Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8388. 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 16-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ssn3617\Desktop\3rdyearlab_mod\Ionic Liquids\[P(CH3)4] +\ssn_pch34_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------------- [P(CH3)4]+ frequency and MOs ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04884 1.04884 1.04884 H 0.42484 1.68367 1.68367 H 1.68367 0.42484 1.68367 H 1.68367 1.68367 0.42484 C -1.04884 -1.04884 1.04884 H -1.68367 -0.42484 1.68367 H -1.68367 -1.68367 0.42484 H -0.42484 -1.68367 1.68367 C -1.04884 1.04884 -1.04884 H -0.42484 1.68367 -1.68367 H -1.68367 0.42484 -1.68367 H -1.68367 1.68367 -0.42484 C 1.04884 -1.04884 -1.04884 H 1.68367 -1.68367 -0.42484 H 0.42484 -1.68367 -1.68367 H 1.68367 -0.42484 -1.68367 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 1.048841 1.048841 1.048841 2 1 0 0.424839 1.683665 1.683665 3 1 0 1.683665 0.424839 1.683665 4 1 0 1.683665 1.683665 0.424839 5 6 0 -1.048841 -1.048841 1.048841 6 1 0 -1.683665 -0.424839 1.683665 7 1 0 -1.683665 -1.683665 0.424839 8 1 0 -0.424839 -1.683665 1.683665 9 6 0 -1.048841 1.048841 -1.048841 10 1 0 -0.424839 1.683665 -1.683665 11 1 0 -1.683665 0.424839 -1.683665 12 1 0 -1.683665 1.683665 -0.424839 13 6 0 1.048841 -1.048841 -1.048841 14 1 0 1.683665 -1.683665 -0.424839 15 1 0 0.424839 -1.683665 -1.683665 16 1 0 1.683665 -0.424839 -1.683665 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093335 0.000000 3 H 1.093335 1.780249 0.000000 4 H 1.093335 1.780249 1.780249 0.000000 5 C 2.966570 3.168805 3.168805 3.914404 0.000000 6 H 3.168805 2.981875 3.472875 4.167654 1.093335 7 H 3.914404 4.167654 4.167654 4.762124 1.093335 8 H 3.168805 3.472875 2.981875 4.167654 1.093335 9 C 2.966570 3.168805 3.914404 3.168805 2.966570 10 H 3.168805 3.472875 4.167654 2.981875 3.914404 11 H 3.914404 4.167654 4.762124 4.167654 3.168805 12 H 3.168805 2.981875 4.167654 3.472875 3.168805 13 C 2.966570 3.914404 3.168805 3.168805 2.966570 14 H 3.168805 4.167654 2.981875 3.472875 3.168805 15 H 3.914404 4.762124 4.167654 4.167654 3.168805 16 H 3.168805 4.167654 3.472875 2.981875 3.914404 17 P 1.816646 2.418666 2.418666 2.418666 1.816646 6 7 8 9 10 6 H 0.000000 7 H 1.780249 0.000000 8 H 1.780249 1.780249 0.000000 9 C 3.168805 3.168805 3.914404 0.000000 10 H 4.167654 4.167654 4.762124 1.093335 0.000000 11 H 3.472875 2.981875 4.167654 1.093335 1.780249 12 H 2.981875 3.472875 4.167654 1.093335 1.780249 13 C 3.914404 3.168805 3.168805 2.966570 3.168805 14 H 4.167654 3.472875 2.981875 3.914404 4.167654 15 H 4.167654 2.981875 3.472875 3.168805 3.472875 16 H 4.762124 4.167654 4.167654 3.168805 2.981875 17 P 2.418666 2.418666 2.418666 1.816646 2.418666 11 12 13 14 15 11 H 0.000000 12 H 1.780249 0.000000 13 C 3.168805 3.914404 0.000000 14 H 4.167654 4.762124 1.093335 0.000000 15 H 2.981875 4.167654 1.093335 1.780249 0.000000 16 H 3.472875 4.167654 1.093335 1.780249 1.780249 17 P 2.418666 2.418666 1.816646 2.418666 2.418666 16 17 16 H 0.000000 17 P 2.418666 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 1.048841 1.048841 1.048841 2 1 0 0.424839 1.683665 1.683665 3 1 0 1.683665 0.424839 1.683665 4 1 0 1.683665 1.683665 0.424839 5 6 0 -1.048841 -1.048841 1.048841 6 1 0 -1.683665 -0.424839 1.683665 7 1 0 -1.683665 -1.683665 0.424839 8 1 0 -0.424839 -1.683665 1.683665 9 6 0 -1.048841 1.048841 -1.048841 10 1 0 -0.424839 1.683665 -1.683665 11 1 0 -1.683665 0.424839 -1.683665 12 1 0 -1.683665 1.683665 -0.424839 13 6 0 1.048841 -1.048841 -1.048841 14 1 0 1.683665 -1.683665 -0.424839 15 1 0 0.424839 -1.683665 -1.683665 16 1 0 1.683665 -0.424839 -1.683665 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080554 3.3080554 3.3080554 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 262.6459889693 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827171598 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10537779D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59211271. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.21D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.64D-02 3.20D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.75D-04 4.51D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.94D-06 4.85D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.01D-08 2.57D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.03D-11 1.81D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.40D-13 8.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34286 -10.37615 -10.37615 -10.37615 -10.37614 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99267 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73303 -0.63371 Alpha occ. eigenvalues -- -0.63371 -0.63371 -0.60222 -0.60222 -0.57873 Alpha occ. eigenvalues -- -0.57873 -0.57873 -0.53927 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11015 -0.11015 -0.11015 -0.10152 -0.05115 Alpha virt. eigenvalues -- -0.04131 -0.04131 -0.03823 -0.03823 -0.03823 Alpha virt. eigenvalues -- 0.00635 0.00635 0.00635 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19719 0.19719 0.19719 0.24757 Alpha virt. eigenvalues -- 0.24757 0.29667 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46744 0.46744 0.46744 0.47398 0.56976 Alpha virt. eigenvalues -- 0.56976 0.57685 0.57685 0.57685 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71107 0.71607 0.71607 0.71607 0.74103 Alpha virt. eigenvalues -- 0.74103 0.81602 0.81602 0.81602 1.09562 Alpha virt. eigenvalues -- 1.09562 1.09562 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23840 1.30714 1.30714 1.50562 1.50562 Alpha virt. eigenvalues -- 1.50562 1.75089 1.85235 1.85235 1.85235 Alpha virt. eigenvalues -- 1.85333 1.87433 1.87433 1.88010 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93272 1.93272 1.93272 1.96516 Alpha virt. eigenvalues -- 1.96516 1.96516 2.14671 2.14671 2.14671 Alpha virt. eigenvalues -- 2.19086 2.19086 2.19086 2.19387 2.19387 Alpha virt. eigenvalues -- 2.41972 2.47517 2.47517 2.47517 2.61127 Alpha virt. eigenvalues -- 2.61127 2.65358 2.65358 2.65358 2.67377 Alpha virt. eigenvalues -- 2.67377 2.67377 2.95809 3.00637 3.00637 Alpha virt. eigenvalues -- 3.00637 3.22455 3.22455 3.22455 3.24325 Alpha virt. eigenvalues -- 3.24325 3.25158 3.25158 3.25158 3.34979 Alpha virt. eigenvalues -- 4.26245 4.27335 4.27335 4.27335 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34286 -10.37615 -10.37615 -10.37615 -10.37614 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 5 2PZ -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 6 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 7 3PX 0.00004 0.00047 0.00027 0.00027 0.00134 8 3PY 0.00004 0.00027 0.00027 0.00047 0.00134 9 3PZ 0.00004 0.00027 0.00047 0.00027 0.00134 10 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 13 4XY -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 14 4XZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 15 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 17 2S -0.00033 0.00157 0.00082 0.00082 0.00047 18 3PX -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 19 3PY 0.00003 0.00001 0.00009 0.00006 0.00008 20 3PZ 0.00003 0.00001 0.00006 0.00009 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 -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 25 3PZ 0.00003 0.00009 0.00006 0.00001 0.00008 26 4 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 27 2S -0.00033 0.00082 0.00157 0.00082 0.00047 28 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 29 3PY 0.00003 0.00009 0.00001 0.00006 0.00008 30 3PZ -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 31 5 C 1S 0.00000 -0.49646 0.49646 -0.49646 0.49650 32 2S 0.00007 -0.02504 0.02504 -0.02504 0.02531 33 2PX 0.00005 -0.00016 0.00011 -0.00011 0.00011 34 2PY 0.00005 -0.00011 0.00011 -0.00016 0.00011 35 2PZ -0.00005 0.00011 -0.00016 0.00011 -0.00011 36 3S 0.00069 0.00776 -0.00776 0.00776 -0.00964 37 3PX -0.00004 