Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047277/Gau-30881.inp" -scrdir="/home/scan-user-1/run/10047277/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30886. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 12-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1678735.cx1/rwf -------------------------------------------------------- # 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]+ optiimzation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. 0. 0. C 1.04874 1.04874 1.04874 H 1.68346 1.68346 0.42457 H 0.42457 1.68346 1.68346 H 1.68346 0.42457 1.68346 C -1.04874 -1.04874 1.04874 H -1.68346 -0.42457 1.68346 H -1.68346 -1.68346 0.42457 H -0.42457 -1.68346 1.68346 C -1.04874 1.04874 -1.04874 H -0.42457 1.68346 -1.68346 H -1.68346 0.42457 -1.68346 H -1.68346 1.68346 -0.42457 C 1.04874 -1.04874 -1.04874 H 1.68346 -0.42457 -1.68346 H 1.68346 -1.68346 -0.42457 H 0.42457 -1.68346 -1.68346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.048738 1.048738 1.048738 3 1 0 1.683455 1.683455 0.424571 4 1 0 0.424571 1.683455 1.683455 5 1 0 1.683455 0.424571 1.683455 6 6 0 -1.048738 -1.048738 1.048738 7 1 0 -1.683455 -0.424571 1.683455 8 1 0 -1.683455 -1.683455 0.424571 9 1 0 -0.424571 -1.683455 1.683455 10 6 0 -1.048738 1.048738 -1.048738 11 1 0 -0.424571 1.683455 -1.683455 12 1 0 -1.683455 0.424571 -1.683455 13 1 0 -1.683455 1.683455 -0.424571 14 6 0 1.048738 -1.048738 -1.048738 15 1 0 1.683455 -0.424571 -1.683455 16 1 0 1.683455 -1.683455 -0.424571 17 1 0 0.424571 -1.683455 -1.683455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816467 0.000000 3 H 2.418326 1.093305 0.000000 4 H 2.418326 1.093305 1.780331 0.000000 5 H 2.418326 1.093305 1.780331 1.780331 0.000000 6 C 1.816467 2.966279 3.913993 3.168341 3.168341 7 H 2.418326 3.168341 4.167091 2.981199 3.472337 8 H 2.418326 3.913993 4.761530 4.167091 4.167091 9 H 2.418326 3.168341 4.167091 3.472337 2.981199 10 C 1.816467 2.966279 3.168341 3.168341 3.913993 11 H 2.418326 3.168341 2.981199 3.472337 4.167091 12 H 2.418326 3.913993 4.167091 4.167091 4.761530 13 H 2.418326 3.168341 3.472337 2.981199 4.167091 14 C 1.816467 2.966279 3.168341 3.913993 3.168341 15 H 2.418326 3.168341 2.981199 4.167091 3.472337 16 H 2.418326 3.168341 3.472337 4.167091 2.981199 17 H 2.418326 3.913993 4.167091 4.761530 4.167091 6 7 8 9 10 6 C 0.000000 7 H 1.093305 0.000000 8 H 1.093305 1.780331 0.000000 9 H 1.093305 1.780331 1.780331 0.000000 10 C 2.966279 3.168341 3.168341 3.913993 0.000000 11 H 3.913993 4.167091 4.167091 4.761530 1.093305 12 H 3.168341 3.472337 2.981199 4.167091 1.093305 13 H 3.168341 2.981199 3.472337 4.167091 1.093305 14 C 2.966279 3.913993 3.168341 3.168341 2.966279 15 H 3.913993 4.761530 4.167091 4.167091 3.168341 16 H 3.168341 4.167091 3.472337 2.981199 3.913993 17 H 3.168341 4.167091 2.981199 3.472337 3.168341 11 12 13 14 15 11 H 0.000000 12 H 1.780331 0.000000 13 H 1.780331 1.780331 0.000000 14 C 3.168341 3.168341 3.913993 0.000000 15 H 2.981199 3.472337 4.167091 1.093305 0.000000 16 H 4.167091 4.167091 4.761530 1.093305 1.780331 17 H 3.472337 2.981199 4.167091 1.093305 1.780331 16 17 16 H 0.000000 17 H 1.780331 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.048738 1.048738 1.048738 3 1 0 1.683455 1.683455 0.424571 4 1 0 0.424571 1.683455 1.683455 5 1 0 1.683455 0.424571 1.683455 6 6 0 -1.048738 -1.048738 1.048738 7 1 0 -1.683455 -0.424571 1.683455 8 1 0 -1.683455 -1.683455 0.424571 9 1 0 -0.424571 -1.683455 1.683455 10 6 0 -1.048738 1.048738 -1.048738 11 1 0 -0.424571 1.683455 -1.683455 12 1 0 -1.683455 0.424571 -1.683455 13 1 0 -1.683455 1.683455 -0.424571 14 6 0 1.048738 -1.048738 -1.048738 15 1 0 1.683455 -0.424571 -1.683455 16 1 0 1.683455 -1.683455 -0.424571 17 1 0 0.424571 -1.683455 -1.683455 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3087913 3.3087913 3.3087913 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 262.6721975529 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=59284081. 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) = -500.827172399 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 0.10543799D+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= 3.19D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.63D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.75D-04 4.23D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.96D-06 4.90D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.04D-08 2.69D-05. 11 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.41D-11 1.94D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.67D-13 8.68D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 60.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34281 -10.37614 -10.37614 -10.37614 -10.37613 Alpha occ. eigenvalues -- -6.80823 -4.96977 -4.96977 -4.96977 -0.99274 Alpha occ. eigenvalues -- -0.89085 -0.89085 -0.89085 -0.73299 -0.63376 Alpha occ. eigenvalues -- -0.63376 -0.63376 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57877 -0.57877 -0.53927 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11009 -0.11009 -0.11009 -0.10156 -0.05103 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03827 -0.03827 -0.03827 Alpha virt. eigenvalues -- 0.00635 0.00635 0.00635 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19724 0.19724 0.19724 0.24758 Alpha virt. eigenvalues -- 0.24758 0.29672 0.43575 0.43575 0.43575 Alpha virt. eigenvalues -- 0.46735 0.46735 0.46735 0.47396 0.56971 Alpha virt. eigenvalues -- 0.56971 0.57689 0.57689 0.57689 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68545 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71104 0.71615 0.71615 0.71615 0.74108 Alpha virt. eigenvalues -- 0.74108 0.81613 0.81613 0.81613 1.09573 Alpha virt. eigenvalues -- 1.09573 1.09573 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23831 1.30725 1.30725 1.50576 1.50576 Alpha virt. eigenvalues -- 1.50576 1.75107 1.85228 1.85228 1.85228 Alpha virt. eigenvalues -- 1.85326 1.87424 1.87424 1.88000 1.88000 Alpha virt. eigenvalues -- 1.88000 1.93267 1.93267 1.93267 1.96536 Alpha virt. eigenvalues -- 1.96536 1.96536 2.14686 2.14686 2.14686 Alpha virt. eigenvalues -- 2.19112 2.19112 2.19112 2.19414 2.19414 Alpha virt. eigenvalues -- 2.41951 2.47496 2.47496 2.47496 2.61134 Alpha virt. eigenvalues -- 2.61134 2.65365 2.65365 2.65365 2.67384 Alpha virt. eigenvalues -- 2.67384 2.67384 2.95824 3.00653 3.00653 Alpha virt. eigenvalues -- 3.00653 3.22455 3.22455 3.22455 3.24329 Alpha virt. eigenvalues -- 3.24329 3.25153 3.25153 3.25153 3.34987 Alpha virt. eigenvalues -- 4.26249 4.27343 4.27343 4.27343 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34281 -10.37614 -10.37614 -10.37614 -10.37613 1 1 P 1S 0.99624 0.00000 0.00000 0.00000 -0.00002 2 2S 0.01418 0.00000 0.00000 0.00000 -0.00033 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02733 0.00000 0.00000 0.00000 -0.00111 7 3PX 0.00000 0.00051 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00051 0.00000 9 3PZ 0.00000 0.00000 0.00051 0.00000 0.00000 10 4S 0.00415 0.00000 0.00000 0.00000 0.01585 11 4PX 0.00000 0.00264 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00264 0.00000 13 4PZ 0.00000 0.00000 0.00264 0.00000 0.00000 14 5XX 0.00945 0.00000 0.00000 0.00000 -0.00022 15 5YY 0.00945 0.00000 0.00000 0.00000 -0.00022 16 5ZZ 0.00945 0.00000 0.00000 0.00000 -0.00022 17 5XY 0.00000 0.00000 0.00005 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00005 0.00000 19 5YZ 0.00000 0.00005 0.00000 0.00000 0.00000 20 2 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 21 2S 0.00007 0.02504 0.02504 0.02504 0.02531 22 2PX -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 23 2PY -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 24 2PZ -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 25 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 26 3PX 0.00004 0.00047 0.00027 0.00027 0.00135 27 3PY 0.00004 0.00027 0.00027 0.00047 0.00135 28 3PZ 0.00004 0.00027 0.00047 0.00027 0.00135 29 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 30 4YY -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 31 4ZZ -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 32 4XY -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 33 4XZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 34 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 35 3 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 36 2S -0.00033 0.00082 0.00157 0.00082 0.00047 37 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 38 3PY 0.00003 0.00009 0.00001 0.00006 0.00008 39 3PZ -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 40 4 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 41 2S -0.00033 0.00157 0.00082 0.00082 0.00047 42 3PX -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 43 3PY 0.00003 0.00001 0.00009 0.00006 0.00008 44 3PZ 0.00003 0.00001 0.00006 0.00009 0.00008 45 5 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 46 2S -0.00033 0.00082 0.00082 0.00157 0.00047 47 3PX 0.00003 0.00006 0.00009 0.00001 0.00008 48 3PY -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 49 3PZ 0.00003 0.00009 0.00006 0.00001 0.00008 50 6 C 1S 0.00000 -0.49646 0.49646 -0.49646 