Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4996. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xyk17\Desktop\3rdyearlab\XYK17_tmp_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; ---------------------------- [P(Ch3)4]+ frequency and MOs ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04862 1.04862 1.04862 H 1.68331 0.42446 1.68331 H 1.68331 1.68331 0.42446 H 0.42446 1.68331 1.68331 C -1.04862 -1.04862 1.04862 H -1.68331 -0.42446 1.68331 H -1.68331 -1.68331 0.42446 H -0.42446 -1.68331 1.68331 C -1.04862 1.04862 -1.04862 H -0.42446 1.68331 -1.68331 H -1.68331 0.42446 -1.68331 H -1.68331 1.68331 -0.42446 C 1.04862 -1.04862 -1.04862 H 1.68331 -0.42446 -1.68331 H 1.68331 -1.68331 -0.42446 H 0.42446 -1.68331 -1.68331 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048618 1.048618 1.048618 2 1 0 1.683309 0.424461 1.683309 3 1 0 1.683309 1.683309 0.424461 4 1 0 0.424461 1.683309 1.683309 5 6 0 -1.048618 -1.048618 1.048618 6 1 0 -1.683309 -0.424461 1.683309 7 1 0 -1.683309 -1.683309 0.424461 8 1 0 -0.424461 -1.683309 1.683309 9 6 0 -1.048618 1.048618 -1.048618 10 1 0 -0.424461 1.683309 -1.683309 11 1 0 -1.683309 0.424461 -1.683309 12 1 0 -1.683309 1.683309 -0.424461 13 6 0 1.048618 -1.048618 -1.048618 14 1 0 1.683309 -0.424461 -1.683309 15 1 0 1.683309 -1.683309 -0.424461 16 1 0 0.424461 -1.683309 -1.683309 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093269 0.000000 3 H 1.093269 1.780280 0.000000 4 H 1.093269 1.780280 1.780280 0.000000 5 C 2.965940 3.167999 3.913620 3.167999 0.000000 6 H 3.167999 3.472000 4.166714 2.980837 1.093269 7 H 3.913620 4.166714 4.761117 4.166714 1.093269 8 H 3.167999 2.980837 4.166714 3.472000 1.093269 9 C 2.965940 3.913620 3.167999 3.167999 2.965940 10 H 3.167999 4.166714 2.980837 3.472000 3.913620 11 H 3.913620 4.761117 4.166714 4.166714 3.167999 12 H 3.167999 4.166714 3.472000 2.980837 3.167999 13 C 2.965940 3.167999 3.167999 3.913620 2.965940 14 H 3.167999 3.472000 2.980837 4.166714 3.913620 15 H 3.167999 2.980837 3.472000 4.166714 3.167999 16 H 3.913620 4.166714 4.166714 4.761117 3.167999 17 P 1.816260 2.418104 2.418104 2.418104 1.816260 6 7 8 9 10 6 H 0.000000 7 H 1.780280 0.000000 8 H 1.780280 1.780280 0.000000 9 C 3.167999 3.167999 3.913620 0.000000 10 H 4.166714 4.166714 4.761117 1.093269 0.000000 11 H 3.472000 2.980837 4.166714 1.093269 1.780280 12 H 2.980837 3.472000 4.166714 1.093269 1.780280 13 C 3.913620 3.167999 3.167999 2.965940 3.167999 14 H 4.761117 4.166714 4.166714 3.167999 2.980837 15 H 4.166714 3.472000 2.980837 3.913620 4.166714 16 H 4.166714 2.980837 3.472000 3.167999 3.472000 17 P 2.418104 2.418104 2.418104 1.816260 2.418104 11 12 13 14 15 11 H 0.000000 12 H 1.780280 0.000000 13 C 3.167999 3.913620 0.000000 14 H 3.472000 4.166714 1.093269 0.000000 15 H 4.166714 4.761117 1.093269 1.780280 0.000000 16 H 2.980837 4.166714 1.093269 1.780280 1.780280 17 P 2.418104 2.418104 1.816260 2.418104 2.418104 16 17 16 H 0.000000 17 P 2.418104 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 1.048618 1.048618 1.048618 2 1 0 1.683309 0.424461 1.683309 3 1 0 1.683309 1.683309 0.424461 4 1 0 0.424461 1.683309 1.683309 5 6 0 -1.048618 -1.048618 1.048618 6 1 0 -1.683309 -0.424461 1.683309 7 1 0 -1.683309 -1.683309 0.424461 8 1 0 -0.424461 -1.683309 1.683309 9 6 0 -1.048618 1.048618 -1.048618 10 1 0 -0.424461 1.683309 -1.683309 11 1 0 -1.683309 0.424461 -1.683309 12 1 0 -1.683309 1.683309 -0.424461 13 6 0 1.048618 -1.048618 -1.048618 14 1 0 1.683309 -0.424461 -1.683309 15 1 0 1.683309 -1.683309 -0.424461 16 1 0 0.424461 -1.683309 -1.683309 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095029 3.3095029 3.3095029 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 262.6977705061 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) = -500.827030327 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 0.10549890D+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= 3.20D+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= 4.72D-04 4.26D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.93D-06 4.86D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.02D-08 2.65D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.36D-11 1.92D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.51D-13 9.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.58D-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 -- -77.34282 -10.37611 -10.37611 -10.37611 -10.37610 Alpha occ. eigenvalues -- -6.80824 -4.96979 -4.96979 -4.96979 -0.99280 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73299 -0.63379 Alpha occ. eigenvalues -- -0.63379 -0.63379 -0.60230 -0.60230 -0.57878 Alpha occ. eigenvalues -- -0.57878 -0.57878 -0.53929 -0.53929 -0.53929 Alpha virt. eigenvalues -- -0.11001 -0.11001 -0.11001 -0.10156 -0.05090 Alpha virt. eigenvalues -- -0.04127 -0.04127 -0.03826 -0.03826 -0.03826 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19725 0.19725 0.19725 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43577 0.43577 0.43577 Alpha virt. eigenvalues -- 0.46733 0.46733 0.46733 0.47403 0.56963 Alpha virt. eigenvalues -- 0.56963 0.57692 0.57692 0.57692 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71105 0.71627 0.71627 0.71627 0.74113 Alpha virt. eigenvalues -- 0.74113 0.81623 0.81623 0.81623 1.09577 Alpha virt. eigenvalues -- 1.09577 1.09577 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23834 1.30730 1.30730 1.50585 1.50585 Alpha virt. eigenvalues -- 1.50585 1.75122 1.85228 1.85228 1.85228 Alpha virt. eigenvalues -- 1.85326 1.87430 1.87430 1.88002 1.88002 Alpha virt. eigenvalues -- 1.88002 1.93271 1.93271 1.93271 1.96551 Alpha virt. eigenvalues -- 1.96551 1.96551 2.14690 2.14690 2.14690 Alpha virt. eigenvalues -- 2.19124 2.19124 2.19124 2.19425 2.19425 Alpha virt. eigenvalues -- 2.41956 2.47499 2.47499 2.47499 2.61141 Alpha virt. eigenvalues -- 2.61141 2.65372 2.65372 2.65372 2.67393 Alpha virt. eigenvalues -- 2.67393 2.67393 2.95839 3.00666 3.00666 Alpha virt. eigenvalues -- 3.00666 3.22461 3.22461 3.22461 3.24338 Alpha virt. eigenvalues -- 3.24338 3.25157 3.25157 3.25157 3.34976 Alpha virt. eigenvalues -- 4.26252 4.27348 4.27348 4.27348 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34282 -10.37611 -10.37611 -10.37611 -10.37610 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 5 2PZ -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 6 3S 0.00069 -0.00777 -0.00777 -0.00777 -0.00964 7 3PX 0.00004 0.00047 0.00027 0.00027 0.00135 8 3PY 0.00004 0.00027 0.00047 0.00027 0.00135 9 3PZ 0.00004 0.00027 0.00027 0.00047 0.00135 10 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 13 4XY -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 14 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 15 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 17 2S -0.00033 0.00082 0.00157 0.00082 0.00047 18 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 19 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 20 3PZ 0.00003 0.00009 0.00001 0.00006 0.00008 21 3 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 22 2S -0.00033 0.00082 0.00082 0.00157 0.00047 23 3PX 0.00003 0.00006 0.00009 0.00001 0.00008 24 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 25 3PZ -0.00001 -0.00007 -0.00007 -0.00010 -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 0.00006 0.00009 0.00008 30 3PZ 0.00003 0.00001 0.00009 0.00006 0.00008 31 5 C 1S 0.00000 -0.49646 -0.49646 0.49646 0.49650 32 2S 0.00007 -0.02504 -0.02504 0.02504 0.02531 