0.00047 -0.00027 0.00027 -0.00134 38 3PY -0.00004 0.00027 -0.00027 0.00047 -0.00134 39 3PZ 0.00004 -0.00027 0.00047 -0.00027 0.00134 40 4XX -0.00004 0.00447 -0.00453 0.00453 -0.00452 41 4YY -0.00004 0.00453 -0.00453 0.00447 -0.00452 42 4ZZ -0.00004 0.00453 -0.00447 0.00453 -0.00452 43 4XY -0.00008 0.00005 -0.00008 0.00005 -0.00012 44 4XZ 0.00008 -0.00005 0.00005 -0.00008 0.00012 45 4YZ 0.00008 -0.00008 0.00005 -0.00005 0.00012 46 6 H 1S -0.00007 0.00005 -0.00005 0.00009 0.00000 47 2S -0.00033 -0.00082 0.00082 -0.00157 0.00047 48 3PX -0.00003 0.00006 -0.00009 0.00001 -0.00008 49 3PY 0.00001 -0.00007 0.00007 -0.00010 0.00009 50 3PZ 0.00003 -0.00009 0.00006 -0.00001 0.00008 51 7 H 1S -0.00007 0.00005 -0.00009 0.00005 0.00000 52 2S -0.00033 -0.00082 0.00157 -0.00082 0.00047 53 3PX -0.00003 0.00006 -0.00001 0.00009 -0.00008 54 3PY -0.00003 0.00009 -0.00001 0.00006 -0.00008 55 3PZ -0.00001 0.00007 -0.00010 0.00007 -0.00009 56 8 H 1S -0.00007 0.00009 -0.00005 0.00005 0.00000 57 2S -0.00033 -0.00157 0.00082 -0.00082 0.00047 58 3PX 0.00001 -0.00010 0.00007 -0.00007 0.00009 59 3PY -0.00003 0.00001 -0.00009 0.00006 -0.00008 60 3PZ 0.00003 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0.34142 39 3PZ 0.34142 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51536 47 2S 0.27859 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51536 52 2S 0.27859 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51536 57 2S 0.27859 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68071 63 2PX 0.71150 64 2PY 0.71150 65 2PZ 0.71150 66 3S 0.69088 67 3PX 0.34142 68 3PY 0.34142 69 3PZ 0.34142 70 4XX -0.01113 71 4YY -0.01113 72 4ZZ -0.01113 73 4XY 0.00731 74 4XZ 0.00731 75 4YZ 0.00731 76 10 H 1S 0.51536 77 2S 0.27859 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51536 82 2S 0.27859 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51536 87 2S 0.27859 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68071 93 2PX 0.71150 94 2PY 0.71150 95 2PZ 0.71150 96 3S 0.69088 97 3PX 0.34142 98 3PY 0.34142 99 3PZ 0.34142 100 4XX -0.01113 101 4YY -0.01113 102 4ZZ -0.01113 103 4XY 0.00731 104 4XZ 0.00731 105 4YZ 0.00731 106 14 H 1S 0.51536 107 2S 0.27859 108 3PX 0.00442 109 3PY 0.00442 110 3PZ 0.00399 111 15 H 1S 0.51536 112 2S 0.27859 113 3PX 0.00399 114 3PY 0.00442 115 3PZ 0.00442 116 16 H 1S 0.51536 117 2S 0.27859 118 3PX 0.00442 119 3PY 0.00399 120 3PZ 0.00442 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21043 127 3PX 0.79623 128 3PY 0.79623 129 3PZ 0.79623 130 4S 0.15006 131 4PX 0.13224 132 4PY 0.13224 133 4PZ 0.13224 134 5XX 0.00066 135 5YY 0.00066 136 5ZZ 0.00066 137 5XY 0.05760 138 5XZ 0.05760 139 5YZ 0.05760 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135571 0.377501 0.377501 0.377501 -0.032235 -0.001793 2 H 0.377501 0.484086 -0.016369 -0.016369 -0.001793 0.000785 3 H 0.377501 -0.016369 0.484086 -0.016369 -0.001793 -0.000137 4 H 0.377501 -0.016369 -0.016369 0.484086 0.001666 0.000006 5 C -0.032235 -0.001793 -0.001793 0.001666 5.135571 0.377501 6 H -0.001793 0.000785 -0.000137 0.000006 0.377501 0.484086 7 H 0.001666 0.000006 0.000006 -0.000029 0.377501 -0.016369 8 H -0.001793 -0.000137 0.000785 0.000006 0.377501 -0.016369 9 C -0.032235 -0.001793 0.001666 -0.001793 -0.032235 -0.001793 10 H -0.001793 -0.000137 0.000006 0.000785 0.001666 0.000006 11 H 0.001666 0.000006 -0.000029 0.000006 -0.001793 -0.000137 12 H -0.001793 0.000785 0.000006 -0.000137 -0.001793 0.000785 13 C -0.032235 0.001666 -0.001793 -0.001793 -0.032235 0.001666 14 H -0.001793 0.000006 0.000785 -0.000137 -0.001793 0.000006 15 H 0.001666 -0.000029 0.000006 0.000006 -0.001793 0.000006 16 H -0.001793 0.000006 -0.000137 0.000785 0.001666 -0.000029 17 P 0.345212 -0.021447 -0.021447 -0.021447 0.345212 -0.021447 7 8 9 10 11 12 1 C 0.001666 -0.001793 -0.032235 -0.001793 0.001666 -0.001793 2 H 0.000006 -0.000137 -0.001793 -0.000137 0.000006 0.000785 3 H 0.000006 0.000785 0.001666 0.000006 -0.000029 0.000006 4 H -0.000029 0.000006 -0.001793 0.000785 0.000006 -0.000137 5 C 0.377501 0.377501 -0.032235 0.001666 -0.001793 -0.001793 6 H -0.016369 -0.016369 -0.001793 0.000006 -0.000137 0.000785 7 H 0.484086 -0.016369 -0.001793 0.000006 0.000785 -0.000137 8 H -0.016369 0.484086 0.001666 -0.000029 0.000006 0.000006 9 C -0.001793 0.001666 5.135571 0.377501 0.377501 0.377501 10 H 0.000006 -0.000029 0.377501 0.484086 -0.016369 -0.016369 11 H 0.000785 0.000006 0.377501 -0.016369 0.484086 -0.016369 12 H -0.000137 0.000006 0.377501 -0.016369 -0.016369 0.484086 13 C -0.001793 -0.001793 -0.032235 -0.001793 -0.001793 0.001666 14 H -0.000137 0.000785 0.001666 0.000006 0.000006 -0.000029 15 H 0.000785 -0.000137 -0.001793 -0.000137 0.000785 0.000006 16 H 0.000006 0.000006 -0.001793 0.000785 -0.000137 0.000006 17 P -0.021447 -0.021447 0.345212 -0.021447 -0.021447 -0.021447 13 14 15 16 17 1 C -0.032235 -0.001793 0.001666 -0.001793 0.345212 2 H 0.001666 0.000006 -0.000029 0.000006 -0.021447 3 H -0.001793 0.000785 0.000006 -0.000137 -0.021447 4 H -0.001793 -0.000137 0.000006 0.000785 -0.021447 5 C -0.032235 -0.001793 -0.001793 0.001666 0.345212 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021447 7 H -0.001793 -0.000137 0.000785 0.000006 -0.021447 8 H -0.001793 0.000785 -0.000137 0.000006 -0.021447 9 C -0.032235 0.001666 -0.001793 -0.001793 0.345212 10 H -0.001793 0.000006 -0.000137 0.000785 -0.021447 11 H -0.001793 0.000006 0.000785 -0.000137 -0.021447 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021447 13 C 5.135571 0.377501 0.377501 0.377501 0.345212 14 H 0.377501 0.484086 -0.016369 -0.016369 -0.021447 15 H 0.377501 -0.016369 0.484086 -0.016369 -0.021447 16 H 0.377501 -0.016369 -0.016369 0.484086 -0.021447 17 P 0.345212 -0.021447 -0.021447 -0.021447 13.151960 Mulliken charges: 1 1 C -0.510824 2 H 0.193229 3 H 0.193229 4 H 0.193229 5 C -0.510824 6 H 0.193229 7 H 0.193229 8 H 0.193229 9 C -0.510824 10 H 0.193229 11 H 0.193229 12 H 0.193229 13 C -0.510824 14 H 0.193229 15 H 0.193229 16 H 0.193229 17 P 0.724550 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068863 5 C 0.068863 9 C 0.068863 13 C 0.068863 17 P 0.724550 APT charges: 1 1 C -0.269706 2 H 0.068683 3 H 0.068683 4 H 0.068683 5 C -0.269706 6 H 0.068683 7 H 0.068683 8 H 0.068683 9 C -0.269706 10 H 0.068683 11 H 0.068683 12 H 0.068683 13 C -0.269706 14 H 0.068683 15 H 0.068683 16 H 0.068683 17 P 1.254628 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063657 5 C -0.063657 9 C -0.063657 13 C -0.063657 17 P 1.254628 Electronic spatial extent (au): = 603.2576 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= -31.2611 YY= -31.2611 ZZ= -31.2611 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= 1.9931 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9036 YYYY= -246.9036 ZZZZ= -246.9036 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4064 XXZZ= -74.4064 YYZZ= -74.4064 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626459889693D+02 E-N=-1.693508035014D+03 KE= 4.978518852670D+02 Symmetry A KE= 2.853335545768D+02 Symmetry B1 KE= 7.083944356340D+01 Symmetry B2 KE= 7.083944356340D+01 Symmetry B3 KE= 7.083944356340D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342858 106.043711 2 (T2)--O -10.376150 15.881650 3 (T2)--O -10.376150 15.881650 4 (T2)--O -10.376150 15.881650 5 (A1)--O -10.376145 15.882460 6 (A1)--O -6.808261 15.682470 7 (T2)--O -4.969805 14.704889 8 (T2)--O -4.969805 14.704889 9 (T2)--O -4.969805 14.704889 10 (A1)--O -0.992668 1.499242 11 (T2)--O -0.890814 1.374070 12 (T2)--O -0.890814 1.374070 13 (T2)--O -0.890814 1.374070 14 (A1)--O -0.733027 1.627631 15 (T2)--O -0.633706 1.029737 16 (T2)--O -0.633706 1.029737 17 (T2)--O -0.633706 1.029737 18 (E)--O -0.602221 0.965631 19 (E)--O -0.602221 0.965631 20 (T1)--O -0.578735 1.048090 21 (T1)--O -0.578735 1.048090 22 (T1)--O -0.578735 1.048090 23 (T2)--O -0.539274 1.381285 24 (T2)--O -0.539274 1.381285 25 (T2)--O -0.539274 1.381285 26 (T2)--V -0.110149 1.504326 27 (T2)--V -0.110149 1.504326 28 (T2)--V -0.110149 1.504326 29 (A1)--V -0.101520 0.893335 30 (A1)--V -0.051153 2.726095 31 (E)--V -0.041307 0.829252 32 (E)--V -0.041307 0.829252 33 (T2)--V -0.038228 0.862958 34 (T2)--V -0.038228 0.862958 35 (T2)--V -0.038228 0.862958 36 (T2)--V 0.006351 1.143254 37 (T2)--V 0.006351 1.143254 38 (T2)--V 0.006351 1.143254 39 (T1)--V 0.025553 1.012223 40 (T1)--V 0.025553 1.012223 41 (T1)--V 0.025553 1.012223 42 (T2)--V 0.197189 1.952572 43 (T2)--V 0.197189 1.952572 44 (T2)--V 0.197189 1.952572 45 (E)--V 0.247573 1.735144 46 (E)--V 0.247573 1.735144 47 (A1)--V 0.296669 1.650268 48 (T2)--V 0.435792 1.925170 49 (T2)--V 0.435792 1.925170 50 (T2)--V 0.435792 1.925170 51 (T2)--V 0.467443 1.878338 52 (T2)--V 0.467443 1.878338 53 (T2)--V 0.467443 1.878338 54 (A1)--V 0.473982 1.859394 55 (E)--V 0.569762 1.891043 56 (E)--V 0.569762 1.891043 57 (T1)--V 0.576854 1.779336 58 (T1)--V 0.576854 1.779336 59 (T1)--V 0.576854 1.779336 60 (T2)--V 0.685460 2.264882 61 (T2)--V 0.685460 2.264882 62 (T2)--V 0.685460 2.264882 63 (T1)--V 0.697379 2.477579 64 (T1)--V 0.697379 2.477579 65 (T1)--V 0.697379 2.477579 66 (A1)--V 0.711070 2.552025 67 (T2)--V 0.716073 2.657678 68 (T2)--V 0.716073 2.657678 69 (T2)--V 0.716073 2.657678 70 (E)--V 0.741027 2.422001 71 (E)--V 0.741027 2.422001 72 (T2)--V 0.816016 2.752192 73 (T2)--V 0.816016 2.752192 74 (T2)--V 0.816016 2.752192 75 (T2)--V 1.095623 2.254485 76 (T2)--V 1.095623 2.254485 77 (T2)--V 1.095623 2.254485 78 (T1)--V 1.228240 2.454469 79 (T1)--V 1.228240 2.454469 80 (T1)--V 1.228240 2.454469 81 (A1)--V 1.238396 2.315006 82 (E)--V 1.307143 2.553854 83 (E)--V 1.307143 2.553854 84 (T2)--V 1.505619 2.729109 85 (T2)--V 1.505619 2.729109 86 (T2)--V 1.505619 2.729109 87 (A1)--V 1.750894 3.727815 88 (T1)--V 1.852351 2.841538 89 (T1)--V 1.852351 2.841538 90 (T1)--V 1.852351 2.841538 91 (A2)--V 1.853329 2.835618 92 (E)--V 1.874334 3.113433 93 (E)--V 1.874334 3.113433 94 (T2)--V 1.880103 3.197309 95 (T2)--V 1.880103 3.197309 96 (T2)--V 1.880103 3.197309 97 (T1)--V 1.932716 3.277262 98 (T1)--V 1.932716 3.277262 99 (T1)--V 1.932716 3.277262 100 (T2)--V 1.965160 3.591072 101 (T2)--V 1.965160 3.591072 102 (T2)--V 1.965160 3.591072 103 (T1)--V 2.146709 3.208372 104 (T1)--V 2.146709 3.208372 105 (T1)--V 2.146709 3.208372 106 (T2)--V 2.190856 3.327619 107 (T2)--V 2.190856 3.327619 108 (T2)--V 2.190856 3.327619 109 (E)--V 2.193872 3.378863 110 (E)--V 2.193872 3.378863 111 (A1)--V 2.419718 3.507124 112 (T2)--V 2.475170 3.540530 113 (T2)--V 2.475170 3.540530 114 (T2)--V 2.475170 3.540530 115 (E)--V 2.611268 3.783810 116 (E)--V 2.611268 3.783810 117 (T1)--V 2.653577 3.780509 118 (T1)--V 2.653577 3.780509 119 (T1)--V 2.653577 3.780509 120 (T2)--V 2.673772 3.825220 121 (T2)--V 2.673772 3.825220 122 (T2)--V 2.673772 3.825220 123 (A1)--V 2.958091 5.191292 124 (T2)--V 3.006374 4.925565 125 (T2)--V 3.006374 4.925565 126 (T2)--V 3.006374 4.925565 127 (T2)--V 3.224547 5.073035 128 (T2)--V 3.224547 5.073035 129 (T2)--V 3.224547 5.073035 130 (E)--V 3.243250 5.075903 131 (E)--V 3.243250 5.075903 132 (T1)--V 3.251577 5.055047 133 (T1)--V 3.251577 5.055047 134 (T1)--V 3.251577 5.055047 135 (A1)--V 3.349791 10.516172 136 (A1)--V 4.262448 9.986853 137 (T2)--V 4.273350 10.004939 138 (T2)--V 4.273350 10.004939 139 (T2)--V 4.273350 10.004939 Total kinetic energy from orbitals= 4.978518852670D+02 Exact polarizability: 60.540 0.000 60.540 0.000 0.000 60.540 Approx polarizability: 83.317 0.000 83.317 0.000 0.000 83.317 ******************************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 -10.25532 2 C 1 S Val( 2S) 1.20602 -0.52901 3 C 1 S Ryd( 3S) 0.00141 1.00830 4 C 1 S Ryd( 4S) 0.00001 4.10815 5 C 1 px Val( 2p) 1.28194 -0.31704 6 C 1 px Ryd( 3p) 0.00146 0.49000 7 C 1 py Val( 2p) 1.28194 -0.31704 8 C 1 py Ryd( 3p) 0.00146 0.49000 9 C 1 pz Val( 2p) 1.28194 -0.31704 10 C 1 pz Ryd( 3p) 0.00146 0.49000 11 C 1 dxy Ryd( 3d) 0.00094 2.23928 12 C 1 dxz Ryd( 3d) 0.00094 2.23928 13 C 1 dyz Ryd( 3d) 0.00094 2.23928 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75458 15 C 1 dz2 Ryd( 3d) 0.00010 1.75458 16 H 2 S Val( 1S) 0.70112 -0.07624 17 H 2 S Ryd( 2S) 0.00056 0.49627 18 H 2 px Ryd( 2p) 0.00014 2.35302 19 H 2 py Ryd( 2p) 0.00017 2.37133 20 H 2 pz Ryd( 2p) 0.00017 2.37133 21 H 3 S Val( 1S) 0.70112 -0.07624 22 H 3 S Ryd( 2S) 0.00056 0.49627 23 H 3 px Ryd( 2p) 0.00017 2.37133 24 H 3 py Ryd( 2p) 0.00014 2.35302 25 H 3 pz Ryd( 2p) 0.00017 2.37133 26 H 4 S Val( 1S) 0.70112 -0.07624 27 H 4 S Ryd( 2S) 0.00056 0.49627 28 H 4 px Ryd( 2p) 0.00017 2.37133 29 H 4 py Ryd( 2p) 0.00017 2.37133 30 H 4 pz Ryd( 2p) 0.00014 2.35302 31 C 5 S Cor( 1S) 1.99942 -10.25532 32 C 5 S Val( 2S) 1.20602 -0.52901 33 C 5 S Ryd( 3S) 0.00141 1.00830 34 C 5 S Ryd( 4S) 0.00001 4.10815 35 C 5 px Val( 2p) 1.28194 -0.31704 36 C 5 px Ryd( 3p) 0.00146 0.49000 37 C 5 py Val( 2p) 1.28194 -0.31704 38 C 5 py Ryd( 3p) 0.00146 0.49000 39 C 5 pz Val( 2p) 1.28194 -0.31704 40 C 5 pz Ryd( 3p) 0.00146 0.49000 41 C 5 dxy Ryd( 3d) 0.00094 2.23928 42 C 5 dxz Ryd( 3d) 0.00094 2.23928 43 C 5 dyz Ryd( 3d) 0.00094 2.23928 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75458 45 C 5 dz2 Ryd( 3d) 0.00010 1.75458 46 H 6 S Val( 1S) 0.70112 -0.07624 47 H 6 S Ryd( 2S) 0.00056 0.49627 48 H 6 px Ryd( 2p) 0.00017 2.37133 49 H 6 py Ryd( 2p) 0.00014 2.35302 50 H 6 pz Ryd( 2p) 0.00017 2.37133 51 H 7 S Val( 1S) 0.70112 -0.07624 52 H 7 S Ryd( 2S) 0.00056 0.49627 53 H 7 px Ryd( 2p) 0.00017 2.37133 54 H 7 py Ryd( 2p) 0.00017 2.37133 55 H 7 pz Ryd( 2p) 0.00014 2.35302 56 H 8 S Val( 1S) 0.70112 -0.07624 57 H 8 S Ryd( 2S) 0.00056 0.49627 58 H 8 px Ryd( 2p) 0.00014 2.35302 59 H 8 py Ryd( 2p) 0.00017 2.37133 60 H 8 pz Ryd( 2p) 0.00017 2.37133 61 C 9 S Cor( 1S) 1.99942 -10.25532 62 C 9 S Val( 2S) 1.20602 -0.52901 63 C 9 S Ryd( 3S) 0.00141 1.00830 64 C 9 S Ryd( 4S) 0.00001 4.10815 65 C 9 px Val( 2p) 1.28194 -0.31704 66 C 9 px Ryd( 3p) 0.00146 0.49000 67 C 9 py Val( 2p) 1.28194 -0.31704 68 C 9 py Ryd( 3p) 0.00146 0.49000 69 C 9 pz Val( 2p) 1.28194 -0.31704 70 C 9 pz Ryd( 3p) 0.00146 0.49000 71 C 9 dxy Ryd( 3d) 0.00094 2.23928 72 C 9 dxz Ryd( 3d) 0.00094 2.23928 73 C 9 dyz Ryd( 3d) 0.00094 2.23928 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75458 75 C 9 dz2 Ryd( 3d) 0.00010 1.75458 76 H 10 S Val( 1S) 0.70112 -0.07624 77 H 10 S Ryd( 2S) 0.00056 0.49627 78 H 10 px Ryd( 2p) 0.00014 2.35302 79 H 10 py Ryd( 2p) 0.00017 2.37133 80 H 10 pz Ryd( 2p) 0.00017 2.37133 81 H 11 S Val( 1S) 0.70112 -0.07624 82 H 11 S Ryd( 2S) 0.00056 0.49627 83 H 11 px Ryd( 2p) 0.00017 2.37133 84 H 11 py Ryd( 2p) 0.00014 2.35302 85 H 11 pz Ryd( 2p) 0.00017 2.37133 86 H 12 S Val( 1S) 0.70112 -0.07624 87 H 12 S Ryd( 2S) 0.00056 0.49627 88 H 12 px Ryd( 2p) 0.00017 2.37133 89 H 12 py Ryd( 2p) 0.00017 2.37133 90 H 12 pz Ryd( 2p) 0.00014 2.35302 91 C 13 S Cor( 1S) 1.99942 -10.25532 92 C 13 S Val( 2S) 1.20602 -0.52901 93 C 13 S Ryd( 3S) 0.00141 1.00830 94 C 13 S Ryd( 4S) 0.00001 4.10815 95 C 13 px Val( 2p) 1.28194 -0.31704 96 C 13 px Ryd( 3p) 0.00146 0.49000 97 C 13 py Val( 2p) 1.28194 -0.31704 98 C 13 py Ryd( 3p) 0.00146 0.49000 99 C 13 pz Val( 2p) 1.28194 -0.31704 100 C 13 pz Ryd( 3p) 0.00146 0.49000 101 C 13 dxy Ryd( 3d) 0.00094 2.23928 102 C 13 dxz Ryd( 3d) 0.00094 2.23928 103 C 13 dyz Ryd( 3d) 0.00094 2.23928 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75458 105 C 13 dz2 Ryd( 3d) 0.00010 1.75458 106 H 14 S Val( 1S) 0.70112 -0.07624 107 H 14 S Ryd( 2S) 0.00056 0.49627 108 H 14 px Ryd( 2p) 0.00017 2.37133 109 H 14 py Ryd( 2p) 0.00017 2.37133 110 H 14 pz Ryd( 2p) 0.00014 2.35302 111 H 15 S Val( 1S) 0.70112 -0.07624 112 H 15 S Ryd( 2S) 0.00056 0.49627 113 H 15 px Ryd( 2p) 0.00014 2.35302 114 H 15 py Ryd( 2p) 0.00017 2.37133 115 H 15 pz Ryd( 2p) 0.00017 2.37133 116 H 16 S Val( 1S) 0.70112 -0.07624 117 H 16 S Ryd( 2S) 0.00056 0.49627 118 H 16 px Ryd( 2p) 0.00017 2.37133 119 H 16 py Ryd( 2p) 0.00014 