0.49650 51 2S 0.00007 -0.02504 0.02504 -0.02504 0.02531 52 2PX 0.00005 -0.00016 0.00011 -0.00011 0.00011 53 2PY 0.00005 -0.00011 0.00011 -0.00016 0.00011 54 2PZ -0.00005 0.00011 -0.00016 0.00011 -0.00011 55 3S 0.00069 0.00776 -0.00776 0.00776 -0.00964 56 3PX -0.00004 0.00047 -0.00027 0.00027 -0.00135 57 3PY -0.00004 0.00027 -0.00027 0.00047 -0.00135 58 3PZ 0.00004 -0.00027 0.00047 -0.00027 0.00135 59 4XX -0.00004 0.00447 -0.00453 0.00453 -0.00452 60 4YY -0.00004 0.00453 -0.00453 0.00447 -0.00452 61 4ZZ -0.00004 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-0.01113 31 4ZZ -0.01113 32 4XY 0.00731 33 4XZ 0.00731 34 4YZ 0.00731 35 3 H 1S 0.51537 36 2S 0.27858 37 3PX 0.00442 38 3PY 0.00442 39 3PZ 0.00399 40 4 H 1S 0.51537 41 2S 0.27858 42 3PX 0.00399 43 3PY 0.00442 44 3PZ 0.00442 45 5 H 1S 0.51537 46 2S 0.27858 47 3PX 0.00442 48 3PY 0.00399 49 3PZ 0.00442 50 6 C 1S 1.99197 51 2S 0.68071 52 2PX 0.71153 53 2PY 0.71153 54 2PZ 0.71153 55 3S 0.69081 56 3PX 0.34137 57 3PY 0.34137 58 3PZ 0.34137 59 4XX -0.01113 60 4YY -0.01113 61 4ZZ -0.01113 62 4XY 0.00731 63 4XZ 0.00731 64 4YZ 0.00731 65 7 H 1S 0.51537 66 2S 0.27858 67 3PX 0.00442 68 3PY 0.00399 69 3PZ 0.00442 70 8 H 1S 0.51537 71 2S 0.27858 72 3PX 0.00442 73 3PY 0.00442 74 3PZ 0.00399 75 9 H 1S 0.51537 76 2S 0.27858 77 3PX 0.00399 78 3PY 0.00442 79 3PZ 0.00442 80 10 C 1S 1.99197 81 2S 0.68071 82 2PX 0.71153 83 2PY 0.71153 84 2PZ 0.71153 85 3S 0.69081 86 3PX 0.34137 87 3PY 0.34137 88 3PZ 0.34137 89 4XX -0.01113 90 4YY -0.01113 91 4ZZ -0.01113 92 4XY 0.00731 93 4XZ 0.00731 94 4YZ 0.00731 95 11 H 1S 0.51537 96 2S 0.27858 97 3PX 0.00399 98 3PY 0.00442 99 3PZ 0.00442 100 12 H 1S 0.51537 101 2S 0.27858 102 3PX 0.00442 103 3PY 0.00399 104 3PZ 0.00442 105 13 H 1S 0.51537 106 2S 0.27858 107 3PX 0.00442 108 3PY 0.00442 109 3PZ 0.00399 110 14 C 1S 1.99197 111 2S 0.68071 112 2PX 0.71153 113 2PY 0.71153 114 2PZ 0.71153 115 3S 0.69081 116 3PX 0.34137 117 3PY 0.34137 118 3PZ 0.34137 119 4XX -0.01113 120 4YY -0.01113 121 4ZZ -0.01113 122 4XY 0.00731 123 4XZ 0.00731 124 4YZ 0.00731 125 15 H 1S 0.51537 126 2S 0.27858 127 3PX 0.00442 128 3PY 0.00399 129 3PZ 0.00442 130 16 H 1S 0.51537 131 2S 0.27858 132 3PX 0.00442 133 3PY 0.00442 134 3PZ 0.00399 135 17 H 1S 0.51537 136 2S 0.27858 137 3PX 0.00399 138 3PY 0.00442 139 3PZ 0.00442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.152404 0.345221 -0.021463 -0.021463 -0.021463 0.345221 2 C 0.345221 5.135513 0.377513 0.377513 0.377513 -0.032256 3 H -0.021463 0.377513 0.484075 -0.016357 -0.016357 0.001668 4 H -0.021463 0.377513 -0.016357 0.484075 -0.016357 -0.001795 5 H -0.021463 0.377513 -0.016357 -0.016357 0.484075 -0.001795 6 C 0.345221 -0.032256 0.001668 -0.001795 -0.001795 5.135513 7 H -0.021463 -0.001795 0.000006 0.000786 -0.000137 0.377513 8 H -0.021463 0.001668 -0.000029 0.000006 0.000006 0.377513 9 H -0.021463 -0.001795 0.000006 -0.000137 0.000786 0.377513 10 C 0.345221 -0.032256 -0.001795 -0.001795 0.001668 -0.032256 11 H -0.021463 -0.001795 0.000786 -0.000137 0.000006 0.001668 12 H -0.021463 0.001668 0.000006 0.000006 -0.000029 -0.001795 13 H -0.021463 -0.001795 -0.000137 0.000786 0.000006 -0.001795 14 C 0.345221 -0.032256 -0.001795 0.001668 -0.001795 -0.032256 15 H -0.021463 -0.001795 0.000786 0.000006 -0.000137 0.001668 16 H -0.021463 -0.001795 -0.000137 0.000006 0.000786 -0.001795 17 H -0.021463 0.001668 0.000006 -0.000029 0.000006 -0.001795 7 8 9 10 11 12 1 P -0.021463 -0.021463 -0.021463 0.345221 -0.021463 -0.021463 2 C -0.001795 0.001668 -0.001795 -0.032256 -0.001795 0.001668 3 H 0.000006 -0.000029 0.000006 -0.001795 0.000786 0.000006 4 H 0.000786 0.000006 -0.000137 -0.001795 -0.000137 0.000006 5 H -0.000137 0.000006 0.000786 0.001668 0.000006 -0.000029 6 C 0.377513 0.377513 0.377513 -0.032256 0.001668 -0.001795 7 H 0.484075 -0.016357 -0.016357 -0.001795 0.000006 -0.000137 8 H -0.016357 0.484075 -0.016357 -0.001795 0.000006 0.000786 9 H -0.016357 -0.016357 0.484075 0.001668 -0.000029 0.000006 10 C -0.001795 -0.001795 0.001668 5.135513 0.377513 0.377513 11 H 0.000006 0.000006 -0.000029 0.377513 0.484075 -0.016357 12 H -0.000137 0.000786 0.000006 0.377513 -0.016357 0.484075 13 H 0.000786 -0.000137 0.000006 0.377513 -0.016357 -0.016357 14 C 0.001668 -0.001795 -0.001795 -0.032256 -0.001795 -0.001795 15 H -0.000029 0.000006 0.000006 -0.001795 0.000786 -0.000137 16 H 0.000006 -0.000137 0.000786 0.001668 0.000006 0.000006 17 H 0.000006 0.000786 -0.000137 -0.001795 -0.000137 0.000786 13 14 15 16 17 1 P -0.021463 0.345221 -0.021463 -0.021463 -0.021463 2 C -0.001795 -0.032256 -0.001795 -0.001795 0.001668 3 H -0.000137 -0.001795 0.000786 -0.000137 0.000006 4 H 0.000786 0.001668 0.000006 0.000006 -0.000029 5 H 0.000006 -0.001795 -0.000137 0.000786 0.000006 6 C -0.001795 -0.032256 0.001668 -0.001795 -0.001795 7 H 0.000786 0.001668 -0.000029 0.000006 0.000006 8 H -0.000137 -0.001795 0.000006 -0.000137 0.000786 9 H 0.000006 -0.001795 0.000006 0.000786 -0.000137 10 C 0.377513 -0.032256 -0.001795 0.001668 -0.001795 11 H -0.016357 -0.001795 0.000786 0.000006 -0.000137 12 H -0.016357 -0.001795 -0.000137 0.000006 0.000786 13 H 0.484075 0.001668 0.000006 -0.000029 0.000006 14 C 0.001668 5.135513 0.377513 0.377513 0.377513 15 H 0.000006 0.377513 0.484075 -0.016357 -0.016357 16 H -0.000029 0.377513 -0.016357 0.484075 -0.016357 17 H 0.000006 0.377513 -0.016357 -0.016357 0.484075 Mulliken charges: 1 1 P 0.724266 2 C -0.510737 3 H 0.193223 4 H 0.193223 5 H 0.193223 6 C -0.510737 7 H 0.193223 8 H 0.193223 9 H 0.193223 10 C -0.510737 11 H 0.193223 12 H 0.193223 13 H 0.193223 14 C -0.510737 15 H 0.193223 16 H 0.193223 17 H 0.193223 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.724266 2 C 0.068934 6 C 0.068934 10 C 0.068934 14 C 0.068934 APT charges: 1 1 P 1.254672 2 C -0.269766 3 H 0.068699 4 H 0.068699 5 H 0.068699 6 C -0.269766 7 H 0.068699 8 H 0.068699 9 H 0.068699 10 C -0.269766 11 H 0.068699 12 H 0.068699 13 H 0.068699 14 C -0.269766 15 H 0.068699 16 H 0.068699 17 H 0.068699 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.254672 2 C -0.063668 6 C -0.063668 10 C -0.063668 14 C -0.063668 Electronic spatial extent (au): = 603.1376 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= -31.2637 YY= -31.2637 ZZ= -31.2637 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= 1.9829 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8666 YYYY= -246.8666 ZZZZ= -246.8666 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4032 XXZZ= -74.4032 YYZZ= -74.4032 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626721975529D+02 E-N=-1.693561411281D+03 KE= 4.978535582449D+02 Symmetry A KE= 2.853337676722D+02 Symmetry B1 KE= 7.083993019089D+01 Symmetry B2 KE= 7.083993019089D+01 Symmetry B3 KE= 7.083993019089D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342807 106.043707 2 (T2)--O -10.376139 15.881645 3 (T2)--O -10.376139 15.881645 4 (T2)--O -10.376139 15.881645 5 (A1)--O -10.376134 15.882453 6 (A1)--O -6.808225 15.682450 7 (T2)--O -4.969768 14.704868 8 (T2)--O -4.969768 14.704868 9 (T2)--O -4.969768 14.704868 10 (A1)--O -0.992743 1.499295 11 (T2)--O -0.890849 1.374154 12 (T2)--O -0.890849 1.374154 13 (T2)--O -0.890849 1.374154 14 (A1)--O -0.732993 1.627690 15 (T2)--O -0.633755 1.029683 16 (T2)--O -0.633755 1.029683 17 (T2)--O -0.633755 1.029683 18 (E)--O -0.602270 0.965645 19 (E)--O -0.602270 0.965645 20 (T1)--O -0.578770 1.048139 21 (T1)--O -0.578770 1.048139 22 (T1)--O -0.578770 1.048139 23 (T2)--O -0.539270 1.381477 24 (T2)--O -0.539270 1.381477 25 (T2)--O -0.539270 1.381477 26 (T2)--V -0.110092 1.504234 27 (T2)--V -0.110092 1.504234 28 (T2)--V -0.110092 1.504234 29 (A1)--V -0.101560 0.893109 30 (A1)--V -0.051030 2.726249 31 (E)--V -0.041287 0.829314 32 (E)--V -0.041287 0.829314 33 (T2)--V -0.038266 0.862868 34 (T2)--V -0.038266 0.862868 35 (T2)--V -0.038266 0.862868 36 (T2)--V 0.006352 1.143479 37 (T2)--V 0.006352 1.143479 38 (T2)--V 0.006352 1.143479 39 (T1)--V 0.025568 1.012210 40 (T1)--V 0.025568 1.012210 41 (T1)--V 0.025568 1.012210 42 (T2)--V 0.197238 1.952214 43 (T2)--V 0.197238 1.952214 44 (T2)--V 0.197238 1.952214 45 (E)--V 0.247576 1.735115 46 (E)--V 0.247576 1.735115 47 (A1)--V 0.296715 1.650477 48 (T2)--V 0.435751 1.925277 49 (T2)--V 0.435751 1.925277 50 (T2)--V 0.435751 1.925277 51 (T2)--V 0.467352 1.878329 52 (T2)--V 0.467352 1.878329 53 (T2)--V 0.467352 1.878329 54 (A1)--V 0.473958 1.859635 55 (E)--V 0.569712 1.890953 56 (E)--V 0.569712 1.890953 57 (T1)--V 0.576890 1.779484 58 (T1)--V 0.576890 1.779484 59 (T1)--V 0.576890 1.779484 60 (T2)--V 0.685455 2.265019 61 (T2)--V 0.685455 2.265019 62 (T2)--V 0.685455 2.265019 63 (T1)--V 0.697377 2.477485 64 (T1)--V 0.697377 2.477485 65 (T1)--V 0.697377 2.477485 66 (A1)--V 0.711038 2.552011 67 (T2)--V 0.716155 2.657744 68 (T2)--V 0.716155 2.657744 69 (T2)--V 0.716155 2.657744 70 (E)--V 0.741081 2.422154 71 (E)--V 0.741081 2.422154 72 (T2)--V 0.816134 2.752561 73 (T2)--V 0.816134 2.752561 74 (T2)--V 0.816134 2.752561 75 (T2)--V 1.095730 2.254714 76 (T2)--V 1.095730 2.254714 77 (T2)--V 1.095730 2.254714 78 (T1)--V 1.228262 2.454553 79 (T1)--V 1.228262 2.454553 80 (T1)--V 1.228262 2.454553 81 (A1)--V 1.238306 2.314798 82 (E)--V 