Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12908. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\3rd year labs project\CMBPCH3-sym-Td-f req.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- CMBPCH3-sym-Td-freq ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04896 1.04896 1.04896 H 0.42407 1.68333 1.68333 H 1.68333 0.42407 1.68333 H 1.68333 1.68333 0.42407 C -1.04896 -1.04896 1.04896 H -1.68333 -0.42407 1.68333 H -1.68333 -1.68333 0.42407 H -0.42407 -1.68333 1.68333 C 1.04896 -1.04896 -1.04896 H 0.42407 -1.68333 -1.68333 H 1.68333 -0.42407 -1.68333 H 1.68333 -1.68333 -0.42407 C -1.04896 1.04896 -1.04896 H -0.42407 1.68333 -1.68333 H -1.68333 0.42407 -1.68333 H -1.68333 1.68333 -0.42407 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048956 1.048956 1.048956 2 1 0 0.424065 1.683330 1.683330 3 1 0 1.683330 0.424065 1.683330 4 1 0 1.683330 1.683330 0.424065 5 6 0 -1.048956 -1.048956 1.048956 6 1 0 -1.683330 -0.424065 1.683330 7 1 0 -1.683330 -1.683330 0.424065 8 1 0 -0.424065 -1.683330 1.683330 9 6 0 1.048956 -1.048956 -1.048956 10 1 0 0.424065 -1.683330 -1.683330 11 1 0 1.683330 -0.424065 -1.683330 12 1 0 1.683330 -1.683330 -0.424065 13 6 0 -1.048956 1.048956 -1.048956 14 1 0 -0.424065 1.683330 -1.683330 15 1 0 -1.683330 0.424065 -1.683330 16 1 0 -1.683330 1.683330 -0.424065 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093321 0.000000 3 H 1.093321 1.780870 0.000000 4 H 1.093321 1.780870 1.780870 0.000000 5 C 2.966895 3.168218 3.168218 3.914238 0.000000 6 H 3.168218 2.980307 3.471847 4.166685 1.093321 7 H 3.914238 4.166685 4.166685 4.761176 1.093321 8 H 3.168218 3.471847 2.980307 4.166685 1.093321 9 C 2.966895 3.914238 3.168218 3.168218 2.966895 10 H 3.914238 4.761176 4.166685 4.166685 3.168218 11 H 3.168218 4.166685 3.471847 2.980307 3.914238 12 H 3.168218 4.166685 2.980307 3.471847 3.168218 13 C 2.966895 3.168218 3.914238 3.168218 2.966895 14 H 3.168218 3.471847 4.166685 2.980307 3.914238 15 H 3.914238 4.166685 4.761176 4.166685 3.168218 16 H 3.168218 2.980307 4.166685 3.471847 3.168218 17 P 1.816845 2.418064 2.418064 2.418064 1.816845 6 7 8 9 10 6 H 0.000000 7 H 1.780870 0.000000 8 H 1.780870 1.780870 0.000000 9 C 3.914238 3.168218 3.168218 0.000000 10 H 4.166685 2.980307 3.471847 1.093321 0.000000 11 H 4.761176 4.166685 4.166685 1.093321 1.780870 12 H 4.166685 3.471847 2.980307 1.093321 1.780870 13 C 3.168218 3.168218 3.914238 2.966895 3.168218 14 H 4.166685 4.166685 4.761176 3.168218 3.471847 15 H 3.471847 2.980307 4.166685 3.168218 2.980307 16 H 2.980307 3.471847 4.166685 3.914238 4.166685 17 P 2.418064 2.418064 2.418064 1.816845 2.418064 11 12 13 14 15 11 H 0.000000 12 H 1.780870 0.000000 13 C 3.168218 3.914238 0.000000 14 H 2.980307 4.166685 1.093321 0.000000 15 H 3.471847 4.166685 1.093321 1.780870 0.000000 16 H 4.166685 4.761176 1.093321 1.780870 1.780870 17 P 2.418064 2.418064 1.816845 2.418064 2.418064 16 17 16 H 0.000000 17 P 2.418064 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048956 1.048956 1.048956 2 1 0 0.424065 1.683330 1.683330 3 1 0 1.683330 0.424065 1.683330 4 1 0 1.683330 1.683330 0.424065 5 6 0 -1.048956 -1.048956 1.048956 6 1 0 -1.683330 -0.424065 1.683330 7 1 0 -1.683330 -1.683330 0.424065 8 1 0 -0.424065 -1.683330 1.683330 9 6 0 1.048956 -1.048956 -1.048956 10 1 0 0.424065 -1.683330 -1.683330 11 1 0 1.683330 -0.424065 -1.683330 12 1 0 1.683330 -1.683330 -0.424065 13 6 0 -1.048956 1.048956 -1.048956 14 1 0 -0.424065 1.683330 -1.683330 15 1 0 -1.683330 0.424065 -1.683330 16 1 0 -1.683330 1.683330 -0.424065 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080633 3.3080633 3.3080633 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 262.6466904011 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827173408 A.U. after 10 cycles NFock= 10 Conv=0.74D-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 0.10539602D+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= 3.22D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.65D-02 3.20D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.79D-04 4.51D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.97D-06 4.87D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.02D-08 2.60D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.09D-11 1.82D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.44D-13 8.82D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34275 -10.37620 -10.37620 -10.37620 -10.37619 Alpha occ. eigenvalues -- -6.80817 -4.96971 -4.96971 -4.96971 -0.99267 Alpha occ. eigenvalues -- -0.89083 -0.89083 -0.89083 -0.73286 -0.63376 Alpha occ. eigenvalues -- -0.63376 -0.63376 -0.60234 -0.60234 -0.57886 Alpha occ. eigenvalues -- -0.57886 -0.57886 -0.53916 -0.53916 -0.53916 Alpha virt. eigenvalues -- -0.11008 -0.11008 -0.11008 -0.10167 -0.05127 Alpha virt. eigenvalues -- -0.04117 -0.04117 -0.03836 -0.03836 -0.03836 Alpha virt. eigenvalues -- 0.00625 0.00625 0.00625 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19732 0.19732 0.19732 0.24749 Alpha virt. eigenvalues -- 0.24749 0.29692 0.43556 0.43556 0.43556 Alpha virt. eigenvalues -- 0.46710 0.46710 0.46710 0.47363 0.56970 Alpha virt. eigenvalues -- 0.56970 0.57674 0.57674 0.57674 0.68540 Alpha virt. eigenvalues -- 0.68540 0.68540 0.69744 0.69744 0.69744 Alpha virt. eigenvalues -- 0.71090 0.71588 0.71588 0.71588 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81613 0.81613 0.81613 1.09579 Alpha virt. eigenvalues -- 1.09579 1.09579 1.22834 1.22834 1.22834 Alpha virt. eigenvalues -- 1.23822 1.30738 1.30738 1.50595 1.50595 Alpha virt. eigenvalues -- 1.50595 1.75100 1.85204 1.85204 1.85204 Alpha virt. eigenvalues -- 1.85302 1.87362 1.87362 1.87947 1.87947 Alpha virt. eigenvalues -- 1.87947 1.93232 1.93232 1.93232 1.96535 Alpha virt. eigenvalues -- 1.96535 1.96535 2.14727 2.14727 2.14727 Alpha virt. eigenvalues -- 2.19163 2.19163 2.19163 2.19470 2.19470 Alpha virt. eigenvalues -- 2.41846 2.47393 2.47393 2.47393 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65367 2.65367 2.65367 2.67372 Alpha virt. eigenvalues -- 2.67372 2.67372 2.95825 3.00669 3.00669 Alpha virt. eigenvalues -- 3.00669 3.22435 3.22435 3.22435 3.24305 Alpha virt. eigenvalues -- 3.24305 3.25123 3.25123 3.25123 3.34988 Alpha virt. eigenvalues -- 4.26254 4.27344 4.27344 4.27344 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34275 -10.37620 -10.37620 -10.37620 -10.37619 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 5 2PZ -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 6 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 7 3PX 0.00004 0.00047 0.00027 0.00027 0.00135 8 3PY 0.00004 0.00027 0.00027 0.00047 0.00135 9 3PZ 0.00004 0.00027 0.00047 0.00027 0.00135 10 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 13 4XY -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 14 4XZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 15 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 17 2S -0.00033 0.00157 0.00082 0.00082 0.00047 18 3PX -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 19 3PY 0.00003 0.00001 0.00009 0.00006 0.00008 20 3PZ 0.00003 0.00001 0.00006 0.00009 0.00008 21 3 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 22 2S -0.00033 0.00082 0.00082 0.00157 0.00047 23 3PX 0.00003 0.00006 0.00009 0.00001 0.00008 24 3PY -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 25 3PZ 0.00003 0.00009 0.00006 0.00001 0.00008 26 4 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 27 2S -0.00033 0.00082 0.00157 0.00082 0.00047 28 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 29 3PY 0.00003 0.00009 0.00001 0.00006 0.00008 30 3PZ -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 31 5 C 1S 0.00000 -0.49646 0.49646 -0.49646 0.49650 32 2S 0.00007 -0.02504 0.02504 -0.02504 0.02531 33 2PX 0.00005 -0.00016 0.00011 -0.00011 0.00011 34 2PY 0.00005 -0.00011 0.00011 -0.00016 0.00011 35 2PZ -0.00005 0.00011 -0.00016 0.00011 -0.00011 36 3S 0.00069 0.00776 -0.00776 0.00776 -0.00964 37 3PX -0.00004 0.00047 -0.00027 0.00027 -0.00135 38 3PY -0.00004 0.00027 -0.00027 0.00047 -0.00135 39 3PZ 0.00004 -0.00027 0.00047 -0.00027 0.00135 40 4XX -0.00004 0.00447 -0.00453 0.00453 -0.00452 41 4YY -0.00004 0.00453 -0.00453 0.00447 -0.00452 42 4ZZ -0.00004 0.00453 -0.00447 0.00453 -0.00452 43 4XY -0.00008 0.00005 -0.00008 0.00005 -0.00012 44 4XZ 0.00008 -0.00005 0.00005 -0.00008 0.00012 45 4YZ 0.00008 -0.00008 0.00005 -0.00005 0.00012 46 6 H 1S -0.00007 0.00005 -0.00005 0.00009 0.00000 47 2S -0.00033 -0.00082 