Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11220. 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=\\icnas4.cc.ic.ac.uk\ly617\Desktop\2ndYrLab\[P(CH3)4]+\LY_P(CH3)4_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------------- [P(CH3)4]+ frequency and MOs ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.81667 H 0.89013 -0.51392 2.18942 H 0. 1.02783 2.18942 H -0.89013 -0.51392 2.18942 C 0. -1.71277 -0.60556 H -0.89013 -2.23551 -0.24528 H 0. -1.7216 -1.69886 H 0.89013 -2.23551 -0.24528 C -1.4833 0.85638 -0.60556 H -1.49095 1.88863 -0.24528 H -1.49095 0.8608 -1.69886 H -2.38108 0.34688 -0.24528 C 1.4833 0.85638 -0.60556 H 2.38108 0.34688 -0.24528 H 1.49095 0.8608 -1.69886 H 1.49095 1.88863 -0.24528 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816666 2 1 0 0.890127 -0.513915 2.189425 3 1 0 0.000000 1.027830 2.189425 4 1 0 -0.890127 -0.513915 2.189425 5 6 0 0.000000 -1.712770 -0.605555 6 1 0 -0.890127 -2.235515 -0.245284 7 1 0 0.000000 -1.721599 -1.698856 8 1 0 0.890127 -2.235515 -0.245284 9 6 0 -1.483302 0.856385 -0.605555 10 1 0 -1.490949 1.888630 -0.245284 11 1 0 -1.490949 0.860800 -1.698856 12 1 0 -2.381076 0.346885 -0.245284 13 6 0 1.483302 0.856385 -0.605555 14 1 0 2.381076 0.346885 -0.245284 15 1 0 1.490949 0.860800 -1.698856 16 1 0 1.490949 1.888630 -0.245284 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093336 0.000000 3 H 1.093336 1.780255 0.000000 4 H 1.093336 1.780255 1.780255 0.000000 5 C 2.966604 3.168832 3.914435 3.168832 0.000000 6 H 3.168832 3.472898 4.167680 2.981898 1.093336 7 H 3.914435 4.167680 4.762152 4.167680 1.093336 8 H 3.168832 2.981898 4.167680 3.472898 1.093336 9 C 2.966604 3.914435 3.168832 3.168832 2.966604 10 H 3.168832 4.167680 2.981898 3.472898 3.914435 11 H 3.914435 4.762152 4.167680 4.167680 3.168832 12 H 3.168832 4.167680 3.472898 2.981898 3.168832 13 C 2.966604 3.168832 3.168832 3.914435 2.966604 14 H 3.168832 2.981898 3.472898 4.167680 3.168832 15 H 3.914435 4.167680 4.167680 4.762152 3.168832 16 H 3.168832 3.472898 2.981898 4.167680 3.914435 17 P 1.816666 2.418681 2.418681 2.418681 1.816666 6 7 8 9 10 6 H 0.000000 7 H 1.780255 0.000000 8 H 1.780255 1.780255 0.000000 9 C 3.168832 3.168832 3.914435 0.000000 10 H 4.167680 4.167680 4.762152 1.093336 0.000000 11 H 3.472898 2.981898 4.167680 1.093336 1.780255 12 H 2.981898 3.472898 4.167680 1.093336 1.780255 13 C 3.914435 3.168832 3.168832 2.966604 3.168832 14 H 4.167680 3.472898 2.981898 3.914435 4.167680 15 H 4.167680 2.981898 3.472898 3.168832 3.472898 16 H 4.762152 4.167680 4.167680 3.168832 2.981898 17 P 2.418681 2.418681 2.418681 1.816666 2.418681 11 12 13 14 15 11 H 0.000000 12 H 1.780255 0.000000 13 C 3.168832 3.914435 0.000000 14 H 4.167680 4.762152 1.093336 0.000000 15 H 2.981898 4.167680 1.093336 1.780255 0.000000 16 H 3.472898 4.167680 1.093336 1.780255 1.780255 17 P 2.418681 2.418681 1.816666 2.418681 2.418681 16 17 16 H 0.000000 17 P 2.418681 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 1.048853 1.048853 1.048853 2 1 0 1.683675 0.424845 1.683675 3 1 0 1.683675 1.683675 0.424845 4 1 0 0.424845 1.683675 1.683675 5 6 0 -1.048853 -1.048853 1.048853 6 1 0 -1.683675 -0.424845 1.683675 7 1 0 -1.683675 -1.683675 0.424845 8 1 0 -0.424845 -1.683675 1.683675 9 6 0 -1.048853 1.048853 -1.048853 10 1 0 -0.424845 1.683675 -1.683675 11 1 0 -1.683675 0.424845 -1.683675 12 1 0 -1.683675 1.683675 -0.424845 13 6 0 1.048853 -1.048853 -1.048853 14 1 0 1.683675 -1.683675 -0.424845 15 1 0 0.424845 -1.683675 -1.683675 16 1 0 1.683675 -0.424845 -1.683675 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3079909 3.3079909 3.3079909 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 262.6437363891 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827030211 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 0.10537934D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59212783. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.20D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.62D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.74D-04 4.33D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.94D-06 4.87D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.03D-08 2.65D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.38D-11 1.92D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.52D-13 9.63D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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 -- -77.34290 -10.37614 -10.37614 -10.37614 -10.37614 Alpha occ. eigenvalues -- -6.80830 -4.96984 -4.96984 -4.96984 -0.99265 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73302 -0.63369 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60222 -0.60222 -0.57874 Alpha occ. eigenvalues -- -0.57874 -0.57874 -0.53927 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11011 -0.11011 -0.11011 -0.10151 -0.05118 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03821 -0.03821 -0.03821 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00636 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19717 0.19717 0.19717 0.24758 Alpha virt. eigenvalues -- 0.24758 0.29670 0.43580 0.43580 0.43580 Alpha virt. eigenvalues -- 0.46745 0.46745 0.46745 0.47400 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57683 0.57683 0.57683 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71107 0.71606 0.71606 0.71606 0.74103 Alpha virt. eigenvalues -- 0.74103 0.81601 0.81601 0.81601 1.09558 Alpha virt. eigenvalues -- 1.09558 1.09558 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23849 1.30713 1.30713 1.50564 1.50564 Alpha virt. eigenvalues -- 1.50564 1.75088 1.85235 1.85235 1.85235 Alpha virt. eigenvalues -- 1.85333 1.87433 1.87433 1.88010 1.88010 Alpha virt. eigenvalues -- 1.88010 1.93271 1.93271 1.93271 1.96514 Alpha virt. eigenvalues -- 1.96514 1.96514 2.14671 2.14671 2.14671 Alpha virt. eigenvalues -- 2.19085 2.19085 2.19085 2.19387 2.19387 Alpha virt. eigenvalues -- 2.41971 2.47516 2.47516 2.47516 2.61127 Alpha virt. eigenvalues -- 2.61127 2.65358 2.65358 2.65358 2.67377 Alpha virt. eigenvalues -- 2.67377 2.67377 2.95808 3.00637 3.00637 Alpha virt. eigenvalues -- 3.00637 3.22454 3.22454 3.22454 3.24325 Alpha virt. eigenvalues -- 3.24325 3.25157 3.25157 3.25157 3.34963 Alpha virt. eigenvalues -- 4.26246 4.27334 4.27334 4.27334 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34290 -10.37614 -10.37614 -10.37614 -10.37614 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 4 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 5 2PZ -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 6 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 7 3PX 0.00004 0.00027 0.00027 0.00047 0.00134 8 3PY 0.00004 0.00027 0.00047 0.00027 0.00134 9 3PZ 0.00004 0.00047 0.00027 0.00027 0.00134 10 4XX -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 13 4XY -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 14 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 15 4YZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 17 2S -0.00033 0.00082 0.00157 0.00082 0.00047 18 3PX 0.00003 0.00009 0.00001 0.00006 0.00008 19 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 20 3PZ 0.00003 0.00006 0.00001 0.00009 0.00008 21 3 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 22 2S -0.00033 0.00157 0.00082 0.00082 0.00047 23 3PX 0.00003 0.00001 0.00009 0.00006 0.00008 24 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 25 3PZ -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 26 4 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 27 2S -0.00033 0.00082 0.00082 0.00157 0.00047 28 3PX -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 29 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 30 3PZ 0.00003 0.00006 0.00009 0.00001 0.00008 31 5 C 1S 0.00000 0.49646 -0.49646 -0.49646 0.49650 32 