.29 -0.28 0.02 -0.03 -0.03 11 1 -0.20 0.00 0.20 -0.30 -0.01 0.30 -0.05 0.04 0.06 12 1 0.20 0.20 0.00 0.28 0.28 0.01 0.07 0.07 0.02 13 6 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 0.00 -0.01 14 1 -0.20 -0.20 0.00 -0.03 -0.02 -0.01 0.28 0.28 -0.02 15 1 0.00 0.20 -0.20 0.02 0.06 -0.06 -0.01 -0.28 0.28 16 1 0.20 0.00 0.20 0.05 0.04 0.05 -0.30 0.01 -0.30 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 194.6079 223.0144 223.0144 Red. masses -- 1.0255 2.3409 2.3409 Frc consts -- 0.0229 0.0686 0.0686 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.07 0.14 -0.07 -0.12 0.00 0.12 2 1 0.19 0.00 -0.19 0.00 0.29 0.00 -0.17 0.00 0.17 3 1 -0.22 0.22 0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 4 1 -0.03 -0.22 0.22 -0.15 0.15 -0.15 -0.25 -0.09 0.08 5 6 -0.01 0.00 -0.01 0.07 -0.14 -0.07 0.12 0.00 0.12 6 1 0.19 0.00 0.19 0.00 -0.29 0.00 0.17 0.00 0.17 7 1 -0.22 0.21 -0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 8 1 -0.03 -0.21 -0.22 0.15 -0.15 -0.15 0.25 0.09 0.08 9 6 0.01 0.00 -0.01 0.07 0.14 0.07 0.12 0.00 -0.12 10 1 0.03 -0.20 -0.21 0.15 0.15 0.15 0.25 -0.09 -0.08 11 1 -0.18 0.00 0.18 0.00 0.29 0.00 0.17 0.00 -0.17 12 1 0.21 0.20 -0.03 0.15 0.15 0.15 0.09 0.09 -0.25 13 6 0.01 0.00 0.01 -0.07 -0.14 0.07 -0.12 0.00 -0.12 14 1 0.21 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.25 15 1 0.03 -0.21 0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.08 16 1 -0.18 0.00 -0.18 0.00 -0.29 0.00 -0.17 0.00 -0.17 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 270.9564 270.9564 270.9564 Red. masses -- 2.4767 2.4767 2.4767 Frc consts -- 0.1071 0.1071 0.1071 IR Inten -- 1.7699 1.7699 1.7699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 -0.10 0.03 0.14 0.03 -0.11 0.00 0.11 2 1 0.00 0.25 0.00 0.10 0.28 0.10 -0.18 0.00 0.18 3 1 -0.20 0.06 -0.19 -0.04 0.14 -0.05 -0.04 0.14 0.31 4 1 -0.19 0.06 -0.20 -0.04 0.14 -0.05 -0.31 -0.14 0.04 5 6 -0.10 0.05 0.10 -0.11 0.00 -0.10 0.03 0.14 -0.03 6 1 0.00 0.25 0.01 -0.18 0.00 -0.18 0.10 0.27 -0.10 7 1 -0.20 0.06 0.20 -0.05 0.14 -0.31 -0.04 0.14 0.04 8 1 -0.19 0.06 0.20 -0.32 -0.14 -0.04 -0.04 0.14 0.04 9 6 0.10 0.05 0.10 0.04 -0.14 0.03 -0.11 0.00 0.11 10 1 0.19 0.06 0.20 -0.04 -0.14 -0.04 -0.31 0.14 0.04 11 1 0.00 0.26 0.00 0.10 -0.27 0.10 -0.18 0.00 0.18 12 1 0.20 0.06 0.19 -0.04 -0.14 -0.04 -0.05 -0.14 0.31 13 6 0.10 0.05 -0.10 -0.10 0.00 -0.11 0.03 -0.14 -0.03 14 1 0.20 0.06 -0.19 -0.04 -0.14 -0.32 -0.04 -0.14 0.04 15 1 0.20 0.06 -0.20 -0.31 0.14 -0.05 -0.04 -0.14 0.04 16 1 0.01 0.25 0.00 -0.18 0.01 -0.18 0.10 -0.27 -0.10 17 15 0.00 -0.13 0.00 0.09 0.00 0.09 0.09 0.00 -0.09 10 11 12 A1 T2 T2 Frequencies -- 614.8690 756.6976 756.6976 Red. masses -- 3.9085 3.5846 3.5846 Frc consts -- 0.8706 1.2093 1.2093 IR Inten -- 0.0000 4.2594 4.2594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.08 -0.02 -0.07 0.17 0.19 0.17 2 1 -0.14 -0.14 -0.14 -0.19 -0.26 -0.20 0.14 0.12 0.14 3 1 -0.14 -0.14 -0.14 