Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2532. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\qz3617\Desktop\Computational lab MO\zqrpch3411frequenc y.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- zqrpchfreq123 ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04891 1.04891 1.04891 H 1.68371 0.42485 1.68371 H 1.68371 1.68371 0.42485 H 0.42485 1.68371 1.68371 C -1.04891 -1.04891 1.04891 H -1.68371 -0.42485 1.68371 H -1.68371 -1.68371 0.42485 H -0.42485 -1.68371 1.68371 C 1.04891 -1.04891 -1.04891 H 0.42485 -1.68371 -1.68371 H 1.68371 -0.42485 -1.68371 H 1.68371 -1.68371 -0.42485 C -1.04891 1.04891 -1.04891 H -0.42485 1.68371 -1.68371 H -1.68371 0.42485 -1.68371 H -1.68371 1.68371 -0.42485 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 1.048905 1.048905 1.048905 2 1 0 1.683712 0.424850 1.683712 3 1 0 1.683712 1.683712 0.424850 4 1 0 0.424850 1.683712 1.683712 5 6 0 -1.048905 -1.048905 1.048905 6 1 0 -1.683712 -0.424850 1.683712 7 1 0 -1.683712 -1.683712 0.424850 8 1 0 -0.424850 -1.683712 1.683712 9 6 0 1.048905 -1.048905 -1.048905 10 1 0 0.424850 -1.683712 -1.683712 11 1 0 1.683712 -0.424850 -1.683712 12 1 0 1.683712 -1.683712 -0.424850 13 6 0 -1.048905 1.048905 -1.048905 14 1 0 -0.424850 1.683712 -1.683712 15 1 0 -1.683712 0.424850 -1.683712 16 1 0 -1.683712 1.683712 -0.424850 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093346 0.000000 3 H 1.093346 1.780300 0.000000 4 H 1.093346 1.780300 1.780300 0.000000 5 C 2.966751 3.168932 3.914567 3.168932 0.000000 6 H 3.168932 3.472972 4.167771 2.981957 1.093346 7 H 3.914567 4.167771 4.762257 4.167771 1.093346 8 H 3.168932 2.981957 4.167771 3.472972 1.093346 9 C 2.966751 3.168932 3.168932 3.914567 2.966751 10 H 3.914567 4.167771 4.167771 4.762257 3.168932 11 H 3.168932 3.472972 2.981957 4.167771 3.914567 12 H 3.168932 2.981957 3.472972 4.167771 3.168932 13 C 2.966751 3.914567 3.168932 3.168932 2.966751 14 H 3.168932 4.167771 2.981957 3.472972 3.914567 15 H 3.914567 4.762257 4.167771 4.167771 3.168932 16 H 3.168932 4.167771 3.472972 2.981957 3.168932 17 P 1.816757 2.418733 2.418733 2.418733 1.816757 6 7 8 9 10 6 H 0.000000 7 H 1.780300 0.000000 8 H 1.780300 1.780300 0.000000 9 C 3.914567 3.168932 3.168932 0.000000 10 H 4.167771 2.981957 3.472972 1.093346 0.000000 11 H 4.762257 4.167771 4.167771 1.093346 1.780300 12 H 4.167771 3.472972 2.981957 1.093346 1.780300 13 C 3.168932 3.168932 3.914567 2.966751 3.168932 14 H 4.167771 4.167771 4.762257 3.168932 3.472972 15 H 3.472972 2.981957 4.167771 3.168932 2.981957 16 H 2.981957 3.472972 4.167771 3.914567 4.167771 17 P 2.418733 2.418733 2.418733 1.816757 2.418733 11 12 13 14 15 11 H 0.000000 12 H 1.780300 0.000000 13 C 3.168932 3.914567 0.000000 14 H 2.981957 4.167771 1.093346 0.000000 15 H 3.472972 4.167771 1.093346 1.780300 0.000000 16 H 4.167771 4.762257 1.093346 1.780300 1.780300 17 P 2.418733 2.418733 1.816757 2.418733 2.418733 16 17 16 H 0.000000 17 P 2.418733 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 1.048905 1.048905 1.048905 2 1 0 1.683712 0.424850 1.683712 3 1 0 1.683712 1.683712 0.424850 4 1 0 0.424850 1.683712 1.683712 5 6 0 -1.048905 -1.048905 1.048905 6 1 0 -1.683712 -0.424850 1.683712 7 1 0 -1.683712 -1.683712 0.424850 8 1 0 -0.424850 -1.683712 1.683712 9 6 0 1.048905 -1.048905 -1.048905 10 1 0 0.424850 -1.683712 -1.683712 11 1 0 1.683712 -0.424850 -1.683712 12 1 0 1.683712 -1.683712 -0.424850 13 6 0 -1.048905 1.048905 -1.048905 14 1 0 -0.424850 1.683712 -1.683712 15 1 0 -1.683712 0.424850 -1.683712 16 1 0 -1.683712 1.683712 -0.424850 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3077194 3.3077194 3.3077194 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 262.6341212325 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827030123 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10535929D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59212783. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.20D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.63D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.74D-04 4.66D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.94D-06 4.87D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.03D-08 2.65D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.39D-11 1.92D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.52D-13 9.64D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34290 -10.37615 -10.37615 -10.37615 -10.37615 Alpha occ. eigenvalues -- -6.80830 -4.96984 -4.96984 -4.96984 -0.99262 Alpha occ. eigenvalues -- -0.89080 -0.89080 -0.89080 -0.73301 -0.63368 Alpha occ. eigenvalues -- -0.63368 -0.63368 -0.60222 -0.60222 -0.57874 Alpha occ. eigenvalues -- -0.57874 -0.57874 -0.53926 -0.53926 -0.53926 Alpha virt. eigenvalues -- -0.11013 -0.11013 -0.11013 -0.10151 -0.05124 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03822 -0.03822 -0.03822 Alpha virt. eigenvalues -- 0.00634 0.00634 0.00634 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19717 0.19717 0.19717 0.24757 Alpha virt. eigenvalues -- 0.24757 0.29671 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46744 0.46744 0.46744 0.47397 0.56973 Alpha virt. eigenvalues -- 0.56973 0.57680 0.57680 0.57680 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69739 0.69739 0.69739 Alpha virt. eigenvalues -- 0.71106 0.71601 0.71601 0.71601 0.74102 Alpha virt. eigenvalues -- 0.74102 0.81598 0.81598 0.81598 1.09556 Alpha virt. eigenvalues -- 1.09556 1.09556 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23850 1.30712 1.30712 1.50562 1.50562 Alpha virt. eigenvalues -- 1.50562 1.75083 1.85234 1.85234 1.85234 Alpha virt. eigenvalues -- 1.85331 1.87427 1.87427 1.88006 1.88006 Alpha virt. eigenvalues -- 1.88006 1.93268 1.93268 1.93268 1.96509 Alpha virt. eigenvalues -- 1.96509 1.96509 2.14672 2.14672 2.14672 Alpha virt. eigenvalues -- 2.19084 2.19084 2.19084 2.19387 2.19387 Alpha virt. eigenvalues -- 2.41964 2.47509 2.47509 2.47509 2.61126 Alpha virt. eigenvalues -- 2.61126 2.65356 2.65356 2.65356 2.67374 Alpha virt. eigenvalues -- 2.67374 2.67374 2.95805 3.00635 3.00635 Alpha virt. eigenvalues -- 3.00635 3.22452 3.22452 3.22452 3.24321 Alpha virt. eigenvalues -- 3.24321 3.25155 3.25155 3.25155 3.34961 Alpha virt. eigenvalues -- 4.26246 4.27332 4.27332 4.27332 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34290 -10.37615 -10.37615 -10.37615 -10.37615 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02503 0.02503 0.02503 0.02531 3 2PX -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 5 2PZ -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 6 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 7 3PX 0.00004 0.00047 0.00027 0.00027 0.00134 8 3PY 0.00004 0.00027 0.00027 0.00047 0.00134 9 3PZ 0.00004 0.00027 0.00047 0.00027 0.00134 10 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 13 4XY -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 14 4XZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 15 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 17 2S -0.00033 0.00082 0.00082 0.00157 0.00047 18 3PX 0.00003 0.00006 0.00009 0.00001 0.00008 19 3PY -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 20 3PZ 0.00003 0.00009 