2S 0.00007 0.02504 -0.02504 -0.02504 0.02531 33 2PX 0.00005 0.00011 -0.00011 -0.00016 0.00011 34 2PY 0.00005 0.00011 -0.00016 -0.00011 0.00011 35 2PZ -0.00005 -0.00016 0.00011 0.00011 -0.00011 36 3S 0.00069 -0.00776 0.00776 0.00776 -0.00964 37 3PX -0.00004 -0.00027 0.00027 0.00047 -0.00134 38 3PY -0.00004 -0.00027 0.00047 0.00027 -0.00134 39 3PZ 0.00004 0.00047 -0.00027 -0.00027 0.00134 40 4XX -0.00004 -0.00453 0.00453 0.00447 -0.00452 41 4YY -0.00004 -0.00453 0.00447 0.00453 -0.00452 42 4ZZ -0.00004 -0.00447 0.00453 0.00453 -0.00452 43 4XY -0.00008 -0.00008 0.00005 0.00005 -0.00012 44 4XZ 0.00008 0.00005 -0.00008 -0.00005 0.00012 45 4YZ 0.00008 0.00005 -0.00005 -0.00008 0.00012 46 6 H 1S -0.00007 -0.00005 0.00009 0.00005 0.00000 47 2S -0.00033 0.00082 -0.00157 -0.00082 0.00047 48 3PX -0.00003 -0.00009 0.00001 0.00006 -0.00008 49 3PY 0.00001 0.00007 -0.00010 -0.00007 0.00009 50 3PZ 0.00003 0.00006 -0.00001 -0.00009 0.00008 51 7 H 1S -0.00007 -0.00009 0.00005 0.00005 0.00000 52 2S -0.00033 0.00157 -0.00082 -0.00082 0.00047 53 3PX -0.00003 -0.00001 0.00009 0.00006 -0.00008 54 3PY -0.00003 -0.00001 0.00006 0.00009 -0.00008 55 3PZ -0.00001 -0.00010 0.00007 0.00007 -0.00009 56 8 H 1S -0.00007 -0.00005 0.00005 0.00009 0.00000 57 2S -0.00033 0.00082 -0.00082 -0.00157 0.00047 58 3PX 0.00001 0.00007 -0.00007 -0.00010 0.00009 59 3PY -0.00003 -0.00009 0.00006 0.00001 -0.00008 60 3PZ 0.00003 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0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51535 47 2S 0.27860 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51535 52 2S 0.27860 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51535 57 2S 0.27860 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68069 63 2PX 0.71150 64 2PY 0.71150 65 2PZ 0.71150 66 3S 0.69094 67 3PX 0.34146 68 3PY 0.34146 69 3PZ 0.34146 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 0.51535 77 2S 0.27860 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51535 82 2S 0.27860 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51535 87 2S 0.27860 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.71150 94 2PY 0.71150 95 2PZ 0.71150 96 3S 0.69094 97 3PX 0.34146 98 3PY 0.34146 99 3PZ 0.34146 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 0.51535 107 2S 0.27860 108 3PX 0.00442 109 3PY 0.00442 110 3PZ 0.00399 111 15 H 1S 0.51535 112 2S 0.27860 113 3PX 0.00399 114 3PY 0.00442 115 3PZ 0.00442 116 16 H 1S 0.51535 117 2S 0.27860 118 3PX 0.00442 119 3PY 0.00399 120 3PZ 0.00442 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21066 127 3PX 0.79617 128 3PY 0.79617 129 3PZ 0.79617 130 4S 0.14957 131 4PX 0.13210 132 4PY 0.13210 133 4PZ 0.13210 134 5XX 0.00064 135 5YY 0.00064 136 5ZZ 0.00064 137 5XY 0.05761 138 5XZ 0.05761 139 5YZ 0.05761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135747 0.377502 0.377502 0.377502 -0.032236 -0.001792 2 H 0.377502 0.484071 -0.016369 -0.016369 -0.001792 -0.000137 3 H 0.377502 -0.016369 0.484071 -0.016369 0.001666 0.000006 4 H 0.377502 -0.016369 -0.016369 0.484071 -0.001792 0.000784 5 C -0.032236 -0.001792 0.001666 -0.001792 5.135747 0.377502 6 H -0.001792 -0.000137 0.000006 0.000784 0.377502 0.484071 7 H 0.001666 0.000006 -0.000029 0.000006 0.377502 -0.016369 8 H -0.001792 0.000784 0.000006 -0.000137 0.377502 -0.016369 9 C -0.032236 0.001666 -0.001792 -0.001792 -0.032236 -0.001792 10 H -0.001792 0.000006 0.000784 -0.000137 0.001666 0.000006 11 H 0.001666 -0.000029 0.000006 0.000006 -0.001792 -0.000137 12 H -0.001792 0.000006 -0.000137 0.000784 -0.001792 0.000784 13 C -0.032236 -0.001792 -0.001792 0.001666 -0.032236 0.001666 14 H -0.001792 0.000784 -0.000137 0.000006 -0.001792 0.000006 15 H 0.001666 0.000006 0.000006 -0.000029 -0.001792 0.000006 16 H -0.001792 -0.000137 0.000784 0.000006 0.001666 -0.000029 17 P 0.345233 -0.021427 -0.021427 -0.021427 0.345233 -0.021427 7 8 9 10 11 12 1 C 0.001666 -0.001792 -0.032236 -0.001792 0.001666 -0.001792 2 H 0.000006 0.000784 0.001666 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001792 0.000784 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001792 -0.000137 0.000006 0.000784 5 C 0.377502 0.377502 -0.032236 0.001666 -0.001792 -0.001792 6 H -0.016369 -0.016369 -0.001792 0.000006 -0.000137 0.000784 7 H 0.484071 -0.016369 -0.001792 0.000006 0.000784 -0.000137 8 H -0.016369 0.484071 0.001666 -0.000029 0.000006 0.000006 9 C -0.001792 0.001666 5.135747 0.377502 0.377502 0.377502 10 H 0.000006 -0.000029 0.377502 0.484071 -0.016369 -0.016369 11 H 0.000784 0.000006 0.377502 -0.016369 0.484071 -0.016369 12 H -0.000137 0.000006 0.377502 -0.016369 -0.016369 0.484071 13 C -0.001792 -0.001792 -0.032236 -0.001792 -0.001792 0.001666 14 H -0.000137 0.000784 0.001666 0.000006 0.000006 -0.000029 15 H 0.000784 -0.000137 -0.001792 -0.000137 0.000784 0.000006 16 H 0.000006 0.000006 -0.001792 0.000784 -0.000137 0.000006 17 P -0.021427 -0.021427 0.345233 -0.021427 -0.021427 -0.021427 13 14 15 16 17 1 C -0.032236 -0.001792 0.001666 -0.001792 0.345233 2 H -0.001792 0.000784 0.000006 -0.000137 -0.021427 3 H -0.001792 -0.000137 0.000006 0.000784 -0.021427 4 H 0.001666 0.000006 -0.000029 0.000006 -0.021427 5 C -0.032236 -0.001792 -0.001792 0.001666 0.345233 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021427 7 H -0.001792 -0.000137 0.000784 0.000006 -0.021427 8 H -0.001792 0.000784 -0.000137 0.000006 -0.021427 9 C -0.032236 0.001666 -0.001792 -0.001792 0.345233 10 H -0.001792 0.000006 -0.000137 0.000784 -0.021427 11 H -0.001792 0.000006 0.000784 -0.000137 -0.021427 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021427 13 C 5.135747 0.377502 0.377502 0.377502 0.345233 14 H 0.377502 0.484071 -0.016369 -0.016369 -0.021427 15 H 0.377502 -0.016369 0.484071 -0.016369 -0.021427 16 H 0.377502 -0.016369 -0.016369 0.484071 -0.021427 17 P 0.345233 -0.021427 -0.021427 -0.021427 13.150781 Mulliken charges: 1 1 C -0.511025 2 H 0.193224 3 H 0.193224 4 H 0.193224 5 C -0.511025 6 H 0.193224 7 H 0.193224 8 H 0.193224 9 C -0.511025 10 H 0.193224 11 H 0.193224 12 H 0.193224 13 C -0.511025 14 H 0.193224 15 H 0.193224 16 H 0.193224 17 P 0.725413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068647 5 C 0.068647 9 C 0.068647 13 C 0.068647 17 P 0.725413 APT charges: 1 1 C -0.269507 2 H 0.068786 3 H 0.068786 4 H 0.068786 5 C -0.269507 6 H 0.068786 7 H 0.068786 8 H 0.068786 9 C -0.269507 10 H 0.068786 11 H 0.068786 12 H 0.068786 13 C -0.269507 14 H 0.068786 15 H 0.068786 16 H 0.068786 17 P 1.252593 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063148 5 C -0.063148 9 C -0.063148 13 C -0.063148 17 P 1.252593 Electronic spatial extent (au): = 603.2687 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= -31.2618 YY= -31.2618 ZZ= -31.2618 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= 1.9922 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9110 YYYY= -246.9110 ZZZZ= -246.9110 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4089 XXZZ= -74.4089 YYZZ= -74.4089 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626437363891D+02 E-N=-1.693503160997D+03 KE= 4.978518185097D+02 Symmetry A KE= 2.853337178396D+02 Symmetry B1 KE= 7.083936689004D+01 Symmetry B2 KE= 7.083936689004D+01 Symmetry B3 KE= 7.083936689004D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342899 106.043711 2 (T2)--O -10.376141 15.881649 3 (T2)--O -10.376141 15.881649 4 (T2)--O -10.376141 15.881649 5 (A1)--O -10.376136 15.882459 6 (A1)--O -6.808297 15.682481 7 (T2)--O -4.969841 14.704897 8 (T2)--O -4.969841 14.704897 9 (T2)--O -4.969841 14.704897 10 (A1)--O -0.992650 1.499258 11 (T2)--O -0.890810 1.374059 12 (T2)--O -0.890810 1.374059 13 (T2)--O -0.890810 1.374059 14 (A1)--O -0.733018 1.627702 15 (T2)--O -0.633694 1.029695 16 (T2)--O -0.633694 1.029695 17 (T2)--O -0.633694 1.029695 18 (E)--O -0.602219 0.965623 19 (E)--O -0.602219 0.965623 20 (T1)--O -0.578736 1.048074 21 (T1)--O -0.578736 1.048074 22 (T1)--O -0.578736 1.048074 23 (T2)--O -0.539269 1.381310 24 (T2)--O -0.539269 1.381310 25 (T2)--O -0.539269 1.381310 26 (T2)--V -0.110114 1.504317 27 (T2)--V -0.110114 1.504317 28 (T2)--V -0.110114 1.504317 29 (A1)--V -0.101509 0.893256 30 (A1)--V -0.051176 2.726142 31 (E)--V -0.041289 0.829251 32 (E)--V -0.041289 0.829251 33 (T2)--V -0.038214 0.863030 34 (T2)--V -0.038214 0.863030 35 (T2)--V -0.038214 0.863030 36 (T2)--V 0.006356 1.143375 37 (T2)--V 0.006356 1.143375 38 (T2)--V 0.006356 1.143375 39 (T1)--V 0.025551 1.012207 40 (T1)--V 0.025551 1.012207 41 (T1)--V 0.025551 1.012207 42 (T2)--V 0.197174 1.952443 43 (T2)--V 0.197174 1.952443 44 (T2)--V 0.197174 1.952443 45 (E)--V 0.247584 1.735101 46 (E)--V 0.247584 1.735101 47 (A1)--V 0.296697 1.650326 48 (T2)--V 0.435802 1.925000 49 (T2)--V 0.435802 1.925000 50 (T2)--V 0.435802 1.925000 51 (T2)--V 0.467446 1.878483 52 (T2)--V 0.467446 1.878483 53 (T2)--V 0.467446 1.878483 54 (A1)--V 0.474003 1.859195 55 (E)--V 0.569719 1.891081 56 (E)--V 0.569719 1.891081 57 (T1)--V 0.576831 1.779357 58 (T1)--V 0.576831 1.779357 59 (T1)--V 0.576831 1.779357 60 (T2)--V 0.685463 2.264873 61 (T2)--V 0.685463 2.264873 62 (T2)--V 0.685463 2.264873 63 (T1)--V 0.697380 2.477576 64 (T1)--V 0.697380 2.477576 65 (T1)--V 0.697380 2.477576 66 (A1)--V 0.711073 2.552017 67 (T2)--V 0.716060 2.657679 68 (T2)--V 0.716060 2.657679 69 (T2)--V 0.716060 2.657679 70 (E)--V 0.741032 2.422006 71 (E)--V 0.741032 2.422006 72 (T2)--V 0.816006 2.752154 73 (T2)--V 0.816006 2.752154 74 (T2)--V 0.816006 2.752154 75 (T2)--V 1.095581 2.254464 76 (T2)--V 1.095581 2.254464 77 (T2)--V 1.095581 2.254464 78 (T1)--V 1.228239 2.454464 79 (T1)--V 1.228239 2.454464 80 (T1)--V 1.228239 2.454464 81 (A1)--V 1.238486 2.314970 82 (E)--V 1.307133 2.553849 83 (E)--V 1.307133 2.553849 84 (T2)--V 1.505635 2.729087 85 (T2)--V 1.505635 2.729087 86 (T2)--V 1.505635 2.729087 87 (A1)--V 1.750883 3.727779 88 (T1)--V 1.852350 2.841536 89 (T1)--V 1.852350 2.841536 90 (T1)--V 1.852350 2.841536 91 (A2)--V 1.853327 2.835615 92 (E)--V 1.874327 3.113420 93 (E)--V 1.874327 3.113420 94 (T2)--V 1.880098 3.197300 95 (T2)--V 1.880098 3.197300 96 (T2)--V 1.880098 3.197300 97 (T1)--V 1.932709 3.277249 98 (T1)--V 1.932709 3.277249 99 (T1)--V 1.932709 3.277249 100 (T2)--V 1.965137 3.591027 101 (T2)--V 1.965137 3.591027 102 (T2)--V 1.965137 3.591027 103 (T1)--V 2.146708 3.208377 104 (T1)--V 2.146708 3.208377 105 (T1)--V 2.146708 3.208377 106 (T2)--V 2.190847 3.327611 107 (T2)--V 2.190847 3.327611 108 (T2)--V 2.190847 3.327611 109 (E)--V 2.193865 3.378857 110 (E)--V 2.193865 3.378857 111 (A1)--V 2.419713 3.507104 112 (T2)--V 2.475161 3.540520 113 (T2)--V 2.475161 3.540520 114 (T2)--V 2.475161 3.540520 115 (E)--V 2.611270 3.783805 116 (E)--V 2.611270 3.783805 117 (T1)--V 2.653576 3.780507 118 (T1)--V 2.653576 3.780507 119 (T1)--V 2.653576 3.780507 120 (T2)--V 2.673770 3.825209 121 (T2)--V 2.673770 3.825209 122 (T2)--V 2.673770 3.825209 123 (A1)--V 2.958084 5.191474 124 (T2)--V 3.006372 4.925558 125 (T2)--V 3.006372 4.925558 126 (T2)--V 3.006372 4.925558 127 (T2)--V 3.224544 5.073029 128 (T2)--V 3.224544 5.073029 129 (T2)--V 3.224544 5.073029 130 (E)--V 3.243246 5.075893 131 (E)--V 3.243246 5.075893 132 (T1)--V 3.251573 5.055044 133 (T1)--V 3.251573 5.055044 134 (T1)--V 3.251573 5.055044 135 (A1)--V 3.349631 10.516077 136 (A1)--V 4.262460 9.986852 137 (T2)--V 4.273337 10.004937 138 (T2)--V 4.273337 10.004937 139 (T2)--V 4.273337 10.004937 Total kinetic energy from orbitals= 4.978518185097D+02 Exact polarizability: 60.536 0.000 60.536 0.000 0.000 60.536 Approx polarizability: 83.312 0.000 83.312 0.000 0.000 83.312 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [P(CH3)4]+ frequency and MOs Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25531 2 C 1 S Val( 2S) 1.20603 -0.52901 3 C 1 S Ryd( 3S) 0.00142 1.00829 4 C 1 S Ryd( 4S) 0.00001 4.10815 5 C 1 px Val( 2p) 1.28195 -0.31704 6 C 1 px Ryd( 3p) 0.00146 0.48999 7 C 1 py Val( 2p) 1.28195 -0.31704 8 C 1 py Ryd( 3p) 0.00146 0.48999 9 C 1 pz Val( 2p) 1.28195 -0.31704 10 C 1 pz Ryd( 3p) 0.00146 0.48999 11 C 1 dxy Ryd( 3d) 0.00094 2.23928 12 C 1 dxz Ryd( 3d) 0.00094 2.23928 13 C 1 dyz Ryd( 3d) 0.00094 2.23928 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75458 15 C 1 dz2 Ryd( 3d) 0.00010 1.75458 16 H 2 S Val( 1S) 0.70113 -0.07625 17 H 2 S Ryd( 2S) 0.00056 0.49628 18 H 2 px Ryd( 2p) 0.00017 2.37133 19 H 2 py Ryd( 2p) 0.00014 2.35302 20 H 2 pz Ryd( 2p) 0.00017 2.37133 21 H 3 S Val( 1S) 0.70113 -0.07625 22 H 3 S Ryd( 2S) 0.00056 0.49628 23 H 3 px Ryd( 2p) 0.00017 2.37133 24 H 3 py Ryd( 2p) 0.00017 2.37133 25 H 3 pz Ryd( 2p) 0.00014 2.35302 26 H 4 S Val( 1S) 0.70113 -0.07625 27 H 4 S Ryd( 2S) 0.00056 0.49628 28 H 4 px Ryd( 2p) 0.00014 2.35302 29 H 4 py Ryd( 2p) 0.00017 2.37133 30 H 4 pz Ryd( 2p) 0.00017 2.37133 31 C 5 S Cor( 1S) 1.99942 -10.25531 32 C 5 S Val( 2S) 1.20603 -0.52901 33 C 5 S Ryd( 3S) 0.00142 1.00829 34 C 5 S Ryd( 4S) 0.00001 4.10815 35 C 5 px Val( 2p) 1.28195 -0.31704 36 C 5 px Ryd( 3p) 0.00146 0.48999 37 C 5 py Val( 2p) 1.28195 -0.31704 38 C 5 py Ryd( 3p) 0.00146 0.48999 39 C 5 pz Val( 2p) 1.28195 -0.31704 40 C 5 pz Ryd( 3p) 0.00146 0.48999 41 C 5 dxy Ryd( 3d) 0.00094 2.23928 42 C 5 dxz Ryd( 3d) 0.00094 2.23928 43 C 5 dyz Ryd( 3d) 0.00094 2.23928 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75458 45 C 5 dz2 Ryd( 3d) 0.00010 1.75458 46 H 6 S Val( 1S) 0.70113 -0.07625 47 H 6 S Ryd( 2S) 0.00056 0.49628 48 H 6 px Ryd( 2p) 0.00017 2.37133 49 H 6 py Ryd( 2p) 0.00014 2.35302 50 H 6 pz Ryd( 2p) 0.00017 2.37133 51 H 7 S Val( 1S) 0.70113 -0.07625 52 H 7 S Ryd( 2S) 0.00056 0.49628 53 H 7 px Ryd( 2p) 0.00017 2.37133 54 H 7 py Ryd( 2p) 0.00017 2.37133 55 H 7 pz Ryd( 2p) 0.00014 2.35302 56 H 8 S Val( 1S) 0.70113 -0.07625 57 H 8 S Ryd( 2S) 0.00056 0.49628 58 H 8 px Ryd( 2p) 0.00014 2.35302 59 H 8 py Ryd( 2p) 0.00017 2.37133 60 H 8 pz Ryd( 2p) 0.00017 2.37133 61 C 9 S Cor( 1S) 1.99942 -10.25531 62 C 9 S Val( 2S) 1.20603 -0.52901 63 C 9 S Ryd( 3S) 0.00142 1.00829 64 C 9 S Ryd( 4S) 0.00001 4.10815 65 C 9 px Val( 2p) 1.28195 -0.31704 66 C 9 px Ryd( 3p) 0.00146 0.48999 67 C 9 py Val( 2p) 1.28195 -0.31704 68 C 9 py Ryd( 3p) 0.00146 0.48999 69 C 9 pz Val( 2p) 1.28195 -0.31704 70 C 9 pz Ryd( 3p) 0.00146 0.48999 71 C 9 dxy Ryd( 3d) 0.00094 2.23928 72 C 9 dxz Ryd( 3d) 0.00094 2.23928 73 C 9 dyz Ryd( 3d) 0.00094 2.23928 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75458 75 C 9 dz2 Ryd( 3d) 0.00010 1.75458 76 H 10 S Val( 1S) 0.70113 -0.07625 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00014 2.35302 79 H 10 py Ryd( 2p) 0.00017 2.37133 80 H 10 pz Ryd( 2p) 0.00017 2.37133 81 H 11 S Val( 1S) 0.70113 -0.07625 82 H 11 S Ryd( 2S) 0.00056 0.49628 83 H 11 px Ryd( 2p) 0.00017 2.37133 84 H 11 py Ryd( 2p) 0.00014 2.35302 85 H 11 pz Ryd( 2p) 0.00017 2.37133 86 H 12 S Val( 1S) 0.70113 -0.07625 87 H 12 S Ryd( 2S) 0.00056 0.49628 88 H 12 px Ryd( 2p) 0.00017 2.37133 89 H 12 py Ryd( 2p) 0.00017 2.37133 90 H 12 pz Ryd( 2p) 0.00014 2.35302 91 C 13 S Cor( 1S) 1.99942 -10.25531 92 C 13 S Val( 2S) 1.20603 -0.52901 93 C 13 S Ryd( 3S) 0.00142 1.00829 94 C 13 S Ryd( 4S) 0.00001 4.10815 95 C 13 px Val( 2p) 1.28195 -0.31704 96 C 13 px Ryd( 3p) 0.00146 0.48999 97 C 13 py Val( 2p) 1.28195 -0.31704 98 C 13 py Ryd( 3p) 0.00146 0.48999 99 C 13 pz Val( 2p) 1.28195 -0.31704 100 C 13 pz Ryd( 3p) 0.00146 0.48999 101 C 13 dxy Ryd( 3d) 0.00094 2.23928 102 C 13 dxz Ryd( 3d) 0.00094 2.23928 103 C 13 dyz Ryd( 3d) 0.00094 2.23928 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75458 105 C 13 dz2 Ryd( 3d) 0.00010 1.75458 106 H 14 S Val( 1S) 0.70113 -0.07625 107 H 14 S Ryd( 2S) 0.00056 0.49628 108 H 14 px Ryd( 2p) 0.00017 2.37133 109 H 14 py Ryd( 2p) 0.00017 2.37133 