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 17-May-2019 ****************************************** %chk=H:\YEAR 2\2ndyrlab\PIONIC_freqMO_final.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------ Pionic freq and MO final ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04872 1.04872 1.04872 H 1.68306 1.68306 0.42382 H 0.42382 1.68306 1.68306 H 1.68306 0.42382 1.68306 C -1.04872 -1.04872 1.04872 H -1.68306 -0.42382 1.68306 H -1.68306 -1.68306 0.42382 H -0.42382 -1.68306 1.68306 C -1.04872 1.04872 -1.04872 H -0.42382 1.68306 -1.68306 H -1.68306 0.42382 -1.68306 H -1.68306 1.68306 -0.42382 C 1.04872 -1.04872 -1.04872 H 1.68306 -1.68306 -0.42382 H 0.42382 -1.68306 -1.68306 H 1.68306 -0.42382 -1.68306 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048723 1.048723 1.048723 2 1 0 1.683061 1.683061 0.423824 3 1 0 0.423824 1.683061 1.683061 4 1 0 1.683061 0.423824 1.683061 5 6 0 -1.048723 -1.048723 1.048723 6 1 0 -1.683061 -0.423824 1.683061 7 1 0 -1.683061 -1.683061 0.423824 8 1 0 -0.423824 -1.683061 1.683061 9 6 0 -1.048723 1.048723 -1.048723 10 1 0 -0.423824 1.683061 -1.683061 11 1 0 -1.683061 0.423824 -1.683061 12 1 0 -1.683061 1.683061 -0.423824 13 6 0 1.048723 -1.048723 -1.048723 14 1 0 1.683061 -1.683061 -0.423824 15 1 0 0.423824 -1.683061 -1.683061 16 1 0 1.683061 -0.423824 -1.683061 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093283 0.000000 3 H 1.093283 1.780830 0.000000 4 H 1.093283 1.780830 1.780830 0.000000 5 C 2.966237 3.913539 3.167558 3.167558 0.000000 6 H 3.167558 4.165984 2.979585 3.471208 1.093283 7 H 3.913539 4.760415 4.165984 4.165984 1.093283 8 H 3.167558 4.165984 3.471208 2.979585 1.093283 9 C 2.966237 3.167558 3.167558 3.913539 2.966237 10 H 3.167558 2.979585 3.471208 4.165984 3.913539 11 H 3.913539 4.165984 4.165984 4.760415 3.167558 12 H 3.167558 3.471208 2.979585 4.165984 3.167558 13 C 2.966237 3.167558 3.913539 3.167558 2.966237 14 H 3.167558 3.471208 4.165984 2.979585 3.167558 15 H 3.913539 4.165984 4.760415 4.165984 3.167558 16 H 3.167558 2.979585 4.165984 3.471208 3.913539 17 P 1.816442 2.417647 2.417647 2.417647 1.816442 6 7 8 9 10 6 H 0.000000 7 H 1.780830 0.000000 8 H 1.780830 1.780830 0.000000 9 C 3.167558 3.167558 3.913539 0.000000 10 H 4.165984 4.165984 4.760415 1.093283 0.000000 11 H 3.471208 2.979585 4.165984 1.093283 1.780830 12 H 2.979585 3.471208 4.165984 1.093283 1.780830 13 C 3.913539 3.167558 3.167558 2.966237 3.167558 14 H 4.165984 3.471208 2.979585 3.913539 4.165984 15 H 4.165984 2.979585 3.471208 3.167558 3.471208 16 H 4.760415 4.165984 4.165984 3.167558 2.979585 17 P 2.417647 2.417647 2.417647 1.816442 2.417647 11 12 13 14 15 11 H 0.000000 12 H 1.780830 0.000000 13 C 3.167558 3.913539 0.000000 14 H 4.165984 4.760415 1.093283 0.000000 15 H 2.979585 4.165984 1.093283 1.780830 0.000000 16 H 3.471208 4.165984 1.093283 1.780830 1.780830 17 P 2.417647 2.417647 1.816442 2.417647 2.417647 16 17 16 H 0.000000 17 P 2.417647 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 1.048723 1.048723 1.048723 2 1 0 1.683061 1.683061 0.423824 3 1 0 0.423824 1.683061 1.683061 4 1 0 1.683061 0.423824 1.683061 5 6 0 -1.048723 -1.048723 1.048723 6 1 0 -1.683061 -0.423824 1.683061 7 1 0 -1.683061 -1.683061 0.423824 8 1 0 -0.423824 -1.683061 1.683061 9 6 0 -1.048723 1.048723 -1.048723 10 1 0 -0.423824 1.683061 -1.683061 11 1 0 -1.683061 0.423824 -1.683061 12 1 0 -1.683061 1.683061 -0.423824 13 6 0 1.048723 -1.048723 -1.048723 14 1 0 1.683061 -1.683061 -0.423824 15 1 0 0.423824 -1.683061 -1.683061 16 1 0 1.683061 -0.423824 -1.683061 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3094309 3.3094309 3.3094309 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 262.6948040199 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827173599 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 0.10550233D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59211271. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.19D+00 5.40D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.63D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.77D-04 4.23D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.98D-06 4.91D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.04D-08 2.71D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.45D-11 1.95D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.54D-13 9.86D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.52 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 -- -77.34269 -10.37616 -10.37616 -10.37616 -10.37616 Alpha occ. eigenvalues -- -6.80813 -4.96967 -4.96967 -4.96967 -0.99281 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73285 -0.63383 Alpha occ. eigenvalues -- -0.63383 -0.63383 -0.60239 -0.60239 -0.57888 Alpha occ. eigenvalues -- -0.57888 -0.57888 -0.53919 -0.53919 -0.53919 Alpha virt. eigenvalues -- -0.11000 -0.11000 -0.11000 -0.10169 -0.05100 Alpha virt. eigenvalues -- -0.04118 -0.04118 -0.03839 -0.03839 -0.03839 Alpha virt. eigenvalues -- 0.00628 0.00628 0.00628 0.02559 0.02559 Alpha virt. eigenvalues -- 0.02559 0.19737 0.19737 0.19737 0.24753 Alpha virt. eigenvalues -- 0.24753 0.29692 0.43556 0.43556 0.43556 Alpha virt. eigenvalues -- 0.46705 0.46705 0.46705 0.47371 0.56963 Alpha virt. eigenvalues -- 0.56963 0.57685 0.57685 0.57685 0.68541 Alpha virt. eigenvalues -- 0.68541 0.68541 0.69741 0.69741 0.69741 Alpha virt. eigenvalues -- 0.71088 0.71610 0.71610 0.71610 0.74117 Alpha virt. eigenvalues -- 0.74117 0.81630 0.81630 0.81630 1.09593 Alpha virt. eigenvalues -- 1.09593 1.09593 1.22835 1.22835 1.22835 Alpha virt. eigenvalues -- 1.23811 1.30750 1.30750 1.50610 1.50610 Alpha virt. eigenvalues -- 1.50610 1.75129 1.85202 1.85202 1.85202 Alpha virt. eigenvalues -- 1.85300 1.87368 1.87368 1.87947 1.87947 Alpha virt. eigenvalues -- 1.87947 1.93235 1.93235 1.93235 1.96565 Alpha virt. eigenvalues -- 1.96565 1.96565 2.14734 2.14734 2.14734 Alpha virt. eigenvalues -- 2.19185 2.19185 2.19185 2.19489 2.19489 Alpha virt. eigenvalues -- 2.41850 2.47394 2.47394 2.47394 2.61144 Alpha virt. eigenvalues -- 2.61144 2.65374 2.65374 2.65374 2.67384 Alpha virt. eigenvalues -- 2.67384 2.67384 2.95844 3.00684 3.00684 Alpha virt. eigenvalues -- 3.00684 3.22440 3.22440 3.22440 3.24317 Alpha virt. eigenvalues -- 3.24317 3.25124 3.25124 3.25124 3.34999 Alpha virt. eigenvalues -- 4.26258 4.27356 4.27356 4.27356 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34269 -10.37616 -10.37616 -10.37616 -10.37616 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 5 2PZ -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 6 3S 0.00069 -0.00777 -0.00777 -0.00777 -0.00964 7 3PX 0.00004 0.00047 0.00027 0.00027 0.00135 8 3PY 0.00004 0.00027 0.00027 0.00047 0.00135 9 3PZ 0.00004 0.00027 0.00047 0.00027 0.00135 10 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 13 4XY -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 14 4XZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 15 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 17 2S -0.00033 0.00082 0.00157 0.00082 0.00047 18 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 19 3PY 0.00003 0.00009 0.00001 0.00006 0.00008 20 3PZ -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 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 -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 24 3PY 0.00003 0.00001 0.00009 0.00006 0.00008 25 3PZ 0.00003 0.00001 0.00006 0.00009 0.00008 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 0.00003 0.00006 0.00009 0.00001 0.00008 29 3PY -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 30 3PZ 0.00003 0.00009 0.00006 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 -0.00016 0.00011 -0.00011 0.00011 34 2PY 0.00005 -0.00011 0.00011 -0.00016 0.00011 35 2PZ -0.00005 0.00011 -0.00016 0.00011 -0.00011 36 3S 0.00069 0.00777 -0.00777 0.00777 -0.00964 37 3PX -0.00004 0.00047 -0.00027 0.00027 -0.00135 38 3PY -0.00004 0.00027 -0.00027 0.00047 -0.00135 39 3PZ 0.00004 -0.00027 0.00047 -0.00027 0.00135 40 4XX -0.00004 0.00447 -0.00453 0.00453 -0.00452 41 4YY -0.00004 0.00453 -0.00453 0.00447 -0.00452 42 4ZZ -0.00004 0.00453 -0.00447 0.00453 -0.00452 43 4XY -0.00008 0.00005 -0.00008 0.00005 -0.00012 44 4XZ 0.00008 -0.00005 0.00005 -0.00008 0.00012 45 4YZ 0.00008 -0.00008 0.00005 -0.00005 0.00012 46 6 H 1S -0.00007 0.00005 -0.00005 0.00009 0.00000 47 2S -0.00033 -0.00082 0.00082 -0.00157 0.00047 48 3PX -0.00003 0.00006 -0.00009 0.00001 -0.00008 