0.00006 0.00001 0.00008 21 3 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 22 2S -0.00033 0.00082 0.00157 0.00082 0.00047 23 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 24 3PY 0.00003 0.00009 0.00001 0.00006 0.00008 25 3PZ -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 26 4 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 27 2S -0.00033 0.00157 0.00082 0.00082 0.00047 28 3PX -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 29 3PY 0.00003 0.00001 0.00009 0.00006 0.00008 30 3PZ 0.00003 0.00001 0.00006 0.00009 0.00008 31 5 C 1S 0.00000 -0.49646 0.49646 -0.49646 0.49650 32 2S 0.00007 -0.02503 0.02503 -0.02503 0.02531 33 2PX 0.00005 -0.00016 0.00011 -0.00011 0.00011 34 2PY 0.00005 -0.00011 0.00011 -0.00016 0.00011 35 2PZ -0.00005 0.00011 -0.00016 0.00011 -0.00011 36 3S 0.00069 0.00776 -0.00776 0.00776 -0.00964 37 3PX -0.00004 0.00047 -0.00027 0.00027 -0.00134 38 3PY -0.00004 0.00027 -0.00027 0.00047 -0.00134 39 3PZ 0.00004 -0.00027 0.00047 -0.00027 0.00134 40 4XX -0.00004 0.00447 -0.00453 0.00453 -0.00452 41 4YY -0.00004 0.00453 -0.00453 0.00447 -0.00452 42 4ZZ -0.00004 0.00453 -0.00447 0.00453 -0.00452 43 4XY -0.00008 0.00005 -0.00008 0.00005 -0.00012 44 4XZ 0.00008 -0.00005 0.00005 -0.00008 0.00012 45 4YZ 0.00008 -0.00008 0.00005 -0.00005 0.00012 46 6 H 1S -0.00007 0.00005 -0.00005 0.00009 0.00000 47 2S -0.00033 -0.00082 0.00082 -0.00157 0.00047 48 3PX -0.00003 0.00006 -0.00009 0.00001 -0.00008 49 3PY 0.00001 -0.00007 0.00007 -0.00010 0.00009 50 3PZ 0.00003 -0.00009 0.00006 -0.00001 0.00008 51 7 H 1S -0.00007 0.00005 -0.00009 0.00005 0.00000 52 2S -0.00033 -0.00082 0.00157 -0.00082 0.00047 53 3PX -0.00003 0.00006 -0.00001 0.00009 -0.00008 54 3PY -0.00003 0.00009 -0.00001 0.00006 -0.00008 55 3PZ -0.00001 0.00007 -0.00010 0.00007 -0.00009 56 8 H 1S -0.00007 0.00009 -0.00005 0.00005 0.00000 57 2S -0.00033 -0.00157 0.00082 -0.00082 0.00047 58 3PX 0.00001 -0.00010 0.00007 -0.00007 0.00009 59 3PY -0.00003 0.00001 -0.00009 0.00006 -0.00008 60 3PZ 0.00003 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3PX 0.34147 38 3PY 0.34147 39 3PZ 0.34147 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51535 47 2S 0.27860 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51535 52 2S 0.27860 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51535 57 2S 0.27860 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68069 63 2PX 0.71148 64 2PY 0.71148 65 2PZ 0.71148 66 3S 0.69097 67 3PX 0.34147 68 3PY 0.34147 69 3PZ 0.34147 70 4XX -0.01113 71 4YY -0.01113 72 4ZZ -0.01113 73 4XY 0.00731 74 4XZ 0.00731 75 4YZ 0.00731 76 10 H 1S 0.51535 77 2S 0.27860 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51535 82 2S 0.27860 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51535 87 2S 0.27860 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.71148 94 2PY 0.71148 95 2PZ 0.71148 96 3S 0.69097 97 3PX 0.34147 98 3PY 0.34147 99 3PZ 0.34147 100 4XX -0.01113 101 4YY -0.01113 102 4ZZ -0.01113 103 4XY 0.00731 104 4XZ 0.00731 105 4YZ 0.00731 106 14 H 1S 0.51535 107 2S 0.27860 108 3PX 0.00399 109 3PY 0.00442 110 3PZ 0.00442 111 15 H 1S 0.51535 112 2S 0.27860 113 3PX 0.00442 114 3PY 0.00399 115 3PZ 0.00442 116 16 H 1S 0.51535 117 2S 0.27860 118 3PX 0.00442 119 3PY 0.00442 120 3PZ 0.00399 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21067 127 3PX 0.79616 128 3PY 0.79616 129 3PZ 0.79616 130 4S 0.14963 131 4PX 0.13211 132 4PY 0.13211 133 4PZ 0.13211 134 5XX 0.00064 135 5YY 0.00064 136 5ZZ 0.00064 137 5XY 0.05759 138 5XZ 0.05759 139 5YZ 0.05759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135736 0.377502 0.377502 0.377502 -0.032226 -0.001791 2 H 0.377502 0.484075 -0.016369 -0.016369 -0.001791 -0.000137 3 H 0.377502 -0.016369 0.484075 -0.016369 0.001665 0.000006 4 H 0.377502 -0.016369 -0.016369 0.484075 -0.001791 0.000784 5 C -0.032226 -0.001791 0.001665 -0.001791 5.135736 0.377502 6 H -0.001791 -0.000137 0.000006 0.000784 0.377502 0.484075 7 H 0.001665 0.000006 -0.000029 0.000006 0.377502 -0.016369 8 H -0.001791 0.000784 0.000006 -0.000137 0.377502 -0.016369 9 C -0.032226 -0.001791 -0.001791 0.001665 -0.032226 0.001665 10 H 0.001665 0.000006 0.000006 -0.000029 -0.001791 0.000006 11 H -0.001791 -0.000137 0.000784 0.000006 0.001665 -0.000029 12 H -0.001791 0.000784 -0.000137 0.000006 -0.001791 0.000006 13 C -0.032226 0.001665 -0.001791 -0.001791 -0.032226 -0.001791 14 H -0.001791 0.000006 0.000784 -0.000137 0.001665 0.000006 15 H 0.001665 -0.000029 0.000006 0.000006 -0.001791 -0.000137 16 H -0.001791 0.000006 -0.000137 0.000784 -0.001791 0.000784 17 P 0.345204 -0.021430 -0.021430 -0.021430 0.345204 -0.021430 7 8 9 10 11 12 1 C 0.001665 -0.001791 -0.032226 0.001665 -0.001791 -0.001791 2 H 0.000006 0.000784 -0.001791 0.000006 -0.000137 0.000784 3 H -0.000029 0.000006 -0.001791 0.000006 0.000784 -0.000137 4 H 0.000006 -0.000137 0.001665 -0.000029 0.000006 0.000006 5 C 0.377502 0.377502 -0.032226 -0.001791 0.001665 -0.001791 6 H -0.016369 -0.016369 0.001665 0.000006 -0.000029 0.000006 7 H 0.484075 -0.016369 -0.001791 0.000784 0.000006 -0.000137 8 H -0.016369 0.484075 -0.001791 -0.000137 0.000006 0.000784 9 C -0.001791 -0.001791 5.135736 0.377502 0.377502 0.377502 10 H 0.000784 -0.000137 0.377502 0.484075 -0.016369 -0.016369 11 H 0.000006 0.000006 0.377502 -0.016369 0.484075 -0.016369 12 H -0.000137 0.000784 0.377502 -0.016369 -0.016369 0.484075 13 C -0.001791 0.001665 -0.032226 -0.001791 -0.001791 0.001665 14 H 0.000006 -0.000029 -0.001791 -0.000137 0.000784 0.000006 15 H 0.000784 0.000006 -0.001791 0.000784 -0.000137 0.000006 16 H -0.000137 0.000006 0.001665 0.000006 0.000006 -0.000029 17 P -0.021430 -0.021430 0.345204 -0.021430 -0.021430 -0.021430 13 14 15 16 17 1 C -0.032226 -0.001791 0.001665 -0.001791 0.345204 2 H 0.001665 0.000006 -0.000029 0.000006 -0.021430 3 H -0.001791 0.000784 0.000006 -0.000137 -0.021430 4 H -0.001791 -0.000137 0.000006 0.000784 -0.021430 5 C -0.032226 0.001665 -0.001791 -0.001791 0.345204 6 H -0.001791 0.000006 -0.000137 0.000784 -0.021430 7 H -0.001791 0.000006 0.000784 -0.000137 -0.021430 8 H 0.001665 -0.000029 0.000006 0.000006 -0.021430 9 C -0.032226 -0.001791 -0.001791 0.001665 0.345204 10 H -0.001791 -0.000137 0.000784 0.000006 -0.021430 11 H -0.001791 0.000784 -0.000137 0.000006 -0.021430 12 H 0.001665 0.000006 0.000006 -0.000029 -0.021430 13 C 5.135736 0.377502 0.377502 0.377502 0.345204 14 H 0.377502 0.484075 -0.016369 -0.016369 -0.021430 15 H 0.377502 -0.016369 0.484075 -0.016369 -0.021430 16 H 0.377502 -0.016369 -0.016369 0.484075 -0.021430 17 P 0.345204 -0.021430 -0.021430 -0.021430 13.150937 Mulliken charges: 1 1 C -0.511015 2 H 0.193221 3 H 0.193221 4 H 0.193221 5 C -0.511015 6 H 0.193221 7 H 0.193221 8 H 0.193221 9 C -0.511015 10 H 0.193221 11 H 0.193221 12 H 0.193221 13 C -0.511015 14 H 0.193221 15 H 0.193221 16 H 0.193221 17 P 0.725407 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068648 5 C 0.068648 9 C 0.068648 13 C 0.068648 17 P 0.725407 APT charges: 1 1 C -0.269419 2 H 0.068775 3 H 0.068775 4 H 0.068775 5 C -0.269419 6 H 0.068775 7 H 0.068775 8 H 0.068775 9 C -0.269419 10 H 0.068775 11 H 0.068775 12 H 0.068775 13 C -0.269419 14 H 0.068775 15 H 0.068775 16 H 0.068775 