0.07 -0.04 0.04 0.22 0.19 0.21 4 1 -0.14 -0.14 -0.14 0.05 -0.04 0.07 0.21 0.19 0.22 5 6 0.15 0.15 -0.15 -0.13 -0.07 0.11 0.00 0.02 -0.07 6 1 0.14 0.14 -0.14 -0.20 -0.27 0.24 0.13 0.09 -0.01 7 1 0.14 0.14 -0.14 -0.03 -0.14 0.08 -0.09 -0.12 0.17 8 1 0.14 0.14 -0.14 0.04 -0.04 -0.03 0.18 0.18 -0.09 9 6 0.15 -0.15 0.15 0.16 -0.13 0.16 0.10 -0.15 0.09 10 1 0.14 -0.14 0.14 0.09 -0.15 0.08 0.20 -0.13 0.22 11 1 0.14 -0.14 0.14 0.24 -0.28 0.24 0.00 0.06 0.00 12 1 0.14 -0.14 0.14 0.08 -0.14 0.09 0.22 -0.13 0.20 13 6 -0.15 0.15 0.15 0.11 -0.07 -0.13 -0.07 0.02 0.01 14 1 -0.14 0.14 0.14 -0.02 -0.05 0.03 -0.09 0.18 0.18 15 1 -0.14 0.14 0.14 0.08 -0.15 -0.04 0.17 -0.12 -0.08 16 1 -0.14 0.14 0.14 0.24 -0.27 -0.20 -0.01 0.09 0.13 17 15 0.00 0.00 0.00 -0.04 0.17 -0.04 -0.12 -0.06 -0.12 13 14 15 T2 T1 T1 Frequencies -- 756.6976 823.6039 823.6039 Red. masses -- 3.5846 1.1712 1.1712 Frc consts -- 1.2093 0.4681 0.4681 IR Inten -- 4.2594 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 -0.03 0.00 0.03 0.03 -0.06 0.03 2 1 0.07 0.01 -0.06 0.09 0.02 -0.06 0.22 0.34 0.23 3 1 -0.09 -0.16 -0.18 -0.09 -0.15 -0.18 -0.21 0.01 -0.16 4 1 0.18 0.16 0.09 0.16 0.15 0.06 -0.18 -0.01 -0.23 5 6 0.14 0.18 -0.14 0.03 -0.06 -0.03 -0.03 0.00 -0.03 6 1 0.08 0.04 -0.08 0.23 0.34 -0.22 0.05 -0.02 0.08 7 1 0.23 0.17 -0.22 -0.23 -0.01 0.18 -0.05 -0.15 0.16 8 1 0.22 0.17 -0.23 -0.16 0.01 0.21 0.18 0.15 -0.09 9 6 -0.04 0.00 0.03 -0.03 0.00 0.03 0.03 0.06 0.03 10 1 0.18 -0.16 0.09 0.16 -0.15 0.05 -0.18 0.01 -0.22 11 1 0.06 0.00 -0.07 0.08 -0.02 -0.05 0.22 -0.34 0.23 12 1 -0.09 0.16 -0.18 -0.09 0.15 -0.18 -0.22 -0.01 -0.16 13 6 0.14 -0.18 -0.14 0.03 0.06 -0.03 -0.03 0.00 -0.03 14 1 0.23 -0.16 -0.22 -0.22 0.01 0.18 -0.06 0.15 0.16 15 1 0.22 -0.16 -0.23 -0.16 -0.01 0.22 0.18 -0.15 -0.09 16 1 0.07 -0.03 -0.07 0.23 -0.34 -0.22 0.06 0.02 0.09 17 15 -0.13 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.6039 973.2951 973.2952 Red. masses -- 1.1712 1.2989 1.2989 Frc consts -- 0.4681 0.7250 0.7250 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.06 0.00 -0.06 0.03 -0.07 0.03 2 1 0.11 0.00 -0.10 -0.10 0.00 0.10 0.19 0.26 0.19 3 1 -0.11 -0.21 -0.24 0.12 0.22 0.23 -0.18 -0.01 -0.13 4 1 0.24 0.21 0.11 -0.23 -0.22 -0.12 -0.13 -0.01 -0.18 5 6 -0.04 0.00 -0.04 -0.06 0.00 -0.06 -0.03 0.07 0.03 6 1 0.10 0.00 0.11 0.10 0.00 0.10 -0.19 -0.26 0.19 7 1 -0.11 -0.21 0.24 -0.12 -0.22 0.23 0.18 0.01 -0.13 8 1 0.24 0.21 -0.11 0.23 0.22 -0.12 0.13 0.01 -0.18 9 6 0.04 0.00 -0.04 -0.06 0.00 0.06 -0.03 -0.07 -0.03 10 1 -0.24 0.21 -0.11 0.23 -0.22 0.12 0.13 -0.01 0.18 11 1 -0.11 0.00 0.11 0.10 0.00 -0.10 -0.19 0.26 -0.19 12 1 0.11 -0.21 0.24 -0.12 0.22 -0.23 0.18 -0.01 0.13 13 6 0.04 0.00 0.04 0.06 0.00 0.06 0.03 0.07 -0.03 14 1 0.11 -0.21 -0.24 0.12 -0.22 -0.23 -0.18 0.01 0.13 15 1 -0.24 0.21 0.10 -0.23 0.22 0.12 -0.13 0.01 0.18 16 1 -0.11 0.00 -0.10 -0.10 0.00 -0.10 0.19 -0.26 -0.19 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.2526 