2.35302 120 H 16 pz Ryd( 2p) 0.00017 2.37133 121 P 17 S Cor( 1S) 2.00000 -76.49189 122 P 17 S Cor( 2S) 1.99865 -7.46635 123 P 17 S Val( 3S) 1.03715 -0.56900 124 P 17 S Ryd( 4S) 0.00204 0.50107 125 P 17 S Ryd( 5S) 0.00000 3.25250 126 P 17 px Cor( 2p) 1.99983 -4.96019 127 P 17 px Val( 3p) 0.75057 -0.24755 128 P 17 px Ryd( 4p) 0.00056 0.22886 129 P 17 py Cor( 2p) 1.99983 -4.96019 130 P 17 py Val( 3p) 0.75057 -0.24755 131 P 17 py Ryd( 4p) 0.00056 0.22886 132 P 17 pz Cor( 2p) 1.99983 -4.96019 133 P 17 pz Val( 3p) 0.75057 -0.24755 134 P 17 pz Ryd( 4p) 0.00056 0.22886 135 P 17 dxy Ryd( 3d) 0.01133 0.87817 136 P 17 dxz Ryd( 3d) 0.01133 0.87817 137 P 17 dyz Ryd( 3d) 0.01133 0.87817 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65124 139 P 17 dz2 Ryd( 3d) 0.00448 0.65124 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06009 1.99942 5.05186 0.00882 7.06009 H 2 0.29783 0.00000 0.70112 0.00104 0.70217 H 3 0.29783 0.00000 0.70112 0.00104 0.70217 H 4 0.29783 0.00000 0.70112 0.00104 0.70217 C 5 -1.06009 1.99942 5.05186 0.00882 7.06009 H 6 0.29783 0.00000 0.70112 0.00104 0.70217 H 7 0.29783 0.00000 0.70112 0.00104 0.70217 H 8 0.29783 0.00000 0.70112 0.00104 0.70217 C 9 -1.06009 1.99942 5.05186 0.00882 7.06009 H 10 0.29783 0.00000 0.70112 0.00104 0.70217 H 11 0.29783 0.00000 0.70112 0.00104 0.70217 H 12 0.29783 0.00000 0.70112 0.00104 0.70217 C 13 -1.06009 1.99942 5.05186 0.00882 7.06009 H 14 0.29783 0.00000 0.70112 0.00104 0.70217 H 15 0.29783 0.00000 0.70112 0.00104 0.70217 H 16 0.29783 0.00000 0.70112 0.00104 0.70217 P 17 1.66636 9.99814 3.28886 0.04665 13.33364 ======================================================================= * Total * 1.00000 17.99581 31.90974 0.09445 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90974 ( 99.7179% of 32) Natural Minimal Basis 49.90555 ( 99.8111% of 50) Natural Rydberg Basis 0.09445 ( 0.1889% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72328 0.27672 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72748 ( 99.148% of 32) ================== ============================ Total Lewis 49.72328 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22644 ( 0.453% of 50) Rydberg non-Lewis 0.05028 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27672 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98386) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 2. (1.98386) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.56%) 0.7718* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98386) 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 0.4988 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98386) 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 0.4988 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.56%) 0.7718* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98386) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 10. (1.98386) 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 0.4988 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 11. (1.98386) 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 0.4988 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.56%) 0.7718* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 13. (1.98386) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0100 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (1.98386) 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 0.4988 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 15. (1.98386) 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 0.4988 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.56%) 0.7718* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3467 0.0106 0.3467 0.0106 0.3467 0.0961 0.0961 0.0961 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1435 0.0021 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 -0.1047 0.0021 -0.1435 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4341 0.0164 -0.4341 0.0164 -0.4341 0.2581 0.2581 0.2581 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.81( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.1668 -0.0988 -0.0988 37. (0.00007) RY*( 2) H 2 s( 4.56%)p20.94( 95.44%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 -0.1668 -0.0988 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.94( 95.44%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 -0.0988 -0.1668 45. (0.00007) RY*( 2) H 4 s( 4.56%)p20.94( 95.44%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3467 -0.0106 -0.3467 0.0106 0.3467 0.0961 -0.0961 -0.0961 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1435 -0.0021 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 0.1047 0.0021 -0.1435 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4341 -0.0164 0.4341 0.0164 -0.4341 0.2581 -0.2581 -0.2581 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.81( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 0.1668 -0.0988 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.94( 95.44%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 0.0988 -0.1668 63. (0.00007) RY*( 2) H 7 s( 4.56%)p20.94( 95.44%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.1668 0.0988 -0.0988 67. (0.00007) RY*( 2) H 8 s( 4.56%)p20.94( 95.44%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3467 0.0106 0.3467 -0.0106 -0.3467 -0.0961 0.0961 -0.0961 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1435 0.0021 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 -0.1047 -0.0021 0.1435 73. (0.00016) RY*( 4) C 9 s( 23.40%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4341 0.0164 -0.4341 -0.0164 0.4341 -0.2581 0.2581 -0.2581 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.81( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.1668 -0.0988 0.0988 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.94( 95.44%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 -0.1668 0.0988 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.94( 95.44%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 -0.0988 0.1668 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.94( 95.44%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3467 -0.0106 -0.3467 -0.0106 -0.3467 -0.0961 -0.0961 0.0961 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1435 -0.0021 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 0.1047 -0.0021 0.1435 95. (0.00016) RY*( 4) C 13 s( 23.40%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4341 -0.0164 0.4341 -0.0164 0.4341 -0.2581 -0.2581 0.2581 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.81( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 0.0988 0.1668 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.94( 95.44%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.1668 0.0988 0.0988 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.94( 95.44%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 0.1668 0.0988 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.94( 95.44%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.30( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1220 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.30( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1220 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.30( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00448) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.1215 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1215 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.1215 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0100 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.44%) 0.6359* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -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 -0.4988 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -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 -0.4988 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.44%) 0.6359* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0100 -0.0051 0.0029 ( 64.78%) -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 -0.4988 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -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 -0.4988 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.44%) 0.6359* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 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 -0.4988 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 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 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.44%) 0.6359* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 134.5 54.0 133.4 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 315.5 54.0 316.6 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 124.8 45.0 123.8 45.0 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.5 126.0 46.