17 P 1.252378 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063095 5 C -0.063095 9 C -0.063095 13 C -0.063095 17 P 1.252378 Electronic spatial extent (au): = 603.3079 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= -31.2619 YY= -31.2619 ZZ= -31.2619 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= 1.9915 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9299 YYYY= -246.9299 ZZZZ= -246.9299 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4152 XXZZ= -74.4152 YYZZ= -74.4152 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626341212325D+02 E-N=-1.693483611693D+03 KE= 4.978512328577D+02 Symmetry A KE= 2.853337066628D+02 Symmetry B1 KE= 7.083917539831D+01 Symmetry B2 KE= 7.083917539831D+01 Symmetry B3 KE= 7.083917539831D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342905 106.043712 2 (T2)--O -10.376151 15.881652 3 (T2)--O -10.376151 15.881652 4 (T2)--O -10.376151 15.881652 5 (A1)--O -10.376146 15.882462 6 (A1)--O -6.808298 15.682487 7 (T2)--O -4.969842 14.704902 8 (T2)--O -4.969842 14.704902 9 (T2)--O -4.969842 14.704902 10 (A1)--O -0.992623 1.499193 11 (T2)--O -0.890798 1.374029 12 (T2)--O -0.890798 1.374029 13 (T2)--O -0.890798 1.374029 14 (A1)--O -0.733009 1.627761 15 (T2)--O -0.633682 1.029641 16 (T2)--O -0.633682 1.029641 17 (T2)--O -0.633682 1.029641 18 (E)--O -0.602215 0.965619 19 (E)--O -0.602215 0.965619 20 (T1)--O -0.578738 1.048058 21 (T1)--O -0.578738 1.048058 22 (T1)--O -0.578738 1.048058 23 (T2)--O -0.539256 1.381305 24 (T2)--O -0.539256 1.381305 25 (T2)--O -0.539256 1.381305 26 (T2)--V -0.110127 1.504394 27 (T2)--V -0.110127 1.504394 28 (T2)--V -0.110127 1.504394 29 (A1)--V -0.101512 0.893288 30 (A1)--V -0.051236 2.725986 31 (E)--V -0.041280 0.829232 32 (E)--V -0.041280 0.829232 33 (T2)--V -0.038216 0.863025 34 (T2)--V -0.038216 0.863025 35 (T2)--V -0.038216 0.863025 36 (T2)--V 0.006343 1.143374 37 (T2)--V 0.006343 1.143374 38 (T2)--V 0.006343 1.143374 39 (T1)--V 0.025547 1.012194 40 (T1)--V 0.025547 1.012194 41 (T1)--V 0.025547 1.012194 42 (T2)--V 0.197172 1.952444 43 (T2)--V 0.197172 1.952444 44 (T2)--V 0.197172 1.952444 45 (E)--V 0.247572 1.735103 46 (E)--V 0.247572 1.735103 47 (A1)--V 0.296711 1.650379 48 (T2)--V 0.435789 1.925002 49 (T2)--V 0.435789 1.925002 50 (T2)--V 0.435789 1.925002 51 (T2)--V 0.467438 1.878465 52 (T2)--V 0.467438 1.878465 53 (T2)--V 0.467438 1.878465 54 (A1)--V 0.473968 1.859119 55 (E)--V 0.569730 1.891115 56 (E)--V 0.569730 1.891115 57 (T1)--V 0.576804 1.779351 58 (T1)--V 0.576804 1.779351 59 (T1)--V 0.576804 1.779351 60 (T2)--V 0.685457 2.264921 61 (T2)--V 0.685457 2.264921 62 (T2)--V 0.685457 2.264921 63 (T1)--V 0.697388 2.477568 64 (T1)--V 0.697388 2.477568 65 (T1)--V 0.697388 2.477568 66 (A1)--V 0.711064 2.551957 67 (T2)--V 0.716007 2.657552 68 (T2)--V 0.716007 2.657552 69 (T2)--V 0.716007 2.657552 70 (E)--V 0.741021 2.421960 71 (E)--V 0.741021 2.421960 72 (T2)--V 0.815977 2.751963 73 (T2)--V 0.815977 2.751963 74 (T2)--V 0.815977 2.751963 75 (T2)--V 1.095562 2.254446 76 (T2)--V 1.095562 2.254446 77 (T2)--V 1.095562 2.254446 78 (T1)--V 1.228243 2.454453 79 (T1)--V 1.228243 2.454453 80 (T1)--V 1.228243 2.454453 81 (A1)--V 1.238498 2.314983 82 (E)--V 1.307122 2.553825 83 (E)--V 1.307122 2.553825 84 (T2)--V 1.505623 2.729053 85 (T2)--V 1.505623 2.729053 86 (T2)--V 1.505623 2.729053 87 (A1)--V 1.750831 3.727746 88 (T1)--V 1.852336 2.841517 89 (T1)--V 1.852336 2.841517 90 (T1)--V 1.852336 2.841517 91 (A2)--V 1.853314 2.835597 92 (E)--V 1.874274 3.113374 93 (E)--V 1.874274 3.113374 94 (T2)--V 1.880060 3.197244 95 (T2)--V 1.880060 3.197244 96 (T2)--V 1.880060 3.197244 97 (T1)--V 1.932677 3.277177 98 (T1)--V 1.932677 3.277177 99 (T1)--V 1.932677 3.277177 100 (T2)--V 1.965086 3.590904 101 (T2)--V 1.965086 3.590904 102 (T2)--V 1.965086 3.590904 103 (T1)--V 2.146721 3.208410 104 (T1)--V 2.146721 3.208410 105 (T1)--V 2.146721 3.208410 106 (T2)--V 2.190842 3.327599 107 (T2)--V 2.190842 3.327599 108 (T2)--V 2.190842 3.327599 109 (E)--V 2.193868 3.378828 110 (E)--V 2.193868 3.378828 111 (A1)--V 2.419637 3.506994 112 (T2)--V 2.475088 3.540413 113 (T2)--V 2.475088 3.540413 114 (T2)--V 2.475088 3.540413 115 (E)--V 2.611256 3.783779 116 (E)--V 2.611256 3.783779 117 (T1)--V 2.653561 3.780484 118 (T1)--V 2.653561 3.780484 119 (T1)--V 2.653561 3.780484 120 (T2)--V 2.673740 3.825158 121 (T2)--V 2.673740 3.825158 122 (T2)--V 2.673740 3.825158 123 (A1)--V 2.958048 5.191587 124 (T2)--V 3.006353 4.925518 125 (T2)--V 3.006353 4.925518 126 (T2)--V 3.006353 4.925518 127 (T2)--V 3.224518 5.072982 128 (T2)--V 3.224518 5.072982 129 (T2)--V 3.224518 5.072982 130 (E)--V 3.243208 5.075830 131 (E)--V 3.243208 5.075830 132 (T1)--V 3.251548 5.055000 133 (T1)--V 3.251548 5.055000 134 (T1)--V 3.251548 5.055000 135 (A1)--V 3.349614 10.515837 136 (A1)--V 4.262458 9.986849 137 (T2)--V 4.273318 10.004861 138 (T2)--V 4.273318 10.004861 139 (T2)--V 4.273318 10.004861 Total kinetic energy from orbitals= 4.978512328577D+02 Exact polarizability: 60.540 0.000 60.540 0.000 0.000 60.540 Approx polarizability: 83.318 0.000 83.318 0.000 0.000 83.318 ******************************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: zqrpchfreq123 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 -10.25533 2 C 1 S Val( 2S) 1.20605 -0.52902 3 C 1 S Ryd( 3S) 0.00142 1.00826 4 C 1 S Ryd( 4S) 0.00001 4.10813 5 C 1 px Val( 2p) 1.28193 -0.31704 6 C 1 px Ryd( 3p) 0.00146 0.48998 7 C 1 py Val( 2p) 1.28193 -0.31704 8 C 1 py Ryd( 3p) 0.00146 0.48998 9 C 1 pz Val( 2p) 1.28193 -0.31704 10 C 1 pz Ryd( 3p) 0.00146 0.48998 11 C 1 dxy Ryd( 3d) 0.00094 2.23925 12 C 1 dxz Ryd( 3d) 0.00094 2.23925 13 C 1 dyz Ryd( 3d) 0.00094 2.23925 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75457 15 C 1 dz2 Ryd( 3d) 0.00010 1.75457 16 H 2 S Val( 1S) 0.70114 -0.07625 17 H 2 S Ryd( 2S) 0.00056 0.49628 18 H 2 px Ryd( 2p) 0.00017 2.37129 19 H 2 py Ryd( 2p) 0.00014 2.35302 20 H 2 pz Ryd( 2p) 0.00017 2.37129 21 H 3 S Val( 1S) 0.70114 -0.07625 22 H 3 S Ryd( 2S) 0.00056 0.49628 23 H 3 px Ryd( 2p) 0.00017 2.37129 24 H 3 py Ryd( 2p) 0.00017 2.37129 25 H 3 pz Ryd( 2p) 0.00014 2.35302 26 H 4 S Val( 1S) 0.70114 -0.07625 27 H 4 S Ryd( 2S) 0.00056 0.49628 28 H 4 px Ryd( 2p) 0.00014 2.35302 29 H 4 py Ryd( 2p) 0.00017 2.37129 30 H 4 pz Ryd( 2p) 0.00017 2.37129 31 C 5 S Cor( 1S) 1.99942 -10.25533 32 C 5 S Val( 2S) 1.20605 -0.52902 33 C 5 S Ryd( 3S) 0.00142 1.00826 34 C 5 S Ryd( 4S) 0.00001 4.10813 35 C 5 px Val( 2p) 1.28193 -0.31704 36 C 5 px Ryd( 3p) 0.00146 0.48998 37 C 5 py Val( 2p) 1.28193 -0.31704 38 C 5 py Ryd( 3p) 0.00146 0.48998 39 C 5 pz Val( 2p) 1.28193 -0.31704 40 C 5 pz Ryd( 3p) 0.00146 0.48998 41 C 5 dxy Ryd( 3d) 0.00094 2.23925 42 C 5 dxz Ryd( 3d) 0.00094 2.23925 43 C 5 dyz Ryd( 3d) 0.00094 2.23925 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75457 45 C 5 dz2 Ryd( 3d) 0.00010 1.75457 46 H 6 S Val( 1S) 0.70114 -0.07625 47 H 6 S Ryd( 2S) 0.00056 0.49628 48 H 6 px Ryd( 2p) 0.00017 2.37129 49 H 6 py Ryd( 2p) 0.00014 2.35302 50 H 6 pz Ryd( 2p) 0.00017 2.37129 51 H 7 S Val( 1S) 0.70114 -0.07625 52 H 7 S Ryd( 2S) 0.00056 0.49628 53 H 7 px Ryd( 2p) 0.00017 2.37129 54 H 7 py Ryd( 2p) 0.00017 2.37129 55 H 7 pz Ryd( 2p) 0.00014 2.35302 56 H 