1013.2526 1013.2526 Red. masses -- 1.5940 1.5940 1.5940 Frc consts -- 0.9642 0.9642 0.9642 IR Inten -- 77.8209 77.8209 77.8209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.07 -0.02 0.08 -0.03 0.04 -0.03 0.04 2 1 0.14 -0.01 -0.15 -0.17 -0.23 -0.17 0.15 0.21 0.15 3 1 -0.12 -0.27 -0.26 0.21 0.02 0.16 -0.11 0.03 -0.06 4 1 0.27 0.27 0.13 0.14 0.00 0.21 -0.06 0.03 -0.11 5 6 -0.04 0.03 0.04 -0.02 0.08 0.02 0.07 0.00 0.07 6 1 -0.16 -0.22 0.16 -0.16 -0.22 0.17 -0.14 0.00 -0.14 7 1 0.12 -0.03 -0.06 0.20 0.01 -0.14 0.13 0.27 -0.27 8 1 0.06 -0.03 -0.12 0.15 0.01 -0.21 -0.27 -0.27 0.12 9 6 -0.07 0.00 0.07 0.02 0.08 0.02 0.04 0.03 0.04 10 1 0.26 -0.27 0.12 -0.15 0.02 -0.21 -0.06 -0.03 -0.11 11 1 0.15 -0.01 -0.14 0.16 -0.23 0.17 0.16 -0.21 0.16 12 1 -0.13 0.27 -0.27 -0.20 0.00 -0.14 -0.11 -0.03 -0.06 13 6 -0.04 -0.03 0.04 0.02 0.08 -0.02 0.07 0.00 0.07 14 1 0.11 0.03 -0.06 -0.21 0.01 0.15 0.12 -0.27 -0.27 15 1 0.05 0.03 -0.11 -0.15 0.01 0.21 -0.27 0.27 0.13 16 1 -0.15 0.20 0.15 0.17 -0.24 -0.17 -0.14 0.00 -0.14 17 15 0.07 0.00 -0.07 0.00 -0.09 0.00 -0.07 0.00 -0.07 22 23 24 T2 T2 T2 Frequencies -- 1361.9941 1361.9941 1361.9941 Red. masses -- 1.2056 1.2056 1.2056 Frc consts -- 1.3177 1.3177 1.3177 IR Inten -- 21.0985 21.0985 21.0985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.06 -0.05 -0.06 0.04 0.04 0.04 2 1 0.00 -0.03 -0.03 0.15 0.35 0.15 -0.11 -0.23 -0.10 3 1 -0.01 -0.03 -0.03 0.16 0.14 0.35 -0.09 -0.11 -0.24 4 1 -0.04 -0.01 -0.02 0.35 0.14 0.16 -0.24 -0.12 -0.09 5 6 -0.05 -0.05 0.05 0.00 0.00 0.00 0.04 0.05 -0.04 6 1 0.13 0.31 -0.13 0.02 0.01 0.01 -0.12 -0.28 0.12 7 1 0.15 0.13 -0.31 0.01 -0.01 -0.01 -0.11 -0.13 0.29 8 1 0.31 0.12 -0.15 0.00 0.01 0.00 -0.29 -0.13 0.11 9 6 -0.01 0.00 0.00 -0.06 0.05 -0.06 -0.04 0.04 -0.04 10 1 0.02 -0.02 0.00 0.34 -0.14 0.16 0.25 -0.12 0.09 11 1 0.03 -0.03 -0.01 0.15 -0.34 0.15 0.11 -0.24 0.11 12 1 0.02 0.00 0.03 0.16 -0.14 0.34 0.09 -0.12 0.25 13 6 -0.06 0.06 0.06 0.00 0.00 0.00 -0.03 0.04 0.03 14 1 0.17 -0.15 -0.37 0.01 0.01 -0.01 0.07 -0.10 -0.20 15 1 0.37 -0.15 -0.17 0.00 -0.01 0.01 0.20 -0.10 -0.07 16 1 0.16 -0.37 -0.16 0.02 0.00 0.02 0.09 -0.20 -0.09 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1389.1499 1454.2208 1454.2208 Red. masses -- 1.1846 1.0489 1.0489 Frc consts -- 1.3468 1.3069 1.3069 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.01 0.00 -0.02 0.02 -0.03 0.01 2 1 0.11 0.24 0.11 -0.17 0.03 0.19 -0.10 -0.20 -0.05 3 1 0.11 0.11 0.24 -0.10 0.01 -0.11 -0.25 0.31 0.09 4 1 0.24 0.11 0.11 0.09 -0.09 0.16 0.11 0.30 -0.21 5 6 0.04 0.04 -0.04 -0.01 0.03 0.02 -0.02 0.00 -0.01 6 1 -0.11 -0.24 0.11 0.05 0.20 -0.10 0.19 0.03 0.17 7 1 -0.11 -0.11 0.24 0.22 -0.30 0.11 0.16 -0.09 -0.09 8 1 -0.24 -0.11 0.11 -0.09 -0.31 -0.25 -0.11 0.01 0.10 9 6 0.04 -0.04 0.04 0.01 0.00 -0.02 0.02 0.03 0.01 10 1 -0.24 0.11 -0.11 0.09 0.09 0.16 0.11 -0.30 -0.22 11 1 -0.11 0.24 -0.11 -0.17 -0.03 0.19 -0.10 0.20 -0.05 12 1 -0.11 