49 3PY 0.00001 -0.00007 0.00007 -0.00010 0.00009 50 3PZ 0.00003 -0.00009 0.00006 -0.00001 0.00008 51 7 H 1S -0.00007 0.00005 -0.00009 0.00005 0.00000 52 2S -0.00033 -0.00082 0.00157 -0.00082 0.00047 53 3PX -0.00003 0.00006 -0.00001 0.00009 -0.00008 54 3PY -0.00003 0.00009 -0.00001 0.00006 -0.00008 55 3PZ -0.00001 0.00007 -0.00010 0.00007 -0.00009 56 8 H 1S -0.00007 0.00009 -0.00005 0.00005 0.00000 57 2S -0.00033 -0.00157 0.00082 -0.00082 0.00047 58 3PX 0.00001 -0.00010 0.00007 -0.00007 0.00009 59 3PY -0.00003 0.00001 -0.00009 0.00006 -0.00008 60 3PZ 0.00003 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4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51540 47 2S 0.27858 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51540 52 2S 0.27858 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51540 57 2S 0.27858 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68073 63 2PX 0.71153 64 2PY 0.71153 65 2PZ 0.71153 66 3S 0.69076 67 3PX 0.34129 68 3PY 0.34129 69 3PZ 0.34129 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 0.51540 77 2S 0.27858 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51540 82 2S 0.27858 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51540 87 2S 0.27858 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68073 93 2PX 0.71153 94 2PY 0.71153 95 2PZ 0.71153 96 3S 0.69076 97 3PX 0.34129 98 3PY 0.34129 99 3PZ 0.34129 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 0.51540 107 2S 0.27858 108 3PX 0.00442 109 3PY 0.00442 110 3PZ 0.00399 111 15 H 1S 0.51540 112 2S 0.27858 113 3PX 0.00399 114 3PY 0.00442 115 3PZ 0.00442 116 16 H 1S 0.51540 117 2S 0.27858 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 1.21030 127 3PX 0.79631 128 3PY 0.79631 129 3PZ 0.79631 130 4S 0.15036 131 4PX 0.13244 132 4PY 0.13244 133 4PZ 0.13244 134 5XX 0.00067 135 5YY 0.00067 136 5ZZ 0.00067 137 5XY 0.05763 138 5XZ 0.05763 139 5YZ 0.05763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135300 0.377541 0.377541 0.377541 -0.032266 -0.001799 2 H 0.377541 0.484067 -0.016323 -0.016323 0.001671 0.000006 3 H 0.377541 -0.016323 0.484067 -0.016323 -0.001799 0.000789 4 H 0.377541 -0.016323 -0.016323 0.484067 -0.001799 -0.000138 5 C -0.032266 0.001671 -0.001799 -0.001799 5.135300 0.377541 6 H -0.001799 0.000006 0.000789 -0.000138 0.377541 0.484067 7 H 0.001671 -0.000029 0.000006 0.000006 0.377541 -0.016323 8 H -0.001799 0.000006 -0.000138 0.000789 0.377541 -0.016323 9 C -0.032266 -0.001799 -0.001799 0.001671 -0.032266 -0.001799 10 H -0.001799 0.000789 -0.000138 0.000006 0.001671 0.000006 11 H 0.001671 0.000006 0.000006 -0.000029 -0.001799 -0.000138 12 H -0.001799 -0.000138 0.000789 0.000006 -0.001799 0.000789 13 C -0.032266 -0.001799 0.001671 -0.001799 -0.032266 0.001671 14 H -0.001799 -0.000138 0.000006 0.000789 -0.001799 0.000006 15 H 0.001671 0.000006 -0.000029 0.000006 -0.001799 0.000006 16 H -0.001799 0.000789 0.000006 -0.000138 0.001671 -0.000029 17 P 0.345087 -0.021524 -0.021524 -0.021524 0.345087 -0.021524 7 8 9 10 11 12 1 C 0.001671 -0.001799 -0.032266 -0.001799 0.001671 -0.001799 2 H -0.000029 0.000006 -0.001799 0.000789 0.000006 -0.000138 3 H 0.000006 -0.000138 -0.001799 -0.000138 0.000006 0.000789 4 H 0.000006 0.000789 0.001671 0.000006 -0.000029 0.000006 5 C 0.377541 0.377541 -0.032266 0.001671 -0.001799 -0.001799 6 H -0.016323 -0.016323 -0.001799 0.000006 -0.000138 0.000789 7 H 0.484067 -0.016323 -0.001799 0.000006 0.000789 -0.000138 8 H -0.016323 0.484067 0.001671 -0.000029 0.000006 0.000006 9 C -0.001799 0.001671 5.135300 0.377541 0.377541 0.377541 10 H 0.000006 -0.000029 0.377541 0.484067 -0.016323 -0.016323 11 H 0.000789 0.000006 0.377541 -0.016323 0.484067 -0.016323 12 H -0.000138 0.000006 0.377541 -0.016323 -0.016323 0.484067 13 C -0.001799 -0.001799 -0.032266 -0.001799 -0.001799 0.001671 14 H -0.000138 0.000789 0.001671 0.000006 0.000006 -0.000029 15 H 0.000789 -0.000138 -0.001799 -0.000138 0.000789 0.000006 16 H 0.000006 0.000006 -0.001799 0.000789 -0.000138 0.000006 17 P -0.021524 -0.021524 0.345087 -0.021524 -0.021524 -0.021524 13 14 15 16 17 1 C -0.032266 -0.001799 0.001671 -0.001799 0.345087 2 H -0.001799 -0.000138 0.000006 0.000789 -0.021524 3 H 0.001671 0.000006 -0.000029 0.000006 -0.021524 4 H -0.001799 0.000789 0.000006 -0.000138 -0.021524 5 C -0.032266 -0.001799 -0.001799 0.001671 0.345087 6 H 0.001671 0.000006 0.000006 -0.000029 -0.021524 7 H -0.001799 -0.000138 0.000789 0.000006 -0.021524 8 H -0.001799 0.000789 -0.000138 0.000006 -0.021524 9 C -0.032266 0.001671 -0.001799 -0.001799 0.345087 10 H -0.001799 0.000006 -0.000138 0.000789 -0.021524 11 H -0.001799 0.000006 0.000789 -0.000138 -0.021524 12 H 0.001671 -0.000029 0.000006 0.000006 -0.021524 13 C 5.135300 0.377541 0.377541 0.377541 0.345087 14 H 0.377541 0.484067 -0.016323 -0.016323 -0.021524 15 H 0.377541 -0.016323 0.484067 -0.016323 -0.021524 16 H 0.377541 -0.016323 -0.016323 0.484067 -0.021524 17 P 0.345087 -0.021524 -0.021524 -0.021524 13.154517 Mulliken charges: 1 1 C -0.510436 2 H 0.193193 3 H 0.193193 4 H 0.193193 5 C -0.510436 6 H 0.193193 7 H 0.193193 8 H 0.193193 9 C -0.510436 10 H 0.193193 11 H 0.193193 12 H 0.193193 13 C -0.510436 14 H 0.193193 15 H 0.193193 16 H 0.193193 17 P 0.723425 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069144 5 C 0.069144 9 C 0.069144 13 C 0.069144 17 P 0.723425 APT charges: 1 1 C -0.269460 2 H 0.068683 3 H 0.068683 4 H 0.068683 5 C -0.269460 6 H 0.068683 7 H 0.068683 8 H 0.068683 9 C -0.269460 10 H 0.068683 11 H 0.068683 12 H 0.068683 13 C -0.269460 14 H 0.068683 15 H 0.068683 16 H 0.068683 17 P 1.253649 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063412 5 C -0.063412 9 C -0.063412 13 C -0.063412 17 P 1.253649 Electronic spatial extent (au): = 603.0072 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= -31.2720 YY= -31.2720 ZZ= -31.2720 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= 1.9497 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8639 YYYY= -246.8639 ZZZZ= -246.8639 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4284 XXZZ= -74.4284 YYZZ= -74.4284 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626948040199D+02 E-N=-1.693607514851D+03 KE= 4.978549655853D+02 Symmetry A KE= 2.853342595556D+02 Symmetry B1 KE= 7.084023534325D+01 Symmetry B2 KE= 7.084023534325D+01 Symmetry B3 KE= 7.084023534325D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342692 106.043703 2 (T2)--O -10.376164 15.881645 3 (T2)--O -10.376164 15.881645 4 (T2)--O -10.376164 15.881645 5 (A1)--O -10.376159 15.882451 6 (A1)--O -6.808133 15.682418 7 (T2)--O -4.969674 14.704836 8 (T2)--O -4.969674 14.704836 9 (T2)--O -4.969674 14.704836 10 (A1)--O -0.992809 1.499100 11 (T2)--O -0.890885 1.374230 12 (T2)--O -0.890885 1.374230 13 (T2)--O -0.890885 1.374230 14 (A1)--O -0.732851 1.628160 15 (T2)--O -0.633832 1.029238 16 (T2)--O -0.633832 1.029238 17 (T2)--O -0.633832 1.029238 18 (E)--O -0.602389 0.965649 19 (E)--O -0.602389 0.965649 20 (T1)--O -0.578879 1.048182 21 (T1)--O -0.578879 1.048182 22 (T1)--O -0.578879 1.048182 23 (T2)--O -0.539188 1.381986 24 (T2)--O -0.539188 1.381986 25 (T2)--O -0.539188 1.381986 26 (T2)--V -0.110002 1.504367 27 (T2)--V -0.110002 1.504367 28 (T2)--V -0.110002 1.504367 29 (A1)--V -0.101694 0.892661 30 (A1)--V -0.051002 2.725843 31 (E)--V -0.041181 0.829395 32 (E)--V -0.041181 0.829395 33 (T2)--V -0.038391 0.862606 34 (T2)--V -0.038391 0.862606 35 (T2)--V -0.038391 0.862606 36 (T2)--V 0.006283 1.144129 37 (T2)--V 0.006283 1.144129 38 (T2)--V 0.006283 1.144129 39 (T1)--V 0.025588 1.012114 40 (T1)--V 0.025588 1.012114 41 (T1)--V 0.025588 1.012114 42 (T2)--V 0.197369 1.951204 43 (T2)--V 0.197369 1.951204 44 (T2)--V 0.197369 1.951204 45 (E)--V 0.247527 1.735061 46 (E)--V 0.247527 1.735061 47 (A1)--V 0.296920 1.651354 48 (T2)--V 0.435564 1.925590 49 (T2)--V 0.435564 1.925590 50 (T2)--V 0.435564 1.925590 51 (T2)--V 0.467052 1.878234 52 (T2)--V 0.467052 1.878234 53 (T2)--V 0.467052 1.878234 54 (A1)--V 0.473706 1.859927 55 (E)--V 0.569626 1.890876 56 (E)--V 0.569626 1.890876 57 (T1)--V 0.576854 1.779880 58 (T1)--V 0.576854 1.779880 59 (T1)--V 0.576854 1.779880 60 (T2)--V 0.685405 2.265650 61 (T2)--V 0.685405 2.265650 62 (T2)--V 0.685405 2.265650 63 (T1)--V 0.697405 2.477157 64 (T1)--V 0.697405 2.477157 65 (T1)--V 0.697405 2.477157 66 (A1)--V 0.710883 2.551626 67 (T2)--V 0.716100 2.657227 68 (T2)--V 0.716100 2.657227 69 (T2)--V 0.716100 2.657227 70 (E)--V 0.741172 2.422320 