8 S Val( 1S) 0.70114 -0.07625 57 H 8 S Ryd( 2S) 0.00056 0.49628 58 H 8 px Ryd( 2p) 0.00014 2.35302 59 H 8 py Ryd( 2p) 0.00017 2.37129 60 H 8 pz Ryd( 2p) 0.00017 2.37129 61 C 9 S Cor( 1S) 1.99942 -10.25533 62 C 9 S Val( 2S) 1.20605 -0.52902 63 C 9 S Ryd( 3S) 0.00142 1.00826 64 C 9 S Ryd( 4S) 0.00001 4.10813 65 C 9 px Val( 2p) 1.28193 -0.31704 66 C 9 px Ryd( 3p) 0.00146 0.48998 67 C 9 py Val( 2p) 1.28193 -0.31704 68 C 9 py Ryd( 3p) 0.00146 0.48998 69 C 9 pz Val( 2p) 1.28193 -0.31704 70 C 9 pz Ryd( 3p) 0.00146 0.48998 71 C 9 dxy Ryd( 3d) 0.00094 2.23925 72 C 9 dxz Ryd( 3d) 0.00094 2.23925 73 C 9 dyz Ryd( 3d) 0.00094 2.23925 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75457 75 C 9 dz2 Ryd( 3d) 0.00010 1.75457 76 H 10 S Val( 1S) 0.70114 -0.07625 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00014 2.35302 79 H 10 py Ryd( 2p) 0.00017 2.37129 80 H 10 pz Ryd( 2p) 0.00017 2.37129 81 H 11 S Val( 1S) 0.70114 -0.07625 82 H 11 S Ryd( 2S) 0.00056 0.49628 83 H 11 px Ryd( 2p) 0.00017 2.37129 84 H 11 py Ryd( 2p) 0.00014 2.35302 85 H 11 pz Ryd( 2p) 0.00017 2.37129 86 H 12 S Val( 1S) 0.70114 -0.07625 87 H 12 S Ryd( 2S) 0.00056 0.49628 88 H 12 px Ryd( 2p) 0.00017 2.37129 89 H 12 py Ryd( 2p) 0.00017 2.37129 90 H 12 pz Ryd( 2p) 0.00014 2.35302 91 C 13 S Cor( 1S) 1.99942 -10.25533 92 C 13 S Val( 2S) 1.20605 -0.52902 93 C 13 S Ryd( 3S) 0.00142 1.00826 94 C 13 S Ryd( 4S) 0.00001 4.10813 95 C 13 px Val( 2p) 1.28193 -0.31704 96 C 13 px Ryd( 3p) 0.00146 0.48998 97 C 13 py Val( 2p) 1.28193 -0.31704 98 C 13 py Ryd( 3p) 0.00146 0.48998 99 C 13 pz Val( 2p) 1.28193 -0.31704 100 C 13 pz Ryd( 3p) 0.00146 0.48998 101 C 13 dxy Ryd( 3d) 0.00094 2.23925 102 C 13 dxz Ryd( 3d) 0.00094 2.23925 103 C 13 dyz Ryd( 3d) 0.00094 2.23925 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75457 105 C 13 dz2 Ryd( 3d) 0.00010 1.75457 106 H 14 S Val( 1S) 0.70114 -0.07625 107 H 14 S Ryd( 2S) 0.00056 0.49628 108 H 14 px Ryd( 2p) 0.00014 2.35302 109 H 14 py Ryd( 2p) 0.00017 2.37129 110 H 14 pz Ryd( 2p) 0.00017 2.37129 111 H 15 S Val( 1S) 0.70114 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49628 113 H 15 px Ryd( 2p) 0.00017 2.37129 114 H 15 py Ryd( 2p) 0.00014 2.35302 115 H 15 pz Ryd( 2p) 0.00017 2.37129 116 H 16 S Val( 1S) 0.70114 -0.07625 117 H 16 S Ryd( 2S) 0.00056 0.49628 118 H 16 px Ryd( 2p) 0.00017 2.37129 119 H 16 py Ryd( 2p) 0.00017 2.37129 120 H 16 pz Ryd( 2p) 0.00014 2.35302 121 P 17 S Cor( 1S) 2.00000 -76.49203 122 P 17 S Cor( 2S) 1.99865 -7.46635 123 P 17 S Val( 3S) 1.03728 -0.56906 124 P 17 S Ryd( 4S) 0.00204 0.50114 125 P 17 S Ryd( 5S) 0.00000 3.25227 126 P 17 px Cor( 2p) 1.99983 -4.96023 127 P 17 px Val( 3p) 0.75048 -0.24753 128 P 17 px Ryd( 4p) 0.00056 0.22889 129 P 17 py Cor( 2p) 1.99983 -4.96023 130 P 17 py Val( 3p) 0.75048 -0.24753 131 P 17 py Ryd( 4p) 0.00056 0.22889 132 P 17 pz Cor( 2p) 1.99983 -4.96023 133 P 17 pz Val( 3p) 0.75048 -0.24753 134 P 17 pz Ryd( 4p) 0.00056 0.22889 135 P 17 dxy Ryd( 3d) 0.01133 0.87809 136 P 17 dxz Ryd( 3d) 0.01133 0.87809 137 P 17 dyz Ryd( 3d) 0.01133 0.87809 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65118 139 P 17 dz2 Ryd( 3d) 0.00448 0.65118 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 -1.06008 1.99942 5.05184 0.00882 7.06008 H 2 0.29782 0.00000 0.70114 0.00104 0.70218 H 3 0.29782 0.00000 0.70114 0.00104 0.70218 H 4 0.29782 0.00000 0.70114 0.00104 0.70218 C 5 -1.06008 1.99942 5.05184 0.00882 7.06008 H 6 0.29782 0.00000 0.70114 0.00104 0.70218 H 7 0.29782 0.00000 0.70114 0.00104 0.70218 H 8 0.29782 0.00000 0.70114 0.00104 0.70218 C 9 -1.06008 1.99942 5.05184 0.00882 7.06008 H 10 0.29782 0.00000 0.70114 0.00104 0.70218 H 11 0.29782 0.00000 0.70114 0.00104 0.70218 H 12 0.29782 0.00000 0.70114 0.00104 0.70218 C 13 -1.06008 1.99942 5.05184 0.00882 7.06008 H 14 0.29782 0.00000 0.70114 0.00104 0.70218 H 15 0.29782 0.00000 0.70114 0.00104 0.70218 H 16 0.29782 0.00000 0.70114 0.00104 0.70218 P 17 1.66648 9.99814 3.28874 0.04665 13.33352 ======================================================================= * Total * 1.00000 17.99581 31.90973 0.09446 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90973 ( 99.7179% of 32) Natural Minimal Basis 49.90554 ( 99.8111% of 50) Natural Rydberg Basis 0.09446 ( 0.1889% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72331 0.27669 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 31.72751 ( 99.148% of 32) ================== ============================ Total Lewis 49.72331 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22642 ( 0.453% of 50) Rydberg non-Lewis 0.05027 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27669 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98386) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 -0.4992 0.0144 0.5005 0.0117 -0.0122 0.0100 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 2. (1.98386) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 0.5005 0.0117 -0.4992 0.0144 0.0100 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.56%) 0.7718* C 1 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.4989 0.0092 -0.4989 0.0092 -0.4989 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 0.4992 -0.0144 0.5005 0.0117 -0.0122 -0.0100 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98386) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 -0.5005 -0.0117 -0.4992 0.0144 0.0100 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98386) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 -0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.56%) 0.7718* C 5 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.4989 -0.0092 0.4989 -0.0092 -0.4989 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98386) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 10. (1.98386) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 0.4992 -0.0144 -0.5005 -0.0117 0.0122 -0.0100 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 11. (1.98386) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 -0.5005 -0.0117 0.4992 -0.0144 -0.0100 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.56%) 0.7718* C 9 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.4989 0.0092 0.4989 -0.0092 0.4989 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 13. (1.98386) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 -0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 14. (1.98386) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 -0.4992 0.0144 -0.5005 -0.0117 0.0122 0.0100 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 15. (1.98386) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 0.5005 0.0117 0.4992 -0.0144 -0.0100 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.56%) 0.7718* C 13 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.4989 -0.0092 -0.4989 0.0092 0.4989 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.14%)p 0.59( 36.10%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 0.0106 0.3467 0.0106 0.3467 0.0106 0.3467 0.0959 0.0959 0.0959 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1435 0.0022 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 -0.1047 0.0022 -0.1435 29. (0.00016) RY*( 4) C 1 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 0.0164 -0.4340 