33 2PX 0.00005 -0.00016 -0.00011 0.00011 0.00011 34 2PY 0.00005 -0.00011 -0.00016 0.00011 0.00011 35 2PZ -0.00005 0.00011 0.00011 -0.00016 -0.00011 36 3S 0.00069 0.00777 0.00777 -0.00777 -0.00964 37 3PX -0.00004 0.00047 0.00027 -0.00027 -0.00135 38 3PY -0.00004 0.00027 0.00047 -0.00027 -0.00135 39 3PZ 0.00004 -0.00027 -0.00027 0.00047 0.00135 40 4XX -0.00004 0.00447 0.00453 -0.00453 -0.00452 41 4YY -0.00004 0.00453 0.00447 -0.00453 -0.00452 42 4ZZ -0.00004 0.00453 0.00453 -0.00447 -0.00452 43 4XY -0.00008 0.00005 0.00005 -0.00008 -0.00012 44 4XZ 0.00008 -0.00005 -0.00008 0.00005 0.00012 45 4YZ 0.00008 -0.00008 -0.00005 0.00005 0.00012 46 6 H 1S -0.00007 0.00005 0.00009 -0.00005 0.00000 47 2S -0.00033 -0.00082 -0.00157 0.00082 0.00047 48 3PX -0.00003 0.00006 0.00001 -0.00009 -0.00008 49 3PY 0.00001 -0.00007 -0.00010 0.00007 0.00009 50 3PZ 0.00003 -0.00009 -0.00001 0.00006 0.00008 51 7 H 1S -0.00007 0.00005 0.00005 -0.00009 0.00000 52 2S -0.00033 -0.00082 -0.00082 0.00157 0.00047 53 3PX -0.00003 0.00006 0.00009 -0.00001 -0.00008 54 3PY -0.00003 0.00009 0.00006 -0.00001 -0.00008 55 3PZ -0.00001 0.00007 0.00007 -0.00010 -0.00009 56 8 H 1S -0.00007 0.00009 0.00005 -0.00005 0.00000 57 2S -0.00033 -0.00157 -0.00082 0.00082 0.00047 58 3PX 0.00001 -0.00010 -0.00007 0.00007 0.00009 59 3PY -0.00003 0.00001 0.00006 -0.00009 -0.00008 60 3PZ 0.00003 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-0.00058 -0.00058 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00638 137 5XY 0.00000 0.01565 138 5XZ 0.00000 0.00000 0.01565 139 5YZ 0.00000 0.00000 0.00000 0.01565 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68070 3 2PX 0.71158 4 2PY 0.71158 5 2PZ 0.71158 6 3S 0.69079 7 3PX 0.34139 8 3PY 0.34139 9 3PZ 0.34139 10 4XX -0.01113 11 4YY -0.01113 12 4ZZ -0.01113 13 4XY 0.00731 14 4XZ 0.00731 15 4YZ 0.00731 16 2 H 1S 0.51538 17 2S 0.27857 18 3PX 0.00442 19 3PY 0.00399 20 3PZ 0.00442 21 3 H 1S 0.51538 22 2S 0.27857 23 3PX 0.00442 24 3PY 0.00442 25 3PZ 0.00399 26 4 H 1S 0.51538 27 2S 0.27857 28 3PX 0.00399 29 3PY 0.00442 30 3PZ 0.00442 31 5 C 1S 1.99197 32 2S 0.68070 33 2PX 0.71158 34 2PY 0.71158 35 2PZ 0.71158 36 3S 0.69079 37 3PX 0.34139 38 3PY 0.34139 39 3PZ 0.34139 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 0.51538 47 2S 0.27857 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51538 52 2S 0.27857 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51538 57 2S 0.27857 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68070 63 2PX 0.71158 64 2PY 0.71158 65 2PZ 0.71158 66 3S 0.69079 67 3PX 0.34139 68 3PY 0.34139 69 3PZ 0.34139 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 0.51538 77 2S 0.27857 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51538 82 2S 0.27857 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51538 87 2S 0.27857 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68070 93 2PX 0.71158 94 2PY 0.71158 95 2PZ 0.71158 96 3S 0.69079 97 3PX 0.34139 98 3PY 0.34139 99 3PZ 0.34139 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 0.51538 107 2S 0.27857 108 3PX 0.00442 109 3PY 0.00399 110 3PZ 0.00442 111 15 H 1S 0.51538 112 2S 0.27857 113 3PX 0.00442 114 3PY 0.00442 115 3PZ 0.00399 116 16 H 1S 0.51538 117 2S 0.27857 118 3PX 0.00399 119 3PY 0.00442 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 0.79627 128 3PY 0.79627 129 3PZ 0.79627 130 4S 0.14947 131 4PX 0.13214 132 4PY 0.13214 133 4PZ 0.13214 134 5XX 0.00065 135 5YY 0.00065 136 5ZZ 0.00065 137 5XY 0.05766 138 5XZ 0.05766 139 5YZ 0.05766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135677 0.377520 0.377520 0.377520 -0.032282 -0.001797 2 H 0.377520 0.484046 -0.016353 -0.016353 -0.001797 -0.000137 3 H 0.377520 -0.016353 0.484046 -0.016353 0.001670 0.000006 4 H 0.377520 -0.016353 -0.016353 0.484046 -0.001797 0.000786 5 C -0.032282 -0.001797 0.001670 -0.001797 5.135677 0.377520 6 H -0.001797 -0.000137 0.000006 0.000786 0.377520 0.484046 7 H 0.001670 0.000006 -0.000029 0.000006 0.377520 -0.016353 8 H -0.001797 0.000786 0.000006 -0.000137 0.377520 -0.016353 9 C -0.032282 0.001670 -0.001797 -0.001797 -0.032282 -0.001797 10 H -0.001797 0.000006 0.000786 -0.000137 0.001670 0.000006 11 H 0.001670 -0.000029 0.000006 0.000006 -0.001797 -0.000137 12 H -0.001797 0.000006 -0.000137 0.000786 -0.001797 0.000786 13 C -0.032282 -0.001797 -0.001797 0.001670 -0.032282 0.001670 14 H -0.001797 -0.000137 0.000786 0.000006 0.001670 -0.000029 15 H -0.001797 0.000786 -0.000137 0.000006 -0.001797 0.000006 16 H 0.001670 0.000006 0.000006 -0.000029 -0.001797 0.000006 17 P 0.345297 -0.021446 -0.021446 -0.021446 0.345297 -0.021446 7 8 9 10 11 12 1 C 0.001670 -0.001797 -0.032282 -0.001797 0.001670 -0.001797 2 H 0.000006 0.000786 0.001670 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001797 0.000786 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001797 -0.000137 0.000006 0.000786 5 C 0.377520 0.377520 -0.032282 0.001670 -0.001797 -0.001797 6 H -0.016353 -0.016353 -0.001797 0.000006 -0.000137 0.000786 7 H 0.484046 -0.016353 -0.001797 0.000006 0.000786 -0.000137 8 H -0.016353 0.484046 0.001670 -0.000029 0.000006 0.000006 9 C -0.001797 0.001670 5.135677 0.377520 0.377520 0.377520 10 H 0.000006 -0.000029 0.377520 0.484046 -0.016353 -0.016353 11 H 0.000786 0.000006 0.377520 -0.016353 0.484046 -0.016353 12 H -0.000137 0.000006 0.377520 -0.016353 -0.016353 0.484046 13 C -0.001797 -0.001797 -0.032282 -0.001797 -0.001797 0.001670 14 H 0.000006 0.000006 -0.001797 0.000786 -0.000137 0.000006 15 H -0.000137 0.000786 0.001670 0.000006 0.000006 -0.000029 16 H 0.000786 -0.000137 -0.001797 -0.000137 0.000786 0.000006 17 P -0.021446 -0.021446 0.345297 -0.021446 -0.021446 -0.021446 13 14 15 16 17 1 C -0.032282 -0.001797 -0.001797 0.001670 0.345297 2 H -0.001797 -0.000137 0.000786 0.000006 -0.021446 3 H -0.001797 0.000786 -0.000137 0.000006 -0.021446 4 H 0.001670 0.000006 0.000006 -0.000029 -0.021446 5 C -0.032282 0.001670 -0.001797 -0.001797 0.345297 6 H 0.001670 -0.000029 0.000006 0.000006 -0.021446 7 H -0.001797 0.000006 -0.000137 0.000786 -0.021446 8 H -0.001797 0.000006 0.000786 -0.000137 -0.021446 9 C -0.032282 -0.001797 0.001670 -0.001797 0.345297 10 H -0.001797 0.000786 0.000006 -0.000137 -0.021446 11 H -0.001797 -0.000137 0.000006 0.000786 -0.021446 12 H 0.001670 0.000006 -0.000029 0.000006 -0.021446 13 C 5.135677 0.377520 0.377520 0.377520 0.345297 14 H 0.377520 0.484046 -0.016353 -0.016353 -0.021446 15 H 0.377520 -0.016353 0.484046 -0.016353 -0.021446 16 H 0.377520 -0.016353 -0.016353 0.484046 -0.021446 17 P 0.345297 -0.021446 -0.021446 -0.021446 13.151142 Mulliken charges: 1 1 C -0.510918 2 H 0.193221 3 H 0.193221 4 H 0.193221 5 C -0.510918 6 H 0.193221 7 H 0.193221 8 H 0.193221 9 C -0.510918 10 H 0.193221 11 H 0.193221 12 H 0.193221 13 C -0.510918 14 H 0.193221 15 H 0.193221 16 H 0.193221 17 P 0.725019 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068745 5 C 0.068745 9 C 0.068745 13 C 0.068745 17 P 0.725019 APT charges: 1 1 C -0.269746 2 H 0.068830 3 H 0.068830 4 H 0.068830 5 C -0.269746 6 H 0.068830 7 H 0.068830 8 H 0.068830 9 C -0.269746 10 H 0.068830 11 H 0.068830 12 H 0.068830 13 C -0.269746 14 H 0.068830 15 H 0.068830 16 H 0.068830 17 P 1.253020 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063255 5 C -0.063255 9 C -0.063255 13 C -0.063255 17 P 1.253020 Electronic spatial extent (au): = 603.0302 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= -31.2653 YY= -31.2653 ZZ= -31.2653 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= 