0.00082 -0.00157 0.00047 48 3PX -0.00003 0.00006 -0.00009 0.00001 -0.00008 49 3PY 0.00001 -0.00007 0.00007 -0.00010 0.00009 50 3PZ 0.00003 -0.00009 0.00006 -0.00001 0.00008 51 7 H 1S -0.00007 0.00005 -0.00009 0.00005 0.00000 52 2S -0.00033 -0.00082 0.00157 -0.00082 0.00047 53 3PX -0.00003 0.00006 -0.00001 0.00009 -0.00008 54 3PY -0.00003 0.00009 -0.00001 0.00006 -0.00008 55 3PZ -0.00001 0.00007 -0.00010 0.00007 -0.00009 56 8 H 1S -0.00007 0.00009 -0.00005 0.00005 0.00000 57 2S -0.00033 -0.00157 0.00082 -0.00082 0.00047 58 3PX 0.00001 -0.00010 0.00007 -0.00007 0.00009 59 3PY -0.00003 0.00001 -0.00009 0.00006 -0.00008 60 3PZ 0.00003 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44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51538 47 2S 0.27860 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51538 52 2S 0.27860 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51538 57 2S 0.27860 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68073 63 2PX 0.71145 64 2PY 0.71145 65 2PZ 0.71145 66 3S 0.69089 67 3PX 0.34134 68 3PY 0.34134 69 3PZ 0.34134 70 4XX -0.01113 71 4YY -0.01113 72 4ZZ -0.01113 73 4XY 0.00731 74 4XZ 0.00731 75 4YZ 0.00731 76 10 H 1S 0.51538 77 2S 0.27860 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51538 82 2S 0.27860 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51538 87 2S 0.27860 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68073 93 2PX 0.71145 94 2PY 0.71145 95 2PZ 0.71145 96 3S 0.69089 97 3PX 0.34134 98 3PY 0.34134 99 3PZ 0.34134 100 4XX -0.01113 101 4YY -0.01113 102 4ZZ -0.01113 103 4XY 0.00731 104 4XZ 0.00731 105 4YZ 0.00731 106 14 H 1S 0.51538 107 2S 0.27860 108 3PX 0.00399 109 3PY 0.00442 110 3PZ 0.00442 111 15 H 1S 0.51538 112 2S 0.27860 113 3PX 0.00442 114 3PY 0.00399 115 3PZ 0.00442 116 16 H 1S 0.51538 117 2S 0.27860 118 3PX 0.00442 119 3PY 0.00442 120 3PZ 0.00399 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21038 127 3PX 0.79622 128 3PY 0.79622 129 3PZ 0.79622 130 4S 0.15053 131 4PX 0.13244 132 4PY 0.13244 133 4PZ 0.13244 134 5XX 0.00067 135 5YY 0.00067 136 5ZZ 0.00067 137 5XY 0.05757 138 5XZ 0.05757 139 5YZ 0.05757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135309 0.377534 0.377534 0.377534 -0.032221 -0.001794 2 H 0.377534 0.484087 -0.016333 -0.016333 -0.001794 0.000788 3 H 0.377534 -0.016333 0.484087 -0.016333 -0.001794 -0.000137 4 H 0.377534 -0.016333 -0.016333 0.484087 0.001668 0.000006 5 C -0.032221 -0.001794 -0.001794 0.001668 5.135309 0.377534 6 H -0.001794 0.000788 -0.000137 0.000006 0.377534 0.484087 7 H 0.001668 0.000006 0.000006 -0.000029 0.377534 -0.016333 8 H -0.001794 -0.000137 0.000788 0.000006 0.377534 -0.016333 9 C -0.032221 0.001668 -0.001794 -0.001794 -0.032221 0.001668 10 H 0.001668 -0.000029 0.000006 0.000006 -0.001794 0.000006 11 H -0.001794 0.000006 -0.000137 0.000788 0.001668 -0.000029 12 H -0.001794 0.000006 0.000788 -0.000137 -0.001794 0.000006 13 C -0.032221 -0.001794 0.001668 -0.001794 -0.032221 -0.001794 14 H -0.001794 -0.000137 0.000006 0.000788 0.001668 0.000006 15 H 0.001668 0.000006 -0.000029 0.000006 -0.001794 -0.000137 16 H -0.001794 0.000788 0.000006 -0.000137 -0.001794 0.000788 17 P 0.344997 -0.021519 -0.021519 -0.021519 0.344997 -0.021519 7 8 9 10 11 12 1 C 0.001668 -0.001794 -0.032221 0.001668 -0.001794 -0.001794 2 H 0.000006 -0.000137 0.001668 -0.000029 0.000006 0.000006 3 H 0.000006 0.000788 -0.001794 0.000006 -0.000137 0.000788 4 H -0.000029 0.000006 -0.001794 0.000006 0.000788 -0.000137 5 C 0.377534 0.377534 -0.032221 -0.001794 0.001668 -0.001794 6 H -0.016333 -0.016333 0.001668 0.000006 -0.000029 0.000006 7 H 0.484087 -0.016333 -0.001794 0.000788 0.000006 -0.000137 8 H -0.016333 0.484087 -0.001794 -0.000137 0.000006 0.000788 9 C -0.001794 -0.001794 5.135309 0.377534 0.377534 0.377534 10 H 0.000788 -0.000137 0.377534 0.484087 -0.016333 -0.016333 11 H 0.000006 0.000006 0.377534 -0.016333 0.484087 -0.016333 12 H -0.000137 0.000788 0.377534 -0.016333 -0.016333 0.484087 13 C -0.001794 0.001668 -0.032221 -0.001794 -0.001794 0.001668 14 H 0.000006 -0.000029 -0.001794 -0.000137 0.000788 0.000006 15 H 0.000788 0.000006 -0.001794 0.000788 -0.000137 0.000006 16 H -0.000137 0.000006 0.001668 0.000006 0.000006 -0.000029 17 P -0.021519 -0.021519 0.344997 -0.021519 -0.021519 -0.021519 13 14 15 16 17 1 C -0.032221 -0.001794 0.001668 -0.001794 0.344997 2 H -0.001794 -0.000137 0.000006 0.000788 -0.021519 3 H 0.001668 0.000006 -0.000029 0.000006 -0.021519 4 H -0.001794 0.000788 0.000006 -0.000137 -0.021519 5 C -0.032221 0.001668 -0.001794 -0.001794 0.344997 6 H -0.001794 0.000006 -0.000137 0.000788 -0.021519 7 H -0.001794 0.000006 0.000788 -0.000137 -0.021519 8 H 0.001668 -0.000029 0.000006 0.000006 -0.021519 9 C -0.032221 -0.001794 -0.001794 0.001668 0.344997 10 H -0.001794 -0.000137 0.000788 0.000006 -0.021519 11 H -0.001794 0.000788 -0.000137 0.000006 -0.021519 12 H 0.001668 0.000006 0.000006 -0.000029 -0.021519 13 C 5.135309 0.377534 0.377534 0.377534 0.344997 14 H 0.377534 0.484087 -0.016333 -0.016333 -0.021519 15 H 0.377534 -0.016333 0.484087 -0.016333 -0.021519 16 H 0.377534 -0.016333 -0.016333 0.484087 -0.021519 17 P 0.344997 -0.021519 -0.021519 -0.021519 13.154600 Mulliken charges: 1 1 C -0.510480 2 H 0.193191 3 H 0.193191 4 H 0.193191 5 C -0.510480 6 H 0.193191 7 H 0.193191 8 H 0.193191 9 C -0.510480 10 H 0.193191 11 H 0.193191 12 H 0.193191 13 C -0.510480 14 H 0.193191 15 H 0.193191 16 H 0.193191 17 P 0.723636 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069091 5 C 0.069091 9 C 0.069091 13 C 0.069091 17 P 0.723636 APT charges: 1 1 C -0.269166 2 H 0.068638 3 H 0.068638 4 H 0.068638 5 C -0.269166 6 H 0.068638 7 H 0.068638 8 H 0.068638 9 C -0.269166 10 H 0.068638 11 H 0.068638 12 H 0.068638 13 C -0.269166 14 H 0.068638 15 H 0.068638 16 H 0.068638 17 P 1.253004 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063251 5 C -0.063251 9 C -0.063251 13 C -0.063251 17 P 1.253004 Electronic spatial extent (au): = 603.2150 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= -31.2702 YY= -31.2702 ZZ= -31.2702 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= 1.9562 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9462 YYYY= -246.9462 ZZZZ= -246.9462 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4486 XXZZ= -74.4486 YYZZ= -74.4486 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626466904011D+02 E-N=-1.693509714784D+03 KE= 4.978521401344D+02 Symmetry A KE= 2.853341046126D+02 Symmetry B1 KE= 7.083934517394D+01 Symmetry B2 KE= 7.083934517394D+01 Symmetry B3 KE= 7.083934517394D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342750 106.043709 2 (T2)--O -10.376197 15.881657 3 (T2)--O -10.376197 15.881657 4 (T2)--O -10.376197 15.881657 5 (A1)--O -10.376192 15.882464 6 (A1)--O -6.808166 15.682450 7 (T2)--O -4.969709 14.704869 8 (T2)--O -4.969709 14.704869 9 (T2)--O -4.969709 14.704869 10 (A1)--O -0.992673 1.498869 11 (T2)--O -0.890828 1.374079 12 (T2)--O -0.890828 1.374079 13 (T2)--O -0.890828 1.374079 14 (A1)--O -0.732858 1.628293 15 (T2)--O -0.633760 1.029133 16 (T2)--O -0.633760 1.029133 17 (T2)--O -0.633760 1.029133 18 (E)--O -0.602342 0.965633 19 (E)--O -0.602342 0.965633 20 (T1)--O -0.578860 1.048107 21 (T1)--O -0.578860 1.048107 22 (T1)--O -0.578860 1.048107 23 (T2)--O -0.539156 1.381827 24 (T2)--O -0.539156 1.381827 25 (T2)--O -0.539156 1.381827 26 (T2)--V -0.110084 1.504672 27 (T2)--V -0.110084 1.504672 28 (T2)--V -0.110084 1.504672 29 (A1)--V -0.101667 0.892915 30 (A1)--V -0.051274 2.725279 31 (E)--V -0.041167 0.829286 32 (E)--V -0.041167 0.829286 33 (T2)--V -0.038364 0.862649 34 (T2)--V -0.038364 0.862649 35 (T2)--V -0.038364 0.862649 36 (T2)--V 0.006249 1.143931 37 (T2)--V 0.006249 1.143931 38 (T2)--V 0.006249 1.143931 39 (T1)--V 0.025572 1.012077 40 (T1)--V 0.025572 1.012077 41 (T1)--V 0.025572 1.012077 42 (T2)--V 0.197325 1.951494 43 (T2)--V 0.197325 1.951494 44 (T2)--V 0.197325 1.951494 45 (E)--V 0.247488 1.735073 46 (E)--V 0.247488 1.735073 47 (A1)--V 0.296922 1.651339 48 (T2)--V 0.435561 1.925514 49 (T2)--V 0.435561 1.925514 50 (T2)--V 0.435561 1.925514 51 (T2)--V 0.467102 1.878162 52 (T2)--V 0.467102 1.878162 53 (T2)--V 0.467102 1.878162 54 (A1)--V 0.473630 1.859511 55 (E)--V 0.569698 1.891045 56 (E)--V 0.569698 1.891045 57 (T1)--V 0.576745 1.779732 58 (T1)--V 0.576745 1.779732 59 (T1)--V 0.576745 1.779732 60 (T2)--V 0.685400 2.265692 61 (T2)--V 0.685400 2.265692 62 (T2)--V 0.685400 2.265692 63 (T1)--V 0.697437 2.477226 64 (T1)--V 0.697437 2.477226 