1.307251 2.554039 83 (E)--V 1.307251 2.554039 84 (T2)--V 1.505760 2.729346 85 (T2)--V 1.505760 2.729346 86 (T2)--V 1.505760 2.729346 87 (A1)--V 1.751069 3.728139 88 (T1)--V 1.852284 2.841517 89 (T1)--V 1.852284 2.841517 90 (T1)--V 1.852284 2.841517 91 (A2)--V 1.853264 2.835584 92 (E)--V 1.874242 3.113328 93 (E)--V 1.874242 3.113328 94 (T2)--V 1.879996 3.197062 95 (T2)--V 1.879996 3.197062 96 (T2)--V 1.879996 3.197062 97 (T1)--V 1.932672 3.277122 98 (T1)--V 1.932672 3.277122 99 (T1)--V 1.932672 3.277122 100 (T2)--V 1.965361 3.591617 101 (T2)--V 1.965361 3.591617 102 (T2)--V 1.965361 3.591617 103 (T1)--V 2.146857 3.208692 104 (T1)--V 2.146857 3.208692 105 (T1)--V 2.146857 3.208692 106 (T2)--V 2.191123 3.327993 107 (T2)--V 2.191123 3.327993 108 (T2)--V 2.191123 3.327993 109 (E)--V 2.194137 3.379259 110 (E)--V 2.194137 3.379259 111 (A1)--V 2.419512 3.507007 112 (T2)--V 2.474956 3.540275 113 (T2)--V 2.474956 3.540275 114 (T2)--V 2.474956 3.540275 115 (E)--V 2.611341 3.783926 116 (E)--V 2.611341 3.783926 117 (T1)--V 2.653649 3.780570 118 (T1)--V 2.653649 3.780570 119 (T1)--V 2.653649 3.780570 120 (T2)--V 2.673839 3.825332 121 (T2)--V 2.673839 3.825332 122 (T2)--V 2.673839 3.825332 123 (A1)--V 2.958243 5.191206 124 (T2)--V 3.006532 4.925752 125 (T2)--V 3.006532 4.925752 126 (T2)--V 3.006532 4.925752 127 (T2)--V 3.224552 5.073223 128 (T2)--V 3.224552 5.073223 129 (T2)--V 3.224552 5.073223 130 (E)--V 3.243287 5.076072 131 (E)--V 3.243287 5.076072 132 (T1)--V 3.251532 5.055211 133 (T1)--V 3.251532 5.055211 134 (T1)--V 3.251532 5.055211 135 (A1)--V 3.349865 10.516486 136 (A1)--V 4.262485 9.986715 137 (T2)--V 4.273430 10.005063 138 (T2)--V 4.273430 10.005063 139 (T2)--V 4.273430 10.005063 Total kinetic energy from orbitals= 4.978535582449D+02 Exact polarizability: 60.529 0.000 60.529 0.000 0.000 60.529 Approx polarizability: 83.305 0.000 83.305 0.000 0.000 83.305 ******************************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]+ optiimzation Storage needed: 58986 in NPA, 78009 in NBO ( 917502385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.49168 2 P 1 S Cor( 2S) 1.99865 -7.46642 3 P 1 S Val( 3S) 1.03696 -0.56889 4 P 1 S Ryd( 4S) 0.00204 0.50112 5 P 1 S Ryd( 5S) 0.00000 3.25266 6 P 1 px Cor( 2p) 1.99983 -4.96015 7 P 1 px Val( 3p) 0.75053 -0.24750 8 P 1 px Ryd( 4p) 0.00056 0.22889 9 P 1 py Cor( 2p) 1.99983 -4.96015 10 P 1 py Val( 3p) 0.75053 -0.24750 11 P 1 py Ryd( 4p) 0.00056 0.22889 12 P 1 pz Cor( 2p) 1.99983 -4.96015 13 P 1 pz Val( 3p) 0.75053 -0.24750 14 P 1 pz Ryd( 4p) 0.00056 0.22889 15 P 1 dxy Ryd( 3d) 0.01133 0.87833 16 P 1 dxz Ryd( 3d) 0.01133 0.87833 17 P 1 dyz Ryd( 3d) 0.01133 0.87833 18 P 1 dx2y2 Ryd( 3d) 0.00449 0.65131 19 P 1 dz2 Ryd( 3d) 0.00449 0.65131 20 C 2 S Cor( 1S) 1.99942 -10.25529 21 C 2 S Val( 2S) 1.20599 -0.52901 22 C 2 S Ryd( 3S) 0.00142 1.00828 23 C 2 S Ryd( 4S) 0.00001 4.10823 24 C 2 px Val( 2p) 1.28197 -0.31706 25 C 2 px Ryd( 3p) 0.00146 0.48997 26 C 2 py Val( 2p) 1.28197 -0.31706 27 C 2 py Ryd( 3p) 0.00146 0.48997 28 C 2 pz Val( 2p) 1.28197 -0.31706 29 C 2 pz Ryd( 3p) 0.00146 0.48997 30 C 2 dxy Ryd( 3d) 0.00094 2.23935 31 C 2 dxz Ryd( 3d) 0.00094 2.23935 32 C 2 dyz Ryd( 3d) 0.00094 2.23935 33 C 2 dx2y2 Ryd( 3d) 0.00010 1.75462 34 C 2 dz2 Ryd( 3d) 0.00010 1.75462 35 H 3 S Val( 1S) 0.70113 -0.07625 36 H 3 S Ryd( 2S) 0.00056 0.49629 37 H 3 px Ryd( 2p) 0.00017 2.37131 38 H 3 py Ryd( 2p) 0.00017 2.37131 39 H 3 pz Ryd( 2p) 0.00014 2.35315 40 H 4 S Val( 1S) 0.70113 -0.07625 41 H 4 S Ryd( 2S) 0.00056 0.49629 42 H 4 px Ryd( 2p) 0.00014 2.35315 43 H 4 py Ryd( 2p) 0.00017 2.37131 44 H 4 pz Ryd( 2p) 0.00017 2.37131 45 H 5 S Val( 1S) 0.70113 -0.07625 46 H 5 S Ryd( 2S) 0.00056 0.49629 47 H 5 px Ryd( 2p) 0.00017 2.37131 48 H 5 py Ryd( 2p) 0.00014 2.35315 49 H 5 pz Ryd( 2p) 0.00017 2.37131 50 C 6 S Cor( 1S) 1.99942 -10.25529 51 C 6 S Val( 2S) 1.20599 -0.52901 52 C 6 S Ryd( 3S) 0.00142 1.00828 53 C 6 S Ryd( 4S) 0.00001 4.10823 54 C 6 px Val( 2p) 1.28197 -0.31706 55 C 6 px Ryd( 3p) 0.00146 0.48997 56 C 6 py Val( 2p) 1.28197 -0.31706 57 C 6 py Ryd( 3p) 0.00146 0.48997 58 C 6 pz Val( 2p) 1.28197 -0.31706 59 C 6 pz Ryd( 3p) 0.00146 0.48997 60 C 6 dxy Ryd( 3d) 0.00094 2.23935 61 C 6 dxz Ryd( 3d) 0.00094 2.23935 62 C 6 dyz Ryd( 3d) 0.00094 2.23935 63 C 6 dx2y2 Ryd( 3d) 0.00010 1.75462 64 C 6 dz2 Ryd( 3d) 0.00010 1.75462 65 H 7 S Val( 1S) 0.70113 -0.07625 66 H 7 S Ryd( 2S) 0.00056 0.49629 67 H 7 px Ryd( 2p) 0.00017 2.37131 68 H 7 py Ryd( 2p) 0.00014 2.35315 69 H 7 pz Ryd( 2p) 0.00017 2.37131 70 H 8 S Val( 1S) 0.70113 -0.07625 71 H 8 S Ryd( 2S) 0.00056 0.49629 72 H 8 px Ryd( 2p) 0.00017 2.37131 73 H 8 py Ryd( 2p) 0.00017 2.37131 74 H 8 pz Ryd( 2p) 0.00014 2.35315 75 H 9 S Val( 1S) 0.70113 -0.07625 76 H 9 S Ryd( 2S) 0.00056 0.49629 77 H 9 px Ryd( 2p) 0.00014 2.35315 78 H 9 py Ryd( 2p) 0.00017 2.37131 79 H 9 pz Ryd( 2p) 0.00017 2.37131 80 C 10 S Cor( 1S) 1.99942 -10.25529 81 C 10 S Val( 2S) 1.20599 -0.52901 82 C 10 S Ryd( 3S) 0.00142 1.00828 83 C 10 S Ryd( 4S) 0.00001 4.10823 84 C 10 px Val( 2p) 1.28197 -0.31706 85 C 10 px Ryd( 3p) 0.00146 0.48997 86 C 10 py Val( 2p) 1.28197 -0.31706 87 C 10 py Ryd( 3p) 0.00146 0.48997 88 C 10 pz Val( 2p) 1.28197 -0.31706 89 C 10 pz Ryd( 3p) 0.00146 0.48997 90 C 10 dxy Ryd( 3d) 0.00094 2.23935 91 C 10 dxz Ryd( 3d) 0.00094 2.23935 92 C 10 dyz Ryd( 3d) 0.00094 2.23935 93 C 10 dx2y2 Ryd( 3d) 0.00010 1.75462 94 C 10 dz2 Ryd( 3d) 0.00010 1.75462 95 H 11 S Val( 1S) 0.70113 -0.07625 96 H 11 S Ryd( 2S) 0.00056 0.49629 97 H 11 px Ryd( 2p) 0.00014 2.35315 98 H 11 py Ryd( 2p) 0.00017 2.37131 99 H 11 pz Ryd( 2p) 0.00017 2.37131 100 H 12 S Val( 1S) 0.70113 -0.07625 101 H 12 S Ryd( 2S) 0.00056 0.49629 102 H 12 px Ryd( 2p) 0.00017 2.37131 103 H 12 py Ryd( 2p) 0.00014 2.35315 104 H 12 pz Ryd( 2p) 0.00017 2.37131 105 H 13 S Val( 1S) 0.70113 -0.07625 106 H 13 S Ryd( 2S) 0.00056 0.49629 107 H 13 px Ryd( 2p) 0.00017 2.37131 108 H 13 py Ryd( 2p) 0.00017 2.37131 109 H 13 pz Ryd( 2p) 0.00014 2.35315 110 C 14 S Cor( 1S) 1.99942 -10.25529 111 C 14 S Val( 2S) 1.20599 -0.52901 112 C 14 S Ryd( 3S) 0.00142 1.00828 113 C 14 S Ryd( 4S) 0.00001 4.10823 114 C 14 px Val( 2p) 1.28197 -0.31706 115 C 14 px Ryd( 3p) 0.00146 0.48997 116 C 14 py Val( 2p) 1.28197 -0.31706 117 C 14 py Ryd( 3p) 0.00146 0.48997 118 C 14 pz Val( 2p) 1.28197 -0.31706 119 C 14 pz Ryd( 3p) 0.00146 0.48997 120 C 14 dxy Ryd( 3d) 0.00094 2.23935 121 C 14 dxz Ryd( 3d) 0.00094 2.23935 122 C 14 dyz Ryd( 3d) 0.00094 2.23935 123 C 14 dx2y2 Ryd( 3d) 0.00010 1.75462 124 C 14 dz2 Ryd( 3d) 0.00010 1.75462 125 H 15 S Val( 1S) 0.70113 -0.07625 126 H 15 S Ryd( 2S) 0.00056 0.49629 127 H 15 px Ryd( 2p) 0.00017 2.37131 128 H 15 py Ryd( 2p) 0.00014 2.35315 129 H 15 pz Ryd( 2p) 0.00017 2.37131 130 H 16 S Val( 1S) 0.70113 -0.07625 131 H 16 S Ryd( 2S) 0.00056 0.49629 132 H 16 px Ryd( 2p) 0.00017 2.37131 133 H 16 py Ryd( 2p) 0.00017 2.37131 134 H 16 pz Ryd( 2p) 0.00014 2.35315 135 H 17 S Val( 1S) 0.70113 -0.07625 136 H 17 S Ryd( 2S) 0.00056 0.49629 137 H 17 px Ryd( 2p) 0.00014 2.35315 138 H 17 py Ryd( 2p) 0.00017 2.37131 139 H 17 pz Ryd( 2p) 0.00017 2.37131 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.66665 9.99814 3.28855 0.04666 13.33335 C 2 -1.06013 1.99942 5.05189 0.00882 7.06013 H 3 0.29782 0.00000 0.70113 0.00104 0.70218 H 4 0.29782 0.00000 0.70113 0.00104 0.70218 H 5 0.29782 0.00000 0.70113 0.00104 0.70218 C 6 -1.06013 1.99942 5.05189 0.00882 7.06013 H 7 0.29782 0.00000 0.70113 0.00104 0.70218 H 8 0.29782 0.00000 0.70113 0.00104 0.70218 H 9 0.29782 0.00000 0.70113 0.00104 0.70218 C 10 -1.06013 1.99942 5.05189 0.00882 7.06013 H 11 0.29782 0.00000 0.70113 0.00104 0.70218 H 12 0.29782 0.00000 0.70113 0.00104 0.70218 H 13 0.29782 0.00000 0.70113 0.00104 0.70218 C 14 -1.06013 1.99942 5.05189 0.00882 7.06013 H 15 0.29782 0.00000 0.70113 0.00104 0.70218 H 16 0.29782 0.00000 0.70113 0.00104 0.70218 H 17 0.29782 0.00000 0.70113 0.00104 0.70218 ======================================================================= * Total * 1.00000 17.99581 31.90970 0.09449 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90970 ( 99.7178% of 32) Natural Minimal Basis 49.90551 ( 99.8110% of 50) Natural Rydberg Basis 0.09449 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.04)3p( 2.25)3d( 0.04) C 2 [core]2S( 1.21)2p( 3.85) H 3 1S( 0.70) H 4 1S( 0.70) H 5 1S( 0.70) C 6 [core]2S( 1.21)2p( 3.85) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) C 10 [core]2S( 1.21)2p( 3.85) H 11 1S( 0.70) H 12 1S( 0.70) H 13 1S( 0.70) C 14 [core]2S( 1.21)2p( 3.85) H 15 1S( 0.70) H 16 1S( 0.70) H 17 1S( 0.70) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72320 0.27680 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72740 ( 99.148% of 32) ================== ============================ Total Lewis 49.72320 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22649 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27680 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98031) BD ( 1) P 1 - C 2 ( 40.43%) 0.6359* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 2 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.4989 0.0092 -0.4989 0.0092 -0.4989 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 