71 (E)--V 0.741172 2.422320 72 (T2)--V 0.816301 2.752578 73 (T2)--V 0.816301 2.752578 74 (T2)--V 0.816301 2.752578 75 (T2)--V 1.095931 2.255265 76 (T2)--V 1.095931 2.255265 77 (T2)--V 1.095931 2.255265 78 (T1)--V 1.228348 2.454731 79 (T1)--V 1.228348 2.454731 80 (T1)--V 1.228348 2.454731 81 (A1)--V 1.238114 2.314269 82 (E)--V 1.307501 2.554433 83 (E)--V 1.307501 2.554433 84 (T2)--V 1.506101 2.729840 85 (T2)--V 1.506101 2.729840 86 (T2)--V 1.506101 2.729840 87 (A1)--V 1.751289 3.728879 88 (T1)--V 1.852018 2.841348 89 (T1)--V 1.852018 2.841348 90 (T1)--V 1.852018 2.841348 91 (A2)--V 1.853002 2.835378 92 (E)--V 1.873678 3.112771 93 (E)--V 1.873678 3.112771 94 (T2)--V 1.879471 3.196027 95 (T2)--V 1.879471 3.196027 96 (T2)--V 1.879471 3.196027 97 (T1)--V 1.932352 3.276309 98 (T1)--V 1.932352 3.276309 99 (T1)--V 1.932352 3.276309 100 (T2)--V 1.965654 3.592517 101 (T2)--V 1.965654 3.592517 102 (T2)--V 1.965654 3.592517 103 (T1)--V 2.147345 3.209764 104 (T1)--V 2.147345 3.209764 105 (T1)--V 2.147345 3.209764 106 (T2)--V 2.191853 3.328978 107 (T2)--V 2.191853 3.328978 108 (T2)--V 2.191853 3.328978 109 (E)--V 2.194892 3.380201 110 (E)--V 2.194892 3.380201 111 (A1)--V 2.418495 3.506063 112 (T2)--V 2.473939 3.538948 113 (T2)--V 2.473939 3.538948 114 (T2)--V 2.473939 3.538948 115 (E)--V 2.611444 3.784083 116 (E)--V 2.611444 3.784083 117 (T1)--V 2.653743 3.780585 118 (T1)--V 2.653743 3.780585 119 (T1)--V 2.653743 3.780585 120 (T2)--V 2.673836 3.825345 121 (T2)--V 2.673836 3.825345 122 (T2)--V 2.673836 3.825345 123 (A1)--V 2.958438 5.191474 124 (T2)--V 3.006837 4.926009 125 (T2)--V 3.006837 4.926009 126 (T2)--V 3.006837 4.926009 127 (T2)--V 3.224400 5.073429 128 (T2)--V 3.224400 5.073429 129 (T2)--V 3.224400 5.073429 130 (E)--V 3.243166 5.076138 131 (E)--V 3.243166 5.076138 132 (T1)--V 3.251244 5.055365 133 (T1)--V 3.251244 5.055365 134 (T1)--V 3.251244 5.055365 135 (A1)--V 3.349987 10.516121 136 (A1)--V 4.262578 9.986316 137 (T2)--V 4.273558 10.005008 138 (T2)--V 4.273558 10.005008 139 (T2)--V 4.273558 10.005008 Total kinetic energy from orbitals= 4.978549655854D+02 Exact polarizability: 60.520 0.000 60.520 0.000 0.000 60.520 Approx polarizability: 83.306 0.000 83.306 0.000 0.000 83.306 ******************************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: Pionic freq and MO final 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 -10.25530 2 C 1 S Val( 2S) 1.20596 -0.52905 3 C 1 S Ryd( 3S) 0.00142 1.00812 4 C 1 S Ryd( 4S) 0.00001 4.10832 5 C 1 px Val( 2p) 1.28191 -0.31707 6 C 1 px Ryd( 3p) 0.00146 0.48983 7 C 1 py Val( 2p) 1.28191 -0.31707 8 C 1 py Ryd( 3p) 0.00146 0.48983 9 C 1 pz Val( 2p) 1.28191 -0.31707 10 C 1 pz Ryd( 3p) 0.00146 0.48983 11 C 1 dxy Ryd( 3d) 0.00094 2.23938 12 C 1 dxz Ryd( 3d) 0.00094 2.23938 13 C 1 dyz Ryd( 3d) 0.00094 2.23938 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75464 15 C 1 dz2 Ryd( 3d) 0.00010 1.75464 16 H 2 S Val( 1S) 0.70120 -0.07632 17 H 2 S Ryd( 2S) 0.00056 0.49634 18 H 2 px Ryd( 2p) 0.00017 2.37106 19 H 2 py Ryd( 2p) 0.00017 2.37106 20 H 2 pz Ryd( 2p) 0.00014 2.35356 21 H 3 S Val( 1S) 0.70120 -0.07632 22 H 3 S Ryd( 2S) 0.00056 0.49634 23 H 3 px Ryd( 2p) 0.00014 2.35356 24 H 3 py Ryd( 2p) 0.00017 2.37106 25 H 3 pz Ryd( 2p) 0.00017 2.37106 26 H 4 S Val( 1S) 0.70120 -0.07632 27 H 4 S Ryd( 2S) 0.00056 0.49634 28 H 4 px Ryd( 2p) 0.00017 2.37106 29 H 4 py Ryd( 2p) 0.00014 2.35356 30 H 4 pz Ryd( 2p) 0.00017 2.37106 31 C 5 S Cor( 1S) 1.99942 -10.25530 32 C 5 S Val( 2S) 1.20596 -0.52905 33 C 5 S Ryd( 3S) 0.00142 1.00812 34 C 5 S Ryd( 4S) 0.00001 4.10832 35 C 5 px Val( 2p) 1.28191 -0.31707 36 C 5 px Ryd( 3p) 0.00146 0.48983 37 C 5 py Val( 2p) 1.28191 -0.31707 38 C 5 py Ryd( 3p) 0.00146 0.48983 39 C 5 pz Val( 2p) 1.28191 -0.31707 40 C 5 pz Ryd( 3p) 0.00146 0.48983 41 C 5 dxy Ryd( 3d) 0.00094 2.23938 42 C 5 dxz Ryd( 3d) 0.00094 2.23938 43 C 5 dyz Ryd( 3d) 0.00094 2.23938 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75464 45 C 5 dz2 Ryd( 3d) 0.00010 1.75464 46 H 6 S Val( 1S) 0.70120 -0.07632 47 H 6 S Ryd( 2S) 0.00056 0.49634 48 H 6 px Ryd( 2p) 0.00017 2.37106 49 H 6 py Ryd( 2p) 0.00014 2.35356 50 H 6 pz Ryd( 2p) 0.00017 2.37106 51 H 7 S Val( 1S) 0.70120 -0.07632 52 H 7 S Ryd( 2S) 0.00056 0.49634 53 H 7 px Ryd( 2p) 0.00017 2.37106 54 H 7 py Ryd( 2p) 0.00017 2.37106 55 H 7 pz Ryd( 2p) 0.00014 2.35356 56 H 8 S Val( 1S) 0.70120 -0.07632 57 H 8 S Ryd( 2S) 0.00056 0.49634 58 H 8 px Ryd( 2p) 0.00014 2.35356 59 H 8 py Ryd( 2p) 0.00017 2.37106 60 H 8 pz Ryd( 2p) 0.00017 2.37106 61 C 9 S Cor( 1S) 1.99942 -10.25530 62 C 9 S Val( 2S) 1.20596 -0.52905 63 C 9 S Ryd( 3S) 0.00142 1.00812 64 C 9 S Ryd( 4S) 0.00001 4.10832 65 C 9 px Val( 2p) 1.28191 -0.31707 66 C 9 px Ryd( 3p) 0.00146 0.48983 67 C 9 py Val( 2p) 1.28191 -0.31707 68 C 9 py Ryd( 3p) 0.00146 0.48983 69 C 9 pz Val( 2p) 1.28191 -0.31707 70 C 9 pz Ryd( 3p) 0.00146 0.48983 71 C 9 dxy Ryd( 3d) 0.00094 2.23938 72 C 9 dxz Ryd( 3d) 0.00094 2.23938 73 C 9 dyz Ryd( 3d) 0.00094 2.23938 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75464 75 C 9 dz2 Ryd( 3d) 0.00010 1.75464 76 H 10 S Val( 1S) 0.70120 -0.07632 77 H 10 S Ryd( 2S) 0.00056 0.49634 78 H 10 px Ryd( 2p) 0.00014 2.35356 79 H 10 py Ryd( 2p) 0.00017 2.37106 80 H 10 pz Ryd( 2p) 0.00017 2.37106 81 H 11 S Val( 1S) 0.70120 -0.07632 82 H 11 S Ryd( 2S) 0.00056 0.49634 83 H 11 px Ryd( 2p) 0.00017 2.37106 84 H 11 py Ryd( 2p) 0.00014 2.35356 85 H 11 pz Ryd( 2p) 0.00017 2.37106 86 H 12 S Val( 1S) 0.70120 -0.07632 87 H 12 S Ryd( 2S) 0.00056 0.49634 88 H 12 px Ryd( 2p) 0.00017 2.37106 89 H 12 py Ryd( 2p) 0.00017 2.37106 90 H 12 pz Ryd( 2p) 0.00014 2.35356 91 C 13 S Cor( 1S) 1.99942 -10.25530 92 C 13 S Val( 2S) 1.20596 -0.52905 93 C 13 S Ryd( 3S) 0.00142 1.00812 94 C 13 S Ryd( 4S) 0.00001 4.10832 95 C 13 px Val( 2p) 1.28191 -0.31707 96 C 13 px Ryd( 3p) 0.00146 0.48983 97 C 13 py Val( 2p) 1.28191 -0.31707 98 C 13 py Ryd( 3p) 0.00146 0.48983 99 C 13 pz Val( 2p) 1.28191 -0.31707 100 C 13 pz Ryd( 3p) 0.00146 0.48983 101 C 13 dxy Ryd( 3d) 0.00094 2.23938 102 C 13 dxz Ryd( 3d) 0.00094 2.23938 103 C 13 dyz Ryd( 3d) 0.00094 2.23938 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75464 105 C 13 dz2 Ryd( 3d) 0.00010 1.75464 106 H 14 S Val( 1S) 0.70120 -0.07632 107 H 14 S Ryd( 2S) 0.00056 0.49634 108 H 14 px Ryd( 2p) 0.00017 2.37106 109 H 14 py Ryd( 2p) 0.00017 2.37106 110 H 14 pz Ryd( 2p) 0.00014 2.35356 111 H 15 S Val( 1S) 0.70120 -0.07632 112 H 15 S Ryd( 2S) 0.00056 0.49634 113 H 15 px Ryd( 2p) 0.00014 2.35356 114 H 15 py Ryd( 2p) 0.00017 2.37106 115 H 15 pz Ryd( 2p) 0.00017 2.37106 116 H 16 S Val( 1S) 0.70120 -0.07632 117 H 16 S Ryd( 2S) 0.00056 0.49634 118 H 16 px Ryd( 2p) 0.00017 2.37106 119 H 16 py Ryd( 2p) 0.00014 2.35356 120 H 16 pz Ryd( 2p) 0.00017 2.37106 121 P 17 S Cor( 1S) 2.00000 -76.49155 122 P 17 S Cor( 2S) 1.99865 -7.46635 123 P 17 S Val( 3S) 1.03697 -0.56886 124 P 17 S Ryd( 4S) 0.00205 0.50144 125 P 17 S Ryd( 5S) 0.00000 3.25278 126 P 17 px Cor( 2p) 1.99983 -4.96005 127 P 17 px Val( 3p) 0.75051 -0.24750 128 P 17 px Ryd( 4p) 0.00055 0.22900 129 P 17 py Cor( 2p) 1.99983 -4.96005 130 P 17 py Val( 3p) 0.75051 -0.24750 131 P 17 py Ryd( 4p) 0.00055 0.22900 132 P 17 pz Cor( 2p) 1.99983 -4.96005 133 P 17 pz Val( 3p) 0.75051 -0.24750 134 P 17 pz Ryd( 4p) 0.00055 0.22900 135 P 17 dxy Ryd( 3d) 0.01133 0.87854 136 P 17 dxz Ryd( 3d) 0.01133 0.87854 137 P 17 dyz Ryd( 3d) 0.01133 0.87854 138 P 17 dx2y2 Ryd( 3d) 0.00449 0.65136 139 P 17 dz2 Ryd( 3d) 0.00449 0.65136 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.05993 1.99942 5.05167 0.00884 7.05993 H 2 0.29775 0.00000 0.70120 0.00105 0.70225 H 3 0.29775 0.00000 0.70120 0.00105 0.70225 H 4 0.29775 0.00000 0.70120 0.00105 0.70225 C 5 -1.05993 1.99942 5.05167 0.00884 7.05993 H 6 0.29775 0.00000 0.70120 0.00105 0.70225 H 7 0.29775 0.00000 0.70120 0.00105 0.70225 H 8 0.29775 0.00000 0.70120 0.00105 0.70225 C 9 -1.05993 1.99942 5.05167 0.00884 7.05993 H 10 0.29775 0.00000 0.70120 0.00105 0.70225 H 11 0.29775 0.00000 0.70120 0.00105 0.70225 H 12 0.29775 0.00000 0.70120 0.00105 0.70225 C 13 -1.05993 1.99942 5.05167 0.00884 7.05993 H 14 0.29775 0.00000 0.70120 0.00105 0.70225 H 15 0.29775 0.00000 0.70120 0.00105 0.70225 H 16 0.29775 0.00000 0.70120 0.00105 0.70225 P 17 1.66672 9.99814 3.28848 0.04666 13.33328 ======================================================================= * Total * 1.00000 17.99581 31.90962 0.09457 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90962 ( 99.7176% of 32) Natural Minimal Basis 49.90543 ( 99.8109% of 50) Natural Rydberg Basis 0.09457 ( 0.1891% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72307 0.27693 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 31.72727 ( 99.148% of 32) ================== ============================ Total Lewis 49.72307 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22659 ( 0.453% of 50) Rydberg non-Lewis 0.05034 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27693 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98384) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5005 0.0117 0.5005 0.0117 -0.4993 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 2. (1.98384) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.4993 0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 3. (1.98384) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5005 0.0117 -0.4993 0.0144 0.5005 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5018 0.0172 -0.0020 -0.4989 0.0092 -0.4989 0.0092 -0.4989 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. (1.98384) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5005 -0.0117 0.4993 -0.0144 0.5005 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98384) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5005 -0.0117 -0.5005 -0.0117 -0.4993 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98384) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.4993 -0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5018 0.0172 -0.0020 0.4989 -0.0092 0.4989 -0.0092 -0.4989 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. (1.98384) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.4993 -0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 10. (1.98384) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5005 -0.0117 -0.4993 0.0144 -0.5005 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 11. (1.98384) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5005 -0.0117 0.5005 0.0117 0.4993 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5018 0.0172 -0.0020 0.4989 -0.0092 -0.4989 0.0092 0.4989 -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. (1.98384) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5005 0.0117 -0.5005 -0.0117 0.4993 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (1.98384) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.4993 0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 15. (1.98384) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5005 0.0117 0.4993 -0.0144 -0.5005 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* 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( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5018 0.0172 -0.0020 -0.4989 0.0092 0.4989 -0.0092 0.4989 -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( 61.18%)p 0.59( 36.05%)d 0.05( 2.77%) 0.0000 -0.0233 0.7798 0.0565 0.0107 0.3465 0.0107 0.3465 0.0107 0.3465 0.0962 0.0962 0.0962 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 -0.0001 -0.0118 -0.0031 0.1784 -0.1754 0.1434 0.0022 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4011 -0.0028 -0.3806 0.0058 0.7817 0.2043 -0.0995 -0.1048 0.0022 -0.1434 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.67%)d 0.85( 19.92%) 0.0000 0.0307 0.4804 0.0478 0.0164 -0.4343 0.0164 -0.4343 0.0164 -0.4343 0.2577 0.2577 0.2577 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( 5.72%)p 1.18( 6.75%)d15.31( 87.53%) 32. (0.00001) RY*( 7) C 1 s( 5.16%)p 1.30( 6.71%)d17.09( 88.13%) 33. (0.00001) RY*( 8) C 1 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.86( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.0993 -0.0993 -0.1680 37. (0.00007) RY*( 2) H 2 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.1680 -0.0993 -0.0993 41. (0.00007) RY*( 2) H 3 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.0993 -0.1680 -0.0993 45. (0.00007) RY*( 2) H 4 s( 4.62%)p20.65( 95.38%) 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( 61.18%)p 0.59( 36.05%)d 0.05( 2.77%) 0.0000 -0.0233 0.7798 0.0565 -0.0107 -0.3465 -0.0107 -0.3465 0.0107 0.3465 0.0962 -0.0962 -0.0962 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 0.0001 0.0118 0.0031 0.1784 -0.1754 -0.1434 -0.0022 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4011 0.0028 0.3806 0.0058 0.7817 0.2043 0.0995 0.1048 0.0022 -0.1434 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.67%)d 0.85( 19.92%) 0.0000 0.0307 0.4804 0.0478 -0.0164 0.4343 -0.0164 0.4343 0.0164 -0.4343 0.2577 -0.2577 -0.2577 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( 5.72%)p 1.18( 6.75%)d15.31( 87.53%) 54. (0.00001) RY*( 7) C 5 s( 5.16%)p 1.30( 6.71%)d17.09( 88.13%) 55. (0.00001) RY*( 8) C 5 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.86( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.0993 0.1680 -0.0993 59. (0.00007) RY*( 2) H 6 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.0993 0.0993 -0.1680 63. (0.00007) RY*( 2) H 7 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.1680 0.0993 -0.0993 67. (0.00007) RY*( 2) H 8 s( 4.62%)p20.65( 95.38%) 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( 61.18%)p 0.59( 36.05%)d 0.05( 2.77%) 0.0000 -0.0233 0.7798 0.0565 -0.0107 -0.3465 0.0107 0.3465 -0.0107 -0.3465 -0.0962 0.0962 -0.0962 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 0.0001 0.0118 0.0031 0.1784 0.1754 0.1434 0.0022 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4011 0.0028 0.3806 0.0058 0.7817 0.2043 0.0995 -0.1048 -0.0022 0.1434 73. (0.00016) RY*( 4) C 9 s( 23.40%)p 2.42( 56.67%)d 0.85( 19.92%) 0.0000 0.0307 0.4804 0.0478 -0.0164 0.4343 0.0164 -0.4343 -0.0164 0.4343 -0.2577 0.2577 -0.2577 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( 5.72%)p 1.18( 6.75%)d15.31( 87.53%) 76. (0.00001) RY*( 7) C 9 s( 5.16%)p 1.30( 6.71%)d17.09( 88.13%) 77. (0.00001) RY*( 8) C 9 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.86( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.1680 -0.0993 0.0993 81. (0.00007) RY*( 2) H 10 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.0993 -0.1680 0.0993 85. (0.00007) RY*( 2) H 11 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.0993 -0.0993 0.1680 89. (0.00007) RY*( 2) H 12 s( 4.62%)p20.65( 95.38%) 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( 61.18%)p 0.59( 36.05%)d 0.05( 2.77%) 0.0000 -0.0233 0.7798 0.0565 0.0107 0.3465 -0.0107 -0.3465 -0.0107 -0.3465 -0.0962 -0.0962 0.0962 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 -0.0001 -0.0118 -0.0031 0.1784 0.1754 -0.1434 -0.0022 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4011 -0.0028 -0.3806 0.0058 0.7817 0.2043 -0.0995 0.1048 -0.0022 0.1434 95. (0.00016) RY*( 4) C 13 s( 23.40%)p 2.42( 56.67%)d 0.85( 19.92%) 0.0000 0.0307 0.4804 0.0478 0.0164 -0.4343 -0.0164 0.4343 -0.0164 0.4343 -0.2577 -0.2577 0.2577 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( 5.72%)p 1.18( 6.75%)d15.31( 87.53%) 98. (0.00001) RY*( 7) C 13 s( 5.16%)p 1.30( 6.71%)d17.09( 88.13%) 99. (0.00001) RY*( 8) C 13 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.90( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.86( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.0993 0.0993 0.1680 103. (0.00007) RY*( 2) H 14 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.1680 0.0993 0.0993 107. (0.00007) RY*( 2) H 15 s( 4.62%)p20.65( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.0993 0.1680 0.0993 111. (0.00007) RY*( 2) H 16 s( 4.62%)p20.65( 95.38%) 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( 2.58%)d37.81( 97.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1206 0.9870 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.58%)d37.81( 97.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1206 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.58%)d37.81( 97.