65 (T1)--V 0.697437 2.477226 66 (A1)--V 0.710895 2.551492 67 (T2)--V 0.715884 2.656836 68 (T2)--V 0.715884 2.656836 69 (T2)--V 0.715884 2.656836 70 (E)--V 0.741104 2.422080 71 (E)--V 0.741104 2.422080 72 (T2)--V 0.816130 2.751745 73 (T2)--V 0.816130 2.751745 74 (T2)--V 0.816130 2.751745 75 (T2)--V 1.095793 2.255037 76 (T2)--V 1.095793 2.255037 77 (T2)--V 1.095793 2.255037 78 (T1)--V 1.228338 2.454630 79 (T1)--V 1.228338 2.454630 80 (T1)--V 1.228338 2.454630 81 (A1)--V 1.238221 2.314480 82 (E)--V 1.307378 2.554217 83 (E)--V 1.307378 2.554217 84 (T2)--V 1.505947 2.729548 85 (T2)--V 1.505947 2.729548 86 (T2)--V 1.505947 2.729548 87 (A1)--V 1.750999 3.728523 88 (T1)--V 1.852039 2.841317 89 (T1)--V 1.852039 2.841317 90 (T1)--V 1.852039 2.841317 91 (A2)--V 1.853021 2.835361 92 (E)--V 1.873619 3.112738 93 (E)--V 1.873619 3.112738 94 (T2)--V 1.879469 3.196094 95 (T2)--V 1.879469 3.196094 96 (T2)--V 1.879469 3.196094 97 (T1)--V 1.932321 3.276242 98 (T1)--V 1.932321 3.276242 99 (T1)--V 1.932321 3.276242 100 (T2)--V 1.965350 3.591716 101 (T2)--V 1.965350 3.591716 102 (T2)--V 1.965350 3.591716 103 (T1)--V 2.147272 3.209613 104 (T1)--V 2.147272 3.209613 105 (T1)--V 2.147272 3.209613 106 (T2)--V 2.191631 3.328658 107 (T2)--V 2.191631 3.328658 108 (T2)--V 2.191631 3.328658 109 (E)--V 2.194697 3.379822 110 (E)--V 2.194697 3.379822 111 (A1)--V 2.418463 3.505868 112 (T2)--V 2.473925 3.538876 113 (T2)--V 2.473925 3.538876 114 (T2)--V 2.473925 3.538876 115 (E)--V 2.611372 3.783944 116 (E)--V 2.611372 3.783944 117 (T1)--V 2.653668 3.780499 118 (T1)--V 2.653668 3.780499 119 (T1)--V 2.653668 3.780499 120 (T2)--V 2.673720 3.825141 121 (T2)--V 2.673720 3.825141 122 (T2)--V 2.673720 3.825141 123 (A1)--V 2.958251 5.191954 124 (T2)--V 3.006688 4.925805 125 (T2)--V 3.006688 4.925805 126 (T2)--V 3.006688 4.925805 127 (T2)--V 3.224347 5.073215 128 (T2)--V 3.224347 5.073215 129 (T2)--V 3.224347 5.073215 130 (E)--V 3.243054 5.075891 131 (E)--V 3.243054 5.075891 132 (T1)--V 3.251232 5.055180 133 (T1)--V 3.251232 5.055180 134 (T1)--V 3.251232 5.055180 135 (A1)--V 3.349879 10.515163 136 (A1)--V 4.262541 9.986416 137 (T2)--V 4.273442 10.004695 138 (T2)--V 4.273442 10.004695 139 (T2)--V 4.273442 10.004695 Total kinetic energy from orbitals= 4.978521401344D+02 Exact polarizability: 60.539 0.000 60.539 0.000 0.000 60.539 Approx polarizability: 83.333 0.000 83.333 0.000 0.000 83.333 ******************************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: CMBPCH3-sym-Td-freq Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25537 2 C 1 S Val( 2S) 1.20602 -0.52906 3 C 1 S Ryd( 3S) 0.00142 1.00806 4 C 1 S Ryd( 4S) 0.00001 4.10822 5 C 1 px Val( 2p) 1.28182 -0.31704 6 C 1 px Ryd( 3p) 0.00146 0.48981 7 C 1 py Val( 2p) 1.28182 -0.31704 8 C 1 py Ryd( 3p) 0.00146 0.48981 9 C 1 pz Val( 2p) 1.28182 -0.31704 10 C 1 pz Ryd( 3p) 0.00146 0.48981 11 C 1 dxy Ryd( 3d) 0.00094 2.23926 12 C 1 dxz Ryd( 3d) 0.00094 2.23926 13 C 1 dyz Ryd( 3d) 0.00094 2.23926 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75458 15 C 1 dz2 Ryd( 3d) 0.00010 1.75458 16 H 2 S Val( 1S) 0.70122 -0.07632 17 H 2 S Ryd( 2S) 0.00056 0.49632 18 H 2 px Ryd( 2p) 0.00014 2.35348 19 H 2 py Ryd( 2p) 0.00017 2.37099 20 H 2 pz Ryd( 2p) 0.00017 2.37099 21 H 3 S Val( 1S) 0.70122 -0.07632 22 H 3 S Ryd( 2S) 0.00056 0.49632 23 H 3 px Ryd( 2p) 0.00017 2.37099 24 H 3 py Ryd( 2p) 0.00014 2.35348 25 H 3 pz Ryd( 2p) 0.00017 2.37099 26 H 4 S Val( 1S) 0.70122 -0.07632 27 H 4 S Ryd( 2S) 0.00056 0.49632 28 H 4 px Ryd( 2p) 0.00017 2.37099 29 H 4 py Ryd( 2p) 0.00017 2.37099 30 H 4 pz Ryd( 2p) 0.00014 2.35348 31 C 5 S Cor( 1S) 1.99942 -10.25537 32 C 5 S Val( 2S) 1.20602 -0.52906 33 C 5 S Ryd( 3S) 0.00142 1.00806 34 C 5 S Ryd( 4S) 0.00001 4.10822 35 C 5 px Val( 2p) 1.28182 -0.31704 36 C 5 px Ryd( 3p) 0.00146 0.48981 37 C 5 py Val( 2p) 1.28182 -0.31704 38 C 5 py Ryd( 3p) 0.00146 0.48981 39 C 5 pz Val( 2p) 1.28182 -0.31704 40 C 5 pz Ryd( 3p) 0.00146 0.48981 41 C 5 dxy Ryd( 3d) 0.00094 2.23926 42 C 5 dxz Ryd( 3d) 0.00094 2.23926 43 C 5 dyz Ryd( 3d) 0.00094 2.23926 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75458 45 C 5 dz2 Ryd( 3d) 0.00010 1.75458 46 H 6 S Val( 1S) 0.70122 -0.07632 47 H 6 S Ryd( 2S) 0.00056 0.49632 48 H 6 px Ryd( 2p) 0.00017 2.37099 49 H 6 py Ryd( 2p) 0.00014 2.35348 50 H 6 pz Ryd( 2p) 0.00017 2.37099 51 H 7 S Val( 1S) 0.70122 -0.07632 52 H 7 S Ryd( 2S) 0.00056 0.49632 53 H 7 px Ryd( 2p) 0.00017 2.37099 54 H 7 py Ryd( 2p) 0.00017 2.37099 55 H 7 pz Ryd( 2p) 0.00014 2.35348 56 H 8 S Val( 1S) 0.70122 -0.07632 57 H 8 S Ryd( 2S) 0.00056 0.49632 58 H 8 px Ryd( 2p) 0.00014 2.35348 59 H 8 py Ryd( 2p) 0.00017 2.37099 60 H 8 pz Ryd( 2p) 0.00017 2.37099 61 C 9 S Cor( 1S) 1.99942 -10.25537 62 C 9 S Val( 2S) 1.20602 -0.52906 63 C 9 S Ryd( 3S) 0.00142 1.00806 64 C 9 S Ryd( 4S) 0.00001 4.10822 65 C 9 px Val( 2p) 1.28182 -0.31704 66 C 9 px Ryd( 3p) 0.00146 0.48981 67 C 9 py Val( 2p) 1.28182 -0.31704 68 C 9 py Ryd( 3p) 0.00146 0.48981 69 C 9 pz Val( 2p) 1.28182 -0.31704 70 C 9 pz Ryd( 3p) 0.00146 0.48981 71 C 9 dxy Ryd( 3d) 0.00094 2.23926 72 C 9 dxz Ryd( 3d) 0.00094 2.23926 73 C 9 dyz Ryd( 3d) 0.00094 2.23926 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75458 75 C 9 dz2 Ryd( 3d) 0.00010 1.75458 76 H 10 S Val( 1S) 0.70122 -0.07632 77 H 10 S Ryd( 2S) 0.00056 0.49632 78 H 10 px Ryd( 2p) 0.00014 2.35348 79 H 10 py Ryd( 2p) 0.00017 2.37099 80 H 10 pz Ryd( 2p) 0.00017 2.37099 81 H 11 S Val( 1S) 0.70122 -0.07632 82 H 11 S Ryd( 2S) 0.00056 0.49632 83 H 11 px Ryd( 2p) 0.00017 2.37099 84 H 11 py Ryd( 2p) 0.00014 2.35348 85 H 11 pz Ryd( 2p) 0.00017 2.37099 86 H 12 S Val( 1S) 0.70122 -0.07632 87 H 12 S Ryd( 2S) 0.00056 0.49632 88 H 12 px Ryd( 2p) 0.00017 2.37099 89 H 12 py Ryd( 2p) 0.00017 2.37099 90 H 12 pz Ryd( 2p) 0.00014 2.35348 91 C 13 S Cor( 1S) 1.99942 -10.25537 92 C 13 S Val( 2S) 1.20602 -0.52906 93 C 13 S Ryd( 3S) 0.00142 1.00806 94 C 13 S Ryd( 4S) 0.00001 4.10822 95 C 13 px Val( 2p) 1.28182 -0.31704 96 C 13 px Ryd( 3p) 0.00146 0.48981 97 C 13 py Val( 2p) 1.28182 -0.31704 98 C 13 py Ryd( 3p) 0.00146 0.48981 99 C 13 pz Val( 2p) 1.28182 -0.31704 100 C 13 pz Ryd( 3p) 0.00146 0.48981 101 C 13 dxy Ryd( 3d) 0.00094 2.23926 102 C 13 dxz Ryd( 3d) 0.00094 2.23926 103 C 13 dyz Ryd( 3d) 0.00094 2.23926 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75458 105 C 13 dz2 Ryd( 3d) 0.00010 1.75458 106 H 14 S Val( 1S) 0.70122 -0.07632 107 H 14 S Ryd( 2S) 0.00056 0.49632 108 H 14 px Ryd( 2p) 0.00014 2.35348 109 H 14 py Ryd( 2p) 0.00017 2.37099 110 H 14 pz Ryd( 2p) 0.00017 2.37099 111 H 15 S Val( 1S) 0.70122 -0.07632 112 H 15 S Ryd( 2S) 0.00056 0.49632 113 H 15 px Ryd( 2p) 0.00017 2.37099 114 H 15 py Ryd( 2p) 0.00014 2.35348 115 H 15 pz Ryd( 2p) 0.00017 2.37099 116 H 16 S Val( 1S) 0.70122 -0.07632 117 H 16 S Ryd( 2S) 0.00056 0.49632 118 H 16 px Ryd( 2p) 0.00017 2.37099 119 H 16 py Ryd( 2p) 0.00017 2.37099 120 H 16 pz Ryd( 2p) 0.00014 2.35348 121 P 17 S Cor( 1S) 2.00000 -76.49199 122 P 17 S Cor( 2S) 1.99865 -7.46614 123 P 17 S Val( 3S) 1.03744 -0.56911 124 P 17 S Ryd( 4S) 0.00205 0.50149 125 P 17 S Ryd( 5S) 0.00000 3.25248 126 P 17 px Cor( 2p) 1.99983 -4.96010 127 P 17 px Val( 3p) 0.75058 -0.24762 128 P 17 px Ryd( 4p) 0.00055 0.22900 129 P 17 py Cor( 2p) 1.99983 -4.96010 130 P 17 py Val( 3p) 0.75058 -0.24762 131 P 17 py Ryd( 4p) 0.00055 0.22900 132 P 17 pz Cor( 2p) 1.99983 -4.96010 133 P 17 pz Val( 3p) 0.75058 -0.24762 134 P 17 pz Ryd( 4p) 0.00055 0.22900 135 P 17 dxy Ryd( 3d) 0.01132 0.87828 136 P 17 dxz Ryd( 3d) 0.01132 0.87828 137 P 17 dyz Ryd( 3d) 0.01132 0.87828 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65122 139 P 17 dz2 Ryd( 3d) 0.00448 0.65122 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.05972 1.99942 5.05147 0.00883 7.05972 H 2 0.29774 0.00000 0.70122 0.00105 0.70226 H 3 0.29774 0.00000 0.70122 0.00105 0.70226 H 4 0.29774 0.00000 0.70122 0.00105 0.70226 C 5 -1.05972 1.99942 5.05147 0.00883 7.05972 H 6 0.29774 0.00000 0.70122 0.00105 0.70226 H 7 0.29774 0.00000 0.70122 0.00105 0.70226 H 8 0.29774 0.00000 0.70122 0.00105 0.70226 C 9 -1.05972 1.99942 5.05147 0.00883 7.05972 H 10 0.29774 0.00000 0.70122 0.00105 0.70226 H 11 0.29774 0.00000 0.70122 0.00105 0.70226 H 12 0.29774 0.00000 0.70122 0.00105 0.70226 C 13 -1.05972 1.99942 5.05147 0.00883 7.05972 H 14 0.29774 0.00000 0.70122 0.00105 0.70226 H 15 0.29774 0.00000 0.70122 0.00105 0.70226 H 16 0.29774 0.00000 0.70122 0.00105 0.70226 P 17 1.66606 9.99814 3.28917 0.04663 13.33394 ======================================================================= * Total * 1.00000 17.99581 31.90967 0.09452 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90967 ( 99.7177% of 32) Natural Minimal Basis 49.90548 ( 99.8110% of 50) Natural Rydberg Basis 0.09452 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72320 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 17 -------------------------------------------------------- Core 17.99581 ( 99.977% of 18) Valence Lewis 31.72740 ( 99.148% of 32) ================== ============================ Total Lewis 49.72320 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22650 ( 0.453% of 50) Rydberg non-Lewis 0.05030 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27680 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98385) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.4993 0.0144 0.5004 0.0117 0.5004 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 2. (1.98385) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 -0.4993 0.0144 0.5004 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 3. (1.98385) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 0.5004 0.0117 -0.4993 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 4. (1.98029) BD ( 1) C 1 - P 17 ( 59.56%) 0.7717* C 1 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 -0.4990 0.0092 -0.4990 0.0092 -0.4990 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98385) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 0.4993 -0.0144 0.5004 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98385) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 -0.5004 -0.0117 -0.4993 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98385) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.4993 -0.0144 -0.5004 -0.0117 0.5004 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98029) BD ( 1) C 5 - P 17 ( 59.56%) 0.7717* C 5 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 0.4990 -0.0092 0.4990 -0.0092 -0.4990 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98385) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.4993 0.0144 -0.5004 -0.0117 -0.5004 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 10. (1.98385) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 0.4993 -0.0144 -0.5004 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 11. (1.98385) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5004 0.0117 -0.5004 -0.0117 0.4993 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 12. (1.98029) BD ( 1) C 9 - P 17 ( 59.56%) 0.7717* C 9 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 -0.4990 0.0092 0.4990 -0.0092 0.4990 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 13. (1.98385) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.4993 -0.0144 0.5004 0.0117 -0.5004 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 14. (1.98385) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 -0.4993 0.0144 -0.5004 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* 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 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5004 -0.0117 0.5004 0.0117 0.4993 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 16. (1.98029) BD ( 1) C 13 - P 17 ( 59.56%) 0.7717* C 13 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) 0.0002 0.5017 0.0172 -0.0020 0.4990 -0.0092 -0.4990 0.0092 0.4990 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.76%) 0.0000 -0.0233 0.7797 0.0565 0.0107 0.3466 0.0107 0.3466 0.0107 0.3466 0.0960 0.0960 0.0960 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6710 0.0050 0.6828 -0.0001 -0.0118 -0.0031 0.1785 -0.1754 0.1436 0.0022 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4011 -0.0028 -0.3806 0.0058 0.7817 0.2043 -0.0995 -0.1048 0.0022 -0.1436 29. (0.00016) RY*( 4) C 1 s( 23.43%)p 2.42( 56.64%)d 0.85( 19.94%) 0.0000 0.0307 0.4807 0.0477 0.0164 -0.4342 0.0164 -0.4342 0.0164 -0.4342 0.2578 0.2578 0.2578 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.71%)p 1.18( 6.76%)d15.32( 87.53%) 32. (0.00001) RY*( 7) C 1 s( 5.15%)p 1.30( 6.72%)d17.10( 88.13%) 33. (0.00001) RY*( 8) C 1 s( 4.76%)p 1.40( 6.68%)d18.61( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.75( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.71( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.1679 -0.0992 -0.0992 37. (0.00007) RY*( 2) H 2 s( 4.61%)p20.70( 95.39%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.0992 -0.1679 -0.0992 41. (0.00007) RY*( 2) H 3 s( 4.61%)p20.70( 95.39%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.0992 -0.0992 -0.1679 45. (0.00007) RY*( 2) H 4 s( 4.61%)p20.70( 95.39%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.76%) 0.0000 -0.0233 0.7797 0.0565 -0.0107 -0.3466 -0.0107 -0.3466 0.0107 0.3466 0.0960 -0.0960 -0.0960 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6710 0.0050 0.6828 0.0001 0.0118 0.0031 0.1785 -0.1754 -0.1436 -0.0022 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4011 0.0028 0.3806 0.0058 0.7817 0.2043 0.0995 0.1048 0.0022 -0.1436 51. (0.00016) RY*( 4) C 5 s( 23.43%)p 2.42( 56.64%)d 0.85( 19.94%) 0.0000 0.0307 0.4807 0.0477 -0.0164 0.4342 -0.0164 0.4342 0.0164 -0.4342 0.2578 -0.2578 -0.2578 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.71%)p 1.18( 6.76%)d15.32( 87.53%) 54. (0.00001) RY*( 7) C 5 s( 5.15%)p 1.30( 6.72%)d17.10( 88.13%) 55. (0.00001) RY*( 8) C 5 s( 4.76%)p 1.40( 6.68%)d18.61( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.75( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.71( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.0992 0.1679 -0.0992 59. (0.00007) RY*( 2) H 6 s( 4.61%)p20.70( 95.39%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.0992 0.0992 -0.1679 63. (0.00007) RY*( 2) H 7 s( 4.61%)p20.70( 95.39%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.1679 0.0992 -0.0992 67. (0.00007) RY*( 2) H 8 s( 4.61%)p20.70( 95.39%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.76%) 0.0000 -0.0233 0.7797 0.0565 0.0107 0.3466 -0.0107 -0.3466 -0.0107 -0.3466 -0.0960 -0.0960 0.0960 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6710 0.0050 0.6828 -0.0001 -0.0118 -0.0031 0.1785 0.1754 -0.1436 -0.0022 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4011 -0.0028 -0.3806 0.0058 0.7817 0.2043 -0.0995 0.1048 -0.0022 0.1436 73. (0.00016) RY*( 4) C 9 s( 23.43%)p 2.42( 56.64%)d 0.85( 19.94%) 0.0000 0.0307 0.4807 0.0477 0.0164 -0.4342 -0.0164 0.4342 -0.0164 0.4342 -0.2578 -0.2578 0.2578 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.71%)p 1.18( 6.76%)d15.32( 87.53%) 76. (0.00001) RY*( 7) C 9 s( 5.15%)p 1.30( 6.72%)d17.10( 88.13%) 77. (0.00001) RY*( 8) C 9 s( 4.76%)p 1.40( 6.68%)d18.61( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.75( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.71( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.1679 0.0992 0.0992 81. (0.00007) RY*( 2) H 10 s( 4.61%)p20.70( 95.39%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.0992 0.1679 0.0992 85. (0.00007) RY*( 2) H 11 s( 4.61%)p20.70( 95.39%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 -0.0992 0.0992 0.1679 89. (0.00007) RY*( 2) H 12 s( 4.61%)p20.70( 95.39%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.76%) 0.0000 -0.0233 0.7797 0.0565 -0.0107 -0.3466 0.0107 0.3466 -0.0107 -0.3466 -0.0960 0.0960 -0.0960 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6710 0.0050 0.6828 0.0001 0.0118 0.0031 0.1785 0.1754 0.1436 0.0022 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4011 0.0028 0.3806 0.0058 0.7817 0.2043 0.0995 -0.1048 -0.0022 0.1436 95. (0.00016) RY*( 4) C 13 s( 23.43%)p 2.42( 56.64%)d 0.85( 19.94%) 0.0000 0.0307 0.4807 0.0477 -0.0164 0.4342 0.0164 -0.4342 -0.0164 0.4342 -0.2578 0.2578 -0.2578 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.71%)p 1.18( 6.76%)d15.32( 87.53%) 98. (0.00001) RY*( 7) C 13 s( 5.15%)p 1.30( 6.72%)d17.10( 88.13%) 99. (0.00001) RY*( 8) C 13 s( 4.76%)p 1.40( 6.68%)d18.61( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.75( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.71( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.1679 -0.0992 0.0992 103. (0.00007) RY*( 2) H 14 s( 4.61%)p20.70( 95.39%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.0992 -0.1679 0.0992 107. (0.00007) RY*( 2) H 15 s( 4.61%)p20.70( 95.39%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.21%)p 0.05( 4.79%) -0.0018 0.9758 0.0992 -0.0992 0.1679 111. (0.00007) RY*( 2) H 16 s( 4.61%)p20.70( 95.39%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00545) RY*( 1) P 17 s( 0.00%)p 1.00( 2.59%)d37.66( 97.41%) 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 -0.1210 0.9870 0.0000 0.0000 0.0000 0.0000 115. (0.00545) RY*( 2) P 17 s( 0.00%)p 1.00( 2.59%)d37.66( 97.