110 H 14 pz Ryd( 2p) 0.00014 2.35302 111 H 15 S Val( 1S) 0.70113 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49628 113 H 15 px Ryd( 2p) 0.00014 2.35302 114 H 15 py Ryd( 2p) 0.00017 2.37133 115 H 15 pz Ryd( 2p) 0.00017 2.37133 116 H 16 S Val( 1S) 0.70113 -0.07625 117 H 16 S Ryd( 2S) 0.00056 0.49628 118 H 16 px Ryd( 2p) 0.00017 2.37133 119 H 16 py Ryd( 2p) 0.00014 2.35302 120 H 16 pz Ryd( 2p) 0.00017 2.37133 121 P 17 S Cor( 1S) 2.00000 -76.49193 122 P 17 S Cor( 2S) 1.99865 -7.46640 123 P 17 S Val( 3S) 1.03717 -0.56900 124 P 17 S Ryd( 4S) 0.00204 0.50111 125 P 17 S Ryd( 5S) 0.00000 3.25233 126 P 17 px Cor( 2p) 1.99983 -4.96022 127 P 17 px Val( 3p) 0.75047 -0.24750 128 P 17 px Ryd( 4p) 0.00056 0.22888 129 P 17 py Cor( 2p) 1.99983 -4.96022 130 P 17 py Val( 3p) 0.75047 -0.24750 131 P 17 py Ryd( 4p) 0.00056 0.22888 132 P 17 pz Cor( 2p) 1.99983 -4.96022 133 P 17 pz Val( 3p) 0.75047 -0.24750 134 P 17 pz Ryd( 4p) 0.00056 0.22888 135 P 17 dxy Ryd( 3d) 0.01133 0.87814 136 P 17 dxz Ryd( 3d) 0.01133 0.87814 137 P 17 dyz Ryd( 3d) 0.01133 0.87814 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65121 139 P 17 dz2 Ryd( 3d) 0.00448 0.65121 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 -1.06013 1.99942 5.05190 0.00882 7.06013 H 2 0.29783 0.00000 0.70113 0.00104 0.70217 H 3 0.29783 0.00000 0.70113 0.00104 0.70217 H 4 0.29783 0.00000 0.70113 0.00104 0.70217 C 5 -1.06013 1.99942 5.05190 0.00882 7.06013 H 6 0.29783 0.00000 0.70113 0.00104 0.70217 H 7 0.29783 0.00000 0.70113 0.00104 0.70217 H 8 0.29783 0.00000 0.70113 0.00104 0.70217 C 9 -1.06013 1.99942 5.05190 0.00882 7.06013 H 10 0.29783 0.00000 0.70113 0.00104 0.70217 H 11 0.29783 0.00000 0.70113 0.00104 0.70217 H 12 0.29783 0.00000 0.70113 0.00104 0.70217 C 13 -1.06013 1.99942 5.05190 0.00882 7.06013 H 14 0.29783 0.00000 0.70113 0.00104 0.70217 H 15 0.29783 0.00000 0.70113 0.00104 0.70217 H 16 0.29783 0.00000 0.70113 0.00104 0.70217 P 17 1.66663 9.99814 3.28858 0.04665 13.33337 ======================================================================= * Total * 1.00000 17.99581 31.90973 0.09446 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90973 ( 99.7179% of 32) Natural Minimal Basis 49.90554 ( 99.8111% of 50) Natural Rydberg Basis 0.09446 ( 0.1889% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72329 0.27671 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72749 ( 99.148% of 32) ================== ============================ Total Lewis 49.72329 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22643 ( 0.453% of 50) Rydberg non-Lewis 0.05028 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27671 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98386) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 2. (1.98386) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98386) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98386) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98386) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 10. (1.98386) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 11. (1.98386) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 13. (1.98386) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0100 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (1.98386) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 15. (1.98386) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.43%) 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( 61.14%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 0.0106 0.3467 0.0106 0.3467 0.0106 0.3467 0.0960 0.0960 0.0960 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1435 0.0021 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 -0.1047 0.0021 -0.1435 29. (0.00016) RY*( 4) C 1 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 0.0164 -0.4340 0.0164 -0.4340 0.0164 -0.4340 0.2581 0.2581 0.2581 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.16%)p 1.30( 6.72%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.81( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 -0.1668 -0.0988 37. (0.00007) RY*( 2) H 2 s( 4.56%)p20.94( 95.44%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 -0.0988 -0.1668 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.94( 95.44%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1668 -0.0988 -0.0988 45. (0.00007) RY*( 2) H 4 s( 4.56%)p20.94( 95.44%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.14%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0106 -0.3467 -0.0106 -0.3467 0.0106 0.3467 0.0960 -0.0960 -0.0960 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1435 -0.0021 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 0.1047 0.0021 -0.1435 51. (0.00016) RY*( 4) C 5 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 -0.0164 0.4340 -0.0164 0.4340 0.0164 -0.4340 0.2581 -0.2581 -0.2581 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.16%)p 1.30( 6.72%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.81( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 0.1668 -0.0988 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.94( 95.44%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 0.0988 -0.1668 63. (0.00007) RY*( 2) H 7 s( 4.56%)p20.94( 95.44%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1668 0.0988 -0.0988 67. (0.00007) RY*( 2) H 8 s( 4.56%)p20.94( 95.44%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.14%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0106 -0.3467 0.0106 0.3467 -0.0106 -0.3467 -0.0960 0.0960 -0.0960 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1435 0.0021 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 -0.1047 -0.0021 0.1435 73. (0.00016) RY*( 4) C 9 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 -0.0164 0.4340 0.0164 -0.4340 -0.0164 0.4340 -0.2581 0.2581 -0.2581 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.16%)p 1.30( 6.72%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.81( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1668 -0.0988 0.0988 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.94( 95.44%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 -0.1668 0.0988 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.94( 95.44%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0988 -0.0988 0.1668 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.94( 95.44%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.14%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 0.0106 0.3467 -0.0106 -0.3467 -0.0106 -0.3467 -0.0960 -0.0960 0.0960 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1435 -0.0021 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 0.1047 -0.0021 0.1435 95. (0.00016) RY*( 4) C 13 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 0.0164 -0.4340 -0.0164 0.4340 -0.0164 0.4340 -0.2581 -0.2581 0.2581 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.16%)p 1.30( 6.72%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.81( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 0.0988 0.1668 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.94( 95.44%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1668 0.0988 0.0988 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.94( 95.44%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0988 0.1668 0.0988 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.94( 95.44%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.28( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1221 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.28( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1221 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.28( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00448) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.1215 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1215 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.1215 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0100 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.43%) 0.6359* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.43%) 0.6359* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.43%) 0.6359* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.43%) 0.6359* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 315.5 54.0 316.6 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 124.8 45.0 123.8 45.