0.11 -0.24 -0.10 -0.01 -0.11 -0.25 -0.31 0.09 13 6 -0.04 0.04 0.04 -0.01 -0.03 0.02 -0.02 0.00 -0.01 14 1 0.11 -0.11 -0.24 0.22 0.30 0.11 0.16 0.09 -0.09 15 1 0.24 -0.11 -0.11 -0.09 0.31 -0.25 -0.11 -0.01 0.10 16 1 0.11 -0.24 -0.11 0.05 -0.20 -0.10 0.19 -0.03 0.17 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1454.2208 1461.6911 1461.6911 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3069 1.3131 1.3131 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.02 0.00 -0.02 -0.01 0.02 -0.01 2 1 0.26 0.00 -0.26 -0.25 0.00 0.25 0.07 0.17 0.07 3 1 0.18 -0.07 0.14 -0.18 0.07 -0.14 0.19 -0.25 -0.08 4 1 -0.14 0.08 -0.18 0.14 -0.07 0.18 -0.08 -0.25 0.19 5 6 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.01 -0.02 -0.01 6 1 0.26 0.00 0.26 0.25 0.00 0.25 -0.07 -0.17 0.07 7 1 0.18 -0.07 -0.14 0.18 -0.07 -0.14 -0.19 0.25 -0.08 8 1 -0.14 0.08 0.18 -0.14 0.07 0.18 0.08 0.25 0.19 9 6 0.02 0.00 -0.02 -0.02 0.00 0.02 0.01 0.02 0.01 10 1 0.14 0.07 0.18 -0.14 -0.07 -0.18 0.08 -0.25 -0.19 11 1 -0.26 0.00 0.26 0.25 0.00 -0.25 -0.07 0.17 -0.07 12 1 -0.18 -0.08 -0.14 0.18 0.07 0.14 -0.19 -0.25 0.08 13 6 0.02 0.00 0.02 0.02 0.00 0.02 -0.01 -0.02 0.01 14 1 -0.18 -0.07 0.14 -0.18 -0.07 0.14 0.19 0.25 0.08 15 1 0.14 0.07 -0.18 0.14 0.07 -0.18 -0.08 0.25 -0.19 16 1 -0.25 0.00 -0.25 -0.25 0.00 -0.25 0.07 -0.17 -0.07 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.1756 1481.1756 1481.1756 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3456 1.3456 1.3456 IR Inten -- 25.5276 25.5276 25.5276 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 2 1 -0.31 0.00 0.31 -0.05 -0.11 -0.04 -0.07 -0.18 -0.07 3 1 -0.23 0.08 -0.18 -0.13 0.19 0.08 -0.18 0.24 0.07 4 1 0.18 -0.08 0.23 0.08 0.19 -0.13 0.07 0.24 -0.18 5 6 0.00 -0.02 0.00 0.02 0.00 0.02 0.01 -0.02 -0.01 6 1 -0.04 -0.11 0.05 -0.31 -0.01 -0.30 -0.06 -0.18 0.08 7 1 -0.12 0.18 -0.08 -0.23 0.09 0.18 -0.18 0.25 -0.08 8 1 0.07 0.19 0.12 0.19 -0.07 -0.22 0.07 0.25 0.19 9 6 0.02 0.00 -0.02 0.00 0.02 0.00 -0.01 -0.02 -0.01 10 1 0.18 0.08 0.23 0.07 -0.18 -0.12 -0.08 0.25 0.19 11 1 -0.31 0.00 0.31 -0.04 0.10 -0.04 0.08 -0.19 0.08 12 1 -0.23 -0.08 -0.18 -0.12 -0.18 0.07 0.19 0.25 -0.08 13 6 0.00 0.02 0.00 0.02 0.00 0.02 -0.01 -0.02 0.01 14 1 -0.12 -0.18 -0.08 -0.22 -0.07 0.19 0.19 0.25 0.07 15 1 0.07 -0.18 0.12 0.18 0.09 -0.23 -0.08 0.25 -0.18 16 1 -0.04 0.11 0.05 -0.31 -0.01 -0.31 0.08 -0.18 -0.06 17 15 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 34 35 36 T2 T2 T2 Frequencies -- 3063.7337 3063.7337 3063.7337 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7134 5.7134 5.7134 IR Inten -- 4.8910 4.8910 4.8910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.02 0.02 0.02 2 1 0.18 -0.18 0.18 0.00 0.00 0.00 -0.22 0.23 -0.22 3 1 0.18 0.18 -0.18 0.00 0.00 0.00 -0.23 -0.23 0.23 4 1 -0.18 0.18 0.17 0.01 -0.01 -0.01 0.23 -0.23 -0.23 5 6 -0.01 -0.01 0.01 0.02 0.02 -0.02 0.00 0.00 0.00 6 1 0.16 -0.16 -0.16 -0.24 0.24 0.24 0.01 -0.01 -0.01 7 1 0.16 0.16 0.16 -0.24 -0.24 -0.25 0.01 0.01 0.01 8 1 -0.16 0.16 -0.16 0.25 -0.24 0.24 0.00 0.00 0.00 9 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.02 -0.02 0.02 10 1 0.16 0.15 -0.15 0.00 0.00 0.00 0.25 0.24 -0.24 11 1 -0.16 -0.16 -0.16 0.01 0.01 0.01 -0.24 -0.24 -0.24 12 1 -0.15 0.15 0.15 0.01 -0.01 -0.01 -0.24 0.24 0.25 13 6 0.01 -0.01 -0.01 0.02 -0.02 -0.02 0.00 0.00 0.00 14 1 -0.17 0.17 -0.18 -0.23 0.23 -0.23 -0.01 0.01 -0.01 15 1 0.17 0.17 0.17 0.23 0.23 0.23 0.01 0.01 0.01 16 1 -0.18 -0.18 0.18 -0.23 -0.23 0.23 -0.01 -0.01 0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3065.8542 3157.0096 3157.0096 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7225 6.4935 6.4935 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.00 0.03 -0.02 0.04 -0.02 2 1 -0.17 0.17 -0.17 -0.01 0.00 0.01 0.24 -0.23 0.24 3 1 -0.17 -0.17 0.17 0.20 0.21 -0.20 -0.12 -0.11 0.12 4 1 0.17 -0.17 -0.17 0.20 -0.21 -0.20 0.12 -0.11 -0.12 5 6 -0.01 -0.01 0.01 0.03 0.00 0.03 0.02 -0.04 -0.02 6 1 0.17 -0.17 -0.17 0.01 0.00 0.01 -0.24 0.23 0.24 7 1 0.17 0.17 0.17 -0.20 -0.21 -0.20 0.12 0.11 0.12 8 1 -0.17 0.17 -0.17 -0.20 0.21 -0.20 -0.12 0.11 -0.12 9 6 -0.01 0.01 -0.01 0.03 0.00 -0.03 0.02 0.04 0.02 10 1 -0.17 -0.17 0.17 -0.20 -0.21 0.20 -0.12 -0.11 0.12 11 1 0.17 0.17 0.17 0.01 0.00 -0.01 -0.24 -0.23 -0.24 12 1 0.17 -0.17 -0.17 -0.20 0.21 0.20 0.12 -0.11 -0.12 13 6 0.01 -0.01 -0.01 -0.03 0.00 -0.03 -0.02 -0.04 0.02 14 1 -0.17 0.17 -0.17 0.20 -0.21 0.20 -0.12 0.11 -0.12 15 1 0.17 0.17 0.17 0.20 0.21 0.20 0.12 0.11 0.12 16 1 -0.17 -0.17 0.17 -0.01 0.00 -0.01 0.24 0.23 -0.24 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3157.5074 3157.5074 3157.5074 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4835 6.4835 6.4835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.03 -0.05 0.02 0.03 0.00 -0.03 2 1 0.05 -0.05 0.04 -0.28 0.28 -0.29 0.01 0.00 0.00 3 1 -0.17 -0.17 0.16 0.12 0.11 -0.11 -0.20 -0.21 0.20 4 1 -0.12 0.12 0.12 -0.16 0.16 0.17 -0.20 0.21 0.20 5 6 -0.02 0.05 0.03 -0.03 0.01 -0.02 0.03 0.00 0.03 6 1 0.29 -0.28 -0.28 0.04 -0.05 -0.05 0.00 0.00 0.01 7 1 -0.17 -0.16 -0.16 0.11 0.12 0.11 -0.20 -0.21 -0.20 8 1 0.11 -0.11 0.12 0.16 -0.17 0.16 -0.20 0.21 -0.20 9 6 0.02 -0.01 -0.03 0.03 0.05 0.02 -0.03 0.00 0.03 10 1 -0.11 -0.12 0.11 -0.16 -0.16 0.17 0.20 0.21 -0.20 11 1 0.05 0.05 0.04 -0.29 -0.28 -0.29 0.00 0.00 0.01 12 1 -0.16 0.17 0.16 0.13 -0.11 -0.12 0.20 -0.21 -0.20 13 6 -0.02 -0.05 0.03 -0.03 -0.01 -0.02 -0.03 0.00 -0.03 14 1 -0.17 0.16 -0.16 0.12 -0.12 0.12 0.20 -0.21 0.20 15 1 0.12 0.11 0.13 0.16 0.17 0.17 0.20 0.21 0.20 16 1 0.29 0.28 -0.29 0.04 0.05 -0.05 -0.01 0.00 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3159.4791 3159.4791 3159.4791 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4964 6.4964 6.4964 IR Inten -- 3.7180 3.7180 3.7180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 -0.03 0.02 0.00 0.02 -0.04 0.02 2 1 -0.06 