2. (1.98031) BD ( 1) P 1 - C 6 ( 40.43%) 0.6359* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.4989 -0.0092 0.4989 -0.0092 -0.4989 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 3. (1.98031) BD ( 1) P 1 - C 10 ( 40.43%) 0.6359* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 10 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.4989 -0.0092 -0.4989 0.0092 0.4989 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 4. (1.98031) BD ( 1) P 1 - C 14 ( 40.43%) 0.6359* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 ( 59.57%) 0.7718* C 14 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.4989 0.0092 0.4989 -0.0092 0.4989 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 5. (1.98385) BD ( 1) C 2 - H 3 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 0.5005 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 6. (1.98385) BD ( 1) C 2 - H 4 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 7. (1.98385) BD ( 1) C 2 - H 5 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 -0.4992 0.0144 0.5005 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 8. (1.98385) BD ( 1) C 6 - H 7 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 0.4992 -0.0144 0.5005 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 9. (1.98385) BD ( 1) C 6 - H 8 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 -0.5005 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 10. (1.98385) BD ( 1) C 6 - H 9 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 11. (1.98385) BD ( 1) C 10 - H 11 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 12. (1.98385) BD ( 1) C 10 - H 12 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 -0.4992 0.0144 -0.5005 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 13. (1.98385) BD ( 1) C 10 - H 13 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 0.5005 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 14. (1.98385) BD ( 1) C 14 - H 15 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 0.4992 -0.0144 -0.5005 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 15. (1.98385) BD ( 1) C 14 - H 16 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 -0.5005 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 16. (1.98385) BD ( 1) C 14 - H 17 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0029 ( 35.22%) 0.5934* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 17. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99865) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99983) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99983) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99983) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99942) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99942) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99942) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00546) RY*( 1) P 1 s( 0.00%)p 1.00( 2.60%)d37.44( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1216 0.9869 0.0000 0.0000 0.0000 0.0000 27. (0.00546) RY*( 2) P 1 s( 0.00%)p 1.00( 2.60%)d37.44( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1216 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 28. (0.00546) RY*( 3) P 1 s( 0.00%)p 1.00( 2.60%)d37.44( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 29. (0.00449) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 30. (0.00449) RY*( 5) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 31. (0.00204) RY*( 6) P 1 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (0.00048) RY*( 7) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.1211 0.0000 0.0000 0.0000 0.0000 33. (0.00048) RY*( 8) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 34. (0.00048) RY*( 9) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 0.0000 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00114) RY*( 1) C 2 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 0.0106 0.3466 0.0106 0.3466 0.0961 0.0961 0.0961 0.0000 0.0000 37. (0.00094) RY*( 2) C 2 s( 0.00%)p 1.00( 91.69%)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 0.1434 0.0021 38. (0.00094) RY*( 3) C 2 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 -0.1434 39. (0.00016) RY*( 4) C 2 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 0.0164 -0.4342 0.0164 -0.4342 0.0164 -0.4342 0.2580 0.2580 0.2580 0.0000 0.0000 40. (0.00001) RY*( 5) C 2 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 41. (0.00001) RY*( 6) C 2 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 42. (0.00001) RY*( 7) C 2 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 43. (0.00001) RY*( 8) C 2 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 44. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 45. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 1.93%)d50.84( 98.07%) 46. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.0989 -0.1671 47. (0.00007) RY*( 2) H 3 s( 4.57%)p20.87( 95.43%) 48. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 50. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1671 -0.0989 -0.0989 51. (0.00007) RY*( 2) H 4 s( 4.57%)p20.87( 95.43%) 52. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 54. (0.00059) RY*( 1) H 5 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.1671 -0.0989 55. (0.00007) RY*( 2) H 5 s( 4.57%)p20.87( 95.43%) 56. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 58. (0.00114) RY*( 1) C 6 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 -0.0106 -0.3466 0.0106 0.3466 0.0961 -0.0961 -0.0961 0.0000 0.0000 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.69%)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 -0.1434 -0.0021 60. (0.00094) RY*( 3) C 6 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 -0.1434 61. (0.00016) RY*( 4) C 6 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 -0.0164 0.4342 -0.0164 0.4342 0.0164 -0.4342 0.2580 -0.2580 -0.2580 0.0000 0.0000 62. (0.00001) RY*( 5) C 6 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 63. (0.00001) RY*( 6) C 6 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 64. (0.00001) RY*( 7) C 6 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 65. (0.00001) RY*( 8) C 6 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 66. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 67. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 1.93%)d50.84( 98.07%) 68. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.1671 -0.0989 69. (0.00007) RY*( 2) H 7 s( 4.57%)p20.87( 95.43%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.0989 -0.1671 73. (0.00007) RY*( 2) H 8 s( 4.57%)p20.87( 95.43%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00059) RY*( 1) H 9 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1671 0.0989 -0.0989 77. (0.00007) RY*( 2) H 9 s( 4.57%)p20.87( 95.43%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00114) RY*( 1) C 10 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3466 0.0106 0.3466 -0.0106 -0.3466 -0.0961 0.0961 -0.0961 0.0000 0.0000 81. (0.00094) RY*( 2) C 10 s( 0.00%)p 1.00( 91.69%)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 0.1434 0.0021 82. (0.00094) RY*( 3) C 10 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 0.1434 83. (0.00016) RY*( 4) C 10 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 -0.0164 0.4342 0.0164 -0.4342 -0.0164 0.4342 -0.2580 0.2580 -0.2580 0.0000 0.0000 84. (0.00001) RY*( 5) C 10 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 85. (0.00001) RY*( 6) C 10 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 86. (0.00001) RY*( 7) C 10 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 87. (0.00001) RY*( 8) C 10 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 88. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 89. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 1.93%)d50.84( 98.07%) 90. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1671 -0.0989 0.0989 91. (0.00007) RY*( 2) H 11 s( 4.57%)p20.87( 95.43%) 92. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 94. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.1671 0.0989 95. (0.00007) RY*( 2) H 12 s( 4.57%)p20.87( 95.43%) 96. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 98. (0.00059) RY*( 1) H 13 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.0989 0.1671 99. (0.00007) RY*( 2) H 13 s( 4.57%)p20.87( 95.43%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 102. (0.00114) RY*( 1) C 14 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3466 -0.0106 -0.3466 -0.0106 -0.3466 -0.0961 -0.0961 0.0961 0.0000 0.0000 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.69%)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 -0.1434 -0.0021 104. (0.00094) RY*( 3) C 14 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 0.1434 105. (0.00016) RY*( 4) C 14 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 0.0164 -0.4342 -0.0164 0.4342 -0.0164 0.4342 -0.2580 -0.2580 0.2580 0.0000 0.0000 106. (0.00001) RY*( 5) C 14 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 107. (0.00001) RY*( 6) C 14 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 108. (0.00001) RY*( 7) C 14 s( 5.17%)p 1.30( 6.71%)d17.06( 88.12%) 109. (0.00001) RY*( 8) C 14 s( 4.77%)p 1.40( 6.68%)d18.58( 88.56%) 110. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 111. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 1.93%)d50.84( 98.07%) 112. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.1671 0.0989 113. (0.00007) RY*( 2) H 15 s( 4.57%)p20.87( 95.43%) 114. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 116. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.0989 0.1671 117. (0.00007) RY*( 2) H 16 s( 4.57%)p20.87( 95.43%) 118. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00059) RY*( 1) H 17 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1671 0.0989 0.0989 121. (0.00007) RY*( 2) H 17 s( 4.57%)p20.87( 95.43%) 122. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 123. (0.00000) RY*( 4) H 17 s( 0.23%)p99.99( 99.77%) 124. (0.04345) BD*( 1) P 1 - C 2 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 ( 40.43%) -0.6359* C 2 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.4989 0.0092 -0.4989 0.0092 -0.4989 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 125. (0.04345) BD*( 1) P 1 - C 6 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 ( 40.43%) -0.6359* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.4989 -0.0092 0.4989 -0.0092 -0.4989 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 126. (0.04345) BD*( 1) P 1 - C 10 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 ( 40.43%) -0.6359* C 10 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.4989 -0.0092 -0.4989 0.0092 0.4989 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 127. (0.04345) BD*( 1) P 1 - C 14 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 ( 40.43%) -0.6359* C 14 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.4989 0.0092 0.4989 -0.0092 0.4989 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 128. (0.00439) BD*( 1) C 2 - H 3 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 -0.5005 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 129. (0.00439) BD*( 1) C 2 - H 4 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 130. (0.00439) BD*( 1) C 2 - H 5 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 0.4992 -0.0144 -0.5005 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 131. (0.00439) BD*( 1) C 6 - H 7 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 -0.4992 0.0144 -0.5005 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 132. (0.00439) BD*( 1) C 6 - H 8 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 0.5005 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 133. (0.00439) BD*( 1) C 6 - H 9 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 134. (0.00439) BD*( 1) C 10 - H 11 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 135. (0.00439) BD*( 1) C 10 - H 12 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 0.4992 -0.0144 0.5005 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 136. (0.00439) BD*( 1) C 10 - H 13 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 -0.5005 -0.0117 -0.4992 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 137. (0.00439) BD*( 1) C 14 - H 15 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 -0.4992 0.0144 0.5005 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 138. (0.00439) BD*( 1) C 14 - H 16 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 0.5005 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 139. (0.00439) BD*( 1) C 14 - H 17 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0029 ( 64.78%) -0.8049* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. BD ( 1) C 2 - H 3 124.8 45.0 123.8 45.0 1.0 -- -- -- 6. BD ( 1) C 2 - H 4 54.5 134.5 54.0 133.4 1.0 -- -- -- 7. BD ( 1) C 2 - H 5 54.5 315.5 54.0 316.6 1.0 -- -- -- 8. BD ( 1) C 6 - H 7 54.5 135.5 54.0 136.6 1.0 -- -- -- 9. BD ( 1) C 6 - H 8 124.8 225.0 123.8 225.0 1.0 -- -- -- 10. BD ( 1) C 6 - H 9 54.5 314.5 54.0 313.4 1.0 -- -- -- 11. BD ( 1) C 10 - H 11 125.5 45.5 126.0 46.6 1.0 -- -- -- 12. BD ( 1) C 10 - H 12 125.5 224.5 126.0 223.4 1.0 -- -- -- 13. BD ( 1) C 10 - H 13 55.2 135.0 56.2 135.0 1.0 -- -- -- 14. BD ( 1) C 14 - H 15 125.5 44.5 126.0 43.4 1.0 -- -- -- 15. BD ( 1) C 14 - H 16 55.2 315.0 56.2 315.0 1.0 -- -- -- 16. BD ( 1) C 14 - H 17 125.5 225.5 126.0 226.6 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - C 2 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /132. BD*( 1) C 6 - H 8 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /135. BD*( 1) C 10 - H 12 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /139. BD*( 1) C 14 - H 17 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /128. BD*( 1) C 2 - H 3 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /134. BD*( 1) C 10 - H 11 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /137. BD*( 1) C 14 - H 15 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /130. BD*( 1) C 2 - H 5 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /133. BD*( 1) C 6 - H 9 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /138. BD*( 1) C 14 - H 16 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /129. BD*( 1) C 2 - H 4 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /131. BD*( 1) C 6 - H 7 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /136. BD*( 1) C 10 - H 13 1.20 1.06 0.032 5. BD ( 1) C 2 - H 3 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 6. BD ( 1) C 2 - H 4 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 7. BD ( 1) C 2 - H 5 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 8. BD ( 1) C 6 - H 7 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 9. BD ( 1) C 6 - H 8 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 10. BD ( 1) C 6 - H 9 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 11. BD ( 1) C 10 - H 11 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 12. BD ( 1) C 10 - H 12 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 13. BD ( 1) C 10 - H 13 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 14. BD ( 1) C 14 - H 15 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 15. BD ( 1) C 14 - H 16 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 16. BD ( 1) C 14 - H 17 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 18. CR ( 2) P 1 /124. BD*( 1) P 1 - C 2 0.70 7.50 0.066 18. CR ( 2) P 1 /125. BD*( 1) P 1 - C 6 0.70 7.50 0.066 18. CR ( 2) P 1 /126. BD*( 1) P 1 - C 10 0.70 7.50 0.066 18. CR ( 2) P 1 /127. BD*( 1) P 1 - C 14 0.70 7.50 0.066 22. CR ( 1) C 2 / 46. RY*( 1) H 3 0.56 10.82 0.069 22. CR ( 1) C 2 / 50. RY*( 1) H 4 0.56 10.82 0.069 22. CR ( 1) C 2 / 54. RY*( 1) H 5 0.56 10.82 0.069 23. CR ( 1) C 6 / 68. RY*( 1) H 7 0.56 10.82 0.069 23. CR ( 1) C 6 / 72. RY*( 1) H 8 0.56 10.82 0.069 23. CR ( 1) C 6 / 76. RY*( 1) H 9 0.56 10.82 0.069 24. CR ( 1) C 10 / 90. RY*( 1) H 11 0.56 10.82 0.069 24. CR ( 1) C 10 / 94. RY*( 1) H 12 0.56 10.82 0.069 24. CR ( 1) C 10 / 98. RY*( 1) H 13 0.56 10.82 0.069 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.56 10.82 0.069 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.56 10.82 0.069 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.56 10.82 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) P 1 - C 2 1.98031 -0.78611 125(g),126(g),127(g),132(v) 135(v),139(v) 2. BD ( 1) P 1 - C 6 1.98031 -0.78611 124(g),126(g),127(g),128(v) 134(v),137(v) 3. BD ( 1) P 1 - C 10 1.98031 -0.78611 124(g),125(g),127(g),130(v) 133(v),138(v) 4. BD ( 1) P 1 - C 14 1.98031 -0.78611 124(g),125(g),126(g),129(v) 131(v),136(v) 5. BD ( 1) C 2 - H 3 1.98385 -0.69148 125(v) 6. BD ( 1) C 2 - H 4 1.98385 -0.69148 127(v) 7. BD ( 1) C 2 - H 5 1.98385 -0.69148 126(v) 8. BD ( 1) C 6 - H 7 1.98385 -0.69148 127(v) 9. BD ( 1) C 6 - H 8 1.98385 -0.69148 124(v) 10. BD ( 1) C 6 - H 9 1.98385 -0.69148 126(v) 11. BD ( 1) C 10 - H 11 1.98385 -0.69148 125(v) 12. BD ( 1) C 10 - H 12 1.98385 -0.69148 124(v) 13. BD ( 1) C 10 - H 13 1.98385 -0.69148 127(v) 14. BD ( 1) C 14 - H 15 1.98385 -0.69148 125(v) 15. BD ( 1) C 14 - H 16 1.98385 -0.69148 126(v) 16. BD ( 1) C 14 - H 17 1.98385 -0.69148 124(v) 17. CR ( 1) P 1 2.00000 -76.49167 18. CR ( 2) P 1 1.99865 -7.46617 124(g),125(g),126(g),127(g) 19. CR ( 3) P 1 1.99983 -4.96015 20. CR ( 4) P 1 1.99983 -4.96015 21. CR ( 5) P 1 1.99983 -4.96015 22. CR ( 1) C 2 1.99942 -10.25528 46(v),50(v),54(v) 23. CR ( 1) C 6 1.99942 -10.25528 68(v),72(v),76(v) 24. CR ( 1) C 10 1.99942 -10.25528 90(v),94(v),98(v) 25. CR ( 1) C 14 1.99942 -10.25528 112(v),116(v),120(v) 26. RY*( 1) P 1 0.00546 0.85502 27. RY*( 2) P 1 0.00546 0.85502 28. RY*( 3) P 1 0.00546 0.85502 29. RY*( 4) P 1 0.00449 0.65131 30. RY*( 5) P 1 0.00449 0.65131 31. RY*( 6) P 1 0.00204 0.50085 32. RY*( 7) P 1 0.00048 0.22987 33. RY*( 8) P 1 0.00048 0.22987 34. RY*( 9) P 1 0.00048 0.22987 35. RY*( 10) P 1 0.00000 3.25266 36. RY*( 1) C 2 0.00114 0.96570 37. RY*( 2) C 2 0.00094 0.65366 38. RY*( 3) C 2 0.00094 0.65366 39. RY*( 4) C 2 0.00016 0.83821 40. RY*( 5) C 2 0.00001 4.05537 41. RY*( 6) C 2 0.00001 2.03305 42. RY*( 7) C 2 0.00001 2.04851 43. RY*( 8) C 2 0.00001 2.05968 44. RY*( 9) C 2 0.00001 1.74780 45. RY*( 10) C 2 0.00001 1.74777 46. RY*( 1) H 3 0.00059 0.56859 47. RY*( 2) H 3 0.00007 2.06276 48. RY*( 3) H 3 0.00005 2.14038 49. RY*( 4) H 3 0.00000 2.81560 50. RY*( 1) H 4 0.00059 0.56859 51. RY*( 2) H 4 0.00007 