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 134.5 54.0 133.4 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.5 126.0 46.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.5 126.0 223.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 135.0 56.2 135.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 55.2 315.0 56.2 315.0 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 225.5 126.0 226.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 44.5 126.0 43.4 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 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 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.59 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 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 1.20 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 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 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 1.98386 -0.69145 135(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69145 131(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69145 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78602 131(g),135(g),139(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69145 139(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69145 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69145 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78602 127(g),135(g),139(g),125(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69145 131(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69145 127(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69145 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78602 127(g),131(g),139(g),124(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69145 135(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69145 127(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69145 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78602 127(g),131(g),135(g),126(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25530 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25530 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25530 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25530 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49193 22. CR ( 2) P 17 1.99865 -7.46615 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96023 24. CR ( 4) P 17 1.99983 -4.96023 25. CR ( 5) P 17 1.99983 -4.96023 26. RY*( 1) C 1 0.00114 0.96547 27. RY*( 2) C 1 0.00094 0.65367 28. RY*( 3) C 1 0.00094 0.65367 29. RY*( 4) C 1 0.00016 0.83858 30. RY*( 5) C 1 0.00001 4.05523 31. RY*( 6) C 1 0.00001 2.03299 32. RY*( 7) C 1 0.00001 2.04846 33. RY*( 8) C 1 0.00001 2.05964 34. RY*( 9) C 1 0.00001 1.74772 35. RY*( 10) C 1 0.00001 1.74769 36. RY*( 1) H 2 0.00059 0.56842 37. RY*( 2) H 2 0.00007 2.06287 38. RY*( 3) H 2 0.00005 2.14035 39. RY*( 4) H 2 0.00000 2.81557 40. RY*( 1) H 3 0.00059 0.56842 41. RY*( 2) H 3 0.00007 2.06287 42. RY*( 3) H 3 0.00005 2.14035 43. RY*( 4) H 3 0.00000 2.81557 44. RY*( 1) H 4 0.00059 0.56842 45. RY*( 2) H 4 0.00007 2.06287 46. RY*( 3) H 4 0.00005 2.14035 47. RY*( 4) H 4 0.00000 2.81557 48. RY*( 1) C 5 0.00114 0.96547 49. RY*( 2) C 5 0.00094 0.65367 50. RY*( 3) C 5 0.00094 0.65367 51. RY*( 4) C 5 0.00016 0.83858 52. RY*( 5) C 5 0.00001 4.05523 53. RY*( 6) C 5 0.00001 2.03299 54. RY*( 7) C 5 0.00001 2.04846 55. RY*( 8) C 5 0.00001 2.05964 56. RY*( 9) C 5 0.00001 1.74772 57. RY*( 10) C 5 0.00001 1.74769 58. RY*( 1) H 6 0.00059 0.56842 59. RY*( 2) H 6 0.00007 2.06287 60. RY*( 3) H 6 0.00005 2.14035 61. RY*( 4) H 6 0.00000 2.81557 62. RY*( 1) H 7 0.00059 0.56842 63. RY*( 2) H 7 0.00007 2.06287 64. RY*( 3) H 7 0.00005 2.14035 65. RY*( 4) H 7 0.00000 2.81557 66. RY*( 1) H 8 0.00059 0.56842 67. RY*( 2) H 8 0.00007 2.06287 68. RY*( 3) H 8 0.00005 2.14035 69. RY*( 4) H 8 0.00000 2.81557 70. RY*( 1) C 9 0.00114 0.96547 71. RY*( 2) C 9 0.00094 0.65367 72. RY*( 3) C 9 0.00094 0.65367 73. RY*( 4) C 9 0.00016 0.83858 74. RY*( 5) C 9 0.00001 4.05523 75. RY*( 6) C 9 0.00001 2.03299 76. RY*( 7) C 9 0.00001 2.04846 77. RY*( 8) C 9 0.00001 2.05964 78. RY*( 9) C 9 0.00001 1.74772 79. RY*( 10) C 9 0.00001 1.74769 80. RY*( 1) H 10 0.00059 0.56842 81. RY*( 2) H 10 0.00007 2.06287 82. RY*( 3) H 10 0.00005 2.14035 83. RY*( 4) H 10 0.00000 2.81557 84. RY*( 1) H 11 0.00059 0.56842 85. RY*( 2) H 11 0.00007 2.06287 86. RY*( 3) H 11 0.00005 2.14035 87. RY*( 4) H 11 0.00000 2.81557 88. RY*( 1) H 12 0.00059 0.56842 89. RY*( 2) H 12 0.00007 2.06287 90. RY*( 3) H 12 0.00005 2.14035 91. RY*( 4) H 12 0.00000 2.81557 92. RY*( 1) C 13 0.00114 0.96547 93. RY*( 2) C 13 0.00094 0.65367 94. RY*( 3) C 13 0.00094 0.65367 95. RY*( 4) C 13 0.00016 0.83858 96. RY*( 5) C 13 0.00001 4.05523 97. RY*( 6) C 13 0.00001 2.03299 98. RY*( 7) C 13 0.00001 2.04846 99. RY*( 8) C 13 0.00001 2.05964 100. RY*( 9) C 13 0.00001 1.74772 101. RY*( 10) C 13 0.00001 1.74769 102. RY*( 1) H 14 0.00059 0.56842 103. RY*( 2) H 14 0.00007 2.06287 104. RY*( 3) H 14 0.00005 2.14035 105. RY*( 4) H 14 0.00000 2.81557 106. RY*( 1) H 15 0.00059 0.56842 107. RY*( 2) H 15 0.00007 2.06287 108. RY*( 3) H 15 0.00005 2.14035 109. RY*( 4) H 15 0.00000 2.81557 110. RY*( 1) H 16 0.00059 0.56842 111. RY*( 2) H 16 0.00007 2.06287 112. RY*( 3) H 16 0.00005 2.14035 113. RY*( 4) H 16 0.00000 2.81557 114. RY*( 1) P 17 0.00546 0.85482 115. RY*( 2) P 17 0.00546 0.85482 116. RY*( 3) P 17 0.00546 0.85482 117. RY*( 4) P 17 0.00448 0.65121 118. RY*( 5) P 17 0.00448 0.65121 119. RY*( 6) P 17 0.00204 0.50084 120. RY*( 7) P 17 0.00048 0.22989 121. RY*( 8) P 17 0.00048 0.22989 122. RY*( 9) P 17 0.00048 0.22989 123. RY*( 10) P 17 0.00000 3.25233 124. BD*( 1) C 1 - H 2 0.00439 0.27757 125. BD*( 1) C 1 - H 3 0.00439 0.27757 126. BD*( 1) C 1 - H 4 0.00439 0.27757 127. BD*( 1) C 1 - P 17 0.04344 0.03208 128. BD*( 1) C 5 - H 6 0.00439 0.27757 129. BD*( 1) C 5 - H 7 0.00439 0.27757 130. BD*( 1) C 5 - H 8 0.00439 0.27757 131. BD*( 1) C 5 - P 17 0.04344 0.03208 132. BD*( 1) C 9 - H 10 0.00439 0.27757 133. BD*( 1) C 9 - H 11 0.00439 0.27757 134. BD*( 1) C 9 - H 12 0.00439 0.27757 135. BD*( 1) C 9 - P 17 0.04344 0.03208 136. BD*( 1) C 13 - H 14 0.00439 0.27757 137. BD*( 1) C 13 - H 15 0.00439 0.27757 138. BD*( 1) C 13 - H 16 0.00439 0.27757 139. BD*( 1) C 13 - P 17 0.04344 0.03208 ------------------------------- Total Lewis 49.72329 ( 99.4466%) Valence non-Lewis 0.22643 ( 0.4529%) Rydberg non-Lewis 0.05028 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0016 0.0017 0.0028 26.3395 26.3395 26.3395 Low frequencies --- 161.0408 195.5274 195.5274 Diagonal vibrational polarizability: 3.5279890 3.5279890 3.5279890 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 -- 161.0408 195.5274 195.5274 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0154 0.0231 0.0231 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.00 0.01 2 1 0.20 0.00 -0.20 -0.01 -0.04 0.01 -0.30 0.00 0.30 3 1 -0.20 0.20 0.00 0.03 -0.03 0.02 0.28 -0.29 0.02 4 1 0.00 -0.20 0.20 0.02 -0.01 0.01 -0.02 0.29 -0.29 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.02 -0.01 6 1 -0.20 0.00 -0.20 -0.30 0.00 -0.30 0.01 -0.04 0.00 7 1 0.20 -0.20 0.00 0.28 -0.28 -0.02 0.01 -0.02 -0.02 8 1 0.00 0.20 0.20 -0.02 0.28 0.28 0.02 -0.02 -0.02 9 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 0.00 0.01 10 1 0.00 -0.20 -0.20 0.02 0.01 0.01 -0.02 -0.28 -0.27 11 1 -0.20 0.00 0.20 -0.01 0.04 0.01 -0.29 0.00 0.29 12 1 0.20 0.20 0.00 0.03 0.03 0.02 0.27 0.28 0.02 13 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 -0.01 14 1 -0.20 -0.20 0.00 0.28 0.28 -0.02 0.00 0.00 -0.02 15 1 0.00 0.20 -0.20 -0.02 -0.28 0.28 0.02 0.04 -0.03 16 1 0.20 0.00 0.20 -0.30 0.00 -0.30 0.02 0.04 0.01 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 -- 195.5274 223.1456 223.1456 Red. masses -- 1.0255 2.3419 2.3419 Frc consts -- 0.0231 0.0687 0.0687 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.07 0.14 -0.07 -0.12 0.00 0.12 2 1 0.18 0.00 -0.18 0.00 0.29 0.00 -0.17 0.00 0.17 3 1 -0.21 0.20 0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 4 1 -0.03 -0.20 0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.09 5 6 -0.01 0.00 -0.01 0.07 -0.14 -0.07 0.12 0.00 0.12 6 1 0.18 0.00 0.18 0.00 -0.29 0.00 0.17 0.00 0.17 7 1 -0.21 0.21 -0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 8 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.09 9 6 0.01 0.00 -0.01 0.07 0.14 0.07 0.12 0.00 -0.12 10 1 0.03 -0.22 -0.22 0.15 0.15 0.15 0.25 -0.09 -0.09 11 1 -0.19 0.00 0.19 0.00 0.29 0.00 0.17 0.00 -0.17 12 1 0.22 0.22 -0.03 0.15 0.15 0.15 0.09 0.09 -0.25 13 6 0.01 0.00 0.01 -0.07 -0.14 0.07 -0.12 0.00 -0.12 14 1 0.21 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.25 15 1 0.03 -0.21 0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.09 16 1 -0.19 0.00 -0.19 0.00 -0.29 0.00 -0.17 0.00 -0.17 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 271.1310 271.1310 271.1310 Red. masses -- 2.4780 2.4780 2.4780 Frc consts -- 0.1073 0.1073 0.1073 IR Inten -- 1.7696 1.7696 1.7696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 -0.10 0.03 0.14 0.03 -0.11 0.00 0.11 2 1 0.00 0.25 0.00 0.10 0.28 0.10 -0.18 0.00 0.18 3 1 -0.20 0.06 -0.19 -0.04 0.14 -0.04 -0.04 0.14 0.31 4 1 -0.19 0.06 -0.20 -0.04 0.14 -0.04 -0.31 -0.14 0.04 5 6 -0.10 0.05 0.10 -0.11 0.00 -0.10 0.03 0.14 -0.03 6 1 0.00 0.25 0.01 -0.18 0.00 -0.18 0.10 0.27 -0.10 7 1 -0.20 0.06 0.20 -0.05 0.14 -0.31 -0.04 0.14 0.04 8 1 -0.19 0.06 0.20 -0.32 -0.14 -0.04 -0.04 0.14 0.04 9 6 0.10 0.05 0.10 0.03 -0.14 0.03 -0.11 0.00 0.11 10 1 0.19 0.06 0.20 -0.04 -0.14 -0.04 -0.31 0.14 0.04 11 1 0.00 0.26 0.00 0.10 -0.27 0.10 -0.18 0.00 0.18 12 1 0.20 0.06 0.19 -0.04 -0.14 -0.04 -0.04 -0.14 0.31 13 6 0.10 0.05 -0.10 -0.10 0.00 -0.11 0.03 -0.14 -0.03 14 1 0.20 0.06 -0.19 -0.04 -0.14 -0.32 -0.04 -0.14 0.04 15 1 0.20 0.06 -0.20 -0.31 0.14 -0.05 -0.04 -0.14 0.04 16 1 0.01 0.25 0.00 -0.18 0.00 -0.18 0.10 -0.27 -0.10 17 15 0.00 -0.13 0.00 0.09 0.00 0.09 0.09 0.00 -0.09 10 11 12 A1 T2 T2 Frequencies -- 614.0624 755.9282 755.9282 Red. masses -- 3.9113 3.5929 3.5929 Frc consts -- 0.8690 1.2096 1.2096 IR Inten -- 0.0000 4.2832 4.2832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.09 -0.03 -0.09 0.17 0.19 0.17 2 1 -0.14 -0.14 -0.14 -0.20 -0.27 -0.21 0.12 0.10 0.13 3 1 -0.14 -0.14 -0.14 0.05 -0.06 0.03 0.23 0.18 0.22 4 1 -0.14 -0.14 -0.14 0.03 -0.05 0.05 0.21 0.18 0.23 5 6 0.15 0.15 -0.15 -0.13 -0.07 0.11 -0.01 0.02 -0.06 6 1 0.14 0.14 -0.14 -0.21 -0.27 0.24 0.12 0.07 0.01 7 1 0.14 0.14 -0.14 -0.02 -0.13 0.06 -0.09 -0.13 0.17 8 1 0.14 0.14 -0.14 0.02 -0.06 -0.02 0.18 0.18 -0.09 9 6 0.15 -0.15 0.15 0.15 -0.11 0.16 0.11 -0.16 0.11 10 1 0.14 -0.14 0.14 0.08 -0.14 0.06 0.20 -0.14 0.22 11 1 0.14 -0.14 0.14 0.24 -0.28 0.24 0.02 0.03 0.02 12 1 0.14 -0.14 0.14 0.06 -0.13 0.07 0.22 -0.14 0.21 13 6 -0.15 0.15 0.15 0.12 -0.08 -0.13 -0.07 0.02 0.00 14 1 -0.14 0.14 0.14 -0.01 -0.06 0.02 -0.09 0.18 0.18 15 1 -0.14 0.14 0.14 0.07 -0.13 -0.03 0.17 -0.13 -0.09 16 1 -0.14 0.14 0.14 0.24 -0.28 -0.21 0.01 0.07 0.12 17 15 0.00 0.00 0.00 -0.03 0.17 -0.03 -0.12 -0.04 -0.12 13 14 15 T2 T1 T1 Frequencies -- 755.9282 823.8627 823.8627 Red. masses -- 3.5929 1.1711 1.1711 Frc consts -- 1.2096 0.4683 0.4683 IR Inten -- 4.2832 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 -0.02 -0.02 0.04 0.04 -0.06 0.02 2 1 0.07 0.00 -0.06 0.13 0.09 -0.01 0.19 0.33 0.23 3 1 -0.09 -0.16 -0.18 -0.13 -0.15 -0.21 -0.19 0.04 -0.12 4 1 0.18 0.16 0.09 0.12 0.15 0.01 -0.21 -0.04 -0.23 5 6 0.14 0.18 -0.14 0.02 -0.06 -0.04 -0.04 0.02 -0.02 6 1 0.08 0.04 -0.08 0.23 0.33 -0.19 0.01 -0.09 0.13 7 1 0.23 0.17 -0.22 -0.23 -0.04 0.21 -0.01 -0.14 0.12 8 1 0.22 0.17 -0.23 -0.11 0.04 0.19 0.21 0.14 -0.13 9 6 -0.04 0.00 0.03 -0.02 0.02 0.04 0.04 0.06 0.02 10 1 0.18 -0.16 0.09 0.11 -0.14 0.01 -0.21 0.04 -0.23 11 1 0.06 0.00 -0.07 0.13 -0.09 0.00 0.19 -0.33 0.23 12 1 -0.09 0.16 -0.18 -0.13 0.14 -0.21 -0.19 -0.04 -0.12 13 6 0.14 -0.18 -0.14 0.02 0.06 -0.04 -0.04 -0.02 -0.02 14 1 0.23 -0.16 -0.22 -0.23 0.04 0.21 -0.01 0.14 0.12 15 1 0.22 -0.16 -0.23 -0.12 -0.04 0.19 0.21 -0.15 -0.13 16 1 0.07 -0.03 -0.07 0.23 -0.33 -0.19 0.01 0.09 0.13 17 15 -0.13 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.8627 973.4077 973.4077 Red. masses -- 1.1711 1.2986 1.2986 Frc consts -- 0.4683 0.7249 0.7249 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.06 0.00 -0.06 0.03 -0.07 0.03 2 1 0.11 0.00 -0.11 -0.10 0.00 0.10 0.19 0.26 0.19 3 1 -0.11 -0.20 -0.24 0.12 0.22 0.23 -0.18 -0.01 -0.13 4 1 0.24 0.20 0.11 -0.23 -0.22 -0.12 -0.13 -0.01 -0.18 5 6 -0.04 0.00 -0.04 -0.06 0.00 -0.06 -0.03 0.07 0.03 6 1 0.10 0.00 0.11 0.10 0.00 0.10 -0.19 -0.26 0.19 7 1 -0.10 -0.21 0.24 -0.12 -0.22 0.23 0.18 0.01 -0.13 8 1 0.24 0.21 -0.11 0.23 0.22 -0.12 0.13 0.01 -0.18 9 6 0.04 0.00 -0.04 -0.06 0.00 0.06 -0.03 -0.07 -0.03 10 1 -0.24 0.21 -0.11 0.23 -0.22 0.12 0.13 -0.01 0.18 11 1 -0.11 0.00 0.11 0.10 0.00 -0.10 -0.19 0.26 -0.19 12 1 0.11 -0.21 0.24 -0.12 0.22 -0.23 0.18 -0.01 0.13 13 6 0.04 0.00 0.04 0.06 0.00 0.06 0.03 0.07 -0.03 14 1 0.11 -0.21 -0.24 0.12 -0.22 -0.23 -0.18 0.01 0.13 15 1 -0.24 0.21 0.10 -0.23 0.22 0.12 -0.13 0.01 0.18 16 1 -0.11 0.00 -0.10 -0.10 0.00 -0.10 0.19 -0.26 -0.19 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.2613 1013.2613 1013.2613 Red. masses -- 1.5924 1.5924 1.5924 Frc consts -- 0.9632 0.9632 0.9632 IR Inten -- 77.7264 77.7264 77.7264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.07 -0.04 0.08 -0.01 0.04 -0.03 0.04 2 1 0.17 0.04 -0.11 -0.15 -0.24 -0.20 0.14 0.19 0.14 3 1 -0.16 -0.26 -0.29 0.19 -0.04 0.10 -0.10 0.03 -0.05 4 1 0.24 0.26 0.09 0.20 0.05 0.23 -0.05 0.03 -0.10 5 6 -0.03 0.02 0.04 -0.03 0.08 0.02 0.07 0.01 0.07 6 1 -0.12 -0.16 0.12 -0.18 -0.26 0.20 -0.15 -0.02 -0.13 7 1 0.08 -0.03 -0.03 0.22 -0.01 -0.14 0.14 0.27 -0.28 8 1 0.03 -0.03 -0.07 0.17 0.02 -0.23 -0.26 -0.27 0.11 9 6 -0.07 -0.01 0.07 0.01 0.08 0.03 0.04 0.04 0.04 10 1 0.29 -0.26 0.16 -0.09 -0.04 -0.18 -0.07 -0.03 -0.13 11 1 0.11 0.04 -0.17 0.18 -0.21 0.13 0.16 -0.22 0.16 12 1 -0.09 0.26 -0.24 -0.22 0.06 -0.19 -0.13 -0.03 -0.07 13 6 -0.04 -0.05 0.04 0.01 0.07 -0.02 0.07 0.01 0.07 14 1 0.15 0.02 -0.09 -0.19 0.03 0.15 0.11 -0.27 -0.26 15 1 0.08 0.03 -0.15 -0.12 0.00 0.18 -0.28 0.27 0.14 16 1 -0.18 0.25 0.18 0.15 -0.19 -0.13 -0.13 -0.01 -0.15 17 15 0.06 0.02 -0.07 0.02 -0.09 -0.01 -0.07 -0.01 -0.07 22 23 24 T2 T2 T2 Frequencies -- 1361.9345 1361.9345 1361.9345 Red. masses -- 1.2053 1.2053 1.2053 Frc consts -- 1.3172 1.3172 1.3172 IR Inten -- 20.9531 20.9531 20.9531 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 -0.07 -0.06 -0.06 0.01 0.02 0.01 2 1 -0.02 -0.10 -0.06 0.18 0.41 0.17 -0.03 -0.07 -0.03 3 1 -0.03 -0.05 -0.09 0.18 0.17 0.41 -0.02 -0.04 -0.07 4 1 -0.10 -0.03 -0.05 0.40 0.17 0.18 -0.07 -0.05 -0.01 5 6 -0.05 -0.04 0.05 -0.03 -0.03 0.02 0.04 0.04 -0.04 6 1 0.12 0.29 -0.13 0.09 0.17 -0.06 -0.11 -0.26 0.12 7 1 0.13 0.12 -0.29 0.08 0.07 -0.17 -0.10 -0.13 0.26 8 1 0.29 0.11 -0.14 0.17 0.09 -0.06 -0.26 -0.12 0.10 9 6 0.00 0.00 0.00 -0.04 0.03 -0.03 -0.06 0.06 -0.06 10 1 -0.01 -0.01 -0.01 0.21 -0.08 0.10 0.37 -0.16 0.15 11 1 0.02 0.00 -0.02 0.09 -0.21 0.09 0.16 -0.36 0.16 12 1 0.00 0.01 0.00 0.11 -0.08 0.21 