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 117. (0.00449) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00449) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00205) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.1200 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1200 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.0000 0.0000 0.0000 0.0000 0.1200 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5005 -0.0117 -0.5005 -0.0117 0.4993 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.4993 -0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5005 -0.0117 0.4993 -0.0144 -0.5005 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 127. (0.04347) BD*( 1) C 1 - P 17 ( 40.43%) 0.6359* C 1 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) -0.0002 -0.5018 -0.0172 0.0020 0.4989 -0.0092 0.4989 -0.0092 0.4989 -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%) 0.5935* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5005 0.0117 -0.4993 0.0144 -0.5005 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5005 0.0117 0.5005 0.0117 0.4993 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.4993 0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04347) BD*( 1) C 5 - P 17 ( 40.43%) 0.6359* C 5 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) -0.0002 -0.5018 -0.0172 0.0020 -0.4989 0.0092 -0.4989 0.0092 0.4989 -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%) 0.5935* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.4993 0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5935* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5005 0.0117 0.4993 -0.0144 0.5005 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5935* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5005 0.0117 -0.5005 -0.0117 -0.4993 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 135. (0.04347) BD*( 1) C 9 - P 17 ( 40.43%) 0.6359* C 9 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) -0.0002 -0.5018 -0.0172 0.0020 -0.4989 0.0092 0.4989 -0.0092 -0.4989 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%) 0.5935* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5005 -0.0117 0.5005 0.0117 -0.4993 0.0144 0.0099 -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%) 0.5935* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.4993 -0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0030 ( 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%) 0.5935* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5005 -0.0117 -0.4993 0.0144 0.5005 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0030 ( 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. (0.04347) BD*( 1) C 13 - P 17 ( 40.43%) 0.6359* C 13 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) -0.0002 -0.5018 -0.0172 0.0020 0.4989 -0.0092 -0.4989 0.0092 -0.4989 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 2 124.9 45.0 123.8 45.0 1.1 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 134.6 54.0 133.4 1.1 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 315.4 54.0 316.6 1.1 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.4 54.0 136.6 1.1 -- -- -- 6. BD ( 1) C 5 - H 7 124.9 225.0 123.8 225.0 1.1 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.6 54.0 313.4 1.1 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.4 126.0 46.6 1.1 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.6 126.0 223.4 1.1 -- -- -- 11. BD ( 1) C 9 - H 12 55.1 135.0 56.2 135.0 1.1 -- -- -- 13. BD ( 1) C 13 - H 14 55.1 315.0 56.2 315.0 1.1 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 225.4 126.0 226.6 1.1 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 44.6 126.0 43.4 1.1 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98384 -0.69155 131(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69155 139(v) 3. BD ( 1) C 1 - H 4 1.98384 -0.69155 135(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78603 131(g),135(g),139(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69155 139(v) 6. BD ( 1) C 5 - H 7 1.98384 -0.69155 127(v) 7. BD ( 1) C 5 - H 8 1.98384 -0.69155 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78603 127(g),135(g),139(g),124(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98384 -0.69155 131(v) 10. BD ( 1) C 9 - H 11 1.98384 -0.69155 127(v) 11. BD ( 1) C 9 - H 12 1.98384 -0.69155 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78603 127(g),131(g),139(g),126(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69155 135(v) 14. BD ( 1) C 13 - H 15 1.98384 -0.69155 127(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69155 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78603 127(g),131(g),135(g),125(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25529 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25529 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25529 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25529 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49154 22. CR ( 2) P 17 1.99865 -7.46610 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96006 24. CR ( 4) P 17 1.99983 -4.96006 25. CR ( 5) P 17 1.99983 -4.96006 26. RY*( 1) C 1 0.00114 0.96598 27. RY*( 2) C 1 0.00094 0.65362 28. RY*( 3) C 1 0.00094 0.65362 29. RY*( 4) C 1 0.00016 0.83731 30. RY*( 5) C 1 0.00001 4.05542 31. RY*( 6) C 1 0.00001 2.03318 32. RY*( 7) C 1 0.00001 2.04854 33. RY*( 8) C 1 0.00001 2.05960 34. RY*( 9) C 1 0.00001 1.74791 35. RY*( 10) C 1 0.00001 1.74787 36. RY*( 1) H 2 0.00059 0.56929 37. RY*( 2) H 2 0.00007 2.06221 38. RY*( 3) H 2 0.00005 2.14038 39. RY*( 4) H 2 0.00000 2.81539 40. RY*( 1) H 3 0.00059 0.56929 41. RY*( 2) H 3 0.00007 2.06221 42. RY*( 3) H 3 0.00005 2.14038 43. RY*( 4) H 3 0.00000 2.81539 44. RY*( 1) H 4 0.00059 0.56929 45. RY*( 2) H 4 0.00007 2.06221 46. RY*( 3) H 4 0.00005 2.14038 47. RY*( 4) H 4 0.00000 2.81539 48. RY*( 1) C 5 0.00114 0.96598 49. RY*( 2) C 5 0.00094 0.65362 50. RY*( 3) C 5 0.00094 0.65362 51. RY*( 4) C 5 0.00016 0.83731 52. RY*( 5) C 5 0.00001 4.05542 53. RY*( 6) C 5 0.00001 2.03318 54. RY*( 7) C 5 0.00001 2.04854 55. RY*( 8) C 5 0.00001 2.05960 56. RY*( 9) C 5 0.00001 1.74791 57. RY*( 10) C 5 0.00001 1.74787 58. RY*( 1) H 6 0.00059 0.56929 59. RY*( 2) H 6 0.00007 2.06221 60. RY*( 3) H 6 0.00005 2.14038 61. RY*( 4) H 6 0.00000 2.81539 62. RY*( 1) H 7 0.00059 0.56929 63. RY*( 2) H 7 0.00007 2.06221 64. RY*( 3) H 7 0.00005 2.14038 65. RY*( 4) H 7 0.00000 2.81539 66. RY*( 1) H 8 0.00059 0.56929 67. RY*( 2) H 8 0.00007 2.06221 68. RY*( 3) H 8 0.00005 2.14038 69. RY*( 4) H 8 0.00000 2.81539 70. RY*( 1) C 9 0.00114 0.96598 71. RY*( 2) C 9 0.00094 0.65362 72. RY*( 3) C 9 0.00094 0.65362 73. RY*( 4) C 9 0.00016 0.83731 74. RY*( 5) C 9 0.00001 4.05542 75. RY*( 6) C 9 0.00001 2.03318 76. RY*( 7) C 9 0.00001 2.04854 77. RY*( 8) C 9 0.00001 2.05960 78. RY*( 9) C 9 0.00001 1.74791 79. RY*( 10) C 9 0.00001 1.74787 80. RY*( 1) H 10 0.00059 0.56929 81. RY*( 2) H 10 0.00007 2.06221 82. RY*( 3) H 10 0.00005 2.14038 83. RY*( 4) H 10 0.00000 2.81539 84. RY*( 1) H 11 0.00059 0.56929 85. RY*( 2) H 11 0.00007 2.06221 86. RY*( 3) H 11 0.00005 2.14038 87. RY*( 4) H 11 0.00000 2.81539 88. RY*( 1) H 12 0.00059 0.56929 89. RY*( 2) H 12 0.00007 2.06221 90. RY*( 3) H 12 0.00005 2.14038 91. RY*( 4) H 12 0.00000 2.81539 92. RY*( 1) C 13 0.00114 0.96598 93. RY*( 2) C 13 0.00094 0.65362 94. RY*( 3) C 13 0.00094 0.65362 95. RY*( 4) C 13 0.00016 0.83731 96. RY*( 5) C 13 0.00001 4.05542 97. RY*( 6) C 13 0.00001 2.03318 98. RY*( 7) C 13 0.00001 2.04854 99. RY*( 8) C 13 0.00001 2.05960 100. RY*( 9) C 13 0.00001 1.74791 101. RY*( 10) C 13 0.00001 1.74787 102. RY*( 1) H 14 0.00059 0.56929 103. RY*( 2) H 14 0.00007 2.06221 104. RY*( 3) H 14 0.00005 2.14038 105. RY*( 4) H 14 0.00000 2.81539 106. RY*( 1) H 15 0.00059 0.56929 107. RY*( 2) H 15 0.00007 2.06221 108. RY*( 3) H 15 0.00005 2.14038 109. RY*( 4) H 15 0.00000 2.81539 110. RY*( 1) H 16 0.00059 0.56929 111. RY*( 2) H 16 0.00007 2.06221 112. RY*( 3) H 16 0.00005 2.14038 113. RY*( 4) H 16 0.00000 2.81539 114. RY*( 1) P 17 0.00546 0.85530 115. RY*( 2) P 17 0.00546 0.85530 116. RY*( 3) P 17 0.00546 0.85530 117. RY*( 4) P 17 0.00449 0.65136 118. RY*( 5) P 17 0.00449 0.65136 119. RY*( 6) P 17 0.00205 0.50117 120. RY*( 7) P 17 0.00048 0.22992 121. RY*( 8) P 17 0.00048 0.22992 122. RY*( 9) P 17 0.00048 0.22992 123. RY*( 10) P 17 0.00000 3.25278 124. BD*( 1) C 1 - H 2 0.00439 0.27756 125. BD*( 1) C 1 - H 3 0.00439 0.27756 126. BD*( 1) C 1 - H 4 0.00439 0.27756 127. BD*( 1) C 1 - P 17 0.04347 0.03219 128. BD*( 1) C 5 - H 6 0.00439 0.27756 129. BD*( 1) C 5 - H 7 0.00439 0.27756 130. BD*( 1) C 5 - H 8 0.00439 0.27756 131. BD*( 1) C 5 - P 17 0.04347 0.03219 132. BD*( 1) C 9 - H 10 0.00439 0.27756 133. BD*( 1) C 9 - H 11 0.00439 0.27756 134. BD*( 1) C 9 - H 12 0.00439 0.27756 135. BD*( 1) C 9 - P 17 0.04347 0.03219 136. BD*( 1) C 13 - H 14 0.00439 0.27756 137. BD*( 1) C 13 - H 15 0.00439 0.27756 138. BD*( 1) C 13 - H 16 0.00439 0.27756 139. BD*( 1) C 13 - P 17 0.04347 0.03219 ------------------------------- Total Lewis 49.72307 ( 99.4461%) Valence