2.06276 52. RY*( 3) H 4 0.00005 2.14038 53. RY*( 4) H 4 0.00000 2.81560 54. RY*( 1) H 5 0.00059 0.56859 55. RY*( 2) H 5 0.00007 2.06276 56. RY*( 3) H 5 0.00005 2.14038 57. RY*( 4) H 5 0.00000 2.81560 58. RY*( 1) C 6 0.00114 0.96570 59. RY*( 2) C 6 0.00094 0.65366 60. RY*( 3) C 6 0.00094 0.65366 61. RY*( 4) C 6 0.00016 0.83821 62. RY*( 5) C 6 0.00001 4.05537 63. RY*( 6) C 6 0.00001 2.03305 64. RY*( 7) C 6 0.00001 2.04851 65. RY*( 8) C 6 0.00001 2.05968 66. RY*( 9) C 6 0.00001 1.74780 67. RY*( 10) C 6 0.00001 1.74777 68. RY*( 1) H 7 0.00059 0.56859 69. RY*( 2) H 7 0.00007 2.06276 70. RY*( 3) H 7 0.00005 2.14038 71. RY*( 4) H 7 0.00000 2.81560 72. RY*( 1) H 8 0.00059 0.56859 73. RY*( 2) H 8 0.00007 2.06276 74. RY*( 3) H 8 0.00005 2.14038 75. RY*( 4) H 8 0.00000 2.81560 76. RY*( 1) H 9 0.00059 0.56859 77. RY*( 2) H 9 0.00007 2.06276 78. RY*( 3) H 9 0.00005 2.14038 79. RY*( 4) H 9 0.00000 2.81560 80. RY*( 1) C 10 0.00114 0.96570 81. RY*( 2) C 10 0.00094 0.65366 82. RY*( 3) C 10 0.00094 0.65366 83. RY*( 4) C 10 0.00016 0.83821 84. RY*( 5) C 10 0.00001 4.05537 85. RY*( 6) C 10 0.00001 2.03305 86. RY*( 7) C 10 0.00001 2.04851 87. RY*( 8) C 10 0.00001 2.05968 88. RY*( 9) C 10 0.00001 1.74780 89. RY*( 10) C 10 0.00001 1.74777 90. RY*( 1) H 11 0.00059 0.56859 91. RY*( 2) H 11 0.00007 2.06276 92. RY*( 3) H 11 0.00005 2.14038 93. RY*( 4) H 11 0.00000 2.81560 94. RY*( 1) H 12 0.00059 0.56859 95. RY*( 2) H 12 0.00007 2.06276 96. RY*( 3) H 12 0.00005 2.14038 97. RY*( 4) H 12 0.00000 2.81560 98. RY*( 1) H 13 0.00059 0.56859 99. RY*( 2) H 13 0.00007 2.06276 100. RY*( 3) H 13 0.00005 2.14038 101. RY*( 4) H 13 0.00000 2.81560 102. RY*( 1) C 14 0.00114 0.96570 103. RY*( 2) C 14 0.00094 0.65366 104. RY*( 3) C 14 0.00094 0.65366 105. RY*( 4) C 14 0.00016 0.83821 106. RY*( 5) C 14 0.00001 4.05537 107. RY*( 6) C 14 0.00001 2.03305 108. RY*( 7) C 14 0.00001 2.04851 109. RY*( 8) C 14 0.00001 2.05968 110. RY*( 9) C 14 0.00001 1.74780 111. RY*( 10) C 14 0.00001 1.74777 112. RY*( 1) H 15 0.00059 0.56859 113. RY*( 2) H 15 0.00007 2.06276 114. RY*( 3) H 15 0.00005 2.14038 115. RY*( 4) H 15 0.00000 2.81560 116. RY*( 1) H 16 0.00059 0.56859 117. RY*( 2) H 16 0.00007 2.06276 118. RY*( 3) H 16 0.00005 2.14038 119. RY*( 4) H 16 0.00000 2.81560 120. RY*( 1) H 17 0.00059 0.56859 121. RY*( 2) H 17 0.00007 2.06276 122. RY*( 3) H 17 0.00005 2.14038 123. RY*( 4) H 17 0.00000 2.81560 124. BD*( 1) P 1 - C 2 0.04345 0.03220 125. BD*( 1) P 1 - C 6 0.04345 0.03220 126. BD*( 1) P 1 - C 10 0.04345 0.03220 127. BD*( 1) P 1 - C 14 0.04345 0.03220 128. BD*( 1) C 2 - H 3 0.00439 0.27759 129. BD*( 1) C 2 - H 4 0.00439 0.27759 130. BD*( 1) C 2 - H 5 0.00439 0.27759 131. BD*( 1) C 6 - H 7 0.00439 0.27759 132. BD*( 1) C 6 - H 8 0.00439 0.27759 133. BD*( 1) C 6 - H 9 0.00439 0.27759 134. BD*( 1) C 10 - H 11 0.00439 0.27759 135. BD*( 1) C 10 - H 12 0.00439 0.27759 136. BD*( 1) C 10 - H 13 0.00439 0.27759 137. BD*( 1) C 14 - H 15 0.00439 0.27759 138. BD*( 1) C 14 - H 16 0.00439 0.27759 139. BD*( 1) C 14 - H 17 0.00439 0.27759 ------------------------------- Total Lewis 49.72320 ( 99.4464%) Valence non-Lewis 0.22649 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0021 -0.0015 0.0019 50.8156 50.8156 50.8157 Low frequencies --- 186.5407 211.4597 211.4597 Diagonal vibrational polarizability: 3.5427587 3.5427587 3.5427587 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 -- 186.5407 211.3993 211.3993 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 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 0.01 -0.01 3 1 0.20 -0.20 0.00 0.13 -0.12 -0.03 -0.27 0.27 -0.01 4 1 0.00 0.20 -0.20 0.02 0.13 -0.13 -0.01 -0.24 0.25 5 1 -0.20 0.00 0.20 -0.10 0.01 0.10 0.26 0.02 -0.26 6 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.01 0.01 7 1 0.20 0.00 0.20 -0.09 0.01 -0.09 0.27 0.02 0.27 8 1 -0.20 0.20 0.00 0.12 -0.12 0.03 -0.28 0.28 0.01 9 1 0.00 -0.20 -0.20 0.02 0.13 0.13 -0.01 -0.25 -0.25 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.02 11 1 0.00 0.20 0.20 -0.02 0.26 0.26 0.01 0.09 0.09 12 1 0.20 0.00 -0.20 0.25 -0.01 -0.25 0.13 -0.02 -0.13 13 1 -0.20 -0.20 0.00 -0.27 -0.27 0.01 -0.12 -0.12 -0.03 14 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 15 1 -0.20 0.00 -0.20 0.25 -0.01 0.25 0.13 -0.02 0.14 16 1 0.20 0.20 0.00 -0.28 -0.28 -0.01 -0.12 -0.13 0.03 17 1 0.00 -0.20 0.20 -0.02 0.27 -0.27 0.01 0.10 -0.10 4 5 6 T1 E E Frequencies -- 211.3993 226.7945 226.7945 Red. masses -- 1.0255 2.3529 2.3529 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 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 -0.07 -0.07 0.14 -0.12 0.12 0.00 3 1 -0.19 0.19 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 4 1 0.03 -0.22 0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.09 5 1 0.22 -0.03 -0.21 -0.15 -0.15 0.15 -0.09 0.25 0.09 6 6 -0.01 0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 7 1 -0.21 0.03 -0.21 0.15 0.15 0.15 0.09 -0.25 0.09 8 1 0.18 -0.18 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 9 1 -0.03 0.21 0.21 0.15 0.15 0.15 0.25 -0.09 -0.09 10 6 0.01 0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 11 1 0.03 0.22 0.22 0.15 -0.15 -0.15 0.25 0.09 0.09 12 1 0.22 0.03 -0.22 0.15 -0.15 -0.15 0.09 0.25 -0.09 13 1 -0.19 -0.19 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 14 6 -0.01 -0.01 0.00 -0.07 0.07 -0.14 -0.12 -0.12 0.00 15 1 -0.21 -0.03 -0.20 -0.15 0.15 -0.15 -0.09 -0.25 -0.09 16 1 0.18 0.18 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 17 1 -0.03 -0.21 0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.09 7 8 9 T2 T2 T2 Frequencies -- 269.9364 269.9364 269.9364 Red. masses -- 2.4728 2.4728 2.4728 Frc consts -- 0.1062 0.1062 0.1062 IR Inten -- 1.8014 1.8014 1.8014 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.01 0.13 0.09 0.10 -0.01 0.10 -0.09 0.00 2 6 0.10 0.10 -0.04 0.03 0.02 0.14 -0.11 0.11 0.01 3 1 0.01 0.01 -0.23 0.11 0.09 0.29 -0.18 0.19 0.02 4 1 0.19 0.19 -0.05 -0.04 -0.06 0.15 -0.32 0.04 -0.13 5 1 0.19 0.19 -0.05 -0.05 -0.07 0.14 -0.05 0.31 0.15 6 6 -0.10 -0.09 -0.06 0.05 0.04 -0.13 -0.10 0.11 -0.01 7 1 -0.20 -0.20 -0.07 -0.02 -0.04 -0.13 -0.05 0.31 -0.15 8 1 0.00 0.01 -0.27 0.11 0.09 -0.25 -0.18 0.19 -0.01 9 1 -0.20 -0.20 -0.07 -0.01 -0.03 -0.14 -0.31 0.04 0.13 10 6 0.09 -0.11 -0.05 -0.12 -0.10 0.00 0.03 -0.04 0.14 11 1 0.17 -0.20 -0.07 -0.33 -0.03 -0.14 -0.06 0.04 0.14 12 1 0.19 -0.22 -0.05 -0.06 -0.30 0.14 -0.04 0.02 0.15 13 1 -0.01 -0.02 -0.25 -0.19 -0.18 0.01 0.09 -0.11 0.28 14 6 -0.11 0.09 -0.05 -0.10 -0.11 0.01 0.03 -0.04 -0.14 15 1 -0.20 0.17 -0.07 -0.03 -0.33 -0.13 -0.04 0.02 -0.15 16 1 -0.02 -0.01 -0.25 -0.19 -0.18 0.04 0.09 -0.11 -0.27 17 1 -0.22 0.19 -0.05 -0.29 -0.06 0.15 -0.05 0.04 -0.14 10 11 12 A1 T2 T2 Frequencies -- 614.1311 760.1795 760.1795 Red. masses -- 3.8958 3.6121 3.6121 Frc consts -- 0.8657 1.2298 1.2298 IR Inten -- 0.0000 4.3834 4.3834 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.13 0.12 0.03 -0.13 0.13 0.00 2 6 -0.15 -0.15 -0.15 -0.16 -0.16 -0.19 -0.04 0.03 0.00 3 1 -0.14 -0.14 -0.14 -0.11 -0.11 -0.07 0.06 -0.07 0.00 4 1 -0.14 -0.14 -0.14 -0.22 -0.23 -0.18 0.18 0.09 0.16 5 1 -0.14 -0.14 -0.14 -0.23 -0.21 -0.18 -0.09 -0.19 -0.16 6 6 0.15 0.15 -0.15 -0.12 -0.12 0.16 -0.03 0.04 0.00 7 1 0.14 0.14 -0.14 -0.23 -0.21 0.14 -0.09 -0.19 0.16 8 1 0.14 0.14 -0.14 -0.03 -0.03 -0.02 0.07 -0.06 0.00 9 1 0.14 0.14 -0.14 -0.21 -0.23 0.15 0.19 0.09 -0.16 10 6 0.15 -0.15 0.15 0.01 0.06 -0.01 0.14 -0.14 0.18 11 1 0.14 -0.14 0.14 -0.19 0.09 -0.17 0.21 -0.23 0.16 12 1 0.14 -0.14 0.14 0.09 -0.18 0.14 0.23 -0.21 0.16 13 1 0.14 -0.14 0.14 -0.10 -0.03 -0.05 0.07 -0.07 0.02 14 6 -0.15 0.15 0.15 0.06 0.02 -0.01 0.14 -0.14 -0.18 15 1 -0.14 0.14 0.14 0.09 -0.19 -0.17 0.23 -0.22 -0.17 16 1 -0.14 0.14 0.14 -0.03 -0.10 -0.05 0.07 -0.07 -0.03 17 1 -0.14 0.14 0.14 -0.18 0.09 0.14 0.21 -0.23 -0.16 13 14 15 T2 T1 T1 Frequencies -- 760.1795 830.6266 830.6266 Red. masses -- 3.6121 1.1718 1.1718 Frc consts -- 1.2298 0.4763 0.4763 IR Inten -- 4.3834 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.02 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 -0.10 -0.05 0.02 0.04 -0.06 0.04 -0.02 -0.01 3 1 -0.22 -0.21 -0.27 0.23 0.20 0.33 -0.02 0.12 0.07 4 1 0.01 0.03 -0.07 -0.13 -0.20 0.03 -0.20 -0.12 -0.15 5 1 0.04 0.02 -0.07 -0.23 -0.20 -0.03 0.02 0.13 0.15 6 6 0.15 0.15 -0.10 0.02 0.04 0.06 0.04 -0.02 0.01 7 1 0.04 0.06 -0.13 -0.23 -0.20 0.03 0.02 0.13 -0.15 8 1 0.24 0.24 -0.28 0.23 0.20 -0.33 -0.02 0.12 -0.07 9 1 0.05 0.04 -0.12 -0.13 -0.20 -0.03 -0.20 -0.12 0.15 10 6 -0.13 0.12 -0.08 -0.02 -0.04 -0.01 -0.04 0.02 0.06 11 1 0.01 -0.01 -0.07 0.13 -0.02 0.15 0.20 -0.23 0.03 12 1 -0.02 0.05 -0.12 -0.12 0.20 -0.15 0.20 -0.13 -0.03 13 1 -0.22 0.24 -0.28 0.12 0.02 0.07 -0.20 0.23 -0.33 14 6 0.12 -0.13 -0.07 -0.02 -0.04 0.01 -0.04 0.02 -0.06 15 1 -0.02 0.01 -0.07 -0.12 0.20 0.15 0.20 -0.13 0.03 16 1 0.24 -0.21 -0.28 0.12 0.02 -0.07 -0.20 0.23 0.33 17 1 0.05 -0.01 -0.12 0.13 -0.02 -0.15 0.20 -0.23 -0.03 16 17 18 T1 E E Frequencies -- 830.6266 977.0933 977.0933 Red. masses -- 1.1718 1.2965 1.2965 Frc consts -- 0.4763 0.7293 0.7293 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.04 0.00 -0.06 0.06 0.00 -0.03 -0.03 0.07 3 1 -0.11 0.11 0.00 0.10 -0.10 0.00 -0.19 -0.19 -0.26 4 1 -0.24 -0.11 -0.21 0.23 0.11 0.22 0.13 0.18 0.01 5 1 0.11 0.24 0.21 -0.11 -0.23 -0.22 0.18 0.13 0.01 6 6 -0.04 0.04 0.00 0.06 -0.06 0.00 0.03 0.03 0.07 7 1 -0.11 -0.24 0.21 0.11 0.23 -0.22 -0.18 -0.13 0.01 8 1 0.11 -0.11 0.00 -0.10 0.10 0.00 0.19 0.19 -0.26 9 1 0.24 0.11 -0.21 -0.23 -0.11 0.22 -0.13 -0.18 0.01 10 6 0.04 0.04 0.00 0.06 0.06 0.00 0.03 -0.03 -0.07 11 1 -0.24 0.11 -0.21 -0.23 0.11 -0.22 -0.13 0.18 -0.01 12 1 0.11 -0.24 0.21 0.11 -0.23 0.22 -0.18 0.13 -0.01 13 1 -0.11 -0.11 0.00 -0.10 -0.10 0.00 0.19 -0.19 0.26 14 6 -0.04 -0.04 0.00 -0.06 -0.06 0.00 -0.03 0.03 -0.07 15 1 -0.11 0.24 0.21 -0.11 0.23 0.22 0.18 -0.13 -0.01 16 1 0.11 0.11 0.00 0.10 0.10 0.00 -0.19 0.19 0.26 17 1 0.24 -0.11 -0.21 0.23 -0.11 -0.22 0.13 -0.18 -0.01 19 20 21 T2 T2 T2 Frequencies -- 1013.2929 1013.2929 1013.2929 Red. masses -- 1.5960 1.5960 1.5960 Frc consts -- 0.9655 0.9655 0.9655 IR Inten -- 77.5807 77.5807 77.5807 Atom AN X Y Z X Y Z X Y Z 1 15 -0.07 0.07 0.00 -0.03 -0.03 0.08 0.06 0.06 0.04 2 6 0.07 -0.07 0.00 0.04 0.04 -0.08 -0.02 -0.02 -0.01 3 1 -0.14 0.14 0.00 0.22 0.22 0.30 -0.06 -0.06 -0.08 4 1 -0.27 -0.12 -0.27 -0.16 -0.24 0.00 -0.02 0.00 -0.03 5 1 0.13 0.27 0.27 -0.24 -0.16 0.01 0.00 -0.02 -0.03 6 6 0.07 -0.07 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.07 7 1 0.12 0.27 -0.27 0.13 0.11 -0.02 0.20 0.12 0.02 8 1 -0.14 0.14 0.00 -0.08 -0.07 0.10 -0.22 -0.22 0.29 9 1 -0.27 -0.13 0.27 0.10 0.13 -0.02 0.12 0.20 0.02 10 6 0.04 -0.04 -0.03 0.05 0.01 -0.07 -0.05 -0.07 -0.04 11 1 -0.06 0.11 0.03 -0.26 0.24 -0.13 0.17 -0.01 0.23 12 1 -0.11 0.06 0.03 -0.13 0.01 0.12 -0.21 0.30 -0.24 13 1 0.15 -0.15 0.21 0.08 -0.22 0.20 0.20 0.05 0.11 14 6 0.04 -0.04 0.03 0.01 0.05 -0.07 -0.07 -0.05 -0.04 15 1 -0.11 0.06 -0.03 0.24 -0.26 -0.13 -0.01 0.17 0.23 16 1 0.16 -0.15 -0.21 -0.21 0.08 0.20 0.05 0.20 0.11 17 1 -0.06 0.11 -0.03 0.00 -0.12 0.12 0.31 -0.21 -0.24 22 23 24 T2 T2 T2 Frequencies -- 1364.4700 1364.4700 1364.4700 Red. masses -- 1.2026 1.2026 1.2026 Frc consts -- 1.3192 1.3192 1.3192 IR Inten -- 21.0178 21.0179 21.0179 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.03 0.05 0.04 0.04 -0.04 -0.04 -0.04 3 1 0.07 0.10 0.20 -0.13 -0.11 -0.29 0.10 0.11 0.23 4 1 0.20 0.10 0.07 -0.29 -0.13 -0.12 0.24 0.09 0.11 5 1 0.09 0.20 0.09 -0.14 -0.29 -0.11 0.09 0.24 0.11 6 6 -0.03 -0.03 0.03 0.05 0.04 -0.04 0.04 0.04 -0.04 7 1 0.08 0.19 -0.09 -0.13 -0.28 0.11 -0.09 -0.25 0.12 8 1 0.07 0.10 -0.20 -0.13 -0.11 0.28 -0.11 -0.11 0.25 9 1 0.20 0.10 -0.07 -0.28 -0.12 0.12 -0.25 -0.09 0.12 10 6 0.04 -0.05 0.04 0.04 -0.03 0.03 -0.04 0.04 -0.04 11 1 -0.28 0.13 -0.11 -0.20 0.09 -0.09 0.24 -0.09 0.12 12 1 -0.13 0.28 -0.12 -0.10 0.20 -0.07 0.09 -0.24 0.12 13 1 -0.11 0.13 -0.28 -0.10 0.07 -0.20 0.11 -0.11 0.24 14 6 0.04 -0.05 -0.04 0.03 -0.03 -0.03 0.04 -0.04 -0.04 15 1 -0.13 0.28 0.12 -0.09 0.19 0.07 -0.09 0.25 0.12 16 1 -0.11 0.13 0.29 -0.10 0.07 0.19 -0.11 0.11 0.24 17 1 -0.28 0.13 0.11 -0.19 0.08 0.09 -0.25 0.09 0.12 25 26 27 A1 T1 T1 Frequencies -- 1386.4562 1456.6608 1456.6608 Red. masses -- 1.1858 1.0483 1.0483 Frc consts -- 1.3430 1.3106 1.3106 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.04 0.04 0.01 -0.02 0.01 0.02 0.01 -0.03 3 1 -0.11 -0.11 -0.24 -0.13 0.20 0.09 -0.15 0.01 -0.18 4 1 -0.24 -0.11 -0.11 0.04 0.22 -0.19 0.14 -0.15 0.25 5 1 -0.11 -0.24 -0.11 -0.01 -0.13 -0.09 -0.27 0.04 0.30 6 6 -0.04 -0.04 0.04 0.01 -0.02 -0.01 0.02 0.01 0.03 7 1 0.11 0.24 -0.11 -0.01 -0.14 0.09 -0.27 0.04 -0.30 8 1 0.11 0.11 -0.24 -0.13 0.20 -0.09 -0.15 0.01 0.18 9 1 0.24 0.11 -0.11 0.04 0.22 0.19 0.14 -0.15 -0.25 10 6 -0.04 0.04 -0.04 -0.01 0.02 0.03 -0.02 -0.01 0.01 11 1 0.24 -0.11 0.11 -0.04 -0.27 -0.30 -0.14 0.01 -0.09 12 1 0.11 -0.24 0.11 0.15 0.13 -0.25 0.22 -0.04 -0.19 13 1 0.11 -0.11 0.24 -0.01 -0.15 0.18 0.20 0.13 0.09 14 6 0.04 -0.04 -0.04 -0.01 0.02 -0.03 -0.02 -0.01 -0.01 15 1 -0.11 0.24 0.11 0.15 0.14 0.25 0.22 -0.04 0.19 16 1 -0.11 0.11 0.24 -0.01 -0.15 -0.18 0.20 0.13 -0.09 17 1 -0.24 0.11 0.11 -0.04 -0.27 0.30 -0.14 0.01 0.09 28 29 30 T1 E E Frequencies -- 1456.6608 1463.6208 1463.6208 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3106 1.3155 1.3155 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 0.02 -0.02 0.00 -0.01 -0.01 0.02 3 1 0.26 -0.26 0.00 -0.25 0.25 0.00 0.07 0.07 0.17 4 1 -0.14 -0.18 0.07 0.14 0.19 -0.07 -0.08 0.19 -0.25 5 1 0.18 0.14 -0.07 -0.18 -0.15 0.07 0.19 -0.08 -0.25 6 6 0.02 -0.02 0.00 -0.02 0.02 0.00 0.01 0.01 0.02 7 1 -0.18 -0.14 -0.07 0.18 0.15 0.07 -0.19 0.08 -0.25 8 1 -0.25 0.25 0.00 0.25 -0.25 0.00 -0.07 -0.07 0.17 9 1 0.14 0.18 0.07 -0.14 -0.19 -0.07 0.08 -0.19 -0.25 10 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.01 -0.01 -0.02 11 1 -0.14 0.18 0.08 -0.14 0.19 0.07 0.08 0.19 0.25 12 1 0.18 -0.14 -0.07 0.18 -0.15 -0.07 -0.19 -0.08 0.25 13 1 0.26 0.26 0.00 0.25 0.25 0.00 -0.07 0.07 -0.17 14 6 0.02 0.02 0.00 0.02 0.02 0.00 -0.01 0.01 -0.02 15 1 -0.18 0.14 -0.08 -0.18 0.15 -0.07 0.19 0.08 0.25 16 1 -0.26 -0.26 0.00 -0.25 -0.25 0.00 0.07 -0.07 -0.17 17 1 0.14 -0.18 0.07 0.14 -0.19 0.07 -0.08 -0.19 0.25 31 32 33 T2 T2 T2 Frequencies -- 1481.8330 1481.8330 1481.8330 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3465 1.3465 1.3465 IR Inten -- 25.4749 25.4749 25.4749 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 2 6 -0.02 0.02 0.00 0.01 0.00 -0.02 0.01 0.01 -0.02 3 1 0.30 -0.31 -0.01 -0.08 -0.01 -0.11 -0.08 -0.07 -0.18 4 1 -0.17 -0.24 0.10 0.10 -0.10 0.18 0.08 -0.18 0.24 5 1 0.21 0.19 -0.06 -0.15 0.06 0.20 -0.19 0.07 0.25 6 6 -0.02 0.02 0.00 0.01 0.00 0.02 -0.01 -0.01 -0.02 7 1 0.22 0.19 0.06 -0.14 0.05 -0.19 0.19 -0.08 0.25 8 1 0.30 -0.31 0.01 -0.07 -0.01 0.10 0.07 0.08 -0.19 9 1 -0.18 -0.24 -0.09 0.09 -0.09 -0.17 -0.08 0.19 0.25 10 6 0.00 0.01 0.02 0.02 0.02 0.00 0.01 -0.01 -0.02 11 1 -0.05 -0.14 -0.19 0.19 -0.21 -0.05 0.07 0.19 0.25 12 1 0.10 0.09 -0.17 -0.24 0.17 0.10 -0.18 -0.08 0.25 13 1 0.01 -0.07 0.11 -0.31 -0.30 -0.02 -0.07 0.08 -0.18 14 6 0.00 0.01 -0.02 0.02 0.02 0.00 -0.01 0.01 -0.02 15 1 0.10 0.09 0.18 -0.24 0.18 -0.09 0.19 0.07 0.25 16 1 0.01 -0.08 -0.11 -0.31 -0.30 0.01 0.08 -0.07 -0.18 17 1 -0.06 -0.15 0.19 0.19 -0.22 0.07 -0.08 -0.18 0.24 34 35 36 T2 T2 T2 Frequencies -- 3064.3118 3064.3118 3064.3118 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7152 5.7152 5.7152 IR Inten -- 4.8585 4.8585 4.8585 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.02 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.01 3 1 -0.21 -0.21 0.21 0.10 0.10 -0.10 -0.17 -0.17 0.17 4 1 0.22 -0.21 -0.21 -0.11 0.10 0.10 0.17 -0.16 -0.16 5 1 -0.21 0.22 -0.21 0.10 -0.10 0.10 -0.16 0.17 -0.16 6 6 0.02 0.02 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 7 1 -0.21 0.22 0.21 0.09 -0.10 -0.09 0.17 -0.17 -0.17 8 1 -0.21 -0.21 -0.22 0.09 0.09 0.10 0.17 0.17 0.17 9 1 0.22 -0.21 0.21 -0.10 0.10 -0.10 -0.17 0.17 -0.17 10 6 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.01 -0.01 0.01 11 1 -0.10 -0.10 0.10 -0.22 -0.22 0.22 0.16 0.16 -0.16 12 1 0.10 0.10 0.10 0.21 0.22 0.21 -0.16 -0.16 -0.16 13 1 0.10 -0.10 -0.10 0.21 -0.21 -0.22 -0.16 0.16 0.17 14 6 -0.01 0.01 0.01 -0.02 0.02 0.02 -0.01 0.01 0.01 15 1 0.10 0.10 -0.10 0.21 0.21 -0.21 0.17 0.17 -0.17 16 1 0.10 -0.10 0.10 0.21 -0.21 0.21 0.17 -0.17 0.17 17 1 -0.10 -0.10 -0.10 -0.22 -0.21 -0.21 -0.17 -0.17 -0.17 37 38 39 A1 E E Frequencies -- 3066.0300 3158.1998 3158.1998 Red. masses -- 1.0333 1.1059 1.1059 Frc consts -- 5.7231 6.4988 6.4988 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 0.03 -0.03 0.00 0.02 0.02 -0.04 3 1 0.17 0.17 -0.17 0.01 -0.01 0.00 -0.24 -0.24 0.23 4 1 -0.17 0.17 0.17 -0.20 0.20 0.21 -0.12 0.12 0.11 5 1 0.17 -0.17 0.17 -0.20 0.20 -0.21 0.12 -0.12 0.11 6 6 0.01 0.01 -0.01 -0.03 0.03 0.00 -0.02 -0.02 -0.04 7 1 -0.17 0.17 0.17 0.20 -0.20 -0.21 -0.12 0.12 0.11 8 1 -0.17 -0.17 -0.17 -0.01 0.01 0.00 0.24 0.24 0.23 9 1 0.17 -0.17 0.17 0.20 -0.20 0.21 0.12 -0.12 0.11 10 6 0.01 -0.01 0.01 -0.03 -0.03 0.00 -0.02 0.02 0.04 11 1 0.17 0.17 -0.17 0.20 0.20 -0.21 0.12 0.12 -0.11 12 1 -0.17 -0.17 -0.17 0.20 0.20 0.21 -0.12 -0.12 -0.11 13 1 -0.17 0.17 0.17 -0.01 -0.01 0.00 0.24 -0.24 -0.23 14 6 -0.01 0.01 0.01 0.03 0.03 0.00 0.02 -0.02 0.04 15 1 0.17 0.17 -0.17 -0.20 -0.20 0.21 0.12 0.12 -0.11 16 1 0.17 -0.17 0.17 0.01 0.01 0.00 -0.24 0.24 -0.23 17 1 -0.17 -0.17 -0.17 -0.20 -0.20 -0.21 -0.12 -0.12 -0.11 40 41 42 T1 T1 T1 Frequencies -- 3158.7341 3158.7341 3158.7341 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4889 6.4889 6.4889 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.03 -0.04 -0.03 0.01 0.02 -0.03 0.03 0.00 3 1 -0.27 -0.27 0.27 0.09 0.10 -0.10 0.00 0.01 0.00 4 1 -0.08 0.09 0.08 0.18 -0.19 -0.18 0.20 -0.20 -0.21 5 1 0.19 -0.18 0.18 0.08 -0.08 0.09 0.20 -0.20 0.21 6 6 0.01 0.03 0.04 -0.03 0.01 -0.02 0.03 -0.03 0.00 7 1 0.19 -0.18 -0.18 0.08 -0.09 -0.09 -0.20 0.20 0.21 8 1 -0.27 -0.27 -0.27 0.09 0.10 0.10 0.01 0.00 0.00 9 1 -0.09 0.09 -0.08 0.18 -0.19 0.19 -0.20 0.20 -0.21 10 6 -0.01 -0.03 -0.02 0.03 -0.01 -0.04 -0.03 -0.03 0.00 11 1 0.09 0.08 -0.09 -0.18 -0.19 0.18 0.20 0.20 -0.21 12 1 0.19 0.18 0.19 0.09 0.08 0.08 0.20 0.20 0.21 13 1 -0.10 0.09 0.10 -0.27 0.27 0.27 -0.01 -0.01 0.00 14 6 -0.01 -0.03 0.02 0.03 -0.01 0.04 