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1210 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 0.0000 116. (0.00545) RY*( 3) P 17 s( 0.00%)p 1.00( 2.59%)d37.66( 97.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 117. (0.00448) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00205) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.1205 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1205 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.1205 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.4993 -0.0144 -0.5004 -0.0117 -0.5004 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 0.4993 -0.0144 -0.5004 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 -0.5004 -0.0117 0.4993 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 127. (0.04347) BD*( 1) C 1 - P 17 ( 40.44%) 0.6359* C 1 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) -0.0002 -0.5017 -0.0172 0.0020 0.4990 -0.0092 0.4990 -0.0092 0.4990 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7717* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 -0.4993 0.0144 -0.5004 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 0.5004 0.0117 0.4993 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.4993 0.0144 0.5004 0.0117 -0.5004 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04347) BD*( 1) C 5 - P 17 ( 40.44%) 0.6359* C 5 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) -0.0002 -0.5017 -0.0172 0.0020 -0.4990 0.0092 -0.4990 0.0092 0.4990 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7717* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5935* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.4993 -0.0144 0.5004 0.0117 0.5004 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5935* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 -0.4993 0.0144 0.5004 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5935* C 9 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5004 -0.0117 0.5004 0.0117 -0.4993 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 135. (0.04347) BD*( 1) C 9 - P 17 ( 40.44%) 0.6359* C 9 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) -0.0002 -0.5017 -0.0172 0.0020 0.4990 -0.0092 -0.4990 0.0092 -0.4990 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7717* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.4993 0.0144 -0.5004 -0.0117 0.5004 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 0.4993 -0.0144 0.5004 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0030 ( 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 13 - H 16 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.06%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5004 0.0117 -0.5004 -0.0117 -0.4993 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. (0.04347) BD*( 1) C 13 - P 17 ( 40.44%) 0.6359* C 13 s( 25.20%)p 2.97( 74.72%)d 0.00( 0.08%) -0.0002 -0.5017 -0.0172 0.0020 -0.4990 0.0092 0.4990 -0.0092 -0.4990 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7717* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 134.6 54.0 133.4 1.1 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 315.4 54.0 316.6 1.1 -- -- -- 3. BD ( 1) C 1 - H 4 124.9 45.0 123.8 45.0 1.1 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.4 54.0 136.6 1.1 -- -- -- 6. BD ( 1) C 5 - H 7 124.9 225.0 123.8 225.0 1.1 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.6 54.0 313.4 1.1 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 225.4 126.0 226.6 1.1 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 44.6 126.0 43.4 1.1 -- -- -- 11. BD ( 1) C 9 - H 12 55.1 315.0 56.2 315.0 1.1 -- -- -- 13. BD ( 1) C 13 - H 14 125.5 45.4 126.0 46.6 1.1 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 224.6 126.0 223.4 1.1 -- -- -- 15. BD ( 1) C 13 - H 16 55.1 135.0 56.2 135.0 1.1 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.71 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98385 -0.69153 135(v) 2. BD ( 1) C 1 - H 3 1.98385 -0.69153 139(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69153 131(v) 4. BD ( 1) C 1 - P 17 1.98029 -0.78584 131(g),135(g),139(g),129(v) 132(v),137(v) 5. BD ( 1) C 5 - H 6 1.98385 -0.69153 135(v) 6. BD ( 1) C 5 - H 7 1.98385 -0.69153 127(v) 7. BD ( 1) C 5 - H 8 1.98385 -0.69153 139(v) 8. BD ( 1) C 5 - P 17 1.98029 -0.78584 127(g),135(g),139(g),126(v) 133(v),136(v) 9. BD ( 1) C 9 - H 10 1.98385 -0.69153 127(v) 10. BD ( 1) C 9 - H 11 1.98385 -0.69153 131(v) 11. BD ( 1) C 9 - H 12 1.98385 -0.69153 139(v) 12. BD ( 1) C 9 - P 17 1.98029 -0.78584 127(g),131(g),139(g),124(v) 128(v),138(v) 13. BD ( 1) C 13 - H 14 1.98385 -0.69153 131(v) 14. BD ( 1) C 13 - H 15 1.98385 -0.69153 127(v) 15. BD ( 1) C 13 - H 16 1.98385 -0.69153 135(v) 16. BD ( 1) C 13 - P 17 1.98029 -0.78584 127(g),131(g),135(g),125(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25535 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25535 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25535 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25535 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49199 22. CR ( 2) P 17 1.99865 -7.46589 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96010 24. CR ( 4) P 17 1.99983 -4.96010 25. CR ( 5) P 17 1.99983 -4.96010 26. RY*( 1) C 1 0.00114 0.96572 27. RY*( 2) C 1 0.00094 0.65368 28. RY*( 3) C 1 0.00094 0.65368 29. RY*( 4) C 1 0.00016 0.83750 30. RY*( 5) C 1 0.00001 4.05529 31. RY*( 6) C 1 0.00001 2.03306 32. RY*( 7) C 1 0.00001 2.04841 33. RY*( 8) C 1 0.00001 2.05946 34. RY*( 9) C 1 0.00001 1.74780 35. RY*( 10) C 1 0.00001 1.74776 36. RY*( 1) H 2 0.00059 0.56915 37. RY*( 2) H 2 0.00007 2.06227 38. RY*( 3) H 2 0.00005 2.14033 39. RY*( 4) H 2 0.00000 2.81530 40. RY*( 1) H 3 0.00059 0.56915 41. RY*( 2) H 3 0.00007 2.06227 42. RY*( 3) H 3 0.00005 2.14033 43. RY*( 4) H 3 0.00000 2.81530 44. RY*( 1) H 4 0.00059 0.56915 45. RY*( 2) H 4 0.00007 2.06227 46. RY*( 3) H 4 0.00005 2.14033 47. RY*( 4) H 4 0.00000 2.81530 48. RY*( 1) C 5 0.00114 0.96572 49. RY*( 2) C 5 0.00094 0.65368 50. RY*( 3) C 5 0.00094 0.65368 51. RY*( 4) C 5 0.00016 0.83750 52. RY*( 5) C 5 0.00001 4.05529 53. RY*( 6) C 5 0.00001 2.03306 54. RY*( 7) C 5 0.00001 2.04841 55. RY*( 8) C 5 0.00001 2.05946 56. RY*( 9) C 5 0.00001 1.74780 57. RY*( 10) C 5 0.00001 1.74776 58. RY*( 1) H 6 0.00059 0.56915 59. RY*( 2) H 6 0.00007 2.06227 60. RY*( 3) H 6 0.00005 2.14033 61. RY*( 4) H 6 0.00000 2.81530 62. RY*( 1) H 7 0.00059 0.56915 63. RY*( 2) H 7 0.00007 2.06227 64. RY*( 3) H 7 0.00005 2.14033 65. RY*( 4) H 7 0.00000 2.81530 66. RY*( 1) H 8 0.00059 0.56915 67. RY*( 2) H 8 0.00007 2.06227 68. RY*( 3) H 8 0.00005 2.14033 69. RY*( 4) H 8 0.00000 2.81530 70. RY*( 1) C 9 0.00114 0.96572 71. RY*( 2) C 9 0.00094 0.65368 72. RY*( 3) C 9 0.00094 0.65368 73. RY*( 4) C 9 0.00016 0.83750 74. RY*( 5) C 9 0.00001 4.05529 75. RY*( 6) C 9 0.00001 2.03306 76. RY*( 7) C 9 0.00001 2.04841 77. RY*( 8) C 9 0.00001 2.05946 78. RY*( 9) C 9 0.00001 1.74780 79. RY*( 10) C 9 0.00001 1.74776 80. RY*( 1) H 10 0.00059 0.56915 81. RY*( 2) H 10 0.00007 2.06227 82. RY*( 3) H 10 0.00005 2.14033 83. RY*( 4) H 10 0.00000 2.81530 84. RY*( 1) H 11 0.00059 0.56915 85. RY*( 2) H 11 0.00007 2.06227 86. RY*( 3) H 11 0.00005 2.14033 87. RY*( 4) H 11 0.00000 2.81530 88. RY*( 1) H 12 0.00059 0.56915 89. RY*( 2) H 12 0.00007 2.06227 90. RY*( 3) H 12 0.00005 2.14033 91. RY*( 4) H 12 0.00000 2.81530 92. RY*( 1) C 13 0.00114 0.96572 93. RY*( 2) C 13 0.00094 0.65368 94. RY*( 3) C 13 0.00094 0.65368 95. RY*( 4) C 13 0.00016 0.83750 96. RY*( 5) C 13 0.00001 4.05529 97. RY*( 6) C 13 0.00001 2.03306 98. RY*( 7) C 13 0.00001 2.04841 99. RY*( 8) C 13 0.00001 2.05946 100. RY*( 9) C 13 0.00001 1.74780 101. RY*( 10) C 13 0.00001 1.74776 102. RY*( 1) H 14 0.00059 0.56915 103. RY*( 2) H 14 0.00007 2.06227 104. RY*( 3) H 14 0.00005 2.14033 105. RY*( 4) H 14 0.00000 2.81530 106. RY*( 1) H 15 0.00059 0.56915 107. RY*( 2) H 15 0.00007 2.06227 108. RY*( 3) H 15 0.00005 2.14033 109. RY*( 4) H 15 0.00000 2.81530 110. RY*( 1) H 16 0.00059 0.56915 111. RY*( 2) H 16 0.00007 2.06227 112. RY*( 3) H 16 0.00005 2.14033 113. RY*( 4) H 16 0.00000 2.81530 114. RY*( 1) P 17 0.00545 0.85505 115. RY*( 2) P 17 0.00545 0.85505 116. RY*( 3) P 17 0.00545 0.85505 117. RY*( 4) P 17 0.00448 0.65122 118. RY*( 5) P 17 