non-Lewis 0.22659 ( 0.4532%) Rydberg non-Lewis 0.05034 ( 0.1007%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0022 -0.0020 -0.0008 50.7702 50.7702 50.7702 Low frequencies --- 188.1765 213.2027 213.2027 Diagonal vibrational polarizability: 3.5382307 3.5382307 3.5382308 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 188.1765 213.1316 213.1316 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0210 0.0274 0.0274 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 -0.01 0.02 -0.01 0.01 0.00 2 1 -0.20 0.20 0.00 -0.01 0.01 0.04 -0.30 0.30 0.00 3 1 0.00 -0.20 0.20 -0.02 -0.02 0.03 -0.02 -0.28 0.28 4 1 0.20 0.00 -0.20 -0.01 -0.02 0.01 0.28 0.02 -0.28 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 6 1 -0.20 0.00 -0.20 -0.01 -0.02 -0.01 0.28 0.02 0.28 7 1 0.20 -0.20 0.00 -0.01 0.01 -0.04 -0.30 0.30 0.00 8 1 0.00 0.20 0.20 -0.02 -0.03 -0.03 -0.02 -0.28 -0.28 9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 10 1 0.00 -0.20 -0.20 0.02 -0.28 -0.28 0.02 -0.01 -0.01 11 1 -0.20 0.00 0.20 -0.28 0.02 0.28 0.03 -0.02 -0.03 12 1 0.20 0.20 0.00 0.30 0.30 0.00 -0.01 -0.01 -0.04 13 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.02 14 1 -0.20 -0.20 0.00 0.30 0.30 0.00 0.00 -0.01 0.04 15 1 0.00 0.20 -0.20 0.02 -0.28 0.28 0.02 -0.01 0.01 16 1 0.20 0.00 0.20 -0.28 0.02 -0.28 0.02 -0.02 0.03 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 213.1316 226.8847 226.8847 Red. masses -- 1.0255 2.3536 2.3536 Frc consts -- 0.0274 0.0714 0.0714 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 0.00 -0.07 -0.07 0.14 -0.12 0.12 0.00 2 1 0.18 -0.18 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 3 1 -0.03 0.21 -0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.09 4 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 -0.09 0.25 0.09 5 6 0.01 -0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 6 1 0.22 -0.03 0.21 0.15 0.15 0.15 0.09 -0.25 0.09 7 1 -0.19 0.19 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 8 1 0.03 -0.22 -0.21 0.15 0.15 0.15 0.25 -0.09 -0.09 9 6 -0.01 -0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 10 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.09 11 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 0.09 0.25 -0.09 12 1 0.18 0.18 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 13 6 0.01 0.01 0.00 -0.07 0.07 -0.14 -0.12 -0.12 0.00 14 1 -0.19 -0.19 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 15 1 0.03 0.22 -0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.09 16 1 0.22 0.03 0.21 -0.15 0.15 -0.15 -0.09 -0.25 -0.09 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 270.0314 270.0314 270.0314 Red. masses -- 2.4738 2.4738 2.4738 Frc consts -- 0.1063 0.1063 0.1063 IR Inten -- 1.8128 1.8128 1.8128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 0.05 -0.03 -0.03 -0.14 -0.11 0.11 0.00 2 1 -0.01 -0.01 0.24 -0.10 -0.09 -0.28 -0.18 0.19 0.01 3 1 -0.19 -0.20 0.06 0.03 0.05 -0.15 -0.32 0.04 -0.13 4 1 -0.20 -0.19 0.06 0.04 0.05 -0.14 -0.05 0.31 0.14 5 6 0.10 0.10 0.06 -0.04 -0.03 0.14 -0.10 0.11 0.00 6 1 0.20 0.19 0.06 0.03 0.04 0.14 -0.05 0.31 -0.14 7 1 0.00 0.00 0.26 -0.10 -0.09 0.27 -0.18 0.19 -0.01 8 1 0.20 0.20 0.06 0.02 0.04 0.15 -0.31 0.04 0.13 9 6 -0.10 0.10 0.05 0.11 0.10 0.00 0.03 -0.04 0.14 10 1 -0.19 0.20 0.06 0.32 0.04 0.14 -0.05 0.04 0.14 11 1 -0.20 0.20 0.06 0.05 0.31 -0.14 -0.04 0.03 0.15 12 1 0.00 0.01 0.25 0.19 0.18 0.00 0.09 -0.10 0.27 13 6 0.10 -0.10 0.05 0.10 0.11 -0.01 0.03 -0.04 -0.14 14 1 0.01 0.00 0.25 0.19 0.18 -0.02 0.09 -0.10 -0.27 15 1 0.20 -0.20 0.06 0.31 0.05 -0.14 -0.05 0.04 -0.14 16 1 0.20 -0.19 0.06 0.04 0.32 0.13 -0.04 0.03 -0.15 17 15 0.00 0.00 -0.13 -0.09 -0.09 0.00 0.09 -0.09 0.00 10 11 12 A1 T2 T2 Frequencies -- 614.1812 760.3099 760.3099 Red. masses -- 3.8967 3.6139 3.6139 Frc consts -- 0.8660 1.2309 1.2309 IR Inten -- 0.0000 4.3831 4.3831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.03 -0.03 0.03 0.19 0.19 0.19 2 1 -0.14 -0.14 -0.14 -0.15 -0.16 -0.22 0.18 0.18 0.17 3 1 -0.14 -0.14 -0.14 0.10 0.12 0.01 0.19 0.20 0.19 4 1 -0.14 -0.14 -0.14 0.12 0.09 0.00 0.20 0.19 0.19 5 6 0.15 0.15 -0.15 0.18 0.18 -0.16 0.05 0.05 -0.11 6 1 0.14 0.14 -0.14 0.12 0.12 -0.16 0.19 0.17 -0.09 7 1 0.14 0.14 -0.14 0.23 0.23 -0.25 -0.06 -0.06 0.12 8 1 0.14 0.14 -0.14 0.14 0.13 -0.18 0.17 0.19 -0.09 9 6 0.15 -0.15 0.15 -0.12 0.08 -0.06 0.04 -0.10 0.04 10 1 0.14 -0.14 0.14 0.09 -0.06 0.01 0.17 -0.08 0.19 11 1 0.14 -0.14 0.14 -0.04 0.11 -0.16 -0.08 0.15 -0.08 12 1 0.14 -0.14 0.14 -0.16 0.23 -0.24 0.18 -0.06 0.15 13 6 -0.15 0.15 0.15 0.09 -0.13 -0.07 -0.10 0.04 0.04 14 1 -0.14 0.14 0.14 0.23 -0.16 -0.24 -0.06 0.18 0.15 15 1 -0.14 0.14 0.14 0.12 -0.06 -0.17 0.15 -0.08 -0.08 16 1 -0.14 0.14 0.14 -0.04 0.07 -0.01 -0.08 0.17 0.19 17 15 0.00 0.00 0.00 -0.07 -0.06 0.15 -0.11 -0.11 -0.09 13 14 15 T2 T1 T1 Frequencies -- 760.3099 830.8492 830.8492 Red. masses -- 3.6139 1.1716 1.1716 Frc consts -- 1.2309 0.4765 0.4765 IR Inten -- 4.3831 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.04 0.01 -0.05 -0.01 0.04 -0.04 2 1 0.07 -0.06 0.01 0.13 0.22 0.27 0.19 0.08 0.21 3 1 0.18 0.09 0.16 -0.24 -0.22 -0.09 0.03 -0.08 0.12 4 1 -0.10 -0.19 -0.16 -0.13 -0.03 0.09 -0.19 -0.24 -0.12 5 6 -0.04 0.03 0.01 0.04 0.01 0.05 -0.01 0.04 0.04 6 1 -0.10 -0.19 0.17 -0.13 -0.03 -0.09 -0.19 -0.24 0.12 7 1 0.06 -0.08 0.01 0.13 0.22 -0.27 0.19 0.08 -0.21 8 1 0.18 0.09 -0.15 -0.24 -0.22 0.09 0.03 -0.08 -0.12 9 6 0.15 -0.15 0.18 -0.04 -0.01 0.04 0.01 -0.04 -0.05 10 1 0.21 -0.23 0.16 0.24 -0.19 0.12 -0.03 0.13 0.09 11 1 0.23 -0.22 0.17 0.08 0.03 -0.12 -0.22 0.24 -0.09 12 1 0.08 -0.08 0.04 -0.08 0.19 -0.21 0.22 -0.13 0.27 13 6 0.14 -0.14 -0.18 -0.04 -0.01 -0.04 0.01 -0.04 0.05 14 1 0.06 -0.07 -0.02 -0.08 0.19 0.21 0.22 -0.13 -0.27 15 1 0.21 -0.23 -0.16 0.24 -0.19 -0.12 -0.03 0.13 -0.09 16 1 0.23 -0.22 -0.17 0.08 0.03 0.12 -0.22 0.24 0.09 17 15 -0.12 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 830.8492 977.4902 977.4902 Red. masses -- 1.1716 1.2962 1.2962 Frc consts -- 0.4765 0.7297 0.7297 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 0.00 0.06 -0.06 0.00 0.03 0.03 -0.07 2 1 0.11 -0.11 0.00 -0.10 0.10 0.00 0.19 0.19 0.26 3 1 0.24 0.11 0.20 -0.23 -0.11 -0.22 -0.13 -0.18 -0.01 4 1 -0.11 -0.24 -0.20 0.11 0.23 0.22 -0.18 -0.13 -0.01 5 6 0.04 -0.04 0.00 -0.06 0.06 0.00 -0.03 -0.03 -0.07 6 1 0.11 0.24 -0.21 -0.11 -0.23 0.22 0.18 0.13 -0.01 7 1 -0.11 0.11 0.00 0.10 -0.10 0.00 -0.19 -0.19 0.26 8 1 -0.24 -0.11 0.21 0.23 0.11 -0.22 0.13 0.18 -0.01 9 6 -0.04 -0.04 0.00 -0.06 -0.06 0.00 -0.03 0.03 0.07 10 1 0.24 -0.11 0.21 0.23 -0.11 0.22 0.13 -0.18 0.01 11 1 -0.10 0.24 -0.21 -0.11 0.23 -0.22 0.18 -0.13 0.01 12 1 0.10 0.11 0.00 0.10 0.10 0.00 -0.19 0.19 -0.26 13 6 0.04 0.04 0.00 0.06 0.06 0.00 0.03 -0.03 0.07 14 1 -0.11 -0.10 0.00 -0.10 -0.10 0.00 0.19 -0.19 -0.26 15 1 -0.24 0.10 0.21 -0.23 0.11 0.22 -0.13 0.18 0.01 16 1 0.11 -0.24 -0.21 0.11 -0.23 -0.22 -0.18 0.13 0.01 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 -- 1013.6574 1013.6574 1013.6574 Red. masses -- 1.5952 1.5952 1.5952 Frc consts -- 0.9657 0.9657 0.9657 IR Inten -- 77.3182 77.3182 77.3182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.00 -0.03 -0.03 0.08 0.04 0.03 -0.02 2 1 0.14 -0.14 0.00 -0.19 -0.18 -0.25 0.12 0.14 0.18 3 1 0.27 0.13 0.27 0.15 0.22 0.00 -0.05 -0.09 0.01 4 1 -0.12 -0.26 -0.26 0.22 0.16 0.01 -0.08 -0.02 0.05 5 6 -0.07 0.07 0.00 0.02 0.02 0.07 0.05 0.04 0.04 6 1 -0.14 -0.27 0.26 -0.19 -0.13 0.01 -0.13 -0.06 -0.04 7 1 0.16 -0.13 -0.02 0.14 0.15 -0.20 0.17 0.18 -0.23 8 1 0.26 0.11 -0.27 -0.15 -0.20 0.02 -0.09 -0.14 -0.01 9 6 -0.04 0.04 0.03 -0.03 0.01 0.08 0.07 0.07 0.01 10 1 0.05 -0.11 -0.04 0.18 -0.22 0.04 -0.25 0.11 -0.26 11 1 0.13 -0.08 -0.01 0.19 -0.11 -0.02 0.14 -0.28 0.27 12 1 -0.17 0.15 -0.22 -0.15 0.18 -0.22 -0.15 -0.13 -0.02 13 6 -0.03 0.04 -0.03 0.01 -0.03 0.08 0.08 0.07 0.01 14 1 -0.16 0.14 0.20 0.19 -0.15 -0.23 -0.11 -0.17 -0.04 15 1 0.04 -0.10 0.04 -0.12 0.20 -0.02 -0.29 0.16 0.26 16 1 0.11 -0.07 0.02 -0.23 0.18 0.04 0.09 -0.24 -0.26 17 15 0.06 -0.07 0.00 0.01 0.01 -0.09 -0.07 -0.06 -0.01 22 23 24 T2 T2 T2 Frequencies -- 1364.1418 1364.1418 1364.1418 Red. masses -- 1.2027 1.2027 1.2027 Frc consts -- 1.3186 1.3186 1.3186 IR Inten -- 21.0639 21.0639 21.0639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.06 -0.06 -0.06 0.03 0.03 0.03 2 1 0.04 0.00 0.04 0.16 0.16 0.37 -0.09 -0.09 -0.19 3 1 0.04 0.01 0.03 0.37 0.17 0.15 -0.19 -0.07 -0.10 4 1 0.02 0.04 0.01 0.17 0.37 0.16 -0.07 -0.19 -0.10 5 6 -0.01 0.00 0.00 -0.05 -0.05 0.05 -0.04 -0.04 0.05 6 1 0.02 0.02 0.00 0.14 0.31 -0.12 0.11 0.29 -0.14 7 1 0.03 -0.01 -0.02 0.13 0.13 -0.31 0.13 0.13 -0.29 8 1 0.02 0.00 -0.02 0.31 0.14 -0.12 0.29 0.11 -0.14 9 6 -0.06 0.06 -0.05 0.00 0.00 0.00 0.03 -0.03 0.04 10 1 0.35 -0.16 0.15 0.00 0.01 0.01 -0.23 0.09 -0.11 11 1 0.16 -0.35 0.14 0.00 0.00 -0.01 -0.08 0.23 -0.11 12 1 0.15 -0.15 0.36 0.02 0.02 0.00 -0.10 0.10 -0.23 13 6 -0.05 0.05 0.05 0.01 -0.01 -0.01 -0.04 0.04 0.04 14 1 0.14 -0.14 -0.33 -0.01 0.05 0.07 0.11 -0.11 -0.25 15 1 0.33 -0.15 -0.14 -0.07 0.03 0.02 0.25 -0.10 -0.12 16 1 0.15 -0.33 -0.13 -0.02 0.06 0.04 0.10 -0.25 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1386.1835 1456.6659 1456.6659 Red. masses -- 1.1858 1.0483 1.0483 Frc consts -- 1.3425 1.3106 1.3106 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 0.00 0.02 0.00 0.02 -0.03 2 1 0.11 0.11 0.24 0.20 -0.11 0.11 0.03 -0.16 -0.17 3 1 0.24 0.11 0.11 -0.14 0.01 -0.12 0.03 -0.27 0.29 4 1 0.11 0.24 0.11 0.23 0.03 -0.21 -0.13 0.14 0.24 5 6 0.04 0.04 -0.04 -0.02 0.00 -0.02 0.00 0.02 0.03 6 1 -0.11 -0.24 0.11 0.23 0.03 0.21 -0.13 0.14 -0.24 7 1 -0.11 -0.11 0.24 0.19 -0.11 -0.11 0.03 -0.16 0.17 8 1 -0.24 -0.11 0.11 -0.14 0.02 0.12 0.03 -0.27 -0.29 9 6 0.04 -0.04 0.04 0.02 0.00 -0.03 0.00 -0.02 -0.02 10 1 -0.24 0.11 -0.11 0.14 0.13 0.24 -0.03 0.23 0.21 11 1 -0.11 0.24 -0.11 -0.26 -0.03 0.29 -0.01 -0.14 0.12 12 1 -0.11 0.11 -0.24 -0.16 -0.03 -0.17 0.11 0.20 -0.11 13 6 -0.04 0.04 0.04 0.02 0.00 0.03 0.00 -0.02 0.02 14 1 0.11 -0.11 -0.24 -0.16 -0.03 0.17 0.11 0.19 0.11 15 1 0.24 -0.11 -0.11 0.14 0.13 -0.24 -0.03 0.23 -0.21 16 1 0.11 -0.24 -0.11 -0.27 -0.03 -0.29 -0.02 -0.14 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1456.6659 1463.6187 1463.6187 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3106 1.3155 1.3155 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 0.02 0.00 0.01 0.01 -0.02 2 1 -0.25 0.25 0.00 0.25 -0.25 0.00 -0.07 -0.07 -0.17 3 1 0.14 0.18 -0.07 -0.15 -0.18 0.07 0.08 -0.19 0.25 4 1 -0.18 -0.14 0.07 0.19 0.14 -0.07 -0.19 0.08 0.25 5 6 -0.02 0.02 0.00 0.02 -0.02 0.00 -0.01 -0.01 -0.02 6 1 0.18 0.14 0.07 -0.19 -0.14 -0.07 0.19 -0.08 0.25 7 1 0.26 -0.26 0.00 -0.25 0.25 0.00 0.07 0.07 -0.17 8 1 -0.14 -0.18 -0.07 0.15 0.18 0.07 -0.08 0.19 0.25 9 6 0.02 0.02 0.00 0.02 0.02 0.00 -0.01 0.01 0.02 10 1 0.14 -0.18 -0.07 0.15 -0.18 -0.07 -0.08 -0.19 -0.25 11 1 -0.18 0.14 0.08 -0.19 0.14 0.07 0.19 0.08 -0.25 12 1 -0.26 -0.26 0.00 -0.25 -0.25 0.00 0.07 -0.07 0.17 13 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.01 -0.01 0.02 14 1 0.26 0.26 0.00 0.25 0.25 0.00 -0.07 0.07 0.17 15 1 -0.14 0.18 -0.08 -0.15 0.18 -0.07 0.08 0.19 -0.25 16 1 0.18 -0.14 0.07 0.19 -0.14 0.07 -0.19 -0.08 -0.25 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 -- 1481.9045 1481.9045 1481.9045 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3466 1.3466 1.3466 IR Inten -- 25.4237 25.4237 25.4237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.02 2 1 0.31 -0.31 0.00 0.05 0.05 0.12 0.07 0.07 0.18 3 1 -0.18 -0.23 0.08 -0.08 0.13 -0.20 -0.07 0.18 -0.24 4 1 0.23 0.18 -0.08 0.14 -0.08 -0.20 0.18 -0.07 -0.24 5 6 -0.02 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 0.02 6 1 0.23 0.18 0.08 0.11 -0.07 0.17 -0.20 0.08 -0.26 7 1 0.31 -0.31 0.00 0.04 0.04 -0.10 -0.08 -0.07 0.19 8 1 -0.18 -0.23 -0.08 -0.07 0.11 0.17 0.08 -0.19 -0.26 9 6 0.00 0.01 0.02 -0.02 -0.02 0.00 -0.01 0.01 0.02 10 1 -0.07 -0.13 -0.19 -0.19 0.21 0.06 -0.06 -0.20 -0.25 11 1 0.12 0.08 -0.19 0.24 -0.18 -0.10 0.17 0.09 -0.24 12 1 0.04 -0.05 0.11 0.31 0.30 0.01 0.05 -0.09 0.18 13 6 0.00 0.01 -0.02 -0.02 -0.02 0.00 0.01 -0.01 0.02 14 1 0.04 -0.05 -0.11 0.30 0.31 0.01 -0.09 0.06 0.18 15 1 -0.07 -0.12 0.18 -0.18 0.24 -0.09 0.09 0.17 -0.24 16 1 0.12 0.08 0.18 0.22 -0.19 0.07 -0.20 -0.07 -0.25 17 15 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 34 35 36 T2 T2 T2 Frequencies -- 3064.3052 3064.3052 3064.3052 Red. masses -- 1.0329 1.0329 1.0329 Frc consts -- 5.7146 5.7146 5.7146 IR Inten -- 4.8408 4.8408 4.8408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 0.02 0.02 2 1 0.17 0.17 -0.17 -0.01 -0.01 0.01 -0.23 -0.23 0.24 3 1 -0.17 0.16 0.16 0.01 -0.01 -0.01 0.24 -0.24 -0.24 4 1 0.16 -0.17 0.16 -0.01 0.01 -0.01 -0.24 0.24 -0.24 5 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.02 -0.02 6 1 -0.17 0.17 0.17 -0.02 0.02 0.02 -0.23 0.24 0.23 7 1 -0.17 -0.17 -0.17 -0.02 -0.02 -0.02 -0.23 -0.23 -0.23 8 1 0.17 -0.17 0.17 0.02 -0.02 0.02 0.24 -0.23 0.23 9 6 -0.01 0.01 -0.01 0.02 -0.02 0.02 0.00 0.00 0.00 10 1 -0.17 -0.17 0.17 0.23 0.23 -0.23 -0.01 -0.01 0.01 11 1 0.17 0.18 0.17 -0.23 -0.23 -0.23 0.02 0.02 0.02 12 1 0.17 -0.17 -0.18 -0.23 0.23 0.23 0.01 -0.01 -0.01 13 6 0.01 -0.01 -0.01 0.02 -0.02 -0.02 0.00 0.00 0.00 14 1 -0.16 0.16 -0.16 -0.24 0.24 -0.24 0.02 -0.02 0.02 15 1 0.16 0.16 0.16 0.24 0.24 0.24 -0.01 -0.01 -0.01 16 1 -0.16 -0.16 0.16 -0.24 -0.24 0.24 0.02 0.02 -0.02 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 -- 3066.0132 3158.5638 3158.5638 Red. masses -- 1.0332 1.1059 1.1059 Frc consts -- 5.7225 6.5006 6.5006 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 -0.03 0.00 0.02 0.02 -0.04 2 1 -0.17 -0.17 0.17 0.01 -0.01 0.00 -0.24 -0.24 0.23 3 1 0.17 -0.17 -0.17 -0.20 0.20 0.21 -0.12 0.12 0.11 4 1 -0.17 0.17 -0.17 -0.20 0.20 -0.21 0.12 -0.12 0.11 5 6 -0.01 -0.01 0.01 -0.03 0.03 0.00 -0.02 -0.02 -0.04 6 1 0.17 -0.17 -0.17 0.20 -0.20 -0.21 -0.12 0.12 0.11 7 1 0.17 0.17 0.17 -0.01 0.01 0.00 0.24 0.24 0.23 8 1 -0.17 0.17 -0.17 0.20 -0.20 0.21 0.12 -0.12 0.11 9 6 -0.01 0.01 -0.01 -0.03 -0.03 0.00 -0.02 0.02 0.04 10 1 -0.17 -0.17 0.17 0.20 0.20 -0.21 0.12 0.12 -0.11 11 1 0.17 0.17 0.17 0.20 0.20 0.21 -0.12 -0.12 -0.11 12 1 0.17 -0.17 -0.17 -0.01 -0.01 0.00 0.24 -0.24 -0.23 13 6 0.01 -0.01 -0.01 0.03 0.03 0.00 0.02 -0.02 0.04 14 1 -0.17 0.17 -0.17 0.01 0.01 0.00 -0.24 0.24 -0.23 15 1 0.17 0.17 0.17 -0.20 -0.20 -0.21 -0.12 -0.12 -0.11 16 1 -0.17 -0.17 0.17 -0.20 -0.20 0.21 0.12 0.12 -0.11 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 -- 3159.0984 3159.0984 3159.0984 Red. masses -- 1.1039 1.1039 1.1039 Frc consts -- 6.4906 6.4906 6.4906 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 -0.04 0.01 -0.03 0.03 -0.03 0.03 0.00 2 1 -0.23 -0.24 0.23 0.17 0.17 -0.17 -0.01 0.01 0.00 3 1 -0.20 0.21 0.20 -0.03 0.03 0.04 0.20 -0.20 -0.21 4 1 0.04 -0.03 0.03 -0.20 0.20 -0.20 0.20 -0.20 0.21 5 6 0.03 0.01 0.04 0.01 -0.03 -0.03 0.03 -0.03 0.00 6 1 0.04 -0.03 -0.03 -0.20 0.20 0.20 -0.20 0.20 0.21 7 1 -0.23 -0.24 -0.23 0.17 0.17 0.17 0.01 -0.01 0.00 8 1 -0.20 0.21 -0.20 -0.03 0.03 -0.04 -0.20 0.20 -0.21 9 6 -0.03 -0.01 0.03 -0.01 0.03 0.04 -0.03 -0.03 0.00 10 1 0.20 0.20 -0.20 0.03 0.04 -0.03 0.20 0.20 -0.21 11 1 0.03 0.03 0.04 -0.21 -0.20 -0.20 0.20 0.20 0.21 12 1 0.17 -0.17 -0.17 0.24 -0.23 -0.23 -0.01 -0.01 0.00 13 6 -0.03 -0.01 -0.03 -0.01 0.03 -0.04 0.03 0.03 0.00 14 1 0.17 -0.17 0.17 0.24 -0.23 0.23 0.01 0.01 0.00 15 1 0.20 0.20 0.20 0.03 0.04 0.03 -0.20 -0.20 -0.21 16 1 0.03 0.03 -0.04 -0.21 -0.20 0.20 -0.20 -0.20 0.21 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3160.7513 3160.7513 3160.7513 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.5027 6.5027 6.5027 IR Inten -- 3.7297 3.7297 3.7297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.04 -0.03 -0.01 -0.02 -0.02 0.04 2 1 0.16 0.15 -0.15 -0.05 -0.06 0.05 0.24 0.24 -0.23 3 1 0.00 0.00 0.01 -0.26 0.26 0.27 0.12 -0.13 -0.12 4 1 -0.15 0.15 -0.15 -0.21 0.21 -0.22 -0.13 0.12 -0.12 5 6 0.00 -0.03 -0.03 0.04 -0.03 0.01 0.02 0.02 0.04 6 1 -0.16 0.16 0.16 -0.21 0.21 0.22 0.12 -0.11 -0.11 7 1 0.17 0.17 0.17 -0.05 -0.06 -0.05 -0.23 -0.23 -0.22 8 1 0.00 -0.01 0.00 -0.26 0.26 -0.27 -0.12 0.13 -0.12 9 6 -0.03 -0.04 -0.01 0.03 0.00 -0.03 -0.02 0.02 0.04 10 1 0.20 0.20 -0.21 -0.15 -0.16 0.15 0.12 0.13 -0.12 11 1 0.27 0.26 0.27 0.00 0.00 -0.01 -0.12 -0.11 -0.11 12 1 -0.07 0.05 0.06 -0.16 0.16 0.16 0.23 -0.23 -0.23 13 6 -0.04 -0.04 0.01 0.03 0.00 0.03 0.02 -0.02 0.04 14 1 -0.05 0.04 -0.04 -0.16 0.16 -0.16 -0.24 0.24 -0.23 15 1 0.21 0.21 0.22 -0.15 -0.16 -0.15 -0.11 -0.12 -0.11 16 1 0.26 0.25 -0.26 0.00 0.00 0.01 0.13 0.13 -0.13 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.33280 545.33280 545.33280 X 0.75926 0.00000 -0.65079 Y 0.65079 0.00000 0.75926 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15883 0.15883 0.15883 Rotational constants (GHZ): 3.30943 3.30943 3.30943 Zero-point vibrational energy 402137.9 (Joules/Mol) 96.11327 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 270.74 306.65 306.65 306.65 326.44 (Kelvin) 326.44 388.51 388.51 388.51 883.67 1093.92 1093.92 1093.92 1195.41 1195.41 1195.41 1406.39 1406.39 1458.43 1458.43 1458.43 1962.69 1962.69 1962.69 1994.41 2095.81 2095.81 2095.81 2105.82 2105.82 2132.13 2132.13 2132.13 4408.85 4408.85 4408.85 4411.30 4544.46 4544.46 4545.23 4545.23 4545.23 4547.61 4547.61 4547.61 Zero-point correction= 0.153166 (Hartree/Particle) Thermal correction to Energy= 0.161514 Thermal correction to Enthalpy= 0.162458 Thermal correction to Gibbs Free Energy= 0.124286 Sum of electronic and zero-point Energies= -500.674007 Sum of electronic and thermal Energies= -500.665659 Sum of electronic and thermal Enthalpies= -500.664715 Sum of electronic and thermal Free Energies= -500.702888 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.352 30.061 80.