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.5 126.0 223.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 135.0 56.2 135.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 55.2 315.0 56.2 315.0 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 225.5 126.0 226.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 44.5 126.0 43.4 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /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 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /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 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /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 /138. BD*( 1) C 13 - H 16 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 /125. BD*( 1) C 1 - H 3 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 /136. BD*( 1) C 13 - H 14 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 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /124. BD*( 1) C 1 - H 2 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 1.98386 -0.69145 139(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69145 135(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69145 131(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78604 131(g),135(g),139(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69145 139(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69145 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69145 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78604 127(g),135(g),139(g),126(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69145 131(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69145 127(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69145 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78604 127(g),131(g),139(g),125(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69145 135(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69145 127(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69145 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78604 127(g),131(g),135(g),124(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25530 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25530 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25530 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25530 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49189 22. CR ( 2) P 17 1.99865 -7.46610 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96019 24. CR ( 4) P 17 1.99983 -4.96019 25. CR ( 5) P 17 1.99983 -4.96019 26. RY*( 1) C 1 0.00114 0.96553 27. RY*( 2) C 1 0.00094 0.65370 28. RY*( 3) C 1 0.00094 0.65370 29. RY*( 4) C 1 0.00016 0.83849 30. RY*( 5) C 1 0.00001 4.05530 31. RY*( 6) C 1 0.00001 2.03296 32. RY*( 7) C 1 0.00001 2.04844 33. RY*( 8) C 1 0.00001 2.05962 34. RY*( 9) C 1 0.00001 1.74772 35. RY*( 10) C 1 0.00001 1.74768 36. RY*( 1) H 2 0.00059 0.56838 37. RY*( 2) H 2 0.00007 2.06290 38. RY*( 3) H 2 0.00005 2.14036 39. RY*( 4) H 2 0.00000 2.81559 40. RY*( 1) H 3 0.00059 0.56838 41. RY*( 2) H 3 0.00007 2.06290 42. RY*( 3) H 3 0.00005 2.14036 43. RY*( 4) H 3 0.00000 2.81559 44. RY*( 1) H 4 0.00059 0.56838 45. RY*( 2) H 4 0.00007 2.06290 46. RY*( 3) H 4 0.00005 2.14036 47. RY*( 4) H 4 0.00000 2.81559 48. RY*( 1) C 5 0.00114 0.96553 49. RY*( 2) C 5 0.00094 0.65370 50. RY*( 3) C 5 0.00094 0.65370 51. RY*( 4) C 5 0.00016 0.83849 52. RY*( 5) C 5 0.00001 4.05530 53. RY*( 6) C 5 0.00001 2.03296 54. RY*( 7) C 5 0.00001 2.04844 55. RY*( 8) C 5 0.00001 2.05962 56. RY*( 9) C 5 0.00001 1.74772 57. RY*( 10) C 5 0.00001 1.74768 58. RY*( 1) H 6 0.00059 0.56838 59. RY*( 2) H 6 0.00007 2.06290 60. RY*( 3) H 6 0.00005 2.14036 61. RY*( 4) H 6 0.00000 2.81559 62. RY*( 1) H 7 0.00059 0.56838 63. RY*( 2) H 7 0.00007 2.06290 64. RY*( 3) H 7 0.00005 2.14036 65. RY*( 4) H 7 0.00000 2.81559 66. RY*( 1) H 8 0.00059 0.56838 67. RY*( 2) H 8 0.00007 2.06290 68. RY*( 3) H 8 0.00005 2.14036 69. RY*( 4) H 8 0.00000 2.81559 70. RY*( 1) C 9 0.00114 0.96553 71. RY*( 2) C 9 0.00094 0.65370 72. RY*( 3) C 9 0.00094 0.65370 73. RY*( 4) C 9 0.00016 0.83849 74. RY*( 5) C 9 0.00001 4.05530 75. RY*( 6) C 9 0.00001 2.03296 76. RY*( 7) C 9 0.00001 2.04844 77. RY*( 8) C 9 0.00001 2.05962 78. RY*( 9) C 9 0.00001 1.74772 79. RY*( 10) C 9 0.00001 1.74768 80. RY*( 1) H 10 0.00059 0.56838 81. RY*( 2) H 10 0.00007 2.06290 82. RY*( 3) H 10 0.00005 2.14036 83. RY*( 4) H 10 0.00000 2.81559 84. RY*( 1) H 11 0.00059 0.56838 85. RY*( 2) H 11 0.00007 2.06290 86. RY*( 3) H 11 0.00005 2.14036 87. RY*( 4) H 11 0.00000 2.81559 88. RY*( 1) H 12 0.00059 0.56838 89. RY*( 2) H 12 0.00007 2.06290 90. RY*( 3) H 12 0.00005 2.14036 91. RY*( 4) H 12 0.00000 2.81559 92. RY*( 1) C 13 0.00114 0.96553 93. RY*( 2) C 13 0.00094 0.65370 94. RY*( 3) C 13 0.00094 0.65370 95. RY*( 4) C 13 0.00016 0.83849 96. RY*( 5) C 13 0.00001 4.05530 97. RY*( 6) C 13 0.00001 2.03296 98. RY*( 7) C 13 0.00001 2.04844 99. RY*( 8) C 13 0.00001 2.05962 100. RY*( 9) C 13 0.00001 1.74772 101. RY*( 10) C 13 0.00001 1.74768 102. RY*( 1) H 14 0.00059 0.56838 103. RY*( 2) H 14 0.00007 2.06290 104. RY*( 3) H 14 0.00005 2.14036 105. RY*( 4) H 14 0.00000 2.81559 106. RY*( 1) H 15 0.00059 0.56838 107. RY*( 2) H 15 0.00007 2.06290 108. RY*( 3) H 15 0.00005 2.14036 109. RY*( 4) H 15 0.00000 2.81559 110. RY*( 1) H 16 0.00059 0.56838 111. RY*( 2) H 16 0.00007 2.06290 112. RY*( 3) H 16 0.00005 2.14036 113. RY*( 4) H 16 0.00000 2.81559 114. RY*( 1) P 17 0.00546 0.85485 115. RY*( 2) P 17 0.00546 0.85485 116. RY*( 3) P 17 0.00546 0.85485 117. RY*( 4) P 17 0.00448 0.65124 118. RY*( 5) P 17 0.00448 0.65124 119. RY*( 6) P 17 0.00204 0.50080 120. RY*( 7) P 17 0.00048 0.22987 121. RY*( 8) P 17 0.00048 0.22987 122. RY*( 9) P 17 0.00048 0.22987 123. RY*( 10) P 17 0.00000 3.25250 124. BD*( 1) C 1 - H 2 0.00439 0.27758 125. BD*( 1) C 1 - H 3 0.00439 0.27758 126. BD*( 1) C 1 - H 4 0.00439 0.27758 127. BD*( 1) C 1 - P 17 0.04344 0.03207 128. BD*( 1) C 5 - H 6 0.00439 0.27758 129. BD*( 1) C 5 - H 7 0.00439 0.27758 130. BD*( 1) C 5 - H 8 0.00439 0.27758 131. BD*( 1) C 5 - P 17 0.04344 0.03207 132. BD*( 1) C 9 - H 10 0.00439 0.27758 133. BD*( 1) C 9 - H 11 0.00439 0.27758 134. BD*( 1) C 9 - H 12 0.00439 0.27758 135. BD*( 1) C 9 - P 17 0.04344 0.03207 136. BD*( 1) C 13 - H 14 0.00439 0.27758 137. BD*( 1) C 13 - H 15 0.00439 0.27758 138. BD*( 1) C 13 - H 16 0.00439 0.27758 139. BD*( 1) C 13 - P 17 0.04344 0.03207 ------------------------------- Total Lewis 49.72328 ( 99.4466%) Valence non-Lewis 0.22644 ( 0.4529%) Rydberg non-Lewis 0.05028 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0011 0.0013 0.0025 51.2382 51.2382 51.2382 Low frequencies --- 186.6180 211.4132 211.4132 Diagonal vibrational polarizability: 3.5424878 3.5424878 3.5424878 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 186.6180 211.3527 211.3527 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0207 0.0270 0.0270 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 -0.01 2 1 0.00 -0.20 0.20 0.00 -0.30 0.30 0.04 -0.01 0.00 3 1 0.20 0.00 -0.20 0.28 -0.02 -0.28 0.03 -0.02 -0.02 4 1 -0.20 0.20 0.00 -0.28 0.28 0.02 0.01 -0.01 -0.02 5 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.01 0.01 6 1 -0.20 0.00 -0.20 -0.02 0.02 -0.01 -0.28 0.02 -0.28 7 1 0.20 -0.20 0.00 -0.02 0.02 -0.02 0.28 -0.28 0.02 8 1 0.00 0.20 0.20 -0.04 0.00 -0.01 0.00 0.30 0.30 9 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.01 0.01 10 1 0.00 -0.20 -0.20 0.04 -0.01 -0.01 0.00 0.30 0.30 11 1 -0.20 0.00 0.20 0.01 0.02 -0.01 0.28 0.02 -0.28 12 1 0.20 0.20 0.00 0.03 0.03 -0.02 -0.28 -0.28 0.02 13 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.01 14 1 -0.20 -0.20 0.00 0.28 0.28 0.02 -0.01 -0.01 -0.02 15 1 0.00 0.20 -0.20 0.00 -0.30 0.30 -0.04 -0.01 0.00 16 1 0.20 0.00 0.20 -0.28 -0.02 -0.28 -0.03 -0.02 -0.02 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 211.3527 226.8238 226.8239 Red. masses -- 1.0255 2.3531 2.3531 Frc consts -- 0.0270 0.0713 0.0713 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.14 -0.07 -0.07 0.00 -0.12 0.12 2 1 0.00 0.19 -0.19 0.29 0.00 0.00 0.00 -0.17 0.17 3 1 -0.21 -0.03 0.22 0.15 -0.15 -0.15 -0.09 -0.25 0.09 4 1 0.21 -0.22 0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 5 6 0.00 -0.01 -0.01 -0.14 0.07 -0.07 0.00 0.12 0.12 6 1 -0.21 -0.03 -0.21 -0.15 0.15 -0.15 0.09 0.25 0.09 7 1 0.21 -0.21 -0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 8 1 0.00 0.19 0.19 -0.29 0.00 0.00 0.00 0.17 0.17 9 6 0.00 0.01 0.01 -0.14 -0.07 0.07 0.00 -0.12 -0.12 10 1 0.00 -0.18 -0.18 -0.29 0.00 0.00 0.00 -0.17 -0.17 11 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 0.09 -0.25 -0.09 12 1 0.21 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.25 13 6 0.00 0.01 -0.01 0.14 0.07 0.07 0.00 0.12 -0.12 14 1 0.21 0.21 -0.03 0.15 0.15 0.15 0.09 0.09 -0.25 15 1 0.00 -0.18 0.18 0.29 0.00 0.00 0.00 0.17 -0.17 16 1 -0.21 0.03 -0.21 0.15 0.15 0.15 -0.09 0.25 -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 -- 269.9881 269.9881 269.9881 Red. masses -- 2.4731 2.4731 2.4731 Frc consts -- 0.1062 0.1062 0.1062 IR Inten -- 1.7987 1.7987 1.7987 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.10 0.14 0.03 0.03 0.00 -0.11 0.11 2 1 0.24 -0.01 -0.01 0.28 0.10 0.10 0.00 -0.18 0.18 3 1 0.05 -0.19 -0.20 0.14 -0.05 -0.05 -0.14 -0.31 0.05 4 1 0.05 -0.20 -0.19 0.15 -0.05 -0.04 0.14 -0.04 0.31 5 6 0.05 -0.09 0.10 0.00 -0.11 -0.10 0.14 0.03 -0.03 6 1 0.06 -0.18 0.20 -0.13 -0.32 -0.04 0.14 -0.04 0.04 7 1 0.05 -0.20 0.21 0.14 -0.05 -0.31 0.14 -0.04 0.04 8 1 0.25 0.00 0.01 0.01 -0.18 -0.18 0.27 0.10 -0.10 9 6 0.05 0.10 -0.09 0.00 -0.10 -0.11 -0.14 0.03 -0.03 10 1 0.25 0.01 0.00 0.01 -0.18 -0.18 -0.27 0.10 -0.10 11 1 0.05 0.21 -0.20 0.14 -0.31 -0.05 -0.14 -0.04 0.04 12 1 0.07 0.20 -0.18 -0.14 -0.04 -0.32 -0.14 -0.04 0.04 13 6 0.06 0.10 0.10 -0.14 0.04 0.04 0.00 -0.11 0.11 14 1 0.07 0.20 0.20 -0.14 -0.03 -0.03 -0.14 -0.04 0.31 15 1 0.26 0.00 0.00 -0.26 0.10 0.10 0.00 -0.18 0.18 16 1 0.07 0.20 0.20 -0.14 -0.04 -0.03 0.14 -0.31 0.04 17 15 -0.13 0.00 0.00 0.00 0.09 0.09 0.00 0.09 -0.09 10 11 12 A1 T2 T2 Frequencies -- 613.8402 759.8849 759.8849 Red. masses -- 3.8965 3.6147 3.6147 Frc consts -- 0.8650 1.2298 1.2298 IR Inten -- 0.0000 4.3933 4.3933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.02 0.04 0.04 0.19 0.19 0.19 2 1 -0.14 -0.14 -0.14 0.23 0.16 0.16 0.17 0.18 0.18 3 1 -0.14 -0.14 -0.14 0.00 -0.09 -0.11 0.19 0.19 0.20 4 1 -0.14 -0.14 -0.14 0.00 -0.11 -0.09 0.19 0.20 0.20 5 6 0.15 0.15 -0.15 0.07 0.13 -0.09 0.03 0.03 -0.09 6 1 0.14 0.14 -0.14 0.01 -0.07 0.04 0.18 0.16 -0.08 7 1 0.14 0.14 -0.14 0.17 0.05 -0.11 -0.09 -0.08 0.16 8 1 0.14 0.14 -0.14 0.24 0.16 -0.23 0.14 0.17 -0.06 9 6 0.15 -0.15 0.15 0.06 -0.09 0.13 0.04 -0.10 0.04 10 1 0.14 -0.14 0.14 0.24 -0.23 0.16 0.14 -0.06 0.17 11 1 0.14 -0.14 0.14 0.16 -0.11 0.05 -0.08 0.14 -0.07 12 1 0.14 -0.14 0.14 0.00 0.05 -0.08 0.19 -0.09 0.18 13 6 -0.15 0.15 0.15 0.15 -0.18 -0.18 -0.12 0.06 0.06 14 1 -0.14 0.14 0.14 0.17 -0.12 -0.13 -0.10 0.20 0.18 15 1 -0.14 0.14 0.14 0.26 -0.23 -0.23 0.12 -0.06 -0.05 16 1 -0.14 0.14 0.14 0.17 -0.12 -0.12 -0.09 0.17 0.20 17 15 0.00 0.00 0.00 -0.15 0.06 0.06 -0.09 -0.11 -0.11 13 14 15 T2 T1 T1 Frequencies -- 759.8849 830.6869 830.6869 Red. masses -- 3.6147 1.1718 1.1718 Frc consts -- 1.2298 0.4764 0.4764 IR Inten -- 4.3933 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 -0.01 -0.02 0.04 -0.06 0.04 0.02 2 1 0.00 0.07 -0.06 0.07 0.11 -0.03 0.33 0.20 0.23 3 1 0.16 0.19 0.10 0.15 0.13 0.03 -0.03 -0.20 -0.23 4 1 -0.15 -0.09 -0.18 -0.15 -0.11 -0.20 0.03 -0.20 -0.14 5 6 0.18 0.14 -0.14 -0.06 0.02 -0.04 0.01 -0.04 -0.02 6 1 0.17 0.22 -0.23 0.03 -0.13 0.20 0.15 0.20 -0.11 7 1 0.16 0.23 -0.21 -0.03 -0.23 0.20 -0.15 -0.03 0.14 8 1 0.03 0.07 -0.07 0.33 0.23 -0.20 -0.07 0.03 0.11 9 6 -0.18 0.14 -0.14 0.06 0.02 -0.04 -0.01 -0.04 -0.02 10 1 -0.03 0.07 -0.07 -0.33 0.23 -0.20 0.07 0.02 0.11 11 1 -0.17 0.22 -0.23 -0.03 -0.13 0.20 -0.15 0.20 -0.11 12 1 -0.16 0.23 -0.21 0.03 -0.23 0.20 0.15 -0.02 0.13 13 6 0.00 -0.03 0.04 0.01 -0.02 0.04 0.06 0.04 0.02 14 1 0.16 -0.09 -0.18 0.15 -0.11 -0.20 -0.03 -0.20 -0.13 15 1 0.00 0.07 -0.07 -0.07 0.11 -0.03 -0.33 0.20 0.23 16 1 -0.16 0.19 0.10 -0.15 0.13 0.03 0.03 -0.20 -0.23 17 15 0.00 -0.13 0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 830.6869 977.0506 977.0506 Red. masses -- 1.1718 1.2964 1.2964 Frc consts -- 0.4764 0.7292 0.7292 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 0.00 0.06 -0.06 0.07 -0.03 -0.03 2 1 0.00 -0.11 0.11 0.00 -0.10 0.10 -0.26 -0.19 -0.19 3 1 -0.21 -0.24 -0.11 -0.22 -0.23 -0.11 0.01 0.13 0.18 4 1 0.21 0.10 0.24 0.22 0.12 0.23 0.01 0.18 0.13 5 6 0.00 0.04 0.04 0.00 -0.06 -0.06 -0.07 0.03 -0.03 6 1 -0.21 -0.24 0.10 0.22 0.23 -0.11 -0.01 -0.13 0.18 7 1 0.21 0.11 -0.24 -0.22 -0.12 0.23 -0.01 -0.18 0.13 8 1 0.00 -0.11 -0.11 0.00 0.10 0.10 0.26 0.19 -0.19 9 6 0.00 -0.04 -0.04 0.00 0.06 0.06 -0.07 -0.03 0.03 10 1 0.00 0.11 0.11 0.00 -0.10 -0.10 0.26 -0.19 0.19 11 1 -0.21 0.24 -0.11 0.22 -0.23 0.11 -0.01 0.13 -0.18 12 1 0.21 -0.11 0.24 -0.22 0.12 -0.23 -0.01 0.18 -0.13 13 6 0.00 -0.04 0.04 0.00 -0.06 0.06 0.07 0.03 0.03 14 1 0.21 -0.11 -0.24 0.22 -0.12 -0.23 0.01 -0.18 -0.13 15 1 0.00 0.11 -0.10 0.00 0.10 -0.10 -0.26 0.19 0.19 16 1 -0.21 0.24 0.10 -0.22 0.23 0.11 0.01 -0.13 -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 -- 1013.2182 1013.2182 1013.2182 Red. masses -- 1.5955 1.5955 1.5955 Frc consts -- 0.9651 0.9651 0.9651 IR Inten -- 77.6124 77.6124 77.6124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.07 0.08 -0.04 -0.03 -0.01 0.03 0.03 2 1 0.02 0.16 -0.12 -0.28 -0.19 -0.22 0.14 0.10 0.10 3 1 0.27 0.25 0.10 0.02 0.18 0.24 0.03 -0.01 -0.05 4 1 -0.27 -0.15 -0.28 -0.02 0.22 0.13 0.03 -0.05 -0.01 5 6 0.03 -0.04 0.04 0.08 -0.05 0.01 0.02 0.06 0.08 6 1 -0.04 0.04 -0.09 0.08 0.22 -0.24 -0.25 -0.21 0.06 7 1 -0.02 0.10 -0.05 -0.07 0.17 -0.07 0.26 0.18 -0.30 8 1 -0.19 -0.14 0.14 -0.24 -0.13 0.21 -0.06 -0.18 -0.09 9 6 -0.04 -0.04 0.04 0.07 0.00 -0.04 0.02 0.08 0.06 10 1 0.23 -0.17 0.16 -0.20 0.19 -0.11 -0.06 -0.09 -0.18 11 1 0.03 0.06 -0.13 -0.06 -0.06 0.15 0.26 -0.30 0.18 12 1 0.02 0.13 -0.08 0.09 -0.23 0.21 -0.25 0.06 -0.21 13 6 -0.01 -0.07 0.07 0.07 0.00 0.02 0.05 0.04 0.04 14 1 0.26 -0.11 -0.25 0.04 -0.18 -0.15 -0.02 -0.17 -0.10 15 1 0.01 0.13 -0.15 -0.16 0.13 0.10 -0.27 0.20 0.20 16 1 -0.27 0.28 0.14 -0.01 -0.10 -0.16 -0.03 -0.10 -0.17 17 15 0.01 0.07 -0.07 -0.09 0.02 0.01 -0.03 -0.06 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1364.5531 1364.5531 1364.5531 Red. masses -- 1.2025 1.2025 1.2025 Frc consts -- 1.3192 1.3192 1.3192 IR Inten -- 20.9562 20.9562 20.9562 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.04 -0.05 -0.05 -0.05 0.02 0.02 0.02 2 1 -0.26 -0.13 -0.10 0.30 0.12 0.14 -0.13 -0.06 -0.06 3 1 -0.12 -0.26 -0.11 0.12 0.30 0.14 -0.07 -0.13 -0.04 4 1 -0.10 -0.12 -0.26 0.13 0.13 0.30 -0.07 -0.04 -0.13 5 6 0.05 0.06 -0.05 0.03 0.03 -0.03 0.03 0.02 -0.03 6 1 -0.15 -0.34 0.15 -0.06 -0.18 0.09 -0.08 -0.17 0.06 7 1 -0.14 -0.16 0.35 -0.08 -0.08 0.17 -0.09 -0.06 0.17 8 1 -0.35 -0.16 0.14 -0.18 -0.06 0.09 -0.17 -0.07 0.08 9 6 -0.03 0.03 -0.03 -0.04 0.03 -0.04 0.05 -0.05 0.04 10 1 0.20 -0.09 0.07 0.24 -0.09 0.12 -0.29 0.13 -0.12 11 1 0.08 -0.19 0.09 0.09 -0.24 0.11 -0.14 0.29 -0.11 12 1 0.07 -0.10 0.20 0.11 -0.10 0.23 -0.13 0.12 -0.29 13 6 -0.02 0.02 0.02 0.04 -0.04 -0.04 0.05 -0.05 -0.05 14 1 0.03 -0.06 -0.11 -0.10 0.11 0.24 -0.15 0.13 0.33 15 1 0.11 -0.06 -0.03 -0.24 0.09 0.11 -0.33 0.15 0.14 16 1 0.05 -0.11 -0.05 -0.09 0.24 0.12 -0.15 0.33 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 -- 1386.5288 1456.6916 1456.6916 Red. masses -- 1.1857 1.0483 1.0483 Frc consts -- 1.3430 1.3107 1.3107 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.02 -0.02 0.00 -0.02 0.00 0.02 2 1 0.24 0.11 0.11 0.15 0.17 -0.05 -0.13 0.09 -0.19 3 1 0.11 0.24 0.11 -0.21 -0.14 0.10 0.24 -0.01 -0.25 4 1 0.11 0.11 0.24 -0.27 0.26 -0.01 0.16 -0.05 0.14 5 6 0.04 0.04 -0.04 -0.02 0.02 0.00 -0.02 0.00 -0.02 6 1 -0.11 -0.24 0.11 0.16 0.14 0.05 0.27 0.01 0.26 7 1 -0.11 -0.11 0.24 0.24 -0.25 0.01 0.21 -0.10 -0.14 8 1 -0.24 -0.11 0.11 -0.13 -0.19 -0.09 -0.15 0.06 0.17 9 6 0.04 -0.04 0.04 0.02 0.02 0.00 0.02 0.00 -0.02 10 1 -0.24 0.11 -0.11 0.13 -0.19 -0.09 0.15 0.06 0.18 11 1 -0.11 0.24 -0.11 -0.16 0.14 0.05 -0.27 0.01 0.26 12 1 -0.11 0.11 -0.24 -0.24 -0.25 0.01 -0.20 -0.10 -0.14 13 6 -0.04 0.04 0.04 -0.02 -0.02 0.00 0.02 0.00 0.02 14 1 0.11 -0.11 -0.24 0.27 0.26 -0.01 -0.16 -0.05 0.14 15 1 0.24 -0.11 -0.11 -0.15 0.18 -0.06 0.13 0.09 -0.19 16 1 0.11 -0.24 -0.11 0.20 -0.14 0.09 -0.24 -0.01 -0.25 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1456.6916 1463.6507 1463.6507 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3107 1.3156 1.3156 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.00 0.02 -0.02 -0.02 0.01 0.01 2 1 0.00 -0.26 0.26 0.00 -0.25 0.25 -0.17 -0.07 -0.07 3 1 -0.07 0.14 0.18 -0.07 0.15 0.19 0.25 0.08 -0.19 4 1 0.08 -0.19 -0.14 0.07 -0.18 -0.15 0.25 -0.19 0.08 5 6 0.00 0.02 0.02 0.00 -0.02 -0.02 0.02 -0.01 0.01 6 1 -0.08 0.14 -0.19 0.07 -0.15 0.19 -0.25 -0.08 -0.19 7 1 0.07 -0.18 0.14 -0.07 0.18 -0.15 -0.25 0.19 0.08 8 1 0.00 -0.25 -0.26 0.00 0.25 0.25 0.17 0.07 -0.07 9 6 0.00 -0.02 -0.02 0.00 0.02 0.02 0.02 0.01 -0.01 10 1 0.00 0.26 0.26 0.00 -0.25 -0.25 0.17 -0.07 0.07 11 1 -0.07 -0.14 0.18 0.07 0.15 -0.19 -0.25 0.08 0.19 12 1 0.08 0.19 -0.14 -0.07 -0.18 0.15 -0.25 -0.19 -0.08 13 6 0.00 -0.02 0.02 0.00 -0.02 0.02 -0.02 -0.01 -0.01 14 1 0.07 0.18 0.14 0.07 0.18 0.15 0.25 0.19 -0.08 15 1 0.00 0.25 -0.25 0.00 0.25 -0.25 -0.17 0.07 0.07 16 1 -0.07 -0.14 -0.18 -0.07 -0.15 -0.19 0.25 -0.08 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 -- 1481.8365 1481.8365 1481.8365 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3465 1.3465 1.3465 IR Inten -- 25.4881 25.4881 25.4881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.02 -0.01 -0.01 -0.02 0.01 0.01 2 1 0.00 0.31 -0.31 0.13 0.05 0.05 -0.17 -0.07 -0.07 3 1 0.08 -0.18 -0.23 -0.21 -0.08 0.14 0.23 0.07 -0.17 4 1 -0.08 0.23 0.18 -0.21 0.14 -0.08 0.23 -0.17 0.07 5 6 0.02 -0.01 0.00 0.00 -0.02 -0.02 -0.02 0.01 -0.01 6 1 -0.18 -0.08 -0.12 0.06 -0.19 0.21 0.26 0.06 0.21 7 1 -0.18 0.13 0.07 -0.10 0.24 -0.18 0.24 -0.16 -0.10 8 1 0.11 0.05 -0.04 0.02 0.31 0.30 -0.18 -0.04 0.11 9 6 -0.02 -0.01 0.00 0.00 -0.02 -0.02 -0.02 -0.01 0.01 10 1 -0.11 0.05 -0.04 0.02 0.30 0.31 -0.18 0.11 -0.04 11 1 0.18 -0.08 -0.12 -0.11 -0.17 0.25 0.24 -0.10 -0.16 12 1 0.19 0.13 0.07 0.05 0.21 -0.19 0.25 0.21 0.06 13 6 0.00 -0.02 0.02 -0.02 0.00 0.00 -0.02 -0.01 -0.01 14 1 0.08 0.23 0.18 0.16 0.10 -0.07 0.27 0.20 -0.08 15 1 0.00 0.31 -0.31 -0.09 0.03 0.04 -0.19 0.08 0.08 16 1 -0.08 -0.18 -0.23 0.16 -0.06 0.11 0.27 -0.08 0.20 17 15 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 34 35 36 T2 T2 T2 Frequencies -- 3064.1032 3064.1032 3064.1032 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7145 5.7145 5.7145 IR Inten -- 4.8593 4.8593 4.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 2 1 0.19 -0.19 -0.19 -0.02 0.02 0.02 -0.22 0.22 0.22 3 1 -0.18 0.19 -0.18 0.03 -0.03 0.03 0.22 -0.22 0.22 4 1 -0.18 -0.18 0.19 0.02 0.02 -0.02 0.22 0.22 -0.22 5 6 0.01 0.02 -0.02 -0.02 -0.02 0.02 0.00 0.00 0.00 6 1 -0.18 0.18 0.18 0.22 -0.22 -0.22 -0.05 0.05 0.05 7 1 -0.18 -0.18 -0.18 0.22 0.22 0.22 -0.06 -0.06 -0.06 8 1 0.19 -0.18 0.18 -0.22 0.21 -0.21 0.05 -0.05 0.05 9 6 0.01 -0.01 0.01 0.02 -0.02 0.02 0.00 0.00 0.00 10 1 0.15 0.15 -0.15 0.25 0.24 -0.24 -0.03 -0.03 0.03 11 1 -0.15 -0.15 -0.15 -0.25 -0.25 -0.25 0.03 0.03 0.03 12 1 -0.15 0.15 0.15 -0.24 0.24 0.25 0.03 -0.03 -0.03 13 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 14 1 -0.14 0.14 -0.15 -0.05 0.05 -0.05 -0.24 0.24 -0.25 15 1 0.15 0.15 0.15 0.05 0.05 0.05 0.25 0.24 0.24 16 1 -0.14 -0.15 0.14 -0.06 -0.06 0.06 -0.24 -0.25 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 -- 3065.8230 3157.8931 3157.8931 Red. masses -- 1.0333 1.1059 1.1059 Frc consts -- 5.7224 6.4975 6.4975 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.03 0.03 -0.04 0.02 0.02 2 1 0.17 -0.17 -0.17 0.00 -0.01 0.01 0.23 -0.24 -0.24 3 1 -0.17 0.17 -0.17 -0.21 0.20 -0.20 0.11 -0.12 0.12 4 1 -0.17 -0.17 0.17 0.21 0.20 -0.20 0.11 0.12 -0.12 5 6 -0.01 -0.01 0.01 0.00 0.03 0.03 0.04 -0.02 0.02 6 1 0.17 -0.17 -0.17 0.21 -0.20 -0.20 -0.11 0.12 0.12 7 1 0.17 0.17 0.17 -0.21 -0.20 -0.20 -0.11 -0.12 -0.12 8 1 -0.17 0.17 -0.17 0.00 0.01 0.01 -0.23 0.24 -0.24 9 6 -0.01 0.01 -0.01 0.00 -0.03 -0.03 0.04 0.02 -0.02 10 1 -0.17 -0.17 0.17 0.00 -0.01 -0.01 -0.23 -0.24 0.24 11 1 0.17 0.17 0.17 0.21 0.20 0.20 -0.11 -0.12 -0.12 12 1 0.17 -0.17 -0.17 -0.21 0.20 0.20 -0.11 0.12 0.12 13 6 0.01 -0.01 -0.01 0.00 0.03 -0.03 -0.04 -0.02 -0.02 14 1 -0.17 0.17 -0.17 0.21 -0.20 0.20 0.11 -0.12 0.12 15 1 0.17 0.17 0.17 0.00 0.01 -0.01 0.23 0.24 0.24 16 1 -0.17 -0.17 0.17 -0.21 -0.20 0.20 0.11 0.12 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3158.4259 3158.4259 3158.4259 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4876 6.4876 6.4876 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.05 -0.02 -0.02 0.00 -0.03 0.03 2 1 0.00 0.00 0.00 -0.28 0.29 0.29 0.00 0.00 0.01 3 1 0.15 -0.14 0.14 -0.14 0.14 -0.15 -0.21 0.20 -0.20 4 1 -0.15 -0.14 0.14 -0.14 -0.15 0.14 0.21 0.20 -0.20 5 6 0.05 -0.02 0.02 0.00 0.02 0.02 0.00 -0.03 -0.03 6 1 -0.14 0.14 0.15 0.15 -0.14 -0.14 -0.21 0.20 0.20 7 1 -0.14 -0.15 -0.14 -0.15 -0.14 -0.14 0.21 0.20 0.20 8 1 -0.28 0.29 -0.29 0.00 0.00 0.00 0.00 -0.01 -0.01 9 6 -0.05 -0.02 0.02 0.00 0.02 0.02 0.00 0.03 0.03 10 1 0.28 0.29 -0.29 0.00 0.00 0.00 0.00 0.01 0.01 11 1 0.14 0.14 0.15 -0.15 -0.14 -0.14 -0.21 -0.20 -0.20 12 1 0.14 -0.15 -0.14 0.15 -0.14 -0.14 0.21 -0.20 -0.20 13 6 0.00 0.02 -0.02 -0.05 -0.02 -0.02 0.00 0.03 -0.03 14 1 0.15 -0.14 0.14 0.14 -0.15 0.14 0.21 -0.20 0.20 15 1 0.00 0.00 0.00 0.28 0.29 0.29 0.00 0.01 0.00 16 1 -0.15 -0.14 0.14 0.14 0.14 -0.15 -0.21 -0.20 0.20 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3160.0930 3160.0930 3160.0930 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.4996 6.4996 6.4996 IR Inten -- 3.7126 3.7126 3.7126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 0.02 -0.04 0.02 -0.04 0.02 0.02 2 1 0.13 -0.14 -0.13 -0.12 0.11 0.13 0.22 -0.22 -0.22 3 1 -0.10 0.10 -0.09 -0.25 0.24 -0.25 0.11 -0.11 0.12 4 1 0.23 0.23 -0.23 0.14 0.13 -0.13 0.11 0.12 -0.11 5 6 0.02 0.02 0.04 0.02 -0.04 -0.02 -0.04 0.02 -0.02 6 1 0.15 -0.14 -0.14 -0.23 0.22 0.23 0.10 -0.10 -0.11 7 1 -0.24 -0.24 -0.23 0.10 0.09 0.10 0.13 0.14 0.13 8 1 -0.10 0.11 -0.10 -0.13 0.13 -0.14 0.23 -0.23 0.23 9 6 -0.02 0.02 0.04 -0.02 -0.04 -0.02 -0.04 -0.02 0.02 10 1 0.12 0.13 -0.12 0.12 0.12 -0.13 0.23 0.23 -0.23 11 1 -0.14 -0.13 -0.13 0.22 0.22 0.22 0.13 0.13 0.14 12 1 0.25 -0.25 -0.24 -0.11 0.10 0.10 0.10 -0.11 -0.10 13 6 0.02 -0.02 0.04 -0.02 -0.04 0.02 -0.04 -0.02 -0.02 14 1 -0.22 0.22 -0.21 -0.15 0.14 -0.14 0.12 -0.13 0.12 15 1 -0.11 -0.12 -0.11 0.10 0.10 0.11 0.24 0.24 0.24 16 1 0.11 0.11 -0.10 0.24 0.23 -0.24 