1.9790 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8253 YYYY= -246.8253 ZZZZ= -246.8253 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3934 XXZZ= -74.3934 YYZZ= -74.3934 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626977705061D+02 E-N=-1.693613215161D+03 KE= 4.978553331582D+02 Symmetry A KE= 2.853340749115D+02 Symmetry B1 KE= 7.084041941556D+01 Symmetry B2 KE= 7.084041941556D+01 Symmetry B3 KE= 7.084041941556D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342817 106.043705 2 (T2)--O -10.376107 15.881636 3 (T2)--O -10.376107 15.881636 4 (T2)--O -10.376107 15.881636 5 (A1)--O -10.376102 15.882443 6 (A1)--O -6.808244 15.682443 7 (T2)--O -4.969786 14.704857 8 (T2)--O -4.969786 14.704857 9 (T2)--O -4.969786 14.704857 10 (A1)--O -0.992802 1.499442 11 (T2)--O -0.890881 1.374232 12 (T2)--O -0.890881 1.374232 13 (T2)--O -0.890881 1.374232 14 (A1)--O -0.732986 1.627692 15 (T2)--O -0.633786 1.029711 16 (T2)--O -0.633786 1.029711 17 (T2)--O -0.633786 1.029711 18 (E)--O -0.602296 0.965656 19 (E)--O -0.602296 0.965656 20 (T1)--O -0.578784 1.048176 21 (T1)--O -0.578784 1.048176 22 (T1)--O -0.578784 1.048176 23 (T2)--O -0.539285 1.381597 24 (T2)--O -0.539285 1.381597 25 (T2)--O -0.539285 1.381597 26 (T2)--V -0.110011 1.504063 27 (T2)--V -0.110011 1.504063 28 (T2)--V -0.110011 1.504063 29 (A1)--V -0.101561 0.892874 30 (A1)--V -0.050899 2.726623 31 (E)--V -0.041274 0.829368 32 (E)--V -0.041274 0.829368 33 (T2)--V -0.038262 0.862900 34 (T2)--V -0.038262 0.862900 35 (T2)--V -0.038262 0.862900 36 (T2)--V 0.006380 1.143687 37 (T2)--V 0.006380 1.143687 38 (T2)--V 0.006380 1.143687 39 (T1)--V 0.025580 1.012204 40 (T1)--V 0.025580 1.012204 41 (T1)--V 0.025580 1.012204 42 (T2)--V 0.197246 1.951926 43 (T2)--V 0.197246 1.951926 44 (T2)--V 0.197246 1.951926 45 (E)--V 0.247607 1.735045 46 (E)--V 0.247607 1.735045 47 (A1)--V 0.296742 1.650535 48 (T2)--V 0.435767 1.925150 49 (T2)--V 0.435767 1.925150 50 (T2)--V 0.435767 1.925150 51 (T2)--V 0.467329 1.878485 52 (T2)--V 0.467329 1.878485 53 (T2)--V 0.467329 1.878485 54 (A1)--V 0.474028 1.859663 55 (E)--V 0.569630 1.890896 56 (E)--V 0.569630 1.890896 57 (T1)--V 0.576925 1.779572 58 (T1)--V 0.576925 1.779572 59 (T1)--V 0.576925 1.779572 60 (T2)--V 0.685468 2.264998 61 (T2)--V 0.685468 2.264998 62 (T2)--V 0.685468 2.264998 63 (T1)--V 0.697368 2.477467 64 (T1)--V 0.697368 2.477467 65 (T1)--V 0.697368 2.477467 66 (A1)--V 0.711051 2.552113 67 (T2)--V 0.716268 2.658001 68 (T2)--V 0.716268 2.658001 69 (T2)--V 0.716268 2.658001 70 (E)--V 0.741131 2.422314 71 (E)--V 0.741131 2.422314 72 (T2)--V 0.816231 2.753010 73 (T2)--V 0.816231 2.753010 74 (T2)--V 0.816231 2.753010 75 (T2)--V 1.095768 2.254824 76 (T2)--V 1.095768 2.254824 77 (T2)--V 1.095768 2.254824 78 (T1)--V 1.228262 2.454604 79 (T1)--V 1.228262 2.454604 80 (T1)--V 1.228262 2.454604 81 (A1)--V 1.238336 2.314655 82 (E)--V 1.307305 2.554153 83 (E)--V 1.307305 2.554153 84 (T2)--V 1.505853 2.729480 85 (T2)--V 1.505853 2.729480 86 (T2)--V 1.505853 2.729480 87 (A1)--V 1.751222 3.728301 88 (T1)--V 1.852280 2.841542 89 (T1)--V 1.852280 2.841542 90 (T1)--V 1.852280 2.841542 91 (A2)--V 1.853261 2.835605 92 (E)--V 1.874295 3.113358 93 (E)--V 1.874295 3.113358 94 (T2)--V 1.880020 3.197066 95 (T2)--V 1.880020 3.197066 96 (T2)--V 1.880020 3.197066 97 (T1)--V 1.932714 3.277189 98 (T1)--V 1.932714 3.277189 99 (T1)--V 1.932714 3.277189 100 (T2)--V 1.965514 3.592006 101 (T2)--V 1.965514 3.592006 102 (T2)--V 1.965514 3.592006 103 (T1)--V 2.146900 3.208785 104 (T1)--V 2.146900 3.208785 105 (T1)--V 2.146900 3.208785 106 (T2)--V 2.191240 3.328175 107 (T2)--V 2.191240 3.328175 108 (T2)--V 2.191240 3.328175 109 (E)--V 2.194246 3.379488 110 (E)--V 2.194246 3.379488 111 (A1)--V 2.419561 3.507142 112 (T2)--V 2.474992 3.540356 113 (T2)--V 2.474992 3.540356 114 (T2)--V 2.474992 3.540356 115 (E)--V 2.611412 3.784035 116 (E)--V 2.611412 3.784035 117 (T1)--V 2.653720 3.780654 118 (T1)--V 2.653720 3.780654 119 (T1)--V 2.653720 3.780654 120 (T2)--V 2.673934 3.825474 121 (T2)--V 2.673934 3.825474 122 (T2)--V 2.673934 3.825474 123 (A1)--V 2.958388 5.191214 124 (T2)--V 3.006656 4.925930 125 (T2)--V 3.006656 4.925930 126 (T2)--V 3.006656 4.925930 127 (T2)--V 3.224612 5.073424 128 (T2)--V 3.224612 5.073424 129 (T2)--V 3.224612 5.073424 130 (E)--V 3.243380 5.076288 131 (E)--V 3.243380 5.076288 132 (T1)--V 3.251569 5.055400 133 (T1)--V 3.251569 5.055400 134 (T1)--V 3.251569 5.055400 135 (A1)--V 3.349765 10.516920 136 (A1)--V 4.262517 9.986656 137 (T2)--V 4.273483 10.005246 138 (T2)--V 4.273483 10.005246 139 (T2)--V 4.273483 10.005246 Total kinetic energy from orbitals= 4.978553331582D+02 Exact polarizability: 60.513 0.000 60.513 0.000 0.000 60.513 Approx polarizability: 83.283 0.000 83.283 0.000 0.000 83.283 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [P(Ch3)4]+ frequency and MOs Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25524 2 C 1 S Val( 2S) 1.20595 -0.52900 3 C 1 S Ryd( 3S) 0.00142 1.00830 4 C 1 S Ryd( 4S) 0.00001 4.10829 5 C 1 px Val( 2p) 1.28203 -0.31707 6 C 1 px Ryd( 3p) 0.00146 0.48997 7 C 1 py Val( 2p) 1.28203 -0.31707 8 C 1 py Ryd( 3p) 0.00146 0.48997 9 C 1 pz Val( 2p) 1.28203 -0.31707 10 C 1 pz Ryd( 3p) 0.00146 0.48997 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 1.75467 15 C 1 dz2 Ryd( 3d) 0.00010 1.75467 16 H 2 S Val( 1S) 0.70114 -0.07624 17 H 2 S Ryd( 2S) 0.00056 0.49629 18 H 2 px Ryd( 2p) 0.00017 2.37136 19 H 2 py Ryd( 2p) 0.00014 2.35321 20 H 2 pz Ryd( 2p) 0.00017 2.37136 21 H 3 S Val( 1S) 0.70114 -0.07624 22 H 3 S Ryd( 2S) 0.00056 0.49629 23 H 3 px Ryd( 2p) 0.00017 2.37136 24 H 3 py Ryd( 2p) 0.00017 2.37136 25 H 3 pz Ryd( 2p) 0.00014 2.35321 26 H 4 S Val( 1S) 0.70114 -0.07624 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00014 2.35321 29 H 4 py Ryd( 2p) 0.00017 2.37136 30 H 4 pz Ryd( 2p) 0.00017 2.37136 31 C 5 S Cor( 1S) 1.99942 -10.25524 32 C 5 S Val( 2S) 1.20595 -0.52900 33 C 5 S Ryd( 3S) 0.00142 1.00830 34 C 5 S Ryd( 4S) 0.00001 4.10829 35 C 5 px Val( 2p) 1.28203 -0.31707 36 C 5 px Ryd( 3p) 0.00146 0.48997 37 C 5 py Val( 2p) 1.28203 -0.31707 38 C 5 py Ryd( 3p) 0.00146 0.48997 39 C 5 pz Val( 2p) 1.28203 -0.31707 40 C 5 pz Ryd( 3p) 0.00146 0.48997 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 1.75467 45 C 5 dz2 Ryd( 3d) 0.00010 1.75467 46 H 6 S Val( 1S) 0.70114 -0.07624 47 H 6 S Ryd( 2S) 0.00056 0.49629 48 H 6 px Ryd( 2p) 0.00017 2.37136 49 H 6 py Ryd( 2p) 0.00014 2.35321 50 H 6 pz Ryd( 2p) 0.00017 2.37136 51 H 7 S Val( 1S) 0.70114 -0.07624 52 H 7 S Ryd( 2S) 0.00056 0.49629 53 H 7 px Ryd( 2p) 0.00017 2.37136 54 H 7 py Ryd( 2p) 0.00017 2.37136 55 H 7 pz Ryd( 2p) 0.00014 2.35321 56 H 8 S Val( 1S) 0.70114 -0.07624 57 H 8 S Ryd( 2S) 0.00056 0.49629 58 H 8 px Ryd( 2p) 0.00014 2.35321 59 H 8 py Ryd( 2p) 0.00017 2.37136 60 H 8 pz Ryd( 2p) 0.00017 2.37136 61 C 9 S Cor( 1S) 1.99942 -10.25524 62 C 9 S Val( 2S) 1.20595 -0.52900 63 C 9 S Ryd( 3S) 0.00142 1.00830 64 C 9 S Ryd( 4S) 0.00001 4.10829 65 C 9 px Val( 2p) 1.28203 -0.31707 66 C 9 px Ryd( 3p) 0.00146 0.48997 67 C 9 py Val( 2p) 1.28203 -0.31707 68 C 9 py Ryd( 3p) 0.00146 0.48997 69 C 9 pz Val( 2p) 1.28203 -0.31707 70 C 9 pz Ryd( 3p) 0.00146 0.48997 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 1.75467 75 C 9 dz2 Ryd( 3d) 0.00010 1.75467 76 H 10 S Val( 1S) 0.70114 -0.07624 77 H 10 S Ryd( 2S) 0.00056 0.49629 78 H 10 px Ryd( 2p) 0.00014 2.35321 79 H 10 py Ryd( 2p) 0.00017 2.37136 80 H 10 pz Ryd( 2p) 0.00017 2.37136 81 H 11 S Val( 