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.648 Vibrational 99.574 24.099 19.254 Vibration 1 0.633 1.856 2.246 Vibration 2 0.644 1.821 2.017 Vibration 3 0.644 1.821 2.017 Vibration 4 0.644 1.821 2.017 Vibration 5 0.651 1.800 1.903 Vibration 6 0.651 1.800 1.903 Vibration 7 0.674 1.728 1.596 Vibration 8 0.674 1.728 1.596 Vibration 9 0.674 1.728 1.596 Vibration 10 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.680336D-57 -57.167276 -131.632518 Total V=0 0.192377D+14 13.284154 30.587895 Vib (Bot) 0.165792D-68 -68.780435 -158.372805 Vib (Bot) 1 0.106428D+01 0.027056 0.062299 Vib (Bot) 2 0.930718D+00 -0.031182 -0.071799 Vib (Bot) 3 0.930718D+00 -0.031182 -0.071799 Vib (Bot) 4 0.930718D+00 -0.031182 -0.071799 Vib (Bot) 5 0.869275D+00 -0.060843 -0.140096 Vib (Bot) 6 0.869275D+00 -0.060843 -0.140096 Vib (Bot) 7 0.715689D+00 -0.145276 -0.334510 Vib (Bot) 8 0.715689D+00 -0.145276 -0.334510 Vib (Bot) 9 0.715689D+00 -0.145276 -0.334510 Vib (Bot) 10 0.239568D+00 -0.620572 -1.428919 Vib (V=0) 0.468808D+02 1.670995 3.847608 Vib (V=0) 1 0.167588D+01 0.224243 0.516338 Vib (V=0) 2 0.155652D+01 0.192155 0.442453 Vib (V=0) 3 0.155652D+01 0.192155 0.442453 Vib (V=0) 4 0.155652D+01 0.192155 0.442453 Vib (V=0) 5 0.150282D+01 0.176906 0.407340 Vib (V=0) 6 0.150282D+01 0.176906 0.407340 Vib (V=0) 7 0.137305D+01 0.137685 0.317032 Vib (V=0) 8 0.137305D+01 0.137685 0.317032 Vib (V=0) 9 0.137305D+01 0.137685 0.317032 Vib (V=0) 10 0.105443D+01 0.023018 0.053000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120132D+05 4.079658 9.393759 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026683 0.000026683 0.000026683 2 1 -0.000005453 -0.000005453 0.000001261 3 1 0.000001261 -0.000005453 -0.000005453 4 1 -0.000005453 0.000001261 -0.000005453 5 6 -0.000026683 -0.000026683 0.000026683 6 1 0.000005453 -0.000001261 -0.000005453 7 1 0.000005453 0.000005453 0.000001261 8 1 -0.000001261 0.000005453 -0.000005453 9 6 -0.000026683 0.000026683 -0.000026683 10 1 -0.000001261 -0.000005453 0.000005453 11 1 0.000005453 0.000001261 0.000005453 12 1 0.000005453 -0.000005453 -0.000001261 13 6 0.000026683 -0.000026683 -0.000026683 14 1 -0.000005453 0.000005453 -0.000001261 15 1 0.000001261 0.000005453 0.000005453 16 1 -0.000005453 -0.000001261 0.000005453 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026683 RMS 0.000013486 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 --- 0.00135 0.00180 0.00180 0.00180 0.00440 Eigenvalues --- 0.00440 0.00717 0.00717 0.00717 0.03904 Eigenvalues --- 0.03934 0.03934 0.03934 0.05294 0.05294 Eigenvalues --- 0.05294 0.06244 0.06244 0.09905 0.09905 Eigenvalues --- 0.09905 0.10188 0.10188 0.10188 0.11140 Eigenvalues --- 0.11140 0.16046 0.16046 0.16046 0.20356 Eigenvalues --- 0.35926 0.35926 0.35926 0.56642 0.65054 Eigenvalues --- 0.65054 0.65054 0.72830 0.72830 0.72830 Eigenvalues --- 0.83701 0.83701 0.83701 0.86629 0.86629 Angle between quadratic step and forces= 48.42 degrees. ClnCor: largest displacement from symmetrization is 1.13D-11 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.93D-29 for atom 17. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.98180 0.00003 0.00000 0.00009 0.00009 1.98189 Y1 1.98180 0.00003 0.00000 0.00009 0.00009 1.98189 Z1 1.98180 0.00003 0.00000 0.00009 0.00009 1.98189 X2 3.18052 -0.00001 0.00000 0.00004 0.00004 3.18056 Y2 3.18052 -0.00001 0.00000 0.00004 0.00004 3.18056 Z2 0.80091 0.00000 0.00000 0.00003 0.00003 0.80094 X3 0.80091 0.00000 0.00000 0.00003 0.00003 0.80094 Y3 3.18052 -0.00001 0.00000 0.00004 0.00004 3.18056 Z3 3.18052 -0.00001 0.00000 0.00004 0.00004 3.18056 X4 3.18052 -0.00001 0.00000 0.00004 0.00004 3.18056 Y4 0.80091 0.00000 0.00000 0.00003 0.00003 0.80094 Z4 3.18052 -0.00001 0.00000 0.00004 0.00004 3.18056 X5 -1.98180 -0.00003 0.00000 -0.00009 -0.00009 -1.98189 Y5 -1.98180 -0.00003 0.00000 -0.00009 -0.00009 -1.98189 Z5 1.98180 0.00003 0.00000 0.00009 0.00009 1.98189 X6 -3.18052 0.00001 0.00000 -0.00004 -0.00004 -3.18056 Y6 -0.80091 0.00000 0.00000 -0.00003 -0.00003 -0.80094 Z6 3.18052 -0.00001 0.00000 0.00004 0.00004 3.18056 X7 -3.18052 0.00001 0.00000 -0.00004 -0.00004 -3.18056 Y7 -3.18052 0.00001 0.00000 -0.00004 -0.00004 -3.18056 Z7 0.80091 0.00000 0.00000 0.00003 0.00003 0.80094 X8 -0.80091 0.00000 0.00000 -0.00003 -0.00003 -0.80094 Y8 -3.18052 0.00001 0.00000 -0.00004 -0.00004 -3.18056 Z8 3.18052 -0.00001 0.00000 0.00004 0.00004 3.18056 X9 -1.98180 -0.00003 0.00000 -0.00009 -0.00009 -1.98189 Y9 1.98180 0.00003 0.00000 0.00009 0.00009 1.98189 Z9 -1.98180 -0.00003 0.00000 -0.00009 -0.00009 -1.98189 X10 -0.80091 0.00000 0.00000 -0.00003 -0.00003 -0.80094 Y10 3.18052 -0.00001 0.00000 0.00004 0.00004 3.18056 Z10 -3.18052 0.00001 0.00000 -0.00004 -0.00004 -3.18056 X11 -3.18052 0.00001 0.00000 -0.00004 -0.00004 -3.18056 Y11 0.80091 0.00000 0.00000 0.00003 0.00003 0.80094 Z11 -3.18052 0.00001 0.00000 -0.00004 -0.00004 -3.18056 X12 -3.18052 0.00001 0.00000 -0.00004 -0.00004 -3.18056 Y12 3.18052 -0.00001 0.00000 0.00004 0.00004 3.18056 Z12 -0.80091 0.00000 0.00000 -0.00003 -0.00003 -0.80094 X13 1.98180 0.00003 0.00000 0.00009 0.00009 1.98189 Y13 -1.98180 -0.00003 0.00000 -0.00009 -0.00009 -1.98189 Z13 -1.98180 -0.00003 0.00000 -0.00009 -0.00009 -1.98189 X14 3.18052 -0.00001 0.00000 0.00004 0.00004 3.18056 Y14 -3.18052 0.00001 0.00000 -0.00004 -0.00004 -3.18056 Z14 -0.80091 0.00000 0.00000 -0.00003 -0.00003 -0.80094 X15 0.80091 0.00000 0.00000 0.00003 0.00003 0.80094 Y15 -3.18052 0.00001 0.00000 -0.00004 -0.00004 -3.18056 Z15 -3.18052 0.00001 0.00000 -0.00004 -0.00004 -3.18056 X16 3.18052 -0.00001 0.00000 0.00004 0.00004 3.18056 Y16 -0.80091 0.00000 0.00000 -0.00003 -0.00003 -0.80094 Z16 -3.18052 0.00001 0.00000 -0.00004 -0.00004 -3.18056 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-1.228598D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-005|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| DS5517|17-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||Pionic freq and MO final||1,1|C,1.048723,1.048723,1.048723|H ,1.683061,1.683061,0.423824|H,0.423824,1.683061,1.683061|H,1.683061,0. 423824,1.683061|C,-1.048723,-1.048723,1.048723|H,-1.683061,-0.423824,1 .683061|H,-1.683061,-1.683061,0.423824|H,-0.423824,-1.683061,1.683061| C,-1.048723,1.048723,-1.048723|H,-0.423824,1.683061,-1.683061|H,-1.683 061,0.423824,-1.683061|H,-1.683061,1.683061,-0.423824|C,1.048723,-1.04 8723,-1.048723|H,1.683061,-1.683061,-0.423824|H,0.423824,-1.683061,-1. 683061|H,1.683061,-0.423824,-1.683061|P,0.,0.,0.||Version=EM64W-G09Rev D.01|State=1-A1|HF=-500.8271736|RMSD=7.516e-009|RMSF=1.349e-005|ZeroPo int=0.1531662|Thermal=0.1615142|Dipole=0.,0.,0.|DipoleDeriv=-0.26946,0 .0057342,0.0057342,0.0057342,-0.26946,0.0057342,0.0057342,0.0057342,-0 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012,0.01133015,-0.00876985,-0.01088205,0.00876985,-0.01133015,-0.01088 205,0.,0.,0.42374891||-0.00002668,-0.00002668,-0.00002668,0.00000545,0 .00000545,-0.00000126,-0.00000126,0.00000545,0.00000545,0.00000545,-0. 00000126,0.00000545,0.00002668,0.00002668,-0.00002668,-0.00000545,0.00 000126,0.00000545,-0.00000545,-0.00000545,-0.00000126,0.00000126,-0.00 000545,0.00000545,0.00002668,-0.00002668,0.00002668,0.00000126,0.00000 545,-0.00000545,-0.00000545,-0.00000126,-0.00000545,-0.00000545,0.0000 0545,0.00000126,-0.00002668,0.00002668,0.00002668,0.00000545,-0.000005 45,0.00000126,-0.00000126,-0.00000545,-0.00000545,0.00000545,0.0000012 6,-0.00000545,0.,0.,0.|||@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 13:12:19 2019.