0.00448 0.65122 119. RY*( 6) P 17 0.00205 0.50122 120. RY*( 7) P 17 0.00048 0.22994 121. RY*( 8) P 17 0.00048 0.22994 122. RY*( 9) P 17 0.00048 0.22994 123. RY*( 10) P 17 0.00000 3.25248 124. BD*( 1) C 1 - H 2 0.00439 0.27754 125. BD*( 1) C 1 - H 3 0.00439 0.27754 126. BD*( 1) C 1 - H 4 0.00439 0.27754 127. BD*( 1) C 1 - P 17 0.04347 0.03188 128. BD*( 1) C 5 - H 6 0.00439 0.27754 129. BD*( 1) C 5 - H 7 0.00439 0.27754 130. BD*( 1) C 5 - H 8 0.00439 0.27754 131. BD*( 1) C 5 - P 17 0.04347 0.03188 132. BD*( 1) C 9 - H 10 0.00439 0.27754 133. BD*( 1) C 9 - H 11 0.00439 0.27754 134. BD*( 1) C 9 - H 12 0.00439 0.27754 135. BD*( 1) C 9 - P 17 0.04347 0.03188 136. BD*( 1) C 13 - H 14 0.00439 0.27754 137. BD*( 1) C 13 - H 15 0.00439 0.27754 138. BD*( 1) C 13 - H 16 0.00439 0.27754 139. BD*( 1) C 13 - P 17 0.04347 0.03188 ------------------------------- Total Lewis 49.72320 ( 99.4464%) Valence non-Lewis 0.22650 ( 0.4530%) Rydberg non-Lewis 0.05030 ( 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 --- -0.0013 0.0009 0.0012 51.6355 51.6355 51.6355 Low frequencies --- 188.7480 213.6021 213.6021 Diagonal vibrational polarizability: 3.5353055 3.5353054 3.5353054 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 -- 188.7480 213.5279 213.5279 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0212 0.0275 0.0275 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 0.01 2 1 0.00 -0.20 0.20 0.00 0.30 -0.30 -0.04 -0.02 0.02 3 1 0.20 0.00 -0.20 -0.28 0.02 0.28 0.00 0.02 0.00 4 1 -0.20 0.20 0.00 0.28 -0.28 -0.02 -0.04 0.04 0.02 5 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 -0.01 -0.01 6 1 -0.20 0.00 -0.20 0.04 -0.02 0.04 0.28 -0.02 0.28 7 1 0.20 -0.20 0.00 0.00 0.00 0.02 -0.28 0.28 -0.02 8 1 0.00 0.20 0.20 0.04 -0.02 -0.02 0.00 -0.30 -0.30 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 0.01 10 1 0.00 0.20 -0.20 0.00 0.30 -0.30 0.04 -0.02 0.02 11 1 0.20 0.00 0.20 0.28 0.02 0.28 0.00 0.02 0.00 12 1 -0.20 -0.20 0.00 -0.28 -0.28 -0.02 0.04 0.04 0.02 13 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.01 14 1 0.00 -0.20 -0.20 -0.04 -0.02 -0.02 0.00 -0.30 -0.30 15 1 -0.20 0.00 0.20 -0.04 -0.02 0.04 -0.28 -0.02 0.28 16 1 0.20 0.20 0.00 0.00 0.00 0.02 0.28 0.28 -0.02 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 213.5279 226.9606 226.9606 Red. masses -- 1.0255 2.3543 2.3543 Frc consts -- 0.0275 0.0715 0.0715 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.14 -0.07 -0.07 0.00 -0.12 0.12 2 1 0.00 0.18 -0.18 0.29 0.00 0.00 0.00 -0.17 0.17 3 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 -0.09 -0.25 0.09 4 1 0.21 -0.21 0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 5 6 0.00 -0.01 -0.01 -0.14 0.07 -0.07 0.00 0.12 0.12 6 1 -0.21 -0.03 -0.21 -0.15 0.15 -0.15 0.09 0.25 0.09 7 1 0.21 -0.21 -0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 8 1 0.00 0.18 0.18 -0.29 0.00 0.00 0.00 0.17 0.17 9 6 0.00 0.01 -0.01 0.14 0.07 0.07 0.00 0.12 -0.12 10 1 0.00 -0.19 0.19 0.29 0.00 0.00 0.00 0.17 -0.17 11 1 -0.21 0.03 -0.22 0.15 0.15 0.15 -0.09 0.25 -0.09 12 1 0.21 0.22 -0.03 0.15 0.15 0.15 0.09 0.09 -0.25 13 6 0.00 0.01 0.01 -0.14 -0.07 0.07 0.00 -0.12 -0.12 14 1 0.00 -0.19 -0.19 -0.29 0.00 0.00 0.00 -0.17 -0.17 15 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 0.09 -0.25 -0.09 16 1 0.21 0.22 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.25 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 270.1476 270.1476 270.1476 Red. masses -- 2.4748 2.4748 2.4748 Frc consts -- 0.1064 0.1064 0.1064 IR Inten -- 1.8113 1.8113 1.8113 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.10 0.14 0.03 0.03 0.00 -0.11 0.11 2 1 0.24 -0.01 -0.01 0.28 0.10 0.10 0.00 -0.18 0.18 3 1 0.06 -0.19 -0.20 0.15 -0.04 -0.05 -0.14 -0.31 0.04 4 1 0.06 -0.20 -0.19 0.14 -0.05 -0.05 0.14 -0.04 0.31 5 6 0.05 -0.10 0.10 0.00 -0.11 -0.10 0.14 0.03 -0.03 6 1 0.06 -0.18 0.20 -0.14 -0.32 -0.04 0.14 -0.04 0.04 7 1 0.06 -0.20 0.20 0.14 -0.05 -0.31 0.14 -0.04 0.04 8 1 0.25 0.00 0.01 0.01 -0.18 -0.18 0.27 0.10 -0.10 9 6 0.06 0.10 0.10 -0.14 0.04 0.04 0.00 -0.11 0.11 10 1 0.26 0.00 0.00 -0.27 0.10 0.10 0.00 -0.18 0.18 11 1 0.06 0.20 0.20 -0.14 -0.03 -0.03 0.14 -0.31 0.04 12 1 0.06 0.20 0.19 -0.14 -0.03 -0.04 -0.14 -0.04 0.31 13 6 0.05 0.10 -0.10 0.00 -0.10 -0.11 -0.14 0.03 -0.03 14 1 0.25 0.01 0.00 0.01 -0.18 -0.18 -0.27 0.10 -0.10 15 1 0.06 0.20 -0.20 0.14 -0.31 -0.05 -0.14 -0.04 0.04 16 1 0.06 0.20 -0.18 -0.14 -0.04 -0.32 -0.14 -0.04 0.04 17 15 -0.13 0.00 0.00 0.00 0.09 0.09 0.00 0.09 -0.09 10 11 12 A1 T2 T2 Frequencies -- 613.5276 759.6778 759.6778 Red. masses -- 3.8989 3.6204 3.6204 Frc consts -- 0.8647 1.2310 1.2310 IR Inten -- 0.0000 4.4015 4.4015 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.03 -0.03 -0.03 0.19 0.19 0.19 2 1 0.14 0.14 0.14 -0.22 -0.15 -0.15 0.18 0.19 0.18 3 1 0.14 0.14 0.14 0.01 0.10 0.12 0.20 0.20 0.20 4 1 0.14 0.14 0.14 0.01 0.12 0.10 0.19 0.19 0.19 5 6 -0.15 -0.15 0.15 -0.06 -0.13 0.09 0.05 0.04 -0.10 6 1 -0.14 -0.14 0.14 0.00 0.08 -0.05 0.19 0.17 -0.09 7 1 -0.14 -0.14 0.14 -0.17 -0.05 0.12 -0.08 -0.07 0.14 8 1 -0.14 -0.14 0.14 -0.24 -0.16 0.23 0.15 0.18 -0.07 9 6 0.15 -0.15 -0.15 -0.16 0.18 0.18 -0.11 0.05 0.05 10 1 0.14 -0.14 -0.14 -0.25 0.23 0.23 0.13 -0.06 -0.07 11 1 0.14 -0.14 -0.14 -0.17 0.13 0.13 -0.09 0.18 0.20 12 1 0.14 -0.14 -0.14 -0.17 0.13 0.13 -0.08 0.19 0.16 13 6 -0.15 0.15 -0.15 -0.06 0.09 -0.13 0.03 -0.09 0.03 14 1 -0.14 0.14 -0.14 -0.24 0.23 -0.16 0.15 -0.06 0.18 15 1 -0.14 0.14 -0.14 -0.17 0.12 -0.05 -0.09 0.15 -0.08 16 1 -0.14 0.14 -0.14 0.00 -0.05 0.08 0.18 -0.07 0.16 17 15 0.00 0.00 0.00 0.15 -0.07 -0.07 -0.10 -0.11 -0.10 13 14 15 T2 T1 T1 Frequencies -- 759.6778 831.0181 831.0181 Red. masses -- 3.6204 1.1716 1.1716 Frc consts -- 1.2310 0.4767 0.4767 IR Inten -- 4.4015 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.03 0.00 -0.03 0.03 -0.06 0.03 0.03 2 1 0.01 -0.06 0.07 -0.02 0.05 -0.09 0.34 0.23 0.21 3 1 -0.15 -0.18 -0.09 0.15 0.18 0.09 0.01 -0.15 -0.21 4 1 0.17 0.10 0.19 -0.15 -0.05 -0.16 -0.01 -0.23 -0.18 5 6 -0.18 -0.14 0.14 -0.06 0.03 -0.03 0.00 -0.03 -0.03 6 1 -0.16 -0.21 0.23 -0.01 -0.18 0.23 0.15 0.16 -0.05 7 1 -0.17 -0.23 0.22 0.01 -0.22 0.16 -0.15 -0.09 0.18 8 1 -0.02 -0.07 0.07 0.34 0.21 -0.23 0.02 0.09 0.06 9 6 0.00 0.04 -0.03 0.00 -0.03 0.03 0.06 0.03 0.03 10 1 0.00 -0.07 0.07 0.02 0.06 -0.09 -0.34 0.23 0.22 11 1 0.16 -0.18 -0.09 -0.15 0.18 0.09 -0.01 -0.16 -0.22 12 1 -0.16 0.10 0.19 0.15 -0.05 -0.16 0.01 -0.23 -0.18 13 6 0.18 -0.15 0.14 0.06 0.03 -0.03 0.00 -0.03 -0.03 14 1 0.03 -0.07 0.08 -0.34 0.22 -0.23 -0.02 0.09 0.05 15 1 0.16 -0.21 0.23 0.01 -0.18 0.23 -0.15 0.15 -0.05 16 1 0.17 -0.23 0.22 -0.01 -0.22 0.16 0.15 -0.09 0.18 17 15 0.00 0.12 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 831.0181 977.5339 977.5339 Red. masses -- 1.1716 1.2959 1.2959 Frc consts -- 0.4767 0.7296 0.7296 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.06 -0.06 0.07 -0.03 -0.03 2 1 0.00 0.11 -0.11 0.00 -0.10 0.10 -0.26 -0.19 -0.19 3 1 0.21 0.24 0.11 -0.22 -0.23 -0.11 0.01 0.13 0.18 4 1 -0.21 -0.11 -0.24 0.22 0.12 0.23 0.01 0.18 0.13 5 6 0.00 -0.04 -0.04 0.00 -0.06 -0.06 -0.07 0.03 -0.03 6 1 0.21 0.24 -0.10 0.22 0.23 -0.11 -0.01 -0.13 0.18 7 1 -0.21 -0.11 0.24 -0.22 -0.12 0.23 -0.01 -0.18 0.13 8 1 0.00 0.11 0.10 0.00 0.10 0.10 0.26 0.19 -0.19 9 6 0.00 0.04 -0.04 0.00 -0.06 0.06 0.07 0.03 0.03 10 1 0.00 -0.11 0.10 0.00 0.10 -0.10 -0.26 0.19 0.19 11 1 0.21 -0.24 -0.10 -0.22 0.23 0.11 0.01 -0.13 -0.18 12 1 -0.21 0.11 0.24 0.22 -0.12 -0.23 0.01 -0.18 -0.13 13 6 0.00 0.04 0.04 0.00 0.06 0.06 -0.07 -0.03 0.03 14 1 0.00 -0.11 -0.11 0.00 -0.10 -0.10 0.26 -0.19 0.19 15 1 0.21 -0.24 0.11 0.22 -0.23 0.11 -0.01 0.13 -0.18 16 1 -0.21 0.11 -0.24 -0.22 0.12 -0.23 -0.01 0.18 -0.13 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.6266 1013.6266 1013.6266 Red. masses -- 1.5940 1.5940 1.5940 Frc consts -- 0.9649 0.9649 0.9649 IR Inten -- 77.2642 77.2642 77.2642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.07 0.08 -0.04 -0.03 -0.01 0.03 0.03 2 1 0.02 0.16 -0.12 -0.28 -0.19 -0.21 0.13 0.10 0.10 3 1 0.27 0.25 0.11 0.02 0.18 0.24 0.03 -0.02 -0.05 4 1 -0.27 -0.14 -0.28 -0.02 0.22 0.14 0.03 -0.05 -0.01 5 6 0.03 -0.04 0.04 0.08 -0.04 0.00 0.02 0.06 0.07 6 1 -0.04 0.04 -0.09 0.08 0.22 -0.24 -0.25 -0.21 0.06 7 1 -0.02 0.10 -0.06 -0.07 0.17 -0.07 0.26 0.18 -0.30 8 1 -0.19 -0.15 0.14 -0.23 -0.13 0.21 -0.06 -0.18 -0.09 9 6 0.00 -0.07 0.07 0.07 0.01 0.02 0.05 0.05 0.04 10 1 0.01 0.14 -0.15 -0.16 0.13 0.11 -0.27 0.19 0.20 11 1 -0.27 0.27 0.13 0.00 -0.11 -0.16 -0.02 -0.10 -0.17 12 1 0.26 -0.12 -0.26 0.04 -0.18 -0.14 -0.03 -0.17 -0.09 13 6 -0.04 -0.04 0.04 0.07 0.00 -0.04 0.02 0.08 0.06 14 1 0.22 -0.17 0.16 -0.20 0.19 -0.11 -0.07 -0.09 -0.19 15 1 0.04 0.06 -0.12 -0.06 -0.06 0.16 0.26 -0.30 0.18 16 1 0.02 0.13 -0.08 0.09 -0.23 0.21 -0.25 0.06 -0.21 17 15 0.01 0.06 -0.07 -0.09 0.02 0.01 -0.03 -0.07 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1364.1156 1364.1156 1364.1156 Red. masses -- 1.2024 1.2024 1.2024 Frc consts -- 1.3183 1.3183 1.3183 IR Inten -- 20.9437 20.9437 20.9437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 0.04 0.05 0.04 -0.05 -0.04 -0.04 2 1 0.17 0.06 0.08 -0.28 -0.13 -0.11 0.27 0.12 0.12 3 1 0.06 0.17 0.08 -0.12 -0.28 -0.13 0.13 0.27 0.10 4 1 0.07 0.07 0.16 -0.11 -0.13 -0.28 0.13 0.10 0.27 5 6 0.05 0.05 -0.05 0.03 0.04 -0.03 -0.03 -0.03 0.03 6 1 -0.12 -0.31 0.14 -0.10 -0.21 0.09 0.09 0.19 -0.06 7 1 -0.14 -0.14 0.31 -0.08 -0.10 0.22 0.09 0.07 -0.19 8 1 -0.31 -0.12 0.14 -0.22 -0.11 0.08 0.18 0.08 -0.08 9 6 0.04 -0.04 -0.04 -0.04 0.05 0.04 -0.04 0.03 0.03 10 1 -0.25 0.09 0.12 0.27 -0.13 -0.10 0.21 -0.10 -0.09 11 1 -0.10 0.25 0.12 0.12 -0.27 -0.12 0.11 -0.21 -0.08 12 1 -0.11 0.11 0.25 0.10 -0.13 -0.27 0.10 -0.08 -0.21 13 6 -0.03 0.03 -0.04 -0.03 0.04 -0.03 -0.05 0.04 -0.05 14 1 0.23 -0.09 0.11 0.20 -0.10 0.07 0.29 -0.13 0.13 15 1 0.08 -0.23 0.11 0.09 -0.20 0.09 0.14 -0.29 0.12 16 1 0.10 -0.10 0.22 0.07 -0.10 0.20 0.14 -0.11 0.29 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1386.1621 1456.7153 1456.7153 Red. masses -- 1.1856 1.0483 1.0483 Frc consts -- 1.3422 1.3107 1.3107 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.04 -0.02 0.02 0.00 -0.02 0.00 0.02 2 1 -0.24 -0.11 -0.11 -0.16 -0.17 0.05 -0.12 0.10 -0.19 3 1 -0.11 -0.24 -0.11 0.22 0.14 -0.11 0.23 -0.02 -0.24 4 1 -0.11 -0.11 -0.24 0.28 -0.26 0.02 0.14 -0.04 0.14 5 6 -0.04 -0.04 0.04 0.02 -0.02 0.00 -0.02 0.00 -0.02 6 1 0.11 0.24 -0.11 -0.14 -0.14 -0.04 0.28 0.02 0.26 7 1 0.11 0.11 -0.24 -0.23 0.24 -0.02 0.22 -0.11 -0.14 8 1 0.24 0.11 -0.11 0.12 0.19 0.10 -0.16 0.05 0.17 9 6 0.04 -0.04 -0.04 0.02 0.02 0.00 0.02 0.00 0.02 10 1 -0.24 0.11 0.11 0.16 -0.17 0.05 0.12 0.10 -0.19 11 1 -0.11 0.24 0.11 -0.22 0.14 -0.11 -0.23 -0.02 -0.24 12 1 -0.11 0.11 0.24 -0.28 -0.26 0.02 -0.14 -0.04 0.14 13 6 -0.04 0.04 -0.04 -0.02 -0.02 0.00 0.02 0.00 -0.02 14 1 0.24 -0.11 0.11 -0.12 0.19 0.10 0.16 0.05 0.17 15 1 0.11 -0.24 0.11 0.14 -0.14 -0.04 -0.28 0.02 0.26 16 1 0.11 -0.11 0.24 0.23 0.24 -0.02 -0.22 -0.11 -0.14 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1456.7153 1463.6627 1463.6627 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3107 1.3156 1.3156 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.00 -0.02 0.02 -0.02 0.01 0.01 2 1 0.00 -0.26 0.26 0.00 0.25 -0.25 -0.17 -0.07 -0.07 3 1 -0.07 0.14 0.18 0.07 -0.15 -0.19 0.25 0.08 -0.19 4 1 0.08 -0.18 -0.14 -0.07 0.18 0.15 0.25 -0.19 0.08 5 6 0.00 0.02 0.02 0.00 0.02 0.02 0.02 -0.01 0.01 6 1 -0.07 0.14 -0.18 -0.07 0.15 -0.19 -0.25 -0.08 -0.19 7 1 0.07 -0.18 0.14 0.07 -0.18 0.15 -0.25 0.19 0.08 8 1 0.00 -0.26 -0.26 0.00 -0.25 -0.25 0.17 0.07 -0.07 9 6 0.00 -0.02 0.02 0.00 0.02 -0.02 -0.02 -0.01 -0.01 10 1 0.00 0.26 -0.26 0.00 -0.25 0.25 -0.17 0.07 0.07 11 1 -0.08 -0.14 -0.18 0.07 0.15 0.19 0.25 -0.08 0.19 12 1 0.07 0.18 0.14 -0.07 -0.18 -0.15 0.25 0.19 -0.08 13 6 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.02 0.01 -0.01 14 1 0.00 0.26 0.26 0.00 0.25 0.25 0.17 -0.07 0.07 15 1 -0.07 -0.14 0.18 -0.07 -0.15 0.19 -0.25 0.08 0.19 16 1 0.07 0.18 -0.14 0.07 0.18 -0.15 -0.25 -0.19 -0.08 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.9261 1481.9261 1481.9261 Red. masses -- 1.0408 1.0408 1.0408 Frc consts -- 1.3466 1.3466 1.3466 IR Inten -- 25.4276 25.4276 25.4276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.02 -0.01 -0.01 0.02 -0.01 -0.01 2 1 0.00 -0.31 0.31 0.12 0.05 0.05 0.18 0.07 0.07 3 1 -0.08 0.18 0.23 -0.20 -0.08 0.13 -0.24 -0.07 0.18 4 1 0.08 -0.23 -0.18 -0.20 0.14 -0.08 -0.24 0.18 -0.07 5 6 -0.02 0.00 -0.01 0.00 -0.02 -0.02 0.02 -0.01 0.01 6 1 0.19 0.07 0.13 0.06 -0.19 0.22 -0.25 -0.07 -0.20 7 1 0.18 -0.12 -0.08 -0.09 0.24 -0.18 -0.24 0.17 0.09 8 1 -0.11 -0.04 0.05 0.01 0.31 0.30 0.18 0.06 -0.09 9 6 0.00 0.02 -0.02 -0.02 0.00 0.00 0.02 0.01 0.01 10 1 0.00 -0.31 0.31 -0.10 0.04 0.04 0.19 -0.08 -0.08 11 1 0.08 0.18 0.23 0.17 -0.07 0.11 -0.26 0.08 -0.19 12 1 -0.08 -0.23 -0.18 0.17 0.11 -0.07 -0.26 -0.19 0.08 13 6 0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 0.01 -0.01 14 1 0.11 -0.04 0.05 0.01 0.30 0.31 0.18 -0.09 0.06 15 1 -0.18 0.07 0.12 -0.09 -0.18 0.24 -0.24 0.09 0.17 16 1 -0.18 -0.12 -0.08 0.07 0.22 -0.19 -0.25 -0.20 -0.07 17 15 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 34 35 36 T2 T2 T2 Frequencies -- 3063.9972 3063.9972 3063.9972 Red. masses -- 1.0329 1.0329 1.0329 Frc consts -- 5.7135 5.7135 5.7135 IR Inten -- 4.8337 4.8337 4.8337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 2 1 -0.16 0.15 0.15 -0.25 0.24 0.24 -0.01 0.01 0.01 3 1 0.15 -0.15 0.15 0.24 -0.25 0.24 0.01 -0.01 0.01 4 1 0.15 0.15 -0.15 0.24 0.24 -0.25 0.01 0.01 -0.01 5 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.02 -0.02 6 1 0.17 -0.17 -0.17 0.02 -0.02 -0.02 -0.23 0.24 0.23 7 1 0.17 0.17 0.17 0.01 0.01 0.01 -0.23 -0.23 -0.24 8 1 -0.18 0.17 -0.17 -0.01 0.01 -0.01 0.23 -0.23 0.23 9 6 -0.01 0.02 0.02 0.02 -0.02 -0.02 0.00 0.00 0.00 10 1 -0.19 -0.18 -0.18 0.23 0.22 0.22 0.00 0.00 0.00 11 1 0.18 0.18 -0.18 -0.22 -0.23 0.22 0.00 0.00 0.00 12 1 0.18 -0.18 0.18 -0.22 0.22 -0.23 0.00 0.00 0.00 13 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 14 1 -0.17 -0.16 0.16 0.00 0.00 0.00 -0.24 -0.24 0.24 15 1 0.16 0.16 0.16 0.00 0.00 0.00 0.24 0.24 0.24 16 1 0.16 -0.16 -0.16 0.01 -0.01 -0.01 0.24 -0.24 -0.24 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3065.7036 3158.2362 3158.2362 Red. masses -- 1.0332 1.1059 1.1059 Frc consts -- 5.7213 6.4993 6.4993 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.03 -0.03 0.04 -0.02 -0.02 2 1 0.17 -0.17 -0.17 0.00 0.01 -0.01 -0.23 0.24 0.24 3 1 -0.17 0.17 -0.17 0.21 -0.20 0.20 -0.11 0.12 -0.12 4 1 -0.17 -0.17 0.17 -0.21 -0.20 0.20 -0.11 -0.12 0.12 5 6 -0.01 -0.01 0.01 0.00 -0.03 -0.03 -0.04 0.02 -0.02 6 1 0.17 -0.17 -0.17 -0.21 0.20 0.20 0.11 -0.12 -0.12 7 1 0.17 0.17 0.17 0.21 0.20 0.20 0.11 0.12 0.12 8 1 -0.17 0.17 -0.17 0.00 -0.01 -0.01 0.23 -0.24 0.24 9 6 0.01 -0.01 -0.01 0.00 -0.03 0.03 0.04 0.02 0.02 10 1 0.17 0.17 0.17 0.00 -0.01 0.01 -0.23 -0.24 -0.24 11 1 -0.17 -0.17 0.17 0.21 0.20 -0.20 -0.11 -0.12 0.12 12 1 -0.17 0.17 -0.17 -0.21 0.20 -0.20 -0.11 0.12 -0.12 13 6 -0.01 0.01 -0.01 0.00 0.03 0.03 -0.04 -0.02 0.02 14 1 -0.17 -0.17 0.17 0.00 0.01 0.01 0.23 0.24 -0.24 15 1 0.17 0.17 0.17 -0.21 -0.20 -0.20 0.11 0.12 0.12 16 1 0.17 -0.17 -0.17 0.21 -0.20 -0.20 0.11 -0.12 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3158.7673 3158.7673 3158.7673 Red. masses -- 1.1039 1.1039 1.1039 Frc consts -- 6.4893 6.4893 6.4893 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 0.04 0.00 -0.03 0.00 -0.03 0.03 2 1 -0.19 0.19 0.19 -0.21 0.22 0.22 0.00 0.00 0.01 3 1 -0.20 0.20 -0.21 -0.01 0.01 -0.02 -0.21 0.20 -0.20 4 1 0.02 0.01 -0.01 -0.20 -0.21 0.20 0.21 0.20 -0.20 5 6 -0.04 0.03 0.00 0.03 0.00 0.03 0.00 -0.03 -0.03 6 1 0.20 -0.20 -0.21 0.02 -0.01 -0.01 -0.21 0.20 0.20 7 1 0.01 0.02 0.01 -0.20 -0.21 -0.20 0.21 0.20 0.20 8 1 0.21 -0.22 0.22 -0.19 0.19 -0.19 0.00 -0.01 0.00 9 6 -0.03 -0.03 0.00 -0.04 0.00 -0.03 0.00 0.03 -0.03 10 1 0.19 0.19 0.19 0.21 0.22 0.22 0.00 0.01 0.00 11 1 0.20 0.20 -0.21 0.01 0.01 -0.02 -0.21 -0.20 0.20 12 1 -0.02 0.01 -0.02 0.20 -0.21 0.20 0.21 -0.20 0.20 13 6 0.04 0.03 0.00 -0.03 0.00 0.03 0.00 0.03 0.03 14 1 -0.21 -0.22 0.22 0.19 0.19 -0.19 0.00 0.00 0.01 15 1 -0.20 -0.20 -0.21 -0.02 -0.01 -0.01 -0.21 -0.20 -0.20 16 1 -0.01 0.02 0.02 0.20 -0.21 -0.20 0.21 -0.20 -0.20 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3160.4217 3160.4217 3160.4217 Red. masses -- 1.1048 1.1048 1.1048 Frc consts -- 6.5014 6.5014 6.5014 IR Inten -- 3.7288 3.7288 3.7288 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.04 -0.02 0.04 -0.02 -0.04 0.02 0.02 2 1 -0.11 0.12 0.11 0.12 -0.12 -0.13 0.23 -0.23 -0.23 3 1 0.14 -0.13 0.13 0.22 -0.22 0.22 0.13 -0.13 0.14 4 1 -0.25 -0.25 0.24 -0.11 -0.10 0.10 0.10 0.11 -0.11 5 6 -0.02 -0.02 -0.04 -0.02 0.04 0.02 -0.04 0.02 -0.02 6 1 -0.11 0.10 0.10 0.24 -0.23 -0.24 0.12 -0.12 -0.13 7 1 0.22 0.22 0.22 -0.15 -0.14 -0.14 0.12 0.13 0.12 8 1 0.12 -0.13 0.12 0.10 -0.10 0.11 0.24 -0.24 0.24 9 6 -0.02 0.02 -0.04 