0.0164 -0.4340 0.0164 -0.4340 0.2581 0.2581 0.2581 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.76%)d15.28( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.16%)p 1.30( 6.72%)d17.07( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.76%)p 1.40( 6.68%)d18.59( 88.55%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.74( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 -0.1668 -0.0989 37. (0.00007) RY*( 2) H 2 s( 4.56%)p20.93( 95.44%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 -0.0989 -0.1668 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.93( 95.44%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1668 -0.0989 -0.0989 45. (0.00007) RY*( 2) H 4 s( 4.56%)p20.93( 95.44%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.14%)p 0.59( 36.10%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0106 -0.3467 -0.0106 -0.3467 0.0106 0.3467 0.0959 -0.0959 -0.0959 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1435 -0.0022 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 0.1047 0.0022 -0.1435 51. (0.00016) RY*( 4) C 5 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 -0.0164 0.4340 -0.0164 0.4340 0.0164 -0.4340 0.2581 -0.2581 -0.2581 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.18( 6.76%)d15.28( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.16%)p 1.30( 6.72%)d17.07( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.76%)p 1.40( 6.68%)d18.59( 88.55%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.74( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 0.1668 -0.0989 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.93( 95.44%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 0.0989 -0.1668 63. (0.00007) RY*( 2) H 7 s( 4.56%)p20.93( 95.44%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1668 0.0989 -0.0989 67. (0.00007) RY*( 2) H 8 s( 4.56%)p20.93( 95.44%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.14%)p 0.59( 36.10%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 0.0106 0.3467 -0.0106 -0.3467 -0.0106 -0.3467 -0.0959 -0.0959 0.0959 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1435 -0.0022 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 0.1047 -0.0022 0.1435 73. (0.00016) RY*( 4) C 9 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 0.0164 -0.4340 -0.0164 0.4340 -0.0164 0.4340 -0.2581 -0.2581 0.2581 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.73%)p 1.18( 6.76%)d15.28( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.16%)p 1.30( 6.72%)d17.07( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.76%)p 1.40( 6.68%)d18.59( 88.55%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.74( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1668 0.0989 0.0989 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.93( 95.44%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 0.1668 0.0989 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.93( 95.44%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 0.0989 0.1668 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.93( 95.44%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.14%)p 0.59( 36.10%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0106 -0.3467 0.0106 0.3467 -0.0106 -0.3467 -0.0959 0.0959 -0.0959 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1435 0.0022 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 -0.1047 -0.0022 0.1435 95. (0.00016) RY*( 4) C 13 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 -0.0164 0.4340 0.0164 -0.4340 -0.0164 0.4340 -0.2581 0.2581 -0.2581 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.73%)p 1.18( 6.76%)d15.28( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.16%)p 1.30( 6.72%)d17.07( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.76%)p 1.40( 6.68%)d18.59( 88.55%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.77( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.74( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1668 -0.0989 0.0989 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.93( 95.44%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 -0.1668 0.0989 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.93( 95.44%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 -0.0989 0.1668 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.93( 95.44%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00545) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.26( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1221 0.9868 0.0000 0.0000 0.0000 0.0000 115. (0.00545) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.26( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1221 0.0000 0.0000 0.0000 0.0000 0.9868 0.0000 0.0000 0.0000 116. (0.00545) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.26( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9868 0.0000 0.0000 117. (0.00448) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.1216 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1216 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.1216 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 0.4992 -0.0144 -0.5005 -0.0117 0.0122 -0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 -0.5005 -0.0117 0.4992 -0.0144 -0.0100 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 -0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.44%) 0.6359* C 1 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.4989 -0.0092 0.4989 -0.0092 0.4989 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 -0.4992 0.0144 -0.5005 -0.0117 0.0122 0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 0.5005 0.0117 0.4992 -0.0144 -0.0100 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.44%) 0.6359* C 5 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.4989 0.0092 -0.4989 0.0092 0.4989 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 -0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 -0.4992 0.0144 0.5005 0.0117 -0.0122 0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 0.5005 0.0117 -0.4992 0.0144 0.0100 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.44%) 0.6359* C 9 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.4989 -0.0092 -0.4989 0.0092 -0.4989 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 0.4992 -0.0144 0.5005 0.0117 -0.0122 -0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 -0.5005 -0.0117 -0.4992 0.0144 0.0100 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.44%) 0.6359* C 13 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.4989 0.0092 0.4989 -0.0092 -0.4989 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 315.5 54.0 316.6 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 124.8 45.0 123.8 45.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 134.5 54.0 133.4 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 225.5 126.0 226.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 44.5 126.0 43.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 315.0 56.2 315.