0.05 -0.05 0.15 -0.15 0.16 -0.24 0.23 -0.24 3 1 0.26 0.26 -0.25 0.01 0.02 -0.01 0.14 0.13 -0.13 4 1 0.21 -0.21 -0.21 0.16 -0.16 -0.16 -0.11 0.11 0.12 5 6 0.00 0.03 0.03 -0.04 0.01 -0.03 0.02 -0.04 -0.02 6 1 0.17 -0.16 -0.17 0.05 -0.06 -0.06 -0.23 0.22 0.23 7 1 -0.17 -0.17 -0.17 0.20 0.21 0.20 0.12 0.11 0.11 8 1 -0.01 0.01 0.00 0.26 -0.26 0.26 -0.12 0.12 -0.13 9 6 -0.03 0.01 0.04 -0.03 -0.03 0.00 -0.02 -0.04 -0.02 10 1 0.20 0.21 -0.20 0.16 0.16 -0.17 0.12 0.12 -0.13 11 1 -0.08 -0.07 -0.06 0.16 0.16 0.17 0.23 0.22 0.23 12 1 0.27 -0.27 -0.26 0.01 -0.02 -0.01 -0.12 0.11 0.11 13 6 0.00 -0.02 0.03 -0.04 -0.01 -0.03 -0.02 -0.04 0.02 14 1 -0.16 0.16 -0.16 0.20 -0.21 0.20 -0.13 0.13 -0.13 15 1 -0.02 -0.02 -0.01 0.26 0.27 0.26 0.11 0.11 0.12 16 1 0.15 0.15 -0.15 0.06 0.06 -0.07 0.24 0.23 -0.24 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.29930 545.29930 545.29930 X 0.00000 0.89967 -0.43658 Y 0.00000 0.43658 0.89967 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15884 0.15884 0.15884 Rotational constants (GHZ): 3.30963 3.30963 3.30963 Zero-point vibrational energy 401175.9 (Joules/Mol) 95.88334 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 229.91 280.00 280.00 280.00 320.87 (Kelvin) 320.87 389.85 389.85 389.85 884.66 1088.72 1088.72 1088.72 1184.98 1184.98 1184.98 1400.35 1400.35 1457.84 1457.84 1457.84 1959.60 1959.60 1959.60 1998.67 2092.30 2092.30 2092.30 2103.04 2103.04 2131.08 2131.08 2131.08 4408.02 4408.02 4408.02 4411.07 4542.23 4542.23 4542.94 4542.94 4542.94 4545.78 4545.78 4545.78 Zero-point correction= 0.152800 (Hartree/Particle) Thermal correction to Energy= 0.161300 Thermal correction to Enthalpy= 0.162244 Thermal correction to Gibbs Free Energy= 0.123652 Sum of electronic and zero-point Energies= -500.674230 Sum of electronic and thermal Energies= -500.665731 Sum of electronic and thermal Enthalpies= -500.664786 Sum of electronic and thermal Free Energies= -500.703378 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.217 30.251 81.223 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.648 Vibrational 99.440 24.289 20.136 Vibration 1 0.622 1.892 2.552 Vibration 2 0.635 1.847 2.183 Vibration 3 0.635 1.847 2.183 Vibration 4 0.635 1.847 2.183 Vibration 5 0.649 1.806 1.934 Vibration 6 0.649 1.806 1.934 Vibration 7 0.675 1.727 1.590 Vibration 8 0.675 1.727 1.590 Vibration 9 0.675 1.727 1.590 Vibration 10 0.974 1.000 0.425 Q Log10(Q) Ln(Q) Total Bot 0.133024D-56 -56.876069 -130.961989 Total V=0 0.255167D+14 13.406825 30.870354 Vib (Bot) 0.324199D-68 -68.489188 -157.702184 Vib (Bot) 1 0.126526D+01 0.102179 0.235277 Vib (Bot) 2 0.102669D+01 0.011438 0.026337 Vib (Bot) 3 0.102669D+01 0.011438 0.026337 Vib (Bot) 4 0.102669D+01 0.011438 0.026337 Vib (Bot) 5 0.885828D+00 -0.052651 -0.121233 Vib (Bot) 6 0.885828D+00 -0.052651 -0.121233 Vib (Bot) 7 0.712909D+00 -0.146966 -0.338402 Vib (Bot) 8 0.712909D+00 -0.146966 -0.338402 Vib (Bot) 9 0.712909D+00 -0.146966 -0.338402 Vib (Bot) 10 0.239127D+00 -0.621371 -1.430759 Vib (V=0) 0.621878D+02 1.793706 4.130160 Vib (V=0) 1 0.186047D+01 0.269623 0.620829 Vib (V=0) 2 0.164197D+01 0.215364 0.495894 Vib (V=0) 3 0.164197D+01 0.215364 0.495894 Vib (V=0) 4 0.164197D+01 0.215364 0.495894 Vib (V=0) 5 0.151720D+01 0.181042 0.416865 Vib (V=0) 6 0.151720D+01 0.181042 0.416865 Vib (V=0) 7 0.137077D+01 0.136964 0.315372 Vib (V=0) 8 0.137077D+01 0.136964 0.315372 Vib (V=0) 9 0.137077D+01 0.136964 0.315372 Vib (V=0) 10 0.105424D+01 0.022939 0.052820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120121D+05 4.079618 9.393667 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000090409 2 1 0.000006156 -0.000003554 -0.000006230 3 1 0.000000000 0.000007108 -0.000006230 4 1 -0.000006156 -0.000003554 -0.000006230 5 6 0.000000000 -0.000085239 -0.000030136 6 1 -0.000006156 0.000004689 0.000005428 7 1 0.000000000 0.000008243 -0.000004625 8 1 0.000006156 0.000004689 0.000005428 9 6 -0.000073819 0.000042619 -0.000030136 10 1 0.000007139 0.000002987 0.000005428 11 1 0.000007139 -0.000004122 -0.000004625 12 1 0.000000983 -0.000007676 0.000005428 13 6 0.000073819 0.000042619 -0.000030136 14 1 -0.000000983 -0.000007676 0.000005428 15 1 -0.000007139 -0.000004122 -0.000004625 16 1 -0.000007139 0.000002987 0.000005428 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090409 RMS 0.000025731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00097 0.00151 0.00151 0.00151 0.00423 Eigenvalues --- 0.00423 0.00724 0.00724 0.00724 0.03884 Eigenvalues --- 0.03884 0.03884 0.03923 0.05248 0.05248 Eigenvalues --- 0.05248 0.06198 0.06198 0.09890 0.09890 Eigenvalues --- 0.09890 0.10177 0.10177 0.10177 0.11146 Eigenvalues --- 0.11146 0.16004 0.16004 0.16004 0.20356 Eigenvalues --- 0.35796 0.35796 0.35796 0.56720 0.65070 Eigenvalues --- 0.65070 0.65070 0.72716 0.72716 0.72716 Eigenvalues --- 0.83533 0.83533 0.83533 0.86506 0.86506 Angle between quadratic step and forces= 44.87 degrees. ClnCor: largest displacement from symmetrization is 2.03D-11 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.02D-15 for atom 8. 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 3.43206 0.00009 0.00000 0.00038 0.00038 3.43244 X2 1.68199 0.00001 0.00000 0.00007 0.00007 1.68206 Y2 -0.97110 0.00000 0.00000 -0.00004 -0.00004 -0.97114 Z2 4.13651 -0.00001 0.00000 0.00017 0.00017 4.13668 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.94220 0.00001 0.00000 0.00008 0.00008 1.94228 Z3 4.13651 -0.00001 0.00000 0.00017 0.00017 4.13668 X4 -1.68199 -0.00001 0.00000 -0.00007 -0.00007 -1.68206 Y4 -0.97110 0.00000 0.00000 -0.00004 -0.00004 -0.97114 Z4 4.13651 -0.00001 0.00000 0.00017 0.00017 4.13668 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -3.23578 -0.00009 0.00000 -0.00036 -0.00036 -3.23614 Z5 -1.14402 -0.00003 0.00000 -0.00013 -0.00013 -1.14415 X6 -1.68199 -0.00001 0.00000 -0.00007 -0.00007 -1.68206 Y6 -4.22364 