1S) 0.70114 -0.07624 82 H 11 S Ryd( 2S) 0.00056 0.49629 83 H 11 px Ryd( 2p) 0.00017 2.37136 84 H 11 py Ryd( 2p) 0.00014 2.35321 85 H 11 pz Ryd( 2p) 0.00017 2.37136 86 H 12 S Val( 1S) 0.70114 -0.07624 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00017 2.37136 89 H 12 py Ryd( 2p) 0.00017 2.37136 90 H 12 pz Ryd( 2p) 0.00014 2.35321 91 C 13 S Cor( 1S) 1.99942 -10.25524 92 C 13 S Val( 2S) 1.20595 -0.52900 93 C 13 S Ryd( 3S) 0.00142 1.00830 94 C 13 S Ryd( 4S) 0.00001 4.10829 95 C 13 px Val( 2p) 1.28203 -0.31707 96 C 13 px Ryd( 3p) 0.00146 0.48997 97 C 13 py Val( 2p) 1.28203 -0.31707 98 C 13 py Ryd( 3p) 0.00146 0.48997 99 C 13 pz Val( 2p) 1.28203 -0.31707 100 C 13 pz Ryd( 3p) 0.00146 0.48997 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 1.75467 105 C 13 dz2 Ryd( 3d) 0.00010 1.75467 106 H 14 S Val( 1S) 0.70114 -0.07624 107 H 14 S Ryd( 2S) 0.00056 0.49629 108 H 14 px Ryd( 2p) 0.00017 2.37136 109 H 14 py Ryd( 2p) 0.00014 2.35321 110 H 14 pz Ryd( 2p) 0.00017 2.37136 111 H 15 S Val( 1S) 0.70114 -0.07624 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00017 2.37136 114 H 15 py Ryd( 2p) 0.00017 2.37136 115 H 15 pz Ryd( 2p) 0.00014 2.35321 116 H 16 S Val( 1S) 0.70114 -0.07624 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00014 2.35321 119 H 16 py Ryd( 2p) 0.00017 2.37136 120 H 16 pz Ryd( 2p) 0.00017 2.37136 121 P 17 S Cor( 1S) 2.00000 -76.49147 122 P 17 S Cor( 2S) 1.99865 -7.46659 123 P 17 S Val( 3S) 1.03671 -0.56874 124 P 17 S Ryd( 4S) 0.00204 0.50113 125 P 17 S Ryd( 5S) 0.00000 3.25266 126 P 17 px Cor( 2p) 1.99983 -4.96016 127 P 17 px Val( 3p) 0.75039 -0.24739 128 P 17 px Ryd( 4p) 0.00056 0.22891 129 P 17 py Cor( 2p) 1.99983 -4.96016 130 P 17 py Val( 3p) 0.75039 -0.24739 131 P 17 py Ryd( 4p) 0.00056 0.22891 132 P 17 pz Cor( 2p) 1.99983 -4.96016 133 P 17 pz Val( 3p) 0.75039 -0.24739 134 P 17 pz Ryd( 4p) 0.00056 0.22891 135 P 17 dxy Ryd( 3d) 0.01133 0.87844 136 P 17 dxz Ryd( 3d) 0.01133 0.87844 137 P 17 dyz Ryd( 3d) 0.01133 0.87844 138 P 17 dx2y2 Ryd( 3d) 0.00449 0.65136 139 P 17 dz2 Ryd( 3d) 0.00449 0.65136 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 -1.06028 1.99942 5.05203 0.00883 7.06028 H 2 0.29782 0.00000 0.70114 0.00104 0.70218 H 3 0.29782 0.00000 0.70114 0.00104 0.70218 H 4 0.29782 0.00000 0.70114 0.00104 0.70218 C 5 -1.06028 1.99942 5.05203 0.00883 7.06028 H 6 0.29782 0.00000 0.70114 0.00104 0.70218 H 7 0.29782 0.00000 0.70114 0.00104 0.70218 H 8 0.29782 0.00000 0.70114 0.00104 0.70218 C 9 -1.06028 1.99942 5.05203 0.00883 7.06028 H 10 0.29782 0.00000 0.70114 0.00104 0.70218 H 11 0.29782 0.00000 0.70114 0.00104 0.70218 H 12 0.29782 0.00000 0.70114 0.00104 0.70218 C 13 -1.06028 1.99942 5.05203 0.00883 7.06028 H 14 0.29782 0.00000 0.70114 0.00104 0.70218 H 15 0.29782 0.00000 0.70114 0.00104 0.70218 H 16 0.29782 0.00000 0.70114 0.00104 0.70218 P 17 1.66729 9.99813 3.28790 0.04668 13.33271 ======================================================================= * Total * 1.00000 17.99581 31.90966 0.09453 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90966 ( 99.7177% of 32) Natural Minimal Basis 49.90547 ( 99.8109% of 50) Natural Rydberg Basis 0.09453 ( 0.1891% 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 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 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 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 3. (1.98384) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 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 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.43%) 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 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98384) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98384) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98384) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98031) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 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 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98384) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 10. (1.98384) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 11. (1.98384) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 12. (1.98031) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 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 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 13. (1.98384) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 14. (1.98384) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 15. (1.98384) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 16. (1.98031) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.43%) 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 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.77%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0962 0.0962 0.0962 0.0000 0.0000 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 -0.0031 0.1783 -0.1752 0.1433 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 -0.3807 0.0058 0.7818 0.2041 -0.0994 -0.1047 0.0021 -0.1433 29. (0.00016) RY*( 4) C 1 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 0.0164 -0.4342 0.0164 -0.4342 0.0164 -0.4342 0.2580 0.2580 0.2580 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.92%)d50.96( 98.08%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.93( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.0990 -0.1672 -0.0990 37. (0.00007) RY*( 2) H 2 s( 4.58%)p20.85( 95.42%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.0990 -0.0990 -0.1672 41. (0.00007) RY*( 2) H 3 s( 4.58%)p20.85( 95.42%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.1672 -0.0990 -0.0990 45. (0.00007) RY*( 2) H 4 s( 4.58%)p20.85( 95.42%) 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( 2.77%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0962 -0.0962 -0.0962 0.0000 0.0000 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 0.0031 0.1783 -0.1752 -0.1433 -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 0.3807 0.0058 0.7818 0.2041 0.0994 0.1047 0.0021 -0.1433 51. (0.00016) RY*( 4) C 5 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 -0.0164 0.4342 -0.0164 0.4342 0.0164 -0.4342 0.2580 -0.2580 -0.2580 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.92%)d50.96( 98.08%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.93( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.0990 0.1672 -0.0990 59. (0.00007) RY*( 2) H 6 s( 4.58%)p20.85( 95.42%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.0990 0.0990 -0.1672 63. (0.00007) RY*( 2) H 7 s( 4.58%)p20.85( 95.42%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.1672 0.0990 -0.0990 67. (0.00007) RY*( 2) H 8 s( 4.58%)p20.85( 95.42%) 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( 2.77%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0962 0.0962 -0.0962 0.0000 0.0000 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 0.0031 0.1783 0.1752 0.1433 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 0.3807 0.0058 0.7818 0.2041 0.0994 -0.1047 -0.0021 0.1433 73. (0.00016) RY*( 4) C 9 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 -0.0164 0.4342 0.0164 -0.4342 -0.0164 0.4342 -0.2580 0.2580 -0.2580 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.92%)d50.96( 98.08%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.93( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.1672 -0.0990 0.0990 81. (0.00007) RY*( 2) H 10 s( 4.58%)p20.85( 95.42%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.0990 -0.1672 0.0990 85. (0.00007) RY*( 2) H 11 s( 4.58%)p20.85( 95.42%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.0990 -0.0990 0.1672 89. (0.00007) RY*( 2) H 12 s( 4.58%)p20.85( 95.42%) 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( 2.77%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0962 -0.0962 0.0962 0.0000 0.0000 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 -0.0031 0.1783 0.1752 -0.1433 -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 -0.3807 0.0058 0.7818 0.2041 -0.0994 0.1047 -0.0021 0.1433 95. (0.00016) RY*( 4) C 13 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 0.0164 -0.4342 -0.0164 0.4342 -0.0164 0.4342 -0.2580 -0.2580 0.2580 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.92%)d50.96( 98.08%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.93( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.0990 0.1672 0.0990 103. (0.00007) RY*( 2) H 14 s( 4.58%)p20.85( 95.42%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.0990 0.0990 0.1672 107. (0.00007) RY*( 2) H 15 s( 4.58%)p20.85( 95.42%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.1672 0.0990 0.0990 111. (0.00007) RY*( 2) H 16 s( 4.58%)p20.85( 95.42%) 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%)d37.50( 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 -0.1214 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%)d37.50( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1214 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%)d37.50( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1214 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( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.1209 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1209 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.1209 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 127. (0.04345) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 135. (0.04345) BD*( 1) C 9 - P 17 ( 40.43%) 0.6358* C 9 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 315.5 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 14 125.5 44.5 126.0 43.4 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 55.2 315.0 56.2 315.0 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 225.5 126.0 226.6 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 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /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 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /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 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98384 -0.69149 135(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69149 131(v) 3. BD ( 1) C 1 - H 4 1.98384 -0.69149 139(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78619 131(g),135(g),139(g),129(v) 133(v),138(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69149 139(v) 6. BD ( 1) C 5 - H 7 1.98384 -0.69149 127(v) 7. BD ( 1) C 5 - H 8 1.98384 -0.69149 135(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78619 127(g),135(g),139(g),125(v) 132(v),136(v) 9. BD ( 1) C 9 - H 10 1.98384 -0.69149 131(v) 10. BD ( 1) C 9 - H 11 1.98384 -0.69149 127(v) 11. BD ( 1) C 9 - H 12 1.98384 -0.69149 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78619 127(g),131(g),139(g),124(v) 130(v),137(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69149 131(v) 14. BD ( 1) C 13 - H 15 1.98384 -0.69149 135(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69149 127(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78619 127(g),131(g),135(g),126(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25523 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25523 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25523 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25523 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49146 22. CR ( 2) P 17 1.99865 -7.46634 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96016 24. CR ( 4) P 17 1.99983 -4.96016 25. CR ( 5) P 17 1.99983 -4.96016 26. RY*( 1) C 1 0.00114 0.96577 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 0.83823 30. RY*( 5) C 1 0.00001 4.05537 31. RY*( 6) C 1 0.00001 2.03316 32. RY*( 7) C 1 0.00001 2.04862 33. RY*( 8) C 1 0.00001 2.05979 34. RY*( 9) C 1 0.00001 1.74788 35. RY*( 10) C 1 0.00001 1.74784 36. RY*( 1) H 2 0.00059 0.56869 37. RY*( 2) H 2 0.00007 2.06272 38. RY*( 3) H 2 0.00005 2.14042 39. RY*( 4) H 2 0.00000 2.81567 40. RY*( 1) H 3 0.00059 0.56869 41. RY*( 2) H 3 0.00007 2.06272 42. RY*( 3) H 3 0.00005 2.14042 43. RY*( 4) H 3 0.00000 2.81567 44. RY*( 1) H 4 0.00059 0.56869 45. RY*( 2) H 4 0.00007 2.06272 46. RY*( 3) H 4 0.00005 2.14042 47. RY*( 4) H 4 0.00000 2.81567 48. RY*( 1) C 5 0.00114 0.96577 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 0.83823 52. RY*( 5) C 5 0.00001 4.05537 53. RY*( 6) C 5 0.00001 2.03316 54. RY*( 7) C 5 0.00001 2.04862 55. RY*( 8) C 5 0.00001 2.05979 56. RY*( 9) C 5 0.00001 1.74788 57. RY*( 10) C 5 0.00001 1.74784 58. RY*( 1) H 6 0.00059 0.56869 59. RY*( 2) H 6 0.00007 2.06272 60. RY*( 3) H 6 0.00005 2.14042 61. RY*( 4) H 6 0.00000 2.81567 62. RY*( 1) H 7 0.00059 0.56869 63. RY*( 2) H 7 0.00007 2.06272 64. RY*( 3) H 7 0.00005 2.14042 65. RY*( 4) H 7 0.00000 2.81567 66. RY*( 1) H 8 0.00059 0.56869 67. RY*( 2) H 8 0.00007 2.06272 68. RY*( 3) H 8 0.00005 2.14042 69. RY*( 4) H 8 0.00000 2.81567 70. RY*( 1) C 9 0.00114 0.96577 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 0.83823 74. RY*( 5) C 9 0.00001 4.05537 75. RY*( 6) C 9 0.00001 2.03316 76. RY*( 7) C 9 0.00001 2.04862 77. RY*( 8) C 9 0.00001 2.05979 78. RY*( 9) C 9 0.00001 1.74788 79. RY*( 10) C 9 0.00001 1.74784 80. RY*( 1) H 10 0.00059 0.56869 81. RY*( 2) H 10 0.00007 2.06272 82. RY*( 3) H 10 0.00005 2.14042 83. RY*( 4) H 10 0.00000 2.81567 84. RY*( 1) H 11 0.00059 0.56869 85. RY*( 2) H 11 0.00007 2.06272 86. RY*( 3) H 11 0.00005 2.14042 87. RY*( 4) H 11 0.00000 2.81567 88. RY*( 1) H 12 0.00059 0.56869 89. RY*( 2) H 12 0.00007 2.06272 90. RY*( 3) H 12 0.00005 2.14042 91. RY*( 4) H 12 0.00000 2.81567 92. RY*( 1) C 13 0.00114 0.96577 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 0.83823 96. RY*( 5) C 13 0.00001 4.05537 97. RY*( 6) C 13 0.00001 2.03316 98. RY*( 7) C 13 0.00001 2.04862 99. RY*( 8) C 13 0.00001 2.05979 100. RY*( 9) C 13 0.00001 1.74788 101. RY*( 10) C 13 0.00001 1.74784 102. RY*( 1) H 14 0.00059 0.56869 103. RY*( 2) H 14 0.00007 2.06272 104. RY*( 3) H 14 0.00005 2.14042 105. RY*( 4) H 14 0.00000 2.81567 106. RY*( 1) H 15 0.00059 0.56869 107. RY*( 2) H 15 0.00007 2.06272 108. RY*( 3) H 15 0.00005 2.14042 109. RY*( 4) H 15 0.00000 2.81567 110. RY*( 1) H 16 0.00059 0.56869 111. RY*( 2) H 16 0.00007 2.06272 112. RY*( 3) H 16 0.00005 2.14042 113. RY*( 4) H 16 0.00000 2.81567 114. RY*( 1) P 17 0.00546 0.85513 115. RY*( 2) P 17 0.00546 0.85513 116. RY*( 3) P 17 0.00546 0.85513 117. RY*( 4) P 17 0.00449 0.65136 118. RY*( 5) P 17 0.00449 0.65136 119. RY*( 6) P 17 0.00204 0.50086 120. RY*( 7) P 17 0.00048 0.22988 121. RY*( 8) P 17 0.00048 0.22988 122. RY*( 9) P 17 0.00048 0.22988 123. RY*( 10) P 17 0.00000 3.25266 124. BD*( 1) C 1 - H 2 0.00439 0.27762 125. BD*( 1) C 1 - H 3 0.00439 0.27762 126. BD*( 1) C 1 - H 4 0.00439 0.27762 127. BD*( 1) C 1 - P 17 0.04345 0.03238 128. BD*( 1) C 5 - H 6 0.00439 0.27762 129. BD*( 1) C 5 - H 7 0.00439 0.27762 130. BD*( 1) C 5 - H 8 0.00439 0.27762 131. BD*( 1) C 5 - P 17 0.04345 0.03238 132. BD*( 1) C 9 - H 10 0.00439 0.27762 133. BD*( 1) C 9 - H 11 0.00439 0.27762 134. BD*( 1) C 9 - H 12 0.00439 0.27762 135. BD*( 1) C 9 - P 17 0.04345 0.03238 136. BD*( 1) C 13 - H 14 0.00439 0.27762 137. BD*( 1) C 13 - H 15 0.00439 0.27762 138. BD*( 1) C 13 - H 16 0.00439 0.27762 139. BD*( 1) C 13 - P 17 0.04345 0.03238 ------------------------------- 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 --- -0.0023 -0.0020 -0.0013 24.0125 24.0125 24.0125 Low frequencies --- 159.9844 194.7639 194.7639 Diagonal vibrational polarizability: 3.5302704 3.5302704 3.5302704 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 -- 159.9844 194.7639 194.7639 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 0.00 -0.01 0.01 -0.01 0.01 0.00 2 1 0.20 0.00 -0.20 -0.22 -0.02 0.22 -0.20 0.03 0.20 3 1 -0.20 0.20 0.00 0.22 -0.22 0.03 0.17 -0.17 0.00 4 1 0.00 -0.20 0.20 0.00 0.20 -0.20 -0.03 0.20 -0.20 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 6 1 -0.20 0.00 -0.20 -0.20 -0.03 -0.20 0.23 -0.02 0.22 7 1 0.20 -0.20 0.00 0.20 -0.21 -0.03 -0.20 0.20 0.00 8 1 0.00 0.20 0.20 0.00 0.18 0.18 0.03 -0.23 -0.22 9 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 10 1 0.00 -0.20 -0.20 0.00 -0.19 -0.19 -0.03 -0.21 -0.21 11 1 -0.20 0.00 0.20 -0.22 0.02 0.22 -0.21 -0.03 0.20 12 1 0.20 0.20 0.00 0.22 0.22 0.03 0.18 0.18 0.00 13 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 14 1 0.20 0.00 0.20 -0.20 0.03 -0.20 0.22 0.02 0.22 15 1 -0.20 -0.20 0.00 0.20 0.20 -0.03 -0.19 -0.19 0.00 16 1 0.00 0.20 -0.20 0.00 -0.17 0.17 0.03 0.22 -0.22 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 -- 194.7639 222.9616 222.9616 Red. masses -- 1.0255 2.3410 2.3410 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 0.21 0.03 -0.15 0.15 -0.15 -0.08 0.09 0.25 4 1 -0.03 -0.21 0.22 -0.15 0.15 -0.15 -0.25 -0.09 0.09 5 6 -0.01 0.00 -0.01 0.07 -0.14 -0.07 0.12 0.00 0.12 6 1 0.18 0.00 0.18 0.00 -0.29 0.00 0.17 0.00 0.17 7 1 -0.21 0.21 -0.03 0.15 -0.15 -0.15 0.08 -0.09 0.25 8 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.09 9 6 0.01 0.00 -0.01 0.07 0.14 0.07 0.12 0.00 -0.12 10 1 0.03 -0.21 -0.21 0.15 0.15 0.15 0.25 -0.09 -0.09 11 1 -0.18 0.00 0.18 0.00 0.29 0.00 0.17 0.00 -0.17 12 1 0.21 0.21 -0.03 0.15 0.15 0.15 0.08 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 -0.19 0.00 -0.19 0.00 -0.29 0.00 -0.17 0.00 -0.17 15 1 0.22 0.22 0.03 -0.15 -0.15 0.15 -0.08 -0.09 -0.25 16 1 0.03 -0.22 0.22 -0.15 -0.15 0.15 -0.25 0.09 -0.09 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 -- 270.8879 270.8879 270.8879 Red. masses -- 2.4767 2.4767 2.4767 Frc consts -- 0.1071 0.1071 0.1071 IR Inten -- 1.7714 1.7714 1.7714 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 -0.05 0.14 -0.04 -0.04 0.14 0.31 4 1 -0.19 0.06 -0.20 -0.05 0.14 -0.04 -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 0.01 -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 0.03 -0.14 0.04 -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 -0.04 -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 0.01 0.25 0.00 -0.18 0.00 -0.18 0.10 -0.27 -0.10 15 1 0.20 0.06 -0.19 -0.04 -0.14 -0.32 -0.04 -0.14 0.04 16 1 0.20 0.06 -0.20 -0.31 0.14 -0.05 -0.04 -0.14 0.04 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 -- 614.7215 756.5553 756.5553 Red. masses -- 3.9094 3.5862 3.5862 Frc consts -- 0.8704 1.2094 1.2094 IR Inten -- 0.0000 4.2579 4.2579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.07 0.00 -0.07 0.18 0.19 0.18 2 1 -0.14 -0.14 -0.14 -0.19 -0.25 -0.19 0.15 0.13 0.15 3 1 -0.14 -0.14 -0.14 0.08 -0.03 0.06 0.22 0.19 0.21 4 1 -0.14 -0.14 -0.14 0.06 -0.03 0.08 0.21 0.19 0.22 5 6 0.15 0.15 -0.15 -0.13 -0.07 0.10 0.01 0.03 -0.08 6 1 0.14 0.14 -0.14 -0.19 -0.26 0.24 0.15 0.10 -0.02 7 1 0.14 0.14 -0.14 -0.04 -0.15 0.09 -0.08 -0.11 0.16 8 1 0.14 0.14 -0.14 0.04 -0.03 -0.03 0.18 0.19 -0.09 9 6 0.15 -0.15 0.15 0.17 -0.13 0.17 0.09 -0.14 0.09 10 1 0.14 -0.14 0.14 0.10 -0.15 0.09 0.20 -0.12 0.21 11 1 0.14 -0.14 0.14 0.24 -0.28 0.24 -0.01 0.07 -0.02 12 1 0.14 -0.14 0.14 0.09 -0.15 0.10 0.21 -0.12 0.19 13 6 -0.15 0.15 0.15 0.10 -0.07 -0.13 -0.08 0.02 0.01 14 1 -0.14 0.14 0.14 0.24 -0.26 -0.19 -0.02 0.10 0.14 15 1 -0.14 0.14 0.14 -0.03 -0.03 0.05 -0.08 0.18 0.18 16 1 -0.14 0.14 0.14 0.09 -0.15 -0.04 0.17 -0.11 -0.09 17 15 0.00 0.00 0.00 -0.05 0.17 -0.05 -0.12 -0.06 -0.12 13 14 15 T2 T1 T1 Frequencies -- 756.5553 823.6009 823.6009 Red. masses -- 3.5862 1.1711 1.1711 Frc consts -- 1.2094 0.4680 0.4680 IR Inten -- 4.2579 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.04 -0.06 0.02 -0.02 -0.02 0.04 2 1 0.06 0.00 -0.07 0.19 0.32 0.23 0.13 0.10 0.00 3 1 -0.10 -0.16 -0.19 -0.19 0.04 -0.11 -0.13 -0.14 -0.21 4 1 0.18 0.16 0.09 -0.21 -0.04 -0.23 0.11 0.14 0.00 5 6 0.14 0.18 -0.14 -0.04 0.02 -0.02 0.02 -0.06 -0.04 6 1 0.07 0.03 -0.07 0.00 -0.10 0.13 0.23 0.32 -0.19 7 1 0.23 0.17 -0.22 0.00 -0.14 0.11 -0.23 -0.05 0.21 8 1 0.21 0.16 -0.23 0.21 0.14 -0.13 -0.11 0.04 0.19 9 6 -0.04 0.00 0.04 0.04 0.06 0.02 -0.02 0.02 0.04 10 1 0.18 -0.16 0.09 -0.21 0.05 -0.23 0.11 -0.14 0.00 11 1 0.07 0.00 -0.06 0.19 -0.32 0.23 0.13 -0.10 0.00 12 1 -0.10 0.16 -0.19 -0.19 -0.05 -0.11 -0.13 0.14 -0.21 13 6 0.14 -0.18 -0.14 -0.04 -0.02 -0.02 0.02 0.06 -0.04 14 1 0.07 -0.04 -0.08 0.00 0.10 0.13 0.23 -0.32 -0.19 15 1 0.23 -0.17 -0.22 0.00 0.14 0.11 -0.23 0.05 0.21 16 1 0.21 -0.16 -0.23 0.21 -0.14 -0.13 -0.11 -0.04 0.19 17 15 -0.12 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.6009 973.3315 973.3315 Red. masses -- 1.1711 1.2989 1.2989 Frc consts -- 0.4680 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 -0.11 -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 0.11 0.00 0.10 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 0.10 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 0.00 -0.11 -0.10 0.00 -0.10 0.19 -0.26 -0.19 15 1 0.11 -0.21 -0.24 0.12 -0.22 -0.23 -0.18 0.01 0.13 16 1 -0.24 0.21 0.11 -0.23 0.22 0.12 -0.13 0.01 0.18 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 -- 1013.2908 1013.2908 1013.2908 Red. masses -- 1.5938 1.5938 1.5938 Frc consts -- 0.9642 0.9642 0.9642 IR Inten -- 77.7372 77.7372 77.7372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.07 -0.03 0.08 -0.02 0.04 -0.03 0.04 2 1 0.14 0.00 -0.14 -0.18 -0.24 -0.18 0.14 0.19 0.14 3 1 -0.13 -0.27 -0.27 0.21 0.01 0.15 -0.10 0.03 -0.05 4 1 0.27 0.27 0.13 0.15 0.01 0.22 -0.05 0.03 -0.10 5 6 -0.04 0.03 0.04 -0.03 0.08 0.02 0.07 0.01 0.07 6 1 -0.15 -0.21 0.15 -0.16 -0.23 0.18 -0.15 -0.02 -0.13 7 1 0.11 -0.03 -0.06 0.20 -0.01 -0.13 0.14 0.27 -0.28 8 1 0.06 -0.03 -0.11 0.16 0.03 -0.22 -0.26 -0.27 0.11 9 6 -0.07 0.00 0.07 0.02 0.08 0.02 0.04 0.04 0.04 10 1 0.27 -0.27 0.13 -0.14 0.01 -0.20 -0.07 -0.03 -0.12 11 1 0.14 0.00 -0.14 0.16 -0.22 0.16 0.16 -0.22 0.16 12 1 -0.12 0.27 -0.27 -0.20 0.01 -0.14 -0.13 -0.03 -0.07 13 6 -0.04 -0.03 0.04 0.02 0.08 -0.03 0.07 0.00 0.07 14 1 -0.15 0.21 0.16 0.18 -0.23 -0.16 -0.13 -0.01 -0.15 15 1 0.11 0.03 -0.06 -0.22 0.03 0.16 0.11 -0.27 -0.26 16 1 0.06 0.03 -0.11 -0.13 -0.01 0.20 -0.28 0.27 0.14 17 15 0.07 0.00 -0.07 0.00 -0.09 0.00 -0.07 -0.01 -0.07 22 23 24 T2 T2 T2 Frequencies -- 1361.8086 1361.8086 1361.8086 Red. masses -- 1.2055 1.2055 1.2055 Frc consts -- 1.3172 1.3172 1.3172 IR Inten -- 21.0811 21.0811 21.0811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.05 0.02 0.01 0.01 -0.04 -0.05 -0.04 2 1 0.13 0.32 0.14 -0.05 -0.09 -0.02 0.11 0.26 0.12 3 1 0.15 0.13 0.31 -0.04 -0.03 -0.09 0.10 0.13 0.27 4 1 0.31 0.13 0.15 -0.08 -0.05 -0.03 0.27 0.12 0.11 5 6 0.00 0.01 -0.01 0.06 0.06 -0.06 -0.02 -0.03 0.02 6 1 0.00 -0.04 0.03 -0.17 -0.40 0.17 0.06 0.13 -0.06 7 1 -0.01 -0.03 0.03 -0.18 -0.17 0.40 0.04 0.07 -0.14 8 1 -0.04 -0.01 0.02 -0.40 -0.17 0.18 0.14 0.07 -0.04 9 6 -0.06 0.06 -0.06 0.00 0.01 -0.01 0.03 -0.03 0.03 10 1 0.37 -0.15 0.17 0.05 -0.01 0.02 -0.20 0.10 -0.07 11 1 0.16 -0.37 0.16 0.00 -0.04 0.04 -0.09 0.19 -0.08 12 1 0.17 -0.15 0.37 0.01 -0.03 0.04 -0.07 0.09 -0.20 13 6 -0.01 0.00 0.00 0.04 -0.04 -0.04 0.05 -0.05 -0.05 14 1 0.03 -0.02 0.01 -0.11 0.27 0.11 -0.14 0.33 0.15 15 1 0.01 0.00 -0.02 -0.13 0.10 0.26 -0.13 0.15 0.33 16 1 0.01 -0.02 0.00 -0.26 0.10 0.13 -0.33 0.15 0.13 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 -- 1388.9690 1454.1965 1454.1965 Red. masses -- 1.1845 1.0489 1.0489 Frc consts -- 1.3464 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 0.02 -0.03 0.01 -0.01 -0.01 0.02 2 1 -0.11 -0.24 -0.11 -0.14 -0.18 0.00 0.14 -0.08 -0.20 3 1 -0.11 -0.11 -0.24 -0.26 0.31 0.05 0.03 0.07 0.13 4 1 -0.24 -0.11 -0.11 0.13 0.27 -0.17 -0.05 0.17 -0.21 5 6 -0.04 -0.04 0.04 -0.02 0.01 -0.01 0.01 -0.03 -0.02 6 1 0.11 0.24 -0.11 0.20 0.08 0.14 0.00 -0.18 0.14 7 1 0.11 0.11 -0.24 0.21 -0.17 -0.05 -0.16 0.26 -0.13 8 1 0.24 0.11 -0.11 -0.13 -0.07 0.03 0.05 0.31 0.27 9 6 -0.04 0.04 -0.04 0.02 0.03 0.01 -0.01 0.01 0.02 10 1 0.24 -0.11 0.11 0.13 -0.26 -0.16 -0.05 -0.17 -0.21 11 1 0.11 -0.24 0.11 -0.14 0.18 0.00 0.14 0.08 -0.20 12 1 0.11 -0.11 0.24 -0.27 -0.31 0.05 0.03 -0.07 0.13 13 6 0.04 -0.04 -0.04 -0.02 -0.01 -0.01 0.01 0.03 -0.02 14 1 -0.11 0.24 0.11 0.20 -0.08 0.14 0.00 0.18 0.14 15 1 -0.11 0.11 0.24 0.21 0.17 -0.05 -0.16 -0.26 -0.13 16 1 -0.24 0.11 0.11 -0.13 0.07 0.02 0.05 -0.31 0.27 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 -- 1454.1965 1461.6671 1461.6671 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 0.26 0.00 -0.25 -0.07 -0.17 -0.07 3 1 -0.18 0.08 -0.14 0.18 -0.07 0.14 -0.19 0.25 0.08 4 1 0.14 -0.07 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 -0.25 0.00 -0.26 -0.26 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 -0.08 -0.18 0.14 0.07 0.18 -0.08 0.25 0.19 11 1 0.26 0.00 -0.26 -0.26 0.00 0.25 0.07 -0.17 0.07 12 1 0.18 0.07 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 0.26 0.00 0.26 0.26 0.00 0.25 -0.07 0.17 0.07 15 1 0.18 0.08 -0.14 0.18 0.07 -0.14 -0.19 -0.25 -0.08 16 1 -0.14 -0.07 0.18 -0.14 -0.07 0.18 0.08 -0.25 0.19 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 -- 1481.1530 1481.1530 1481.1530 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3456 1.3456 1.3456 IR Inten -- 25.5173 25.5173 25.5173 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.02 -0.01 -0.01 0.02 -0.01 2 1 -0.31 0.00 0.31 0.04 0.12 0.05 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 0.19 -0.07 0.22 -0.07 -0.20 0.14 -0.07 -0.24 0.18 5 6 0.01 -0.02 0.00 -0.02 0.00 -0.02 -0.01 0.02 0.01 6 1 -0.05 -0.11 0.04 0.31 0.01 0.31 0.06 0.18 -0.09 7 1 -0.13 0.19 -0.07 0.23 -0.09 -0.18 0.18 -0.24 0.08 8 1 0.08 0.18 0.12 -0.18 0.07 0.22 -0.07 -0.25 -0.20 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 -0.26 -0.19 11 1 -0.31 0.00 0.31 0.03 -0.10 0.05 -0.08 0.19 -0.08 12 1 -0.23 -0.08 -0.18 0.11 0.17 -0.08 -0.19 -0.26 0.08 13 6 0.01 0.02 0.00 -0.02 0.00 -0.02 0.01 0.02 -0.01 14 1 -0.05 0.11 0.04 0.30 0.01 0.31 -0.09 0.18 0.06 15 1 -0.13 -0.19 -0.07 0.22 0.06 -0.19 -0.20 -0.25 -0.07 16 1 0.08 -0.18 0.12 -0.18 -0.09 0.24 0.08 -0.25 0.18 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 -- 3063.7946 3063.7946 3063.7946 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7135 5.7135 5.7135 IR Inten -- 4.8841 4.8841 4.8841 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.02 0.02 0.02 0.00 0.00 0.00 2 1 -0.17 0.17 -0.17 -0.23 0.24 -0.23 0.00 0.01 -0.01 3 1 -0.16 -0.16 0.17 -0.23 -0.23 0.24 -0.01 -0.01 0.01 4 1 0.17 -0.16 -0.16 0.24 -0.23 -0.23 0.00 0.00 0.00 5 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.02 6 1 -0.17 0.18 0.17 0.00 0.00 0.00 0.23 -0.23 -0.23 7 1 -0.17 -0.17 -0.17 0.00 0.00 0.00 0.23 0.23 0.24 8 1 0.17 -0.17 0.17 0.01 -0.01 0.01 -0.24 0.23 -0.23 9 6 -0.01 0.01 -0.01 0.02 -0.02 0.02 0.00 0.00 0.00 10 1 -0.17 -0.16 0.16 0.24 0.23 -0.23 0.00 0.00 0.00 11 1 0.17 0.17 0.17 -0.23 -0.24 -0.23 0.00 0.00 0.00 12 1 0.16 -0.16 -0.17 -0.23 0.23 0.24 0.00 0.00 0.00 13 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.02 0.02 14 1 0.16 0.17 -0.16 0.00 0.00 0.00 0.23 0.24 -0.23 15 1 0.16 -0.16 0.16 0.00 0.00 0.00 0.24 -0.24 0.24 16 1 -0.16 -0.16 -0.16 0.01 0.01 0.01 -0.24 -0.24 -0.24 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3065.9164 3157.1904 3157.1904 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7226 6.4943 6.4943 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 0.01 0.00 0.01 0.24 0.23 -0.24 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 -0.20 -0.21 -0.20 0.12 0.11 0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3157.6873 3157.6873 3157.6873 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4843 6.4843 6.4843 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.02 0.02 0.01 -0.03 -0.03 0.00 0.03 2 1 -0.28 0.27 -0.28 0.08 -0.07 0.07 0.00 0.00 0.01 3 1 0.11 0.10 -0.10 -0.18 -0.18 0.17 0.20 0.21 -0.20 4 1 -0.17 0.17 0.18 -0.10 0.11 0.10 0.20 -0.21 -0.20 5 6 -0.03 0.01 -0.02 -0.02 0.05 0.03 -0.03 0.00 -0.03 6 1 0.07 -0.07 -0.08 0.28 -0.27 -0.28 -0.01 0.00 -0.01 7 1 0.10 0.11 0.10 -0.18 -0.17 -0.17 0.20 0.21 0.20 8 1 0.17 -0.18 0.18 0.10 -0.10 0.11 0.20 -0.21 0.20 9 6 0.03 0.05 0.02 0.02 -0.01 -0.03 0.03 0.00 -0.03 10 1 -0.17 -0.17 0.18 -0.10 -0.11 0.10 -0.20 -0.21 0.20 11 1 -0.28 -0.27 -0.28 0.08 0.07 0.07 0.01 0.00 0.00 12 1 0.11 -0.09 -0.10 -0.18 0.18 0.17 -0.20 0.21 0.20 13 6 -0.03 -0.01 -0.02 -0.02 -0.05 0.03 0.03 0.00 0.03 14 1 0.07 0.07 -0.08 0.28 0.27 -0.28 0.01 0.00 0.01 15 1 0.10 -0.11 0.10 -0.18 0.17 -0.17 -0.20 0.21 -0.20 16 1 0.17 0.18 0.18 0.10 0.10 0.11 -0.20 -0.21 -0.20 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3159.6602 3159.6602 3159.6602 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4972 6.4972 6.4972 IR Inten -- 3.7229 3.7229 3.7229 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.03 -0.02 0.04 0.02 -0.04 0.02 2 1 -0.14 0.14 -0.14 -0.11 0.10 -0.09 -0.23 0.23 -0.23 3 1 -0.07 -0.08 0.07 0.25 0.26 -0.25 0.12 0.11 -0.11 4 1 -0.20 0.21 0.21 0.16 -0.17 -0.16 -0.12 0.12 0.13 5 6 0.04 -0.01 0.03 0.01 0.02 0.03 0.02 -0.04 -0.02 6 1 -0.09 0.09 0.10 0.14 -0.13 -0.13 -0.24 0.23 0.24 7 1 -0.16 -0.17 -0.16 -0.21 -0.20 -0.20 0.13 0.12 0.12 8 1 -0.25 0.25 -0.25 -0.07 0.08 -0.07 -0.12 0.12 -0.13 9 6 0.03 0.02 -0.01 -0.03 0.01 0.04 -0.02 -0.04 -0.02 10 1 -0.20 -0.21 0.21 0.16 0.17 -0.16 0.11 0.11 -0.12 11 1 -0.14 -0.14 -0.15 -0.10 -0.09 -0.09 0.23 0.23 0.23 12 1 -0.07 0.08 0.07 0.25 -0.25 -0.24 -0.13 0.12 0.12 13 6 0.04 0.02 0.03 0.01 -0.02 0.03 -0.02 -0.04 0.02 14 1 -0.09 -0.09 0.10 0.15 0.14 -0.14 0.23 0.23 -0.23 15 1 -0.16 0.17 -0.16 -0.21 0.21 -0.20 -0.12 0.11 -0.11 16 1 -0.25 -0.25 -0.25 -0.07 -0.08 -0.07 0.12 0.12 0.13 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 -- 545.32094 545.32094 545.32094 X -0.68966 0.72414 0.00000 Y 0.72414 0.68966 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15883 0.15883 0.15883 Rotational constants (GHZ): 3.30950 3.30950 3.30950 Zero-point vibrational energy 401180.2 (Joules/Mol) 95.88436 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.18 280.22 280.22 280.22 320.79 (Kelvin) 320.79 389.75 389.75 389.75 884.45 1088.51 1088.51 1088.51 1184.98 1184.98 1184.98 1400.41 1400.41 1457.90 1457.90 1457.90 1959.34 1959.34 1959.34 1998.41 2092.26 2092.26 2092.26 