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 125.5 45.5 126.0 46.6 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 224.5 126.0 223.4 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 55.2 135.0 56.2 135.0 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - 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 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /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 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.71 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98386 -0.69145 139(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69145 131(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69145 135(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78597 131(g),135(g),139(g),129(v) 132(v),137(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69145 135(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69145 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69145 139(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78597 127(g),135(g),139(g),125(v) 133(v),136(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69145 127(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69145 131(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69145 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78597 127(g),131(g),139(g),126(v) 128(v),138(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69145 131(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69145 127(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69145 135(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78597 127(g),131(g),135(g),124(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25531 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25531 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25531 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25531 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49202 22. CR ( 2) P 17 1.99865 -7.46610 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96023 24. CR ( 4) P 17 1.99983 -4.96023 25. CR ( 5) P 17 1.99983 -4.96023 26. RY*( 1) C 1 0.00114 0.96543 27. RY*( 2) C 1 0.00094 0.65369 28. RY*( 3) C 1 0.00094 0.65369 29. RY*( 4) C 1 0.00016 0.83856 30. RY*( 5) C 1 0.00001 4.05520 31. RY*( 6) C 1 0.00001 2.03297 32. RY*( 7) C 1 0.00001 2.04843 33. RY*( 8) C 1 0.00001 2.05960 34. RY*( 9) C 1 0.00001 1.74770 35. RY*( 10) C 1 0.00001 1.74767 36. RY*( 1) H 2 0.00059 0.56844 37. RY*( 2) H 2 0.00007 2.06285 38. RY*( 3) H 2 0.00005 2.14034 39. RY*( 4) H 2 0.00000 2.81554 40. RY*( 1) H 3 0.00059 0.56844 41. RY*( 2) H 3 0.00007 2.06285 42. RY*( 3) H 3 0.00005 2.14034 43. RY*( 4) H 3 0.00000 2.81554 44. RY*( 1) H 4 0.00059 0.56844 45. RY*( 2) H 4 0.00007 2.06285 46. RY*( 3) H 4 0.00005 2.14034 47. RY*( 4) H 4 0.00000 2.81554 48. RY*( 1) C 5 0.00114 0.96543 49. RY*( 2) C 5 0.00094 0.65369 50. RY*( 3) C 5 0.00094 0.65369 51. RY*( 4) C 5 0.00016 0.83856 52. RY*( 5) C 5 0.00001 4.05520 53. RY*( 6) C 5 0.00001 2.03297 54. RY*( 7) C 5 0.00001 2.04843 55. RY*( 8) C 5 0.00001 2.05960 56. RY*( 9) C 5 0.00001 1.74770 57. RY*( 10) C 5 0.00001 1.74767 58. RY*( 1) H 6 0.00059 0.56844 59. RY*( 2) H 6 0.00007 2.06285 60. RY*( 3) H 6 0.00005 2.14034 61. RY*( 4) H 6 0.00000 2.81554 62. RY*( 1) H 7 0.00059 0.56844 63. RY*( 2) H 7 0.00007 2.06285 64. RY*( 3) H 7 0.00005 2.14034 65. RY*( 4) H 7 0.00000 2.81554 66. RY*( 1) H 8 0.00059 0.56844 67. RY*( 2) H 8 0.00007 2.06285 68. RY*( 3) H 8 0.00005 2.14034 69. RY*( 4) H 8 0.00000 2.81554 70. RY*( 1) C 9 0.00114 0.96543 71. RY*( 2) C 9 0.00094 0.65369 72. RY*( 3) C 9 0.00094 0.65369 73. RY*( 4) C 9 0.00016 0.83856 74. RY*( 5) C 9 0.00001 4.05520 75. RY*( 6) C 9 0.00001 2.03297 76. RY*( 7) C 9 0.00001 2.04843 77. RY*( 8) C 9 0.00001 2.05960 78. RY*( 9) C 9 0.00001 1.74770 79. RY*( 10) C 9 0.00001 1.74767 80. RY*( 1) H 10 0.00059 0.56844 81. RY*( 2) H 10 0.00007 2.06285 82. RY*( 3) H 10 0.00005 2.14034 83. RY*( 4) H 10 0.00000 2.81554 84. RY*( 1) H 11 0.00059 0.56844 85. RY*( 2) H 11 0.00007 2.06285 86. RY*( 3) H 11 0.00005 2.14034 87. RY*( 4) H 11 0.00000 2.81554 88. RY*( 1) H 12 0.00059 0.56844 89. RY*( 2) H 12 0.00007 2.06285 90. RY*( 3) H 12 0.00005 2.14034 91. RY*( 4) H 12 0.00000 2.81554 92. RY*( 1) C 13 0.00114 0.96543 93. RY*( 2) C 13 0.00094 0.65369 94. RY*( 3) C 13 0.00094 0.65369 95. RY*( 4) C 13 0.00016 0.83856 96. RY*( 5) C 13 0.00001 4.05520 97. RY*( 6) C 13 0.00001 2.03297 98. RY*( 7) C 13 0.00001 2.04843 99. RY*( 8) C 13 0.00001 2.05960 100. RY*( 9) C 13 0.00001 1.74770 101. RY*( 10) C 13 0.00001 1.74767 102. RY*( 1) H 14 0.00059 0.56844 103. RY*( 2) H 14 0.00007 2.06285 104. RY*( 3) H 14 0.00005 2.14034 105. RY*( 4) H 14 0.00000 2.81554 106. RY*( 1) H 15 0.00059 0.56844 107. RY*( 2) H 15 0.00007 2.06285 108. RY*( 3) H 15 0.00005 2.14034 109. RY*( 4) H 15 0.00000 2.81554 110. RY*( 1) H 16 0.00059 0.56844 111. RY*( 2) H 16 0.00007 2.06285 112. RY*( 3) H 16 0.00005 2.14034 113. RY*( 4) H 16 0.00000 2.81554 114. RY*( 1) P 17 0.00545 0.85478 115. RY*( 2) P 17 0.00545 0.85478 116. RY*( 3) P 17 0.00545 0.85478 117. RY*( 4) P 17 0.00448 0.65118 118. RY*( 5) P 17 0.00448 0.65118 119. RY*( 6) P 17 0.00204 0.50087 120. RY*( 7) P 17 0.00048 0.22990 121. RY*( 8) P 17 0.00048 0.22990 122. RY*( 9) P 17 0.00048 0.22990 123. RY*( 10) P 17 0.00000 3.25227 124. BD*( 1) C 1 - H 2 0.00439 0.27757 125. BD*( 1) C 1 - H 3 0.00439 0.27757 126. BD*( 1) C 1 - H 4 0.00439 0.27757 127. BD*( 1) C 1 - P 17 0.04344 0.03201 128. BD*( 1) C 5 - H 6 0.00439 0.27757 129. BD*( 1) C 5 - H 7 0.00439 0.27757 130. BD*( 1) C 5 - H 8 0.00439 0.27757 131. BD*( 1) C 5 - P 17 0.04344 0.03201 132. BD*( 1) C 9 - H 10 0.00439 0.27757 133. BD*( 1) C 9 - H 11 0.00439 0.27757 134. BD*( 1) C 9 - H 12 0.00439 0.27757 135. BD*( 1) C 9 - P 17 0.04344 0.03201 136. BD*( 1) C 13 - H 14 0.00439 0.27757 137. BD*( 1) C 13 - H 15 0.00439 0.27757 138. BD*( 1) C 13 - H 16 0.00439 0.27757 139. BD*( 1) C 13 - P 17 0.04344 0.03201 ------------------------------- Total Lewis 49.72331 ( 99.4466%) Valence non-Lewis 0.22642 ( 0.4528%) Rydberg non-Lewis 0.05027 ( 0.1005%) ------------------------------- 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 0.0013 0.0025 26.7152 26.7152 26.7152 Low frequencies --- 161.3609 195.7728 195.7728 Diagonal vibrational polarizability: 3.5270561 3.5270561 3.5270561 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 161.3609 195.7727 195.7727 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0155 0.0232 0.0232 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.00 0.01 2 1 0.20 0.00 -0.20 0.01 0.04 -0.02 -0.30 0.00 0.30 3 1 -0.20 0.20 0.00 -0.03 0.03 -0.02 0.28 -0.28 0.02 4 1 0.00 -0.20 0.20 -0.02 0.01 0.00 -0.02 0.28 -0.28 5 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.02 -0.01 6 1 -0.20 0.00 -0.20 0.30 0.00 0.30 0.02 -0.04 0.01 7 1 0.20 -0.20 0.00 -0.28 0.28 0.02 0.00 -0.01 -0.02 8 1 0.00 0.20 0.20 0.02 -0.28 -0.28 0.02 -0.03 -0.03 9 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.02 -0.01 10 1 0.00 0.20 -0.20 0.02 0.28 -0.28 0.02 0.03 -0.03 11 1 0.20 0.00 0.20 0.30 0.00 0.30 0.02 0.04 0.01 12 1 -0.20 -0.20 0.00 -0.28 -0.28 0.02 0.01 0.01 -0.02 13 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.01 14 1 0.00 -0.20 -0.20 -0.02 -0.01 -0.01 -0.02 -0.28 -0.28 15 1 -0.20 0.00 0.20 0.01 -0.04 -0.01 -0.30 0.00 0.30 16 1 0.20 0.20 0.00 -0.03 -0.03 -0.02 0.28 0.28 0.02 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 195.7727 