0.15 -0.17 0.37 13 6 -0.06 0.06 0.06 0.00 -0.01 -0.01 -0.03 0.03 0.03 14 1 0.17 -0.16 -0.38 0.00 0.03 0.02 0.07 -0.08 -0.18 15 1 0.38 -0.16 -0.17 -0.03 0.01 0.01 0.18 -0.09 -0.06 16 1 0.16 -0.38 -0.17 0.00 0.02 0.03 0.09 -0.18 -0.07 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1389.1011 1454.2940 1454.2940 Red. masses -- 1.1843 1.0489 1.0489 Frc consts -- 1.3464 1.3071 1.3071 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 0.00 0.02 -0.02 2 1 0.11 0.24 0.11 -0.19 -0.13 0.09 -0.06 0.15 0.18 3 1 0.11 0.11 0.24 -0.25 0.24 -0.01 0.10 -0.20 -0.14 4 1 0.24 0.11 0.11 0.14 0.16 -0.05 -0.01 -0.27 0.26 5 6 0.04 0.04 -0.04 -0.02 0.02 0.00 0.00 0.02 0.02 6 1 -0.11 -0.24 0.11 0.18 0.15 0.06 -0.09 0.13 -0.19 7 1 -0.11 -0.11 0.24 0.26 -0.27 0.01 0.05 -0.16 0.14 8 1 -0.24 -0.11 0.11 -0.14 -0.20 -0.10 0.01 -0.24 -0.25 9 6 0.04 -0.04 0.04 0.02 0.02 0.00 0.00 -0.02 -0.02 10 1 -0.24 0.11 -0.11 0.14 -0.16 -0.05 -0.01 0.27 0.26 11 1 -0.11 0.24 -0.11 -0.19 0.13 0.09 -0.06 -0.15 0.18 12 1 -0.11 0.11 -0.24 -0.25 -0.24 -0.01 0.10 0.20 -0.14 13 6 -0.04 0.04 0.04 -0.02 -0.02 0.00 0.00 -0.02 0.02 14 1 0.11 -0.11 -0.24 0.26 0.27 0.01 0.05 0.16 0.14 15 1 0.24 -0.11 -0.11 -0.14 0.20 -0.10 0.01 0.24 -0.25 16 1 0.11 -0.24 -0.11 0.18 -0.15 0.06 -0.09 -0.13 -0.19 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1454.2940 1461.7559 1461.7559 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3071 1.3132 1.3132 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.02 0.00 -0.02 -0.01 0.02 -0.01 2 1 0.26 0.00 -0.26 -0.26 0.00 0.25 0.07 0.17 0.07 3 1 0.18 -0.07 0.14 -0.18 0.07 -0.14 0.19 -0.25 -0.08 4 1 -0.14 0.07 -0.18 0.14 -0.07 0.18 -0.08 -0.25 0.19 5 6 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.01 -0.02 -0.01 6 1 0.26 0.00 0.26 0.26 0.00 0.25 -0.07 -0.17 0.07 7 1 0.18 -0.08 -0.14 0.18 -0.07 -0.14 -0.19 0.25 -0.08 8 1 -0.14 0.07 0.18 -0.14 0.07 0.18 0.08 0.25 0.19 9 6 0.02 0.00 -0.02 -0.02 0.00 0.02 0.01 0.02 0.01 10 1 0.14 0.07 0.18 -0.14 -0.07 -0.18 0.08 -0.25 -0.19 11 1 -0.26 0.00 0.26 0.26 0.00 -0.25 -0.07 0.17 -0.07 12 1 -0.18 -0.07 -0.14 0.18 0.07 0.14 -0.19 -0.25 0.08 13 6 0.02 0.00 0.02 0.02 0.00 0.02 -0.01 -0.02 0.01 14 1 -0.18 -0.07 0.14 -0.18 -0.07 0.14 0.19 0.25 0.08 15 1 0.14 0.07 -0.18 0.14 0.07 -0.18 -0.08 0.25 -0.19 16 1 -0.26 0.00 -0.26 -0.26 0.00 -0.25 0.07 -0.17 -0.07 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.2208 1481.2208 1481.2208 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3457 1.3457 1.3457 IR Inten -- 25.5280 25.5280 25.5280 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 2 1 -0.31 0.00 0.31 -0.04 -0.12 -0.06 -0.07 -0.17 -0.07 3 1 -0.23 0.08 -0.18 -0.13 0.20 0.09 -0.18 0.23 0.07 4 1 0.18 -0.08 0.23 0.08 0.21 -0.15 0.07 0.23 -0.17 5 6 0.01 -0.02 0.00 0.02 0.00 0.02 0.01 -0.02 -0.01 6 1 -0.05 -0.11 0.04 -0.31 -0.01 -0.30 -0.05 -0.18 0.10 7 1 -0.13 0.19 -0.07 -0.24 0.10 0.18 -0.17 0.24 -0.09 8 1 0.08 0.18 0.12 0.19 -0.06 -0.21 0.06 0.26 0.21 9 6 0.02 0.00 -0.02 0.00 0.02 0.00 -0.01 -0.02 -0.01 10 1 0.19 0.07 0.22 0.06 -0.16 -0.11 -0.08 0.26 0.20 11 1 -0.31 0.00 0.31 -0.03 0.09 -0.05 0.08 -0.19 0.08 12 1 -0.23 -0.09 -0.18 -0.10 -0.16 0.07 0.20 0.26 -0.08 13 6 0.01 0.02 0.00 0.02 0.00 0.02 -0.01 -0.02 0.01 14 1 -0.13 -0.19 -0.07 -0.21 -0.05 0.19 0.21 0.25 0.06 15 1 0.08 -0.18 0.12 0.17 0.11 -0.25 -0.09 0.24 -0.17 16 1 -0.05 0.11 0.04 -0.30 -0.02 -0.31 0.10 -0.18 -0.05 17 15 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 34 35 36 T2 T2 T2 Frequencies -- 3063.2840 3063.2840 3063.2840 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7116 5.7116 5.7116 IR Inten -- 4.8803 4.8803 4.8803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.02 0.02 0.02 2 1 0.18 -0.18 0.18 -0.02 0.02 -0.02 -0.22 0.23 -0.22 3 1 0.18 0.18 -0.18 -0.01 -0.01 0.01 -0.22 -0.22 0.23 4 1 -0.18 0.18 0.18 0.02 -0.02 -0.02 0.23 -0.22 -0.22 5 6 -0.01 -0.01 0.01 0.02 0.02 -0.02 0.00 0.00 0.00 6 1 0.15 -0.16 -0.15 -0.24 0.25 0.24 0.02 -0.02 -0.02 7 1 0.15 0.15 0.15 -0.24 -0.24 -0.25 0.02 0.02 0.02 8 1 -0.15 0.15 -0.15 0.25 -0.24 0.24 -0.01 0.01 -0.01 9 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.02 -0.02 0.02 10 1 0.15 0.15 -0.15 0.00 0.00 0.00 0.25 0.24 -0.24 11 1 -0.15 -0.16 -0.15 0.00 0.00 0.00 -0.24 -0.25 -0.24 12 1 -0.15 0.15 0.15 0.01 -0.01 -0.01 -0.24 0.24 0.25 13 6 0.02 -0.01 -0.02 0.02 -0.02 -0.02 0.00 0.00 0.00 14 1 -0.18 0.18 -0.18 -0.22 0.22 -0.23 0.00 0.00 0.00 15 1 0.18 0.18 0.18 0.23 0.22 0.22 0.01 0.01 0.01 16 1 -0.18 -0.19 0.18 -0.22 -0.23 0.22 0.00 0.00 0.00 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 -- 3065.3986 3156.5667 3156.5667 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7207 6.4917 6.4917 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.00 0.03 -0.02 0.04 -0.02 2 1 -0.17 0.17 -0.17 -0.01 0.00 0.01 0.24 -0.23 0.24 3 1 -0.17 -0.17 0.17 0.20 0.21 -0.20 -0.12 -0.11 0.12 4 1 0.17 -0.17 -0.17 0.20 -0.21 -0.20 0.12 -0.11 -0.12 5 6 -0.01 -0.01 0.01 0.03 0.00 0.03 0.02 -0.04 -0.02 6 1 0.17 -0.17 -0.17 0.01 0.00 0.01 -0.24 0.23 0.24 7 1 0.17 0.17 0.17 -0.20 -0.21 -0.20 0.12 0.11 0.12 8 1 -0.17 0.17 -0.17 -0.20 0.21 -0.20 -0.12 0.11 -0.12 9 6 -0.01 0.01 -0.01 0.03 0.00 -0.03 0.02 0.04 0.02 10 1 -0.17 -0.17 0.17 -0.20 -0.21 0.20 -0.12 -0.11 0.12 11 1 0.17 0.17 0.17 0.01 0.00 -0.01 -0.24 -0.23 -0.24 12 1 0.17 -0.17 -0.17 -0.20 0.21 0.20 0.12 -0.11 -0.12 13 6 0.01 -0.01 -0.01 -0.03 0.00 -0.03 -0.02 -0.04 0.02 14 1 -0.17 0.17 -0.17 0.20 -0.21 0.20 -0.12 0.11 -0.12 15 1 0.17 0.17 0.17 0.20 0.21 0.20 0.12 0.11 0.12 16 1 -0.17 -0.17 0.17 -0.01 0.00 -0.01 0.24 0.23 -0.24 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3157.0602 3157.0602 3157.0602 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4817 6.4817 6.4817 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 -0.02 0.04 -0.03 0.03 0.00 -0.03 2 1 -0.08 0.08 -0.09 0.28 -0.27 0.28 0.01 0.00 -0.01 3 1 -0.09 -0.10 0.10 -0.19 -0.18 0.18 -0.20 -0.21 0.20 4 1 -0.18 0.18 0.18 0.09 -0.09 -0.10 -0.20 0.21 0.20 5 6 -0.03 0.04 0.02 0.02 0.01 0.03 0.03 0.00 0.03 6 1 0.28 -0.27 -0.28 0.09 -0.08 -0.08 0.00 0.00 0.01 7 1 -0.10 -0.09 -0.10 -0.18 -0.18 -0.18 -0.20 -0.21 -0.20 8 1 0.18 -0.17 0.18 -0.09 0.10 -0.09 -0.20 0.21 -0.20 9 6 0.03 0.01 -0.02 -0.02 -0.04 -0.03 -0.03 0.00 0.03 10 1 -0.18 -0.18 0.18 0.09 0.09 -0.10 0.20 0.21 -0.20 11 1 -0.08 -0.08 -0.09 0.28 0.27 0.28 -0.01 0.00 0.01 12 1 -0.09 0.10 0.09 -0.19 0.18 0.18 0.20 -0.21 -0.20 13 6 -0.03 -0.04 0.02 0.02 -0.01 0.03 -0.03 0.00 -0.03 14 1 -0.10 0.09 -0.09 -0.18 0.18 -0.18 0.20 -0.21 0.20 15 1 0.18 0.18 0.19 -0.09 -0.10 -0.09 0.20 0.21 0.20 16 1 0.28 0.27 -0.28 0.09 0.08 -0.08 -0.01 0.00 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3159.0299 3159.0299 3159.0299 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4946 6.4946 6.4946 IR Inten -- 3.7175 3.7175 3.7175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.04 -0.01 0.04 0.02 -0.04 0.02 2 1 0.16 -0.16 0.16 -0.06 0.05 -0.04 -0.24 0.23 -0.24 3 1 -0.01 0.00 0.01 0.26 0.27 -0.26 0.12 0.11 -0.11 4 1 0.14 -0.14 -0.15 0.21 -0.22 -0.21 -0.12 0.12 0.13 5 6 -0.04 0.01 -0.04 0.00 0.03 0.02 0.02 -0.04 -0.02 6 1 0.04 -0.04 -0.05 0.16 -0.16 -0.16 -0.24 0.23 0.24 7 1 0.22 0.23 0.22 -0.15 -0.14 -0.14 0.12 0.11 0.12 8 1 0.26 -0.26 0.26 0.01 0.00 0.01 -0.12 0.12 -0.13 9 6 -0.02 -0.03 0.00 -0.04 0.01 0.04 -0.02 -0.04 -0.02 10 1 0.14 0.14 -0.15 0.22 0.23 -0.22 0.11 0.11 -0.12 11 1 0.17 0.16 0.17 -0.05 -0.04 -0.04 0.23 0.23 0.23 12 1 -0.01 0.01 0.01 0.26 -0.26 -0.26 -0.13 0.12 0.12 13 6 -0.04 -0.01 -0.04 0.00 -0.03 0.02 -0.02 -0.04 0.02 14 1 0.21 -0.22 0.21 -0.15 0.14 -0.14 -0.13 0.12 -0.12 15 1 0.26 0.27 0.26 0.01 0.01 0.01 0.11 0.11 0.12 16 1 0.04 0.05 -0.06 0.17 0.16 -0.17 0.23 0.23 -0.23 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 -- 545.57018 545.57018 545.57018 X 0.95722 -0.23437 0.16971 Y 0.20198 0.96116 0.18810 Z -0.20721 -0.14577 0.96738 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): 3.30799 3.30799 3.30799 Zero-point vibrational energy 401161.4 (Joules/Mol) 95.87989 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 231.70 281.32 281.32 281.32 321.06 (Kelvin) 321.06 390.10 390.10 390.10 883.50 1087.61 1087.61 1087.61 1185.35 1185.35 1185.35 1400.51 1400.51 1457.86 1457.86 1457.86 1959.52 1959.52 1959.52 1998.60 2092.40 2092.40 2092.40 2103.14 2103.14 2131.14 2131.14 2131.14 4407.38 4407.38 4407.38 4410.42 4541.59 4541.59 4542.30 4542.30 4542.30 4545.13 4545.13 4545.13 Zero-point correction= 0.152794 (Hartree/Particle) Thermal correction to Energy= 0.161288 Thermal correction to Enthalpy= 0.162232 Thermal correction to Gibbs Free Energy= 0.123660 Sum of electronic and zero-point Energies= -500.674236 Sum of electronic and thermal Energies= -500.665743 Sum of electronic and thermal Enthalpies= -500.664798 Sum of electronic and thermal Free Energies= -500.703370 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.210 30.248 81.181 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.432 24.287 20.092 Vibration 1 0.622 1.890 2.538 Vibration 2 0.636 1.846 2.175 Vibration 3 0.636 1.846 2.175 Vibration 4 0.636 1.846 2.175 Vibration 5 0.649 1.806 1.933 Vibration 6 0.649 1.806 1.933 Vibration 7 0.675 1.726 1.589 Vibration 8 0.675 1.726 1.589 Vibration 9 0.675 1.726 1.589 Vibration 10 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.131930D-56 -56.879655 -130.970246 Total V=0 0.251597D+14 13.400705 30.856264 Vib (Bot) 0.321294D-68 -68.493098 -157.711186 Vib (Bot) 1 0.125497D+01 0.098632 0.227108 Vib (Bot) 2 0.102151D+01 0.009242 0.021280 Vib (Bot) 3 0.102151D+01 0.009242 0.021280 Vib (Bot) 4 0.102151D+01 0.009242 0.021280 Vib (Bot) 5 0.885258D+00 -0.052930 -0.121876 Vib (Bot) 6 0.885258D+00 -0.052930 -0.121876 Vib (Bot) 7 0.712386D+00 -0.147285 -0.339135 Vib (Bot) 8 0.712386D+00 -0.147285 -0.339135 Vib (Bot) 9 0.712386D+00 -0.147285 -0.339135 Vib (Bot) 10 0.239644D+00 -0.620434 -1.428601 Vib (V=0) 0.612721D+02 1.787263 4.115325 Vib (V=0) 1 0.185090D+01 0.267384 0.615674 Vib (V=0) 2 0.163731D+01 0.214131 0.493056 Vib (V=0) 3 0.163731D+01 0.214131 0.493056 Vib (V=0) 4 0.163731D+01 0.214131 0.493056 Vib (V=0) 5 0.151670D+01 0.180900 0.416538 Vib (V=0) 6 0.151670D+01 0.180900 0.416538 Vib (V=0) 7 0.137034D+01 0.136829 0.315060 Vib (V=0) 8 0.137034D+01 0.136829 0.315060 Vib (V=0) 9 0.137034D+01 0.136829 0.315060 Vib (V=0) 10 0.105446D+01 0.023031 0.053032 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120210D+05 4.079941 9.394412 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000045015 2 1 -0.000021962 0.000012680 -0.000027667 3 1 0.000000000 -0.000025360 -0.000027667 4 1 0.000021962 0.000012680 -0.000027667 5 6 0.000000000 0.000042441 0.000015005 6 1 0.000021962 0.000030311 -0.000002733 7 1 0.000000000 0.000017631 0.000033132 8 1 -0.000021962 0.000030311 -0.000002733 9 6 0.000036755 -0.000021220 0.000015005 10 1 0.000015269 -0.000034176 -0.000002733 11 1 0.000015269 -0.000008816 0.000033132 12 1 0.000037231 0.000003865 -0.000002733 13 6 -0.000036755 -0.000021220 0.000015005 14 1 -0.000037231 0.000003865 -0.000002733 15 1 -0.000015269 -0.000008816 0.000033132 16 1 -0.000015269 -0.000034176 -0.000002733 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045015 RMS 0.000022144 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 --- 0.00099 0.00153 0.00153 0.00153 0.00424 Eigenvalues --- 0.00424 0.00725 0.00725 0.00725 0.03885 Eigenvalues --- 0.03885 0.03885 0.03919 0.05246 0.05246 Eigenvalues --- 0.05246 0.06197 0.06197 0.09892 0.09892 Eigenvalues --- 0.09892 0.10178 0.10178 0.10178 0.11146 Eigenvalues --- 0.11146 0.16001 0.16001 0.16001 0.20338 Eigenvalues --- 0.35771 0.35771 0.35771 0.56671 0.64981 Eigenvalues --- 0.64981 0.64981 0.72700 0.72700 0.72700 Eigenvalues --- 0.83510 0.83510 0.83510 0.86487 0.86487 Angle between quadratic step and forces= 35.88 degrees. ClnCor: largest displacement from symmetrization is 5.88D-11 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.30D-15 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 3.43300 -0.00005 0.00000 -0.00056 -0.00056 3.43244 X2 1.68210 -0.00002 0.00000 -0.00003 -0.00003 1.68206 Y2 -0.97116 0.00001 0.00000 0.00002 0.00002 -0.97114 Z2 4.13741 -0.00003 0.00000 -0.00073 -0.00073 4.13668 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.94232 -0.00003 0.00000 -0.00004 -0.00004 1.94228 Z3 4.13741 -0.00003 0.00000 -0.00073 -0.00073 4.13668 X4 -1.68210 0.00002 0.00000 0.00003 0.00003 -1.68206 Y4 -0.97116 0.00001 0.00000 0.00002 0.00002 -0.97114 Z4 4.13741 -0.00003 0.00000 -0.00073 -0.00073 4.13668 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -3.23667 0.00004 0.00000 0.00053 0.00053 -3.23614 Z5 -1.14433 0.00002 0.00000 0.00019 0.00019 -1.14415 X6 -1.68210 0.00002 0.00000 0.00003 0.00003 -1.68206 Y6 -4.22451 0.00003 0.00000 0.00070 0.00070 -4.22382 Z6 -0.46352 0.00000 0.00000 0.00023 0.00023 -0.46329 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -3.25335 0.00002 0.00000 0.00068 0.00068 -3.25268 Z7 -3.21037 0.00003 0.00000 0.00028 0.00028 -3.21009 X8 1.68210 -0.00002 0.00000 -0.00003 -0.00003 1.68206 Y8 -4.22451 0.00003 0.00000 0.00070 0.00070 -4.22382 Z8 -0.46352 0.00000 0.00000 0.00023 0.00023 -0.46329 X9 -2.80303 0.00004 0.00000 0.00046 0.00046 -2.80258 Y9 1.61833 -0.00002 0.00000 -0.00026 -0.00026 1.61807 Z9 -1.14433 0.00002 0.00000 0.00019 0.00019 -1.14415 X10 -2.81749 0.00002 0.00000 0.00059 0.00059 -2.81690 Y10 3.56899 -0.00003 0.00000 -0.00038 -0.00038 3.56862 Z10 -0.46352 0.00000 0.00000 0.00023 0.00023 -0.46329 X11 -2.81749 0.00002 0.00000 0.00059 0.00059 -2.81690 Y11 1.62668 -0.00001 0.00000 -0.00034 -0.00034 1.62634 Z11 -3.21037 0.00003 0.00000 0.00028 0.00028 -3.21009 X12 -4.49958 0.00004 0.00000 0.00062 0.00062 -4.49896 Y12 0.65552 0.00000 0.00000 -0.00032 -0.00032 0.65520 Z12 -0.46352 0.00000 0.00000 0.00023 0.00023 -0.46329 X13 2.80303 -0.00004 0.00000 -0.00046 -0.00046 2.80258 Y13 1.61833 -0.00002 0.00000 -0.00026 -0.00026 1.61807 Z13 -1.14433 0.00002 0.00000 0.00019 0.00019 -1.14415 X14 4.49958 -0.00004 0.00000 -0.00062 -0.00062 4.49896 Y14 0.65552 0.00000 0.00000 -0.00032 -0.00032 0.65520 Z14 -0.46352 0.00000 0.00000 0.00023 0.00023 -0.46329 X15 2.81749 -0.00002 0.00000 -0.00059 -0.00059 2.81690 Y15 1.62668 -0.00001 0.00000 -0.00034 -0.00034 1.62634 Z15 -3.21037 0.00003 0.00000 0.00028 0.00028 -3.21009 X16 2.81749 -0.00002 0.00000 -0.00059 -0.00059 2.81690 Y16 3.56899 -0.00003 0.00000 -0.00038 -0.00038 3.56862 Z16 -0.46352 0.00000 0.00000 0.00023 0.00023 -0.46329 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000731 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-1.776084D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-046|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| LY617|16-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity integral=grid=ultrafine||[P(CH3)4]+ frequency and MOs||1,1|C,- 0.000000003,-0.0000000075,1.81666642|H,0.8901272843,-0.5139152399,2.18 942494|H,-0.0000000019,1.0278304507,2.1894249439|H,-0.8901272931,-0.51 39152371,2.1894249371|C,-0.0000000018,-1.7127695248,-0.6055554785|H,-0 .8901272919,-2.2355147045,-0.2452843967|H,0.,-1.7215994712,-1.69885616 9|H,0.8901272855,-2.2355147074,-0.2452843938|C,-1.4833019178,0.8563847 662,-0.605555472|H,-1.4909488778,1.8886301995,-0.2452843833|H,-1.49094 88771,0.8607997451,-1.6988561625|H,-2.381076169,0.3468845117,-0.245284 3902|C,1.4833019225,0.8563847614,-0.6055554671|H,2.3810761709,0.346884 5041,-0.2452843824|H,1.4909488854,0.8607997403,-1.6988561576|H,1.49094 88847,1.8886301947,-0.2452843785|P,0.,-0.0000000012,0.0000000006||Vers 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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 16:26:18 2019.