2103.01 2103.01 2131.05 2131.05 2131.05 4408.11 4408.11 4408.11 4411.16 4542.49 4542.49 4543.20 4543.20 4543.20 4546.04 4546.04 4546.04 Zero-point correction= 0.152801 (Hartree/Particle) Thermal correction to Energy= 0.161301 Thermal correction to Enthalpy= 0.162245 Thermal correction to Gibbs Free Energy= 0.123655 Sum of electronic and zero-point Energies= -500.674229 Sum of electronic and thermal Energies= -500.665729 Sum of electronic and thermal Enthalpies= -500.664785 Sum of electronic and thermal Free Energies= -500.703375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.218 30.252 81.219 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.648 Vibrational 99.440 24.290 20.132 Vibration 1 0.622 1.891 2.550 Vibration 2 0.635 1.847 2.182 Vibration 3 0.635 1.847 2.182 Vibration 4 0.635 1.847 2.182 Vibration 5 0.649 1.806 1.935 Vibration 6 0.649 1.806 1.935 Vibration 7 0.675 1.727 1.591 Vibration 8 0.675 1.727 1.591 Vibration 9 0.675 1.727 1.591 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.132601D-56 -56.877454 -130.965178 Total V=0 0.254794D+14 13.406190 30.868892 Vib (Bot) 0.323148D-68 -68.490599 -157.705432 Vib (Bot) 1 0.126366D+01 0.101632 0.234016 Vib (Bot) 2 0.102580D+01 0.011065 0.025478 Vib (Bot) 3 0.102580D+01 0.011065 0.025478 Vib (Bot) 4 0.102580D+01 0.011065 0.025478 Vib (Bot) 5 0.886057D+00 -0.052538 -0.120974 Vib (Bot) 6 0.886057D+00 -0.052538 -0.120974 Vib (Bot) 7 0.713114D+00 -0.146841 -0.338114 Vib (Bot) 8 0.713114D+00 -0.146841 -0.338114 Vib (Bot) 9 0.713114D+00 -0.146841 -0.338114 Vib (Bot) 10 0.239222D+00 -0.621199 -1.430365 Vib (V=0) 0.620933D+02 1.793045 4.128638 Vib (V=0) 1 0.185899D+01 0.269277 0.620032 Vib (V=0) 2 0.164117D+01 0.215154 0.495411 Vib (V=0) 3 0.164117D+01 0.215154 0.495411 Vib (V=0) 4 0.164117D+01 0.215154 0.495411 Vib (V=0) 5 0.151740D+01 0.181099 0.416997 Vib (V=0) 6 0.151740D+01 0.181099 0.416997 Vib (V=0) 7 0.137094D+01 0.137018 0.315495 Vib (V=0) 8 0.137094D+01 0.137018 0.315495 Vib (V=0) 9 0.137094D+01 0.137018 0.315495 Vib (V=0) 10 0.105428D+01 0.022956 0.052859 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120128D+05 4.079643 9.393726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006481 -0.000006481 -0.000006481 2 1 0.000014246 0.000011738 0.000014246 3 1 0.000014246 0.000014246 0.000011738 4 1 0.000011738 0.000014246 0.000014246 5 6 0.000006481 0.000006481 -0.000006481 6 1 -0.000014246 -0.000011738 0.000014246 7 1 -0.000014246 -0.000014246 0.000011738 8 1 -0.000011738 -0.000014246 0.000014246 9 6 0.000006481 -0.000006481 0.000006481 10 1 -0.000011738 0.000014246 -0.000014246 11 1 -0.000014246 0.000011738 -0.000014246 12 1 -0.000014246 0.000014246 -0.000011738 13 6 -0.000006481 0.000006481 0.000006481 14 1 0.000014246 -0.000011738 -0.000014246 15 1 0.000014246 -0.000014246 -0.000011738 16 1 0.000011738 -0.000014246 -0.000014246 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014246 RMS 0.000011739 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 --- 0.00098 0.00151 0.00151 0.00151 0.00423 Eigenvalues --- 0.00423 0.00723 0.00723 0.00723 0.03883 Eigenvalues --- 0.03883 0.03883 0.03922 0.05247 0.05247 Eigenvalues --- 0.05247 0.06198 0.06198 0.09890 0.09890 Eigenvalues --- 0.09890 0.10176 0.10176 0.10176 0.11146 Eigenvalues --- 0.11146 0.16004 0.16004 0.16004 0.20355 Eigenvalues --- 0.35796 0.35796 0.35796 0.56697 0.65043 Eigenvalues --- 0.65043 0.65043 0.72729 0.72729 0.72729 Eigenvalues --- 0.83546 0.83546 0.83546 0.86522 0.86522 Angle between quadratic step and forces= 31.89 degrees. ClnCor: largest displacement from symmetrization is 3.34D-11 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.98160 -0.00001 0.00000 0.00012 0.00012 1.98172 Y1 1.98160 -0.00001 0.00000 0.00012 0.00012 1.98172 Z1 1.98160 -0.00001 0.00000 0.00012 0.00012 1.98172 X2 3.18099 0.00001 0.00000 0.00025 0.00025 3.18125 Y2 0.80212 0.00001 0.00000 0.00034 0.00034 0.80245 Z2 3.18099 0.00001 0.00000 0.00025 0.00025 3.18125 X3 3.18099 0.00001 0.00000 0.00025 0.00025 3.18125 Y3 3.18099 0.00001 0.00000 0.00025 0.00025 3.18125 Z3 0.80212 0.00001 0.00000 0.00034 0.00034 0.80245 X4 0.80212 0.00001 0.00000 0.00034 0.00034 0.80245 Y4 3.18099 0.00001 0.00000 0.00025 0.00025 3.18125 Z4 3.18099 0.00001 0.00000 0.00025 0.00025 3.18125 X5 -1.98160 0.00001 0.00000 -0.00012 -0.00012 -1.98172 Y5 -1.98160 0.00001 0.00000 -0.00012 -0.00012 -1.98172 Z5 1.98160 -0.00001 0.00000 0.00012 0.00012 1.98172 X6 -3.18099 -0.00001 0.00000 -0.00025 -0.00025 -3.18125 Y6 -0.80212 -0.00001 0.00000 -0.00034 -0.00034 -0.80245 Z6 3.18099 0.00001 0.00000 0.00025 0.00025 3.18125 X7 -3.18099 -0.00001 0.00000 -0.00025 -0.00025 -3.18125 Y7 -3.18099 -0.00001 0.00000 -0.00025 -0.00025 -3.18125 Z7 0.80212 0.00001 0.00000 0.00034 0.00034 0.80245 X8 -0.80212 -0.00001 0.00000 -0.00034 -0.00034 -0.80245 Y8 -3.18099 -0.00001 0.00000 -0.00025 -0.00025 -3.18125 Z8 3.18099 0.00001 0.00000 0.00025 0.00025 3.18125 X9 -1.98160 0.00001 0.00000 -0.00012 -0.00012 -1.98172 Y9 1.98160 -0.00001 0.00000 0.00012 0.00012 1.98172 Z9 -1.98160 0.00001 0.00000 -0.00012 -0.00012 -1.98172 X10 -0.80212 -0.00001 0.00000 -0.00034 -0.00034 -0.80245 Y10 3.18099 0.00001 0.00000 0.00025 0.00025 3.18125 Z10 -3.18099 -0.00001 0.00000 -0.00025 -0.00025 -3.18125 X11 -3.18099 -0.00001 0.00000 -0.00025 -0.00025 -3.18125 Y11 0.80212 0.00001 0.00000 0.00034 0.00034 0.80245 Z11 -3.18099 -0.00001 0.00000 -0.00025 -0.00025 -3.18125 X12 -3.18099 -0.00001 0.00000 -0.00025 -0.00025 -3.18125 Y12 3.18099 0.00001 0.00000 0.00025 0.00025 3.18125 Z12 -0.80212 -0.00001 0.00000 -0.00034 -0.00034 -0.80245 X13 1.98160 -0.00001 0.00000 0.00012 0.00012 1.98172 Y13 -1.98160 0.00001 0.00000 -0.00012 -0.00012 -1.98172 Z13 -1.98160 0.00001 0.00000 -0.00012 -0.00012 -1.98172 X14 3.18099 0.00001 0.00000 0.00025 0.00025 3.18125 Y14 -0.80212 -0.00001 0.00000 -0.00034 -0.00034 -0.80245 Z14 -3.18099 -0.00001 0.00000 -0.00025 -0.00025 -3.18125 X15 3.18099 0.00001 0.00000 0.00025 0.00025 3.18125 Y15 -3.18099 -0.00001 0.00000 -0.00025 -0.00025 -3.18125 Z15 -0.80212 -0.00001 0.00000 -0.00034 -0.00034 -0.80245 X16 0.80212 0.00001 0.00000 0.00034 0.00034 0.80245 Y16 -3.18099 -0.00001 0.00000 -0.00025 -0.00025 -3.18125 Z16 -3.18099 -0.00001 0.00000 -0.00025 -0.00025 -3.18125 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 0.000014 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000335 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-6.240712D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-S204-013|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+) |XYK17|22-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity integral=grid=ultrafine||[P(Ch3)4]+ frequency and MOs||1,1|C, 1.048618,1.048618,1.048618|H,1.683309,0.424461,1.683309|H,1.683309,1.6 83309,0.424461|H,0.424461,1.683309,1.683309|C,-1.048618,-1.048618,1.04 8618|H,-1.683309,-0.424461,1.683309|H,-1.683309,-1.683309,0.424461|H,- 0.424461,-1.683309,1.683309|C,-1.048618,1.048618,-1.048618|H,-0.424461 ,1.683309,-1.683309|H,-1.683309,0.424461,-1.683309|H,-1.683309,1.68330 9,-0.424461|C,1.048618,-1.048618,-1.048618|H,1.683309,-0.424461,-1.683 309|H,1.683309,-1.683309,-0.424461|H,0.424461,-1.683309,-1.683309|P,0. ,0.,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-500.8270303|RMSD=3.381 e-009|RMSF=1.174e-005|ZeroPoint=0.1528015|Thermal=0.161301|Dipole=0.,0 .,0.|DipoleDeriv=-0.2697463,0.005645,0.005645,0.005645,-0.2697463,0.00 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 16:18:11 2019.