0.02 0.04 -0.02 -0.04 -0.02 -0.02 10 1 0.10 0.11 0.10 -0.13 -0.13 -0.14 0.23 0.23 0.23 11 1 -0.15 -0.14 0.14 -0.23 -0.22 0.23 0.10 0.11 -0.11 12 1 0.24 -0.24 0.23 0.10 -0.09 0.09 0.13 -0.14 0.13 13 6 0.02 -0.02 -0.04 0.02 0.04 0.02 -0.04 -0.02 0.02 14 1 -0.13 -0.14 0.13 -0.11 -0.11 0.12 0.22 0.23 -0.23 15 1 0.10 0.09 0.09 -0.25 -0.24 -0.25 0.11 0.11 0.12 16 1 -0.23 0.23 0.22 0.14 -0.13 -0.13 0.11 -0.12 -0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.55824 545.55824 545.55824 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15876 0.15876 0.15876 Rotational constants (GHZ): 3.30806 3.30806 3.30806 Zero-point vibrational energy 402117.2 (Joules/Mol) 96.10832 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.57 307.22 307.22 307.22 326.55 (Kelvin) 326.55 388.68 388.68 388.68 882.73 1093.01 1093.01 1093.01 1195.65 1195.65 1195.65 1406.45 1406.45 1458.38 1458.38 1458.38 1962.66 1962.66 1962.66 1994.38 2095.89 2095.89 2095.89 2105.88 2105.88 2132.16 2132.16 2132.16 4408.40 4408.40 4408.40 4410.86 4543.99 4543.99 4544.76 4544.76 4544.76 4547.14 4547.14 4547.14 Zero-point correction= 0.153158 (Hartree/Particle) Thermal correction to Energy= 0.161504 Thermal correction to Enthalpy= 0.162448 Thermal correction to Gibbs Free Energy= 0.124282 Sum of electronic and zero-point Energies= -500.674015 Sum of electronic and thermal Energies= -500.665670 Sum of electronic and thermal Enthalpies= -500.664725 Sum of electronic and thermal Free Energies= -500.702891 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.345 30.061 80.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.568 24.099 19.237 Vibration 1 0.633 1.855 2.240 Vibration 2 0.644 1.820 2.013 Vibration 3 0.644 1.820 2.013 Vibration 4 0.644 1.820 2.013 Vibration 5 0.651 1.800 1.903 Vibration 6 0.651 1.800 1.903 Vibration 7 0.674 1.728 1.595 Vibration 8 0.674 1.728 1.595 Vibration 9 0.674 1.728 1.595 Vibration 10 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.682575D-57 -57.165850 -131.629233 Total V=0 0.191407D+14 13.281957 30.582837 Vib (Bot) 0.166235D-68 -68.779278 -158.370140 Vib (Bot) 1 0.106084D+01 0.025649 0.059060 Vib (Bot) 2 0.928841D+00 -0.032059 -0.073818 Vib (Bot) 3 0.928841D+00 -0.032059 -0.073818 Vib (Bot) 4 0.928841D+00 -0.032059 -0.073818 Vib (Bot) 5 0.868956D+00 -0.061002 -0.140462 Vib (Bot) 6 0.868956D+00 -0.061002 -0.140462 Vib (Bot) 7 0.715339D+00 -0.145488 -0.334999 Vib (Bot) 8 0.715339D+00 -0.145488 -0.334999 Vib (Bot) 9 0.715339D+00 -0.145488 -0.334999 Vib (Bot) 10 0.239987D+00 -0.619812 -1.427170 Vib (V=0) 0.466154D+02 1.668529 3.841930 Vib (V=0) 1 0.167277D+01 0.223435 0.514478 Vib (V=0) 2 0.155487D+01 0.191693 0.441390 Vib (V=0) 3 0.155487D+01 0.191693 0.441390 Vib (V=0) 4 0.155487D+01 0.191693 0.441390 Vib (V=0) 5 0.150254D+01 0.176826 0.407157 Vib (V=0) 6 0.150254D+01 0.176826 0.407157 Vib (V=0) 7 0.137276D+01 0.137594 0.316823 Vib (V=0) 8 0.137276D+01 0.137594 0.316823 Vib (V=0) 9 0.137276D+01 0.137594 0.316823 Vib (V=0) 10 0.105461D+01 0.023092 0.053172 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120206D+05 4.079927 9.394379 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029095 -0.000029095 -0.000029095 2 1 0.000003614 -0.000027001 -0.000027001 3 1 -0.000027001 0.000003614 -0.000027001 4 1 -0.000027001 -0.000027001 0.000003614 5 6 0.000029095 0.000029095 -0.000029095 6 1 0.000027001 -0.000003614 -0.000027001 7 1 0.000027001 0.000027001 0.000003614 8 1 -0.000003614 0.000027001 -0.000027001 9 6 -0.000029095 0.000029095 0.000029095 10 1 0.000003614 0.000027001 0.000027001 11 1 -0.000027001 -0.000003614 0.000027001 12 1 -0.000027001 0.000027001 -0.000003614 13 6 0.000029095 -0.000029095 0.000029095 14 1 -0.000003614 -0.000027001 0.000027001 15 1 0.000027001 0.000003614 0.000027001 16 1 0.000027001 -0.000027001 -0.000003614 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029095 RMS 0.000023353 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 --- 0.00136 0.00180 0.00180 0.00180 0.00440 Eigenvalues --- 0.00440 0.00718 0.00718 0.00718 0.03900 Eigenvalues --- 0.03935 0.03935 0.03935 0.05292 0.05292 Eigenvalues --- 0.05292 0.06243 0.06243 0.09907 0.09907 Eigenvalues --- 0.09907 0.10189 0.10189 0.10189 0.11140 Eigenvalues --- 0.11140 0.16043 0.16043 0.16043 0.20341 Eigenvalues --- 0.35905 0.35905 0.35905 0.56609 0.64986 Eigenvalues --- 0.64986 0.64986 0.72817 0.72817 0.72817 Eigenvalues --- 0.83683 0.83683 0.83683 0.86613 0.86613 Angle between quadratic step and forces= 35.26 degrees. ClnCor: largest displacement from symmetrization is 5.66D-11 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.85D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.98224 -0.00003 0.00000 -0.00035 -0.00035 1.98189 Y1 1.98224 -0.00003 0.00000 -0.00035 -0.00035 1.98189 Z1 1.98224 -0.00003 0.00000 -0.00035 -0.00035 1.98189 X2 0.80137 0.00000 0.00000 -0.00043 -0.00043 0.80094 Y2 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 Z2 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 X3 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 Y3 0.80137 0.00000 0.00000 -0.00043 -0.00043 0.80094 Z3 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 X4 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 Y4 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 Z4 0.80137 0.00000 0.00000 -0.00043 -0.00043 0.80094 X5 -1.98224 0.00003 0.00000 0.00035 0.00035 -1.98189 Y5 -1.98224 0.00003 0.00000 0.00035 0.00035 -1.98189 Z5 1.98224 -0.00003 0.00000 -0.00035 -0.00035 1.98189 X6 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 Y6 -0.80137 0.00000 0.00000 0.00043 0.00043 -0.80094 Z6 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 X7 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 Y7 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 Z7 0.80137 0.00000 0.00000 -0.00043 -0.00043 0.80094 X8 -0.80137 0.00000 0.00000 0.00043 0.00043 -0.80094 Y8 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 Z8 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 X9 1.98224 -0.00003 0.00000 -0.00035 -0.00035 1.98189 Y9 -1.98224 0.00003 0.00000 0.00035 0.00035 -1.98189 Z9 -1.98224 0.00003 0.00000 0.00035 0.00035 -1.98189 X10 0.80137 0.00000 0.00000 -0.00043 -0.00043 0.80094 Y10 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 Z10 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 X11 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 Y11 -0.80137 0.00000 0.00000 0.00043 0.00043 -0.80094 Z11 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 X12 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 Y12 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 Z12 -0.80137 0.00000 0.00000 0.00043 0.00043 -0.80094 X13 -1.98224 0.00003 0.00000 0.00035 0.00035 -1.98189 Y13 1.98224 -0.00003 0.00000 -0.00035 -0.00035 1.98189 Z13 -1.98224 0.00003 0.00000 0.00035 0.00035 -1.98189 X14 -0.80137 0.00000 0.00000 0.00043 0.00043 -0.80094 Y14 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 Z14 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 X15 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 Y15 0.80137 0.00000 0.00000 -0.00043 -0.00043 0.80094 Z15 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 X16 -3.18103 0.00003 0.00000 0.00047 0.00047 -3.18056 Y16 3.18103 -0.00003 0.00000 -0.00047 -0.00047 3.18056 Z16 -0.80137 0.00000 0.00000 0.00043 0.00043 -0.80094 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000469 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-2.034976D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-021|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| CMB1517|16-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=con nectivity||CMBPCH3-sym-Td-freq||1,1|C,1.04895579,1.04895579,1.04895579 |H,0.42406503,1.68333003,1.68333003|H,1.68333003,0.42406503,1.68333003 |H,1.68333003,1.68333003,0.42406503|C,-1.04895579,-1.04895579,1.048955 79|H,-1.68333003,-0.42406503,1.68333003|H,-1.68333003,-1.68333003,0.42 406503|H,-0.42406503,-1.68333003,1.68333003|C,1.04895579,-1.04895579,- 1.04895579|H,0.42406503,-1.68333003,-1.68333003|H,1.68333003,-0.424065 03,-1.68333003|H,1.68333003,-1.68333003,-0.42406503|C,-1.04895579,1.04 895579,-1.04895579|H,-0.42406503,1.68333003,-1.68333003|H,-1.68333003, 0.42406503,-1.68333003|H,-1.68333003,1.68333003,-0.42406503|P,0.,0.,0. ||Version=EM64W-G09RevD.01|State=1-A1|HF=-500.8271734|RMSD=7.397e-009| RMSF=2.335e-005|ZeroPoint=0.1531584|Thermal=0.1615037|Dipole=0.,0.,0.| 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 15:39:30 2019.