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 -- 545.55955 545.55955 545.55955 X 0.28409 0.95880 0.00000 Y 0.95880 -0.28409 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) 0.15876 0.15876 0.15876 Rotational constants (GHZ): 3.30806 3.30806 3.30806 Zero-point vibrational energy 402041.8 (Joules/Mol) 96.09031 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.50 304.09 304.09 304.09 326.35 (Kelvin) 326.35 388.45 388.45 388.45 883.18 1093.30 1093.30 1093.30 1195.17 1195.17 1195.17 1405.76 1405.76 1457.79 1457.79 1457.79 1963.29 1963.29 1963.29 1994.90 2095.85 2095.85 2095.85 2105.86 2105.86 2132.03 2132.03 2132.03 4408.56 4408.56 4408.56 4411.03 4543.50 4543.50 4544.26 4544.26 4544.26 4546.66 4546.66 4546.66 Zero-point correction= 0.153130 (Hartree/Particle) Thermal correction to Energy= 0.161490 Thermal correction to Enthalpy= 0.162434 Thermal correction to Gibbs Free Energy= 0.124229 Sum of electronic and zero-point Energies= -500.674042 Sum of electronic and thermal Energies= -500.665682 Sum of electronic and thermal Enthalpies= -500.664738 Sum of electronic and thermal Free Energies= -500.702942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.336 30.076 80.409 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.559 24.115 19.320 Vibration 1 0.632 1.858 2.261 Vibration 2 0.643 1.824 2.032 Vibration 3 0.643 1.824 2.032 Vibration 4 0.643 1.824 2.032 Vibration 5 0.650 1.800 1.904 Vibration 6 0.650 1.800 1.904 Vibration 7 0.674 1.728 1.596 Vibration 8 0.674 1.728 1.596 Vibration 9 0.674 1.728 1.596 Vibration 10 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.722275D-57 -57.141297 -131.572700 Total V=0 0.196473D+14 13.293303 30.608962 Vib (Bot) 0.175903D-68 -68.754727 -158.313610 Vib (Bot) 1 0.107377D+01 0.030911 0.071174 Vib (Bot) 2 0.939228D+00 -0.027229 -0.062697 Vib (Bot) 3 0.939228D+00 -0.027229 -0.062697 Vib (Bot) 4 0.939228D+00 -0.027229 -0.062697 Vib (Bot) 5 0.869531D+00 -0.060715 -0.139801 Vib (Bot) 6 0.869531D+00 -0.060715 -0.139801 Vib (Bot) 7 0.715819D+00 -0.145197 -0.334327 Vib (Bot) 8 0.715819D+00 -0.145197 -0.334327 Vib (Bot) 9 0.715819D+00 -0.145197 -0.334327 Vib (Bot) 10 0.239786D+00 -0.620176 -1.428007 Vib (V=0) 0.478491D+02 1.679873 3.868052 Vib (V=0) 1 0.168447D+01 0.226464 0.521453 Vib (V=0) 2 0.156402D+01 0.194244 0.447262 Vib (V=0) 3 0.156402D+01 0.194244 0.447262 Vib (V=0) 4 0.156402D+01 0.194244 0.447262 Vib (V=0) 5 0.150304D+01 0.176970 0.407488 Vib (V=0) 6 0.150304D+01 0.176970 0.407488 Vib (V=0) 7 0.137315D+01 0.137719 0.317110 Vib (V=0) 8 0.137315D+01 0.137719 0.317110 Vib (V=0) 9 0.137315D+01 0.137719 0.317110 Vib (V=0) 10 0.105452D+01 0.023057 0.053090 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120207D+05 4.079928 9.394382 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161349 0.000161349 0.000161349 2 1 -0.000103997 -0.000072752 -0.000072752 3 1 -0.000072752 -0.000103997 -0.000072752 4 1 -0.000072752 -0.000072752 -0.000103997 5 6 -0.000161349 -0.000161349 0.000161349 6 1 0.000072752 0.000103997 -0.000072752 7 1 0.000072752 0.000072752 -0.000103997 8 1 0.000103997 0.000072752 -0.000072752 9 6 -0.000161349 0.000161349 -0.000161349 10 1 0.000103997 -0.000072752 0.000072752 11 1 0.000072752 -0.000103997 0.000072752 12 1 0.000072752 -0.000072752 0.000103997 13 6 0.000161349 -0.000161349 -0.000161349 14 1 -0.000072752 0.000072752 0.000103997 15 1 -0.000103997 0.000072752 0.000072752 16 1 -0.000072752 0.000103997 0.000072752 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161349 RMS 0.000105646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00133 0.00177 0.00177 0.00177 0.00439 Eigenvalues --- 0.00439 0.00717 0.00717 0.00717 0.03902 Eigenvalues --- 0.03934 0.03934 0.03934 0.05292 0.05292 Eigenvalues --- 0.05292 0.06242 0.06242 0.09906 0.09906 Eigenvalues --- 0.09906 0.10188 0.10188 0.10188 0.11139 Eigenvalues --- 0.11139 0.16039 0.16039 0.16039 0.20333 Eigenvalues --- 0.35905 0.35905 0.35905 0.56694 0.65069 Eigenvalues --- 0.65069 0.65069 0.72785 0.72785 0.72785 Eigenvalues --- 0.83647 0.83647 0.83647 0.86569 0.86569 Angle between quadratic step and forces= 51.08 degrees. ClnCor: largest displacement from symmetrization is 1.34D-10 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.98202 0.00016 0.00000 -0.00013 -0.00013 1.98189 Y1 1.98202 0.00016 0.00000 -0.00013 -0.00013 1.98189 Z1 1.98202 0.00016 0.00000 -0.00013 -0.00013 1.98189 X2 0.80283 -0.00010 0.00000 -0.00189 -0.00189 0.80094 Y2 3.18167 -0.00007 0.00000 -0.00110 -0.00110 3.18056 Z2 3.18167 -0.00007 0.00000 -0.00110 -0.00110 3.18056 X3 3.18167 -0.00007 0.00000 -0.00110 -0.00110 3.18056 Y3 0.80283 -0.00010 0.00000 -0.00189 -0.00189 0.80094 Z3 3.18167 -0.00007 0.00000 -0.00110 -0.00110 3.18056 X4 3.18167 -0.00007 0.00000 -0.00110 -0.00110 3.18056 Y4 3.18167 -0.00007 0.00000 -0.00110 -0.00110 3.18056 Z4 0.80283 -0.00010 0.00000 -0.00189 -0.00189 0.80094 X5 -1.98202 -0.00016 0.00000 0.00013 0.00013 -1.98189 Y5 -1.98202 -0.00016 0.00000 0.00013 0.00013 -1.98189 Z5 1.98202 0.00016 0.00000 -0.00013 -0.00013 1.98189 X6 -3.18167 0.00007 0.00000 0.00110 0.00110 -3.18056 Y6 -0.80283 0.00010 0.00000 0.00189 0.00189 -0.80094 Z6 3.18167 -0.00007 0.00000 -0.00110 -0.00110 3.18056 X7 -3.18167 0.00007 0.00000 0.00110 0.00110 -3.18056 Y7 -3.18167 0.00007 0.00000 0.00110 0.00110 -3.18056 Z7 0.80283 -0.00010 0.00000 -0.00189 -0.00189 0.80094 X8 -0.80283 0.00010 0.00000 0.00189 0.00189 -0.80094 Y8 -3.18167 0.00007 0.00000 0.00110 0.00110 -3.18056 Z8 3.18167 -0.00007 0.00000 -0.00110 -0.00110 3.18056 X9 -1.98202 -0.00016 0.00000 0.00013 0.00013 -1.98189 Y9 1.98202 0.00016 0.00000 -0.00013 -0.00013 1.98189 Z9 -1.98202 -0.00016 0.00000 0.00013 0.00013 -1.98189 X10 -0.80283 0.00010 0.00000 0.00189 0.00189 -0.80094 Y10 3.18167 -0.00007 0.00000 -0.00110 -0.00110 3.18056 Z10 -3.18167 0.00007 0.00000 0.00110 0.00110 -3.18056 X11 -3.18167 0.00007 0.00000 0.00110 0.00110 -3.18056 Y11 0.80283 -0.00010 0.00000 -0.00189 -0.00189 0.80094 Z11 -3.18167 0.00007 0.00000 0.00110 0.00110 -3.18056 X12 -3.18167 0.00007 0.00000 0.00110 0.00110 -3.18056 Y12 3.18167 -0.00007 0.00000 -0.00110 -0.00110 3.18056 Z12 -0.80283 0.00010 0.00000 0.00189 0.00189 -0.80094 X13 1.98202 0.00016 0.00000 -0.00013 -0.00013 1.98189 Y13 -1.98202 -0.00016 0.00000 0.00013 0.00013 -1.98189 Z13 -1.98202 -0.00016 0.00000 0.00013 0.00013 -1.98189 X14 3.18167 -0.00007 0.00000 -0.00110 -0.00110 3.18056 Y14 -3.18167 0.00007 0.00000 0.00110 0.00110 -3.18056 Z14 -0.80283 0.00010 0.00000 0.00189 0.00189 -0.80094 X15 0.80283 -0.00010 0.00000 -0.00189 -0.00189 0.80094 Y15 -3.18167 0.00007 0.00000 0.00110 0.00110 -3.18056 Z15 -3.18167 0.00007 0.00000 0.00110 0.00110 -3.18056 X16 3.18167 -0.00007 0.00000 -0.00110 -0.00110 3.18056 Y16 -0.80283 0.00010 0.00000 0.00189 0.00189 -0.80094 Z16 -3.18167 0.00007 0.00000 0.00110 0.00110 -3.18056 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 0.000161 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.001890 0.001800 NO RMS Displacement 0.001190 0.001200 YES Predicted change in Energy=-2.013661D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-034|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| SSN3617|16-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=con nectivity||[P(CH3)4]+ frequency and MOs||1,1|C,1.048841,1.048841,1.048 841|H,0.424839,1.683665,1.683665|H,1.683665,0.424839,1.683665|H,1.6836 65,1.683665,0.424839|C,-1.048841,-1.048841,1.048841|H,-1.683665,-0.424 839,1.683665|H,-1.683665,-1.683665,0.424839|H,-0.424839,-1.683665,1.68 3665|C,-1.048841,1.048841,-1.048841|H,-0.424839,1.683665,-1.683665|H,- 1.683665,0.424839,-1.683665|H,-1.683665,1.683665,-0.424839|C,1.048841, -1.048841,-1.048841|H,1.683665,-1.683665,-0.424839|H,0.424839,-1.68366 5,-1.683665|H,1.683665,-0.424839,-1.683665|P,0.,0.,0.||Version=EM64W-G 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0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 21:26:47 2019.