0.00000 0.00000 -0.00018 -0.00018 -4.22382 Z6 -0.46327 0.00001 0.00000 -0.00002 -0.00002 -0.46329 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -3.25254 0.00001 0.00000 -0.00014 -0.00014 -3.25268 Z7 -3.20996 0.00000 0.00000 -0.00013 -0.00013 -3.21009 X8 1.68199 0.00001 0.00000 0.00007 0.00007 1.68206 Y8 -4.22364 0.00000 0.00000 -0.00018 -0.00018 -4.22382 Z8 -0.46327 0.00001 0.00000 -0.00002 -0.00002 -0.46329 X9 -2.80227 -0.00007 0.00000 -0.00031 -0.00031 -2.80258 Y9 1.61789 0.00004 0.00000 0.00018 0.00018 1.61807 Z9 -1.14402 -0.00003 0.00000 -0.00013 -0.00013 -1.14415 X10 -2.81678 0.00001 0.00000 -0.00012 -0.00012 -2.81690 Y10 3.56847 0.00000 0.00000 0.00015 0.00015 3.56862 Z10 -0.46327 0.00001 0.00000 -0.00002 -0.00002 -0.46329 X11 -2.81678 0.00001 0.00000 -0.00012 -0.00012 -2.81690 Y11 1.62627 0.00000 0.00000 0.00007 0.00007 1.62634 Z11 -3.20996 0.00000 0.00000 -0.00013 -0.00013 -3.21009 X12 -4.49877 0.00000 0.00000 -0.00019 -0.00019 -4.49896 Y12 0.65517 -0.00001 0.00000 0.00003 0.00003 0.65520 Z12 -0.46327 0.00001 0.00000 -0.00002 -0.00002 -0.46329 X13 2.80227 0.00007 0.00000 0.00031 0.00031 2.80258 Y13 1.61789 0.00004 0.00000 0.00018 0.00018 1.61807 Z13 -1.14402 -0.00003 0.00000 -0.00013 -0.00013 -1.14415 X14 4.49877 0.00000 0.00000 0.00019 0.00019 4.49896 Y14 0.65517 -0.00001 0.00000 0.00003 0.00003 0.65520 Z14 -0.46327 0.00001 0.00000 -0.00002 -0.00002 -0.46329 X15 2.81678 -0.00001 0.00000 0.00012 0.00012 2.81690 Y15 1.62627 0.00000 0.00000 0.00007 0.00007 1.62634 Z15 -3.20996 0.00000 0.00000 -0.00013 -0.00013 -3.21009 X16 2.81678 -0.00001 0.00000 0.00012 0.00012 2.81690 Y16 3.56847 0.00000 0.00000 0.00015 0.00015 3.56862 Z16 -0.46327 0.00001 0.00000 -0.00002 -0.00002 -0.46329 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000381 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-6.583716D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-036|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| CG1417|23-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity integral=grid=ultrafine||[PMe4]+ Frequency||1,1|C,-0.00000000 25,-0.0000000029,1.81616824|H,0.890073119,-0.5138839618,2.18894609|H,- 0.0000000016,1.0277679104,2.1889460914|H,-0.8900731264,-0.5138839593,2 .1889460876|C,-0.0000000015,-1.7122998359,-0.6053894155|H,-0.890073125 4,-2.2350528148,-0.2451542599|H,0.,-1.7211688565,-1.6986375807|H,0.890 07312,-2.2350528172,-0.2451542574|C,-1.4828951559,0.8561499218,-0.6053 894131|H,-1.4905759538,1.8883523464,-0.2451542536|H,-1.4905759532,0.86 0584435,-1.6986375783|H,-2.3806490785,0.3467004767,-0.2451542575|C,1.4 828951599,0.8561499178,-0.605389409|H,2.3806490802,0.3467004702,-0.245 1542509|H,1.4905759602,0.8605844309,-1.6986375742|H,1.4905759596,1.888 3523424,-0.2451542495|P,0.,0.0000000002,0.0000000006||Version=EM64W-G0 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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 15:04:50 2019.