0.03 0.03 0.00 15 1 0.18 0.18 -0.18 0.09 0.09 -0.08 -0.20 -0.20 0.21 16 1 -0.10 0.09 -0.10 -0.27 0.27 -0.27 0.01 0.01 0.00 17 1 0.08 0.08 0.09 -0.18 -0.19 -0.18 -0.20 -0.20 -0.21 43 44 45 T2 T2 T2 Frequencies -- 3160.3980 3160.3980 3160.3980 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.5009 6.5009 6.5009 IR Inten -- 3.7165 3.7165 3.7165 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.04 -0.02 0.04 -0.02 -0.02 -0.02 -0.02 0.04 3 1 -0.14 -0.13 0.13 -0.10 -0.12 0.11 0.23 0.23 -0.23 4 1 0.10 -0.10 -0.11 -0.24 0.24 0.24 0.12 -0.13 -0.12 5 1 0.22 -0.22 0.22 -0.13 0.14 -0.14 -0.12 0.12 -0.11 6 6 -0.02 0.04 0.02 0.04 -0.02 0.02 0.02 0.02 0.04 7 1 0.22 -0.22 -0.22 -0.13 0.13 0.14 0.13 -0.12 -0.12 8 1 -0.13 -0.12 -0.13 -0.11 -0.12 -0.11 -0.23 -0.23 -0.23 9 1 0.10 -0.10 0.11 -0.24 0.24 -0.24 -0.12 0.12 -0.11 10 6 0.02 0.04 0.02 0.04 0.02 -0.02 -0.02 0.02 0.04 11 1 -0.14 -0.13 0.14 -0.22 -0.22 0.22 0.12 0.13 -0.12 12 1 -0.24 -0.24 -0.24 -0.10 -0.10 -0.11 -0.13 -0.12 -0.12 13 1 0.11 -0.10 -0.11 -0.12 0.13 0.13 0.23 -0.23 -0.23 14 6 0.02 0.04 -0.02 0.04 0.02 0.02 0.02 -0.02 0.04 15 1 -0.24 -0.24 0.24 -0.10 -0.10 0.11 0.12 0.12 -0.12 16 1 0.12 -0.11 0.11 -0.13 0.13 -0.13 -0.23 0.23 -0.23 17 1 -0.13 -0.13 -0.14 -0.22 -0.22 -0.22 -0.12 -0.13 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.43822 545.43822 545.43822 X -0.50439 0.86347 0.00000 Y 0.86347 0.50439 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) 0.15880 0.15880 0.15880 Rotational constants (GHZ): 3.30879 3.30879 3.30879 Zero-point vibrational energy 402065.5 (Joules/Mol) 96.09596 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.39 304.16 304.16 304.16 326.31 (Kelvin) 326.31 388.38 388.38 388.38 883.60 1093.73 1093.73 1093.73 1195.08 1195.08 1195.08 1405.82 1405.82 1457.90 1457.90 1457.90 1963.17 1963.17 1963.17 1994.80 2095.81 2095.81 2095.81 2105.82 2105.82 2132.02 2132.02 2132.02 4408.86 4408.86 4408.86 4411.33 4543.94 4543.94 4544.71 4544.71 4544.71 4547.10 4547.10 4547.10 Zero-point correction= 0.153139 (Hartree/Particle) Thermal correction to Energy= 0.161498 Thermal correction to Enthalpy= 0.162443 Thermal correction to Gibbs Free Energy= 0.124238 Sum of electronic and zero-point Energies= -500.674034 Sum of electronic and thermal Energies= -500.665674 Sum of electronic and thermal Enthalpies= -500.664730 Sum of electronic and thermal Free Energies= -500.702934 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.342 30.075 80.408 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.564 24.113 19.320 Vibration 1 0.632 1.858 2.262 Vibration 2 0.643 1.823 2.032 Vibration 3 0.643 1.823 2.032 Vibration 4 0.643 1.823 2.032 Vibration 5 0.650 1.800 1.904 Vibration 6 0.650 1.800 1.904 Vibration 7 0.674 1.729 1.597 Vibration 8 0.674 1.729 1.597 Vibration 9 0.674 1.729 1.597 Vibration 10 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.715261D-57 -57.145535 -131.582458 Total V=0 0.196430D+14 13.293209 30.608744 Vib (Bot) 0.174253D-68 -68.758820 -158.323035 Vib (Bot) 1 0.107424D+01 0.031103 0.071617 Vib (Bot) 2 0.939003D+00 -0.027333 -0.062937 Vib (Bot) 3 0.939003D+00 -0.027333 -0.062937 Vib (Bot) 4 0.939003D+00 -0.027333 -0.062937 Vib (Bot) 5 0.869655D+00 -0.060653 -0.139659 Vib (Bot) 6 0.869655D+00 -0.060653 -0.139659 Vib (Bot) 7 0.715975D+00 -0.145102 -0.334110 Vib (Bot) 8 0.715975D+00 -0.145102 -0.334110 Vib (Bot) 9 0.715975D+00 -0.145102 -0.334110 Vib (Bot) 10 0.239600D+00 -0.620513 -1.428785 Vib (V=0) 0.478546D+02 1.679924 3.868167 Vib (V=0) 1 0.168490D+01 0.226575 0.521709 Vib (V=0) 2 0.156383D+01 0.194189 0.447136 Vib (V=0) 3 0.156383D+01 0.194189 0.447136 Vib (V=0) 4 0.156383D+01 0.194189 0.447136 Vib (V=0) 5 0.150314D+01 0.177001 0.407559 Vib (V=0) 6 0.150314D+01 0.177001 0.407559 Vib (V=0) 7 0.137328D+01 0.137760 0.317203 Vib (V=0) 8 0.137328D+01 0.137760 0.317203 Vib (V=0) 9 0.137328D+01 0.137760 0.317203 Vib (V=0) 10 0.105444D+01 0.023023 0.053014 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120167D+05 4.079784 9.394049 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000153193 0.000153193 0.000153193 3 1 -0.000049979 -0.000049979 -0.000088170 4 1 -0.000088170 -0.000049979 -0.000049979 5 1 -0.000049979 -0.000088170 -0.000049979 6 6 -0.000153193 -0.000153193 0.000153193 7 1 0.000049979 0.000088170 -0.000049979 8 1 0.000049979 0.000049979 -0.000088170 9 1 0.000088170 0.000049979 -0.000049979 10 6 -0.000153193 0.000153193 -0.000153193 11 1 0.000088170 -0.000049979 0.000049979 12 1 0.000049979 -0.000088170 0.000049979 13 1 0.000049979 -0.000049979 0.000088170 14 6 0.000153193 -0.000153193 -0.000153193 15 1 -0.000049979 0.000088170 0.000049979 16 1 -0.000049979 0.000049979 0.000088170 17 1 -0.000088170 0.000049979 0.000049979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153193 RMS 0.000092339 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 0.03903 Eigenvalues --- 0.03933 0.03933 0.03933 0.05293 0.05293 Eigenvalues --- 0.05293 0.06243 0.06243 0.09905 0.09905 Eigenvalues --- 0.09905 0.10187 0.10187 0.10187 0.11139 Eigenvalues --- 0.11139 0.16041 0.16041 0.16041 0.20342 Eigenvalues --- 0.35917 0.35917 0.35917 0.56697 0.65091 Eigenvalues --- 0.65091 0.65091 0.72800 0.72800 0.72800 Eigenvalues --- 0.83667 0.83667 0.83667 0.86589 0.86589 Angle between quadratic step and forces= 51.52 degrees. ClnCor: largest displacement from symmetrization is 8.38D-11 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.85D-16 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.98183 0.00015 0.00000 0.00006 0.00006 1.98189 Y2 1.98183 0.00015 0.00000 0.00006 0.00006 1.98189 Z2 1.98183 0.00015 0.00000 0.00006 0.00006 1.98189 X3 3.18127 -0.00005 0.00000 -0.00070 -0.00070 3.18056 Y3 3.18127 -0.00005 0.00000 -0.00070 -0.00070 3.18056 Z3 0.80232 -0.00009 0.00000 -0.00138 -0.00138 0.80094 X4 0.80232 -0.00009 0.00000 -0.00138 -0.00138 0.80094 Y4 3.18127 -0.00005 0.00000 -0.00070 -0.00070 3.18056 Z4 3.18127 -0.00005 0.00000 -0.00070 -0.00070 3.18056 X5 3.18127 -0.00005 0.00000 -0.00070 -0.00070 3.18056 Y5 0.80232 -0.00009 0.00000 -0.00138 -0.00138 0.80094 Z5 3.18127 -0.00005 0.00000 -0.00070 -0.00070 3.18056 X6 -1.98183 -0.00015 0.00000 -0.00006 -0.00006 -1.98189 Y6 -1.98183 -0.00015 0.00000 -0.00006 -0.00006 -1.98189 Z6 1.98183 0.00015 0.00000 0.00006 0.00006 1.98189 X7 -3.18127 0.00005 0.00000 0.00070 0.00070 -3.18056 Y7 -0.80232 0.00009 0.00000 0.00138 0.00138 -0.80094 Z7 3.18127 -0.00005 0.00000 -0.00070 -0.00070 3.18056 X8 -3.18127 0.00005 0.00000 0.00070 0.00070 -3.18056 Y8 -3.18127 0.00005 0.00000 0.00070 0.00070 -3.18056 Z8 0.80232 -0.00009 0.00000 -0.00138 -0.00138 0.80094 X9 -0.80232 0.00009 0.00000 0.00138 0.00138 -0.80094 Y9 -3.18127 0.00005 0.00000 0.00070 0.00070 -3.18056 Z9 3.18127 -0.00005 0.00000 -0.00070 -0.00070 3.18056 X10 -1.98183 -0.00015 0.00000 -0.00006 -0.00006 -1.98189 Y10 1.98183 0.00015 0.00000 0.00006 0.00006 1.98189 Z10 -1.98183 -0.00015 0.00000 -0.00006 -0.00006 -1.98189 X11 -0.80232 0.00009 0.00000 0.00138 0.00138 -0.80094 Y11 3.18127 -0.00005 0.00000 -0.00070 -0.00070 3.18056 Z11 -3.18127 0.00005 0.00000 0.00070 0.00070 -3.18056 X12 -3.18127 0.00005 0.00000 0.00070 0.00070 -3.18056 Y12 0.80232 -0.00009 0.00000 -0.00138 -0.00138 0.80094 Z12 -3.18127 0.00005 0.00000 0.00070 0.00070 -3.18056 X13 -3.18127 0.00005 0.00000 0.00070 0.00070 -3.18056 Y13 3.18127 -0.00005 0.00000 -0.00070 -0.00070 3.18056 Z13 -0.80232 0.00009 0.00000 0.00138 0.00138 -0.80094 X14 1.98183 0.00015 0.00000 0.00006 0.00006 1.98189 Y14 -1.98183 -0.00015 0.00000 -0.00006 -0.00006 -1.98189 Z14 -1.98183 -0.00015 0.00000 -0.00006 -0.00006 -1.98189 X15 3.18127 -0.00005 0.00000 -0.00070 -0.00070 3.18056 Y15 -0.80232 0.00009 0.00000 0.00138 0.00138 -0.80094 Z15 -3.18127 0.00005 0.00000 0.00070 0.00070 -3.18056 X16 3.18127 -0.00005 0.00000 -0.00070 -0.00070 3.18056 Y16 -3.18127 0.00005 0.00000 0.00070 0.00070 -3.18056 Z16 -0.80232 0.00009 0.00000 0.00138 0.00138 -0.80094 X17 0.80232 -0.00009 0.00000 -0.00138 -0.00138 0.80094 Y17 -3.18127 0.00005 0.00000 0.00070 0.00070 -3.18056 Z17 -3.18127 0.00005 0.00000 0.00070 0.00070 -3.18056 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.001384 0.001800 YES RMS Displacement 0.000828 0.001200 YES Predicted change in Energy=-1.212802D-06 Optimization completed. -- Stationary point found. 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,0.01065993,0.01188678,0.01297685,-0.00813094,-0.01065993,-0.00957580, 0.09969983,0.10177890,0.14579580\\0.,0.,0.,-0.00015319,-0.00015319,-0. 00015319,0.00004998,0.00004998,0.00008817,0.00008817,0.00004998,0.0000 4998,0.00004998,0.00008817,0.00004998,0.00015319,0.00015319,-0.0001531 9,-0.00004998,-0.00008817,0.00004998,-0.00004998,-0.00004998,0.0000881 7,-0.00008817,-0.00004998,0.00004998,0.00015319,-0.00015319,0.00015319 ,-0.00008817,0.00004998,-0.00004998,-0.00004998,0.00008817,-0.00004998 ,-0.00004998,0.00004998,-0.00008817,-0.00015319,0.00015319,0.00015319, 0.00004998,-0.00008817,-0.00004998,0.00004998,-0.00004998,-0.00008817, 0.00008817,-0.00004998,-0.00004998\\\@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 2 minutes 5.6 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat May 12 15:47:33 2018.