223.1636 223.1636 Red. masses -- 1.0255 2.3421 2.3421 Frc consts -- 0.0232 0.0687 0.0687 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.07 0.14 -0.07 -0.12 0.00 0.12 2 1 0.19 0.00 -0.19 0.00 0.29 0.00 -0.17 0.00 0.17 3 1 -0.21 0.21 0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 4 1 -0.03 -0.21 0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.09 5 6 -0.01 0.00 -0.01 0.07 -0.14 -0.07 0.12 0.00 0.12 6 1 0.18 0.00 0.18 0.00 -0.29 0.00 0.17 0.00 0.17 7 1 -0.21 0.21 -0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 8 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.09 9 6 0.01 0.00 0.01 -0.07 -0.14 0.07 -0.12 0.00 -0.12 10 1 0.03 -0.21 0.22 -0.15 -0.15 0.15 -0.25 0.09 -0.09 11 1 -0.19 0.00 -0.19 0.00 -0.29 0.00 -0.17 0.00 -0.17 12 1 0.22 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.25 13 6 0.01 0.00 -0.01 0.07 0.14 0.07 0.12 0.00 -0.12 14 1 0.03 -0.21 -0.21 0.15 0.15 0.15 0.25 -0.09 -0.09 15 1 -0.18 0.00 0.18 0.00 0.29 0.00 0.17 0.00 -0.17 16 1 0.21 0.21 -0.03 0.15 0.15 0.15 0.09 0.09 -0.25 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 271.1550 271.1550 271.1550 Red. masses -- 2.4783 2.4783 2.4783 Frc consts -- 0.1074 0.1074 0.1074 IR Inten -- 1.7700 1.7700 1.7700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 -0.10 0.03 0.14 0.03 -0.11 0.00 0.11 2 1 0.00 0.25 0.00 0.10 0.28 0.10 -0.18 0.00 0.18 3 1 -0.20 0.06 -0.19 -0.04 0.14 -0.04 -0.04 0.14 0.31 4 1 -0.19 0.06 -0.20 -0.05 0.14 -0.04 -0.31 -0.14 0.04 5 6 -0.10 0.05 0.10 -0.11 0.00 -0.10 0.03 0.14 -0.03 6 1 0.00 0.25 0.01 -0.18 0.01 -0.18 0.10 0.27 -0.10 7 1 -0.20 0.06 0.20 -0.05 0.14 -0.31 -0.04 0.14 0.04 8 1 -0.19 0.06 0.20 -0.32 -0.14 -0.04 -0.04 0.14 0.04 9 6 0.10 0.05 -0.10 -0.10 0.00 -0.11 0.03 -0.14 -0.03 10 1 0.20 0.06 -0.20 -0.31 0.14 -0.05 -0.04 -0.14 0.04 11 1 0.01 0.25 0.00 -0.18 0.00 -0.18 0.10 -0.27 -0.10 12 1 0.20 0.06 -0.19 -0.04 -0.14 -0.32 -0.04 -0.14 0.04 13 6 0.10 0.05 0.10 0.03 -0.14 0.03 -0.11 0.00 0.11 14 1 0.19 0.06 0.20 -0.04 -0.14 -0.04 -0.31 0.14 0.04 15 1 0.00 0.26 0.00 0.10 -0.27 0.10 -0.18 0.00 0.18 16 1 0.20 0.06 0.19 -0.04 -0.14 -0.04 -0.04 -0.14 0.31 17 15 0.00 -0.13 0.00 0.09 0.00 0.09 0.09 0.00 -0.09 10 11 12 A1 T2 T2 Frequencies -- 613.9164 755.7908 755.7908 Red. masses -- 3.9119 3.5944 3.5944 Frc consts -- 0.8687 1.2097 1.2097 IR Inten -- 0.0000 4.2872 4.2872 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 -0.08 -0.02 -0.08 0.17 0.19 0.17 2 1 0.14 0.14 0.14 -0.20 -0.26 -0.20 0.14 0.12 0.14 3 1 0.14 0.14 0.14 0.06 -0.04 0.04 0.22 0.18 0.21 4 1 0.14 0.14 0.14 0.04 -0.04 0.06 0.22 0.19 0.23 5 6 -0.15 -0.15 0.15 -0.13 -0.07 0.11 0.01 0.03 -0.08 6 1 -0.14 -0.14 0.14 -0.20 -0.27 0.24 0.13 0.09 -0.01 7 1 -0.14 -0.14 0.14 -0.03 -0.14 0.08 -0.08 -0.11 0.16 8 1 -0.14 -0.14 0.14 0.03 -0.05 -0.02 0.19 0.19 -0.10 9 6 0.15 -0.15 -0.15 0.11 -0.07 -0.13 -0.07 0.02 0.00 10 1 0.14 -0.14 -0.14 0.08 -0.14 -0.03 0.18 -0.13 -0.10 11 1 0.14 -0.14 -0.14 0.24 -0.27 -0.20 0.00 0.08 0.13 12 1 0.14 -0.14 -0.14 -0.02 -0.05 0.03 -0.08 0.17 0.17 13 6 -0.15 0.15 -0.15 0.16 -0.12 0.16 0.10 -0.15 0.10 14 1 -0.14 0.14 -0.14 0.09 -0.14 0.07 0.21 -0.13 0.22 15 1 -0.14 0.14 -0.14 0.24 -0.28 0.24 0.00 0.05 0.00 16 1 -0.14 0.14 -0.14 0.07 -0.14 0.09 0.22 -0.12 0.19 17 15 0.00 0.00 0.00 -0.04 0.17 -0.04 -0.13 -0.05 -0.12 13 14 15 T2 T1 T1 Frequencies -- 755.7908 823.9177 823.9177 Red. masses -- 3.5944 1.1711 1.1711 Frc consts -- 1.2097 0.4684 0.4684 IR Inten -- 4.2872 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 -0.04 0.04 0.00 0.00 -0.05 0.04 2 1 0.06 -0.01 -0.07 -0.10 -0.23 -0.20 0.21 0.25 0.12 3 1 -0.10 -0.17 -0.19 0.10 -0.11 -0.01 -0.21 -0.10 -0.24 4 1 0.18 0.15 0.08 0.24 0.11 0.20 -0.01 0.10 -0.12 5 6 0.14 0.18 -0.14 0.04 -0.05 0.00 0.00 -0.04 -0.04 6 1 0.07 0.03 -0.07 0.12 0.25 -0.21 0.20 0.23 -0.09 7 1 0.23 0.17 -0.22 -0.12 0.10 0.01 -0.20 -0.12 0.24 8 1 0.21 0.16 -0.23 -0.24 -0.10 0.21 0.02 0.11 0.09 9 6 0.15 -0.18 -0.14 0.04 0.05 0.00 0.00 0.04 -0.04 10 1 0.21 -0.16 -0.23 -0.24 0.10 0.21 0.01 -0.11 0.10 11 1 0.07 -0.04 -0.08 0.12 -0.25 -0.21 0.20 -0.23 -0.10 12 1 0.23 -0.17 -0.22 -0.12 -0.10 0.01 -0.20 0.11 0.24 13 6 -0.04 0.01 0.03 -0.04 -0.04 0.00 0.00 0.05 0.04 14 1 0.18 -0.15 0.08 0.24 -0.11 0.20 -0.02 -0.10 -0.12 15 1 0.07 0.00 -0.06 -0.09 0.23 -0.20 0.21 -0.25 0.12 16 1 -0.10 0.16 -0.19 0.09 0.11 -0.01 -0.21 0.10 -0.24 17 15 -0.12 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.9177 973.4429 973.4429 Red. masses -- 1.1711 1.2985 1.2985 Frc consts -- 0.4684 0.7250 0.7250 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.04 0.06 0.00 -0.06 -0.03 0.07 -0.03 2 1 -0.10 0.00 0.11 -0.10 0.00 0.10 -0.19 -0.26 -0.19 3 1 0.10 0.21 0.24 0.12 0.22 0.23 0.18 0.01 0.13 4 1 -0.24 -0.21 -0.11 -0.23 -0.22 -0.12 0.13 0.01 0.18 5 6 0.04 0.00 0.04 -0.06 0.00 -0.06 0.03 -0.07 -0.03 6 1 -0.10 0.00 -0.11 0.10 0.00 0.10 0.19 0.26 -0.19 7 1 0.11 0.20 -0.24 -0.12 -0.22 0.23 -0.18 -0.01 0.13 8 1 -0.24 -0.20 0.11 0.23 0.22 -0.12 -0.13 -0.01 0.18 9 6 -0.04 0.00 -0.04 0.06 0.00 0.06 -0.03 -0.07 0.03 10 1 0.24 -0.21 -0.11 -0.23 0.22 0.12 0.13 -0.01 -0.18 11 1 0.11 0.00 0.11 -0.10 0.00 -0.10 -0.19 0.26 0.19 12 1 -0.11 0.21 0.24 0.12 -0.22 -0.23 0.18 -0.01 -0.13 13 6 -0.04 0.00 0.04 -0.06 0.00 0.06 0.03 0.07 0.03 14 1 0.24 -0.21 0.10 0.23 -0.22 0.12 -0.13 0.01 -0.18 15 1 0.11 0.00 -0.10 0.10 0.00 -0.10 0.19 -0.26 0.19 16 1 -0.11 0.21 -0.24 -0.12 0.22 -0.23 -0.18 0.01 -0.13 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.2782 1013.2782 1013.2782 Red. masses -- 1.5920 1.5920 1.5920 Frc consts -- 0.9631 0.9631 0.9631 IR Inten -- 77.6960 77.6960 77.6960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.07 -0.04 0.08 -0.01 0.04 -0.03 0.04 2 1 0.17 0.04 -0.11 -0.15 -0.24 -0.20 0.14 0.19 0.14 3 1 -0.16 -0.26 -0.29 0.19 -0.04 0.10 -0.10 0.03 -0.05 4 1 0.24 0.26 0.09 0.20 0.05 0.23 -0.05 0.03 -0.10 5 6 -0.03 0.02 0.04 -0.03 0.08 0.02 0.07 0.01 0.07 6 1 -0.12 -0.16 0.12 -0.18 -0.26 0.20 -0.15 -0.02 -0.13 7 1 0.07 -0.03 -0.03 0.22 -0.01 -0.14 0.14 0.27 -0.28 8 1 0.03 -0.03 -0.07 0.17 0.02 -0.23 -0.26 -0.27 0.11 9 6 -0.04 -0.05 0.04 0.01 0.07 -0.02 0.07 0.01 0.07 10 1 0.08 0.03 -0.15 -0.12 0.00 0.18 -0.28 0.27 0.14 11 1 -0.18 0.25 0.18 0.15 -0.19 -0.13 -0.13 -0.02 -0.15 12 1 0.15 0.02 -0.09 -0.19 0.03 0.15 0.11 -0.27 -0.26 13 6 -0.07 -0.01 0.07 0.01 0.07 0.03 0.04 0.04 0.04 14 1 0.29 -0.26 0.16 -0.09 -0.04 -0.17 -0.07 -0.03 -0.13 15 1 0.11 0.04 -0.17 0.18 -0.21 0.13 0.17 -0.22 0.16 16 1 -0.09 0.26 -0.24 -0.22 0.06 -0.19 -0.13 -0.03 -0.07 17 15 0.07 0.02 -0.07 0.02 -0.09 -0.01 -0.07 -0.01 -0.07 22 23 24 T2 T2 T2 Frequencies -- 1361.9029 1361.9029 1361.9029 Red. masses -- 1.2052 1.2052 1.2052 Frc consts -- 1.3171 1.3171 1.3171 IR Inten -- 20.9285 20.9285 20.9285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.06 0.00 0.00 0.00 0.03 0.03 0.03 2 1 0.17 0.38 0.16 -0.02 -0.01 0.01 -0.07 -0.18 -0.09 3 1 0.17 0.16 0.38 0.00 0.00 -0.01 -0.06 -0.09 -0.18 4 1 0.38 0.16 0.17 -0.01 -0.02 0.01 -0.18 -0.09 -0.07 5 6 -0.02 -0.02 0.01 0.06 0.06 -0.06 0.01 0.02 -0.01 6 1 0.06 0.10 -0.03 -0.17 -0.40 0.18 -0.04 -0.09 0.05 7 1 0.05 0.03 -0.10 -0.17 -0.17 0.40 -0.03 -0.06 0.10 8 1 0.10 0.05 -0.03 -0.40 -0.17 0.18 -0.10 -0.05 0.03 9 6 0.00 0.00 0.00 0.04 -0.03 -0.04 -0.05 0.06 0.05 10 1 0.00 -0.01 0.00 -0.23 0.09 0.12 0.35 -0.16 -0.14 11 1 0.02 -0.01 0.02 -0.10 0.24 0.10 0.16 -0.35 -0.15 12 1 0.01 0.01 -0.01 -0.11 0.09 0.23 0.14 -0.16 -0.35 13 6 -0.05 0.04 -0.05 -0.02 0.03 -0.03 -0.04 0.05 -0.04 14 1 0.28 -0.12 0.13 0.16 -0.06 0.07 0.27 -0.13 0.10 15 1 0.13 -0.29 0.12 0.05 -0.15 0.08 0.12 -0.27 0.11 16 1 0.14 -0.11 0.29 0.06 -0.08 0.15 0.11 -0.12 0.27 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1389.0716 1454.3055 1454.3055 Red. masses -- 1.1843 1.0489 1.0489 Frc consts -- 1.3463 1.3071 1.3071 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.04 -0.02 0.01 0.01 -0.01 0.03 -0.02 2 1 -0.11 -0.24 -0.11 0.19 0.06 -0.15 0.02 0.19 0.13 3 1 -0.11 -0.11 -0.24 0.19 -0.14 0.07 0.18 -0.28 -0.13 4 1 -0.24 -0.11 -0.11 -0.12 -0.04 -0.05 -0.06 -0.31 0.26 5 6 -0.04 -0.04 0.04 0.02 -0.03 -0.01 0.01 0.01 0.02 6 1 0.11 0.24 -0.11 -0.13 -0.19 0.02 -0.15 0.06 -0.20 7 1 0.11 0.11 -0.24 -0.26 0.31 -0.07 -0.06 -0.04 0.13 8 1 0.24 0.11 -0.11 0.13 0.28 0.18 0.07 -0.14 -0.19 9 6 0.04 -0.04 -0.04 0.02 0.03 -0.01 0.01 -0.01 0.02 10 1 -0.24 0.11 0.11 0.12 -0.28 0.19 0.06 0.14 -0.19 11 1 -0.11 0.24 0.11 -0.12 0.19 0.02 -0.15 -0.06 -0.19 12 1 -0.11 0.11 0.24 -0.26 -0.31 -0.07 -0.05 0.04 0.12 13 6 -0.04 0.04 -0.04 -0.02 -0.01 0.01 -0.01 -0.03 -0.02 14 1 0.24 -0.11 0.11 -0.13 0.04 -0.05 -0.07 0.31 0.26 15 1 0.11 -0.24 0.11 0.20 -0.06 -0.15 0.02 -0.19 0.12 16 1 0.11 -0.11 0.24 0.19 0.14 0.07 0.19 0.28 -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 -- 1454.3055 1461.7661 1461.7661 Red. masses -- 1.0489 1.0432 1.0432 Frc consts -- 1.3071 1.3133 1.3133 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.02 0.00 0.02 0.01 -0.02 0.01 2 1 0.26 0.00 -0.26 0.26 0.00 -0.25 -0.06 -0.17 -0.07 3 1 0.19 -0.08 0.14 0.19 -0.07 0.14 -0.19 0.25 0.08 4 1 -0.14 0.07 -0.18 -0.14 0.07 -0.18 0.08 0.25 -0.19 5 6 -0.02 0.00 -0.02 0.02 0.00 0.02 -0.01 0.02 0.01 6 1 0.25 0.00 0.25 -0.26 0.00 -0.25 0.06 0.17 -0.07 7 1 0.18 -0.07 -0.14 -0.19 0.07 0.14 0.19 -0.25 0.08 8 1 -0.14 0.08 0.18 0.14 -0.07 -0.18 -0.08 -0.25 -0.19 9 6 0.02 0.00 0.02 -0.02 0.00 -0.02 0.01 0.02 -0.01 10 1 0.14 0.07 -0.18 -0.14 -0.07 0.18 0.08 -0.25 0.19 11 1 -0.26 0.00 -0.26 0.26 0.00 0.25 -0.06 0.17 0.07 12 1 -0.19 -0.08 0.14 0.19 0.07 -0.14 -0.19 -0.25 -0.08 13 6 0.02 0.00 -0.02 0.02 0.00 -0.02 -0.01 -0.02 -0.01 14 1 0.14 0.08 0.19 0.14 0.07 0.18 -0.08 0.25 0.19 15 1 -0.25 0.00 0.26 -0.26 0.00 0.25 0.06 -0.17 0.07 16 1 -0.18 -0.07 -0.14 -0.19 -0.07 -0.14 0.19 0.25 -0.08 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.2281 1481.2281 1481.2281 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3457 1.3457 1.3457 IR Inten -- 25.5263 25.5263 25.5263 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.02 -0.01 0.01 -0.02 0.01 2 1 -0.31 0.00 0.31 0.04 0.12 0.06 -0.08 -0.17 -0.07 3 1 -0.23 0.08 -0.18 0.13 -0.20 -0.09 -0.18 0.24 0.07 4 1 0.19 -0.08 0.23 -0.07 -0.20 0.14 0.07 0.23 -0.17 5 6 0.01 -0.02 0.00 -0.02 0.00 -0.02 0.01 -0.02 -0.01 6 1 -0.06 -0.11 0.03 0.31 0.01 0.30 -0.05 -0.18 0.10 7 1 -0.13 0.18 -0.07 0.24 -0.09 -0.18 -0.17 0.25 -0.09 8 1 0.08 0.18 0.11 -0.18 0.07 0.22 0.06 0.26 0.20 9 6 0.01 0.02 0.00 -0.02 0.00 -0.02 -0.01 -0.02 0.01 10 1 0.08 -0.18 0.12 -0.17 -0.10 0.25 -0.09 0.24 -0.17 11 1 -0.06 0.11 0.03 0.30 0.02 0.31 0.09 -0.18 -0.05 12 1 -0.13 -0.19 -0.07 0.21 0.05 -0.19 0.20 0.25 0.06 13 6 0.02 0.00 -0.02 0.00 -0.02 0.00 -0.01 -0.02 -0.01 14 1 0.19 0.07 0.22 -0.06 0.17 0.12 -0.08 0.26 0.20 15 1 -0.31 0.01 0.30 0.03 -0.10 0.05 0.07 -0.19 0.08 16 1 -0.24 -0.09 -0.18 0.10 0.16 -0.08 0.19 0.26 -0.08 17 15 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 34 35 36 T2 T2 T2 Frequencies -- 3063.1929 3063.1929 3063.1929 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7113 5.7113 5.7113 IR Inten -- 4.8774 4.8774 4.8774 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.02 -0.02 -0.02 0.00 0.00 0.00 2 1 -0.18 0.18 -0.18 0.22 -0.23 0.22 0.01 -0.01 0.01 3 1 -0.17 -0.17 0.18 0.23 0.23 -0.23 0.01 0.01 -0.01 4 1 0.18 -0.17 -0.17 -0.23 0.23 0.23 0.00 0.00 0.00 5 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.02 0.02 -0.02 6 1 -0.18 0.18 0.18 -0.01 0.01 0.01 -0.22 0.23 0.22 7 1 -0.17 -0.17 -0.18 -0.01 -0.01 -0.01 -0.23 -0.23 -0.23 8 1 0.18 -0.17 0.17 0.01 -0.01 0.01 0.23 -0.23 0.23 9 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 10 1 -0.16 -0.15 -0.15 -0.01 -0.01 -0.01 0.25 0.24 0.24 11 1 0.16 0.16 -0.16 0.01 0.01 -0.01 -0.24 -0.24 0.24 12 1 0.15 -0.15 0.16 0.00 0.00 0.00 -0.24 0.24 -0.25 13 6 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 14 1 -0.16 -0.15 0.15 -0.25 -0.24 0.24 0.01 0.01 -0.01 15 1 0.16 0.16 0.16 0.24 0.24 0.24 -0.01 -0.01 -0.01 16 1 0.15 -0.15 -0.16 0.24 -0.24 -0.25 -0.01 0.00 0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3065.3069 3156.4946 3156.4946 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7203 6.4914 6.4914 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.03 0.00 -0.03 -0.02 0.04 -0.02 2 1 -0.17 0.17 -0.17 0.01 0.00 -0.01 0.24 -0.23 0.24 3 1 -0.17 -0.17 0.17 -0.20 -0.21 0.20 -0.12 -0.11 0.12 4 1 0.17 -0.17 -0.17 -0.20 0.21 0.20 0.12 -0.11 -0.12 5 6 -0.01 -0.01 0.01 -0.03 0.00 -0.03 0.02 -0.04 -0.02 6 1 0.17 -0.17 -0.17 -0.01 0.00 -0.01 -0.24 0.23 0.24 7 1 0.17 0.17 0.17 0.20 0.21 0.20 0.12 0.11 0.12 8 1 -0.17 0.17 -0.17 0.20 -0.21 0.20 -0.12 0.11 -0.12 9 6 0.01 -0.01 -0.01 0.03 0.00 0.03 -0.02 -0.04 0.02 10 1 0.17 0.17 0.17 -0.20 -0.21 -0.20 0.12 0.11 0.12 11 1 -0.17 -0.17 0.17 0.01 0.00 0.01 0.24 0.23 -0.24 12 1 -0.17 0.17 -0.17 -0.20 0.21 -0.20 -0.12 0.11 -0.12 13 6 -0.01 0.01 -0.01 -0.03 0.00 0.03 0.02 0.04 0.02 14 1 -0.17 -0.17 0.17 0.20 0.21 -0.20 -0.12 -0.11 0.12 15 1 0.17 0.17 0.17 -0.01 0.00 0.01 -0.24 -0.23 -0.24 16 1 0.17 -0.17 -0.17 0.20 -0.21 -0.20 0.12 -0.11 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3156.9874 3156.9874 3156.9874 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4814 6.4814 6.4814 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.01 0.01 0.02 -0.03 0.03 0.00 -0.03 2 1 -0.24 0.24 -0.25 0.16 -0.15 0.15 0.00 0.00 -0.01 3 1 0.05 0.04 -0.05 -0.20 -0.20 0.20 -0.20 -0.21 0.20 4 1 -0.19 0.19 0.20 -0.05 0.05 0.04 -0.20 0.21 0.20 5 6 -0.03 0.02 -0.01 -0.01 0.04 0.03 0.03 0.00 0.03 6 1 0.15 -0.15 -0.16 0.25 -0.24 -0.24 0.01 0.00 0.01 7 1 0.04 0.05 0.05 -0.20 -0.20 -0.20 -0.20 -0.21 -0.20 8 1 0.20 -0.20 0.20 0.04 -0.04 0.05 -0.20 0.21 -0.20 9 6 -0.03 -0.02 -0.01 -0.01 -0.04 0.03 -0.03 0.00 -0.03 10 1 0.19 0.20 0.20 0.05 0.04 0.05 0.20 0.21 0.20 11 1 0.15 0.15 -0.16 0.25 0.24 -0.24 -0.01 0.00 -0.01 12 1 0.04 -0.05 0.04 -0.20 0.19 -0.19 0.20 -0.21 0.20 13 6 0.03 0.04 0.01 0.01 -0.02 -0.03 -0.03 0.00 0.03 14 1 -0.20 -0.20 0.20 -0.04 -0.05 0.04 0.20 0.21 -0.20 15 1 -0.24 -0.24 -0.25 0.16 0.15 0.15 -0.01 0.00 0.00 16 1 0.05 -0.04 -0.04 -0.20 0.20 0.19 0.20 -0.21 -0.20 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3158.9570 3158.9570 3158.9570 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4943 6.4943 6.4943 IR Inten -- 3.7180 3.7180 3.7180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.04 0.00 0.03 -0.02 -0.02 0.04 -0.02 2 1 0.04 -0.04 0.05 0.17 -0.16 0.17 0.23 -0.23 0.23 3 1 0.22 0.23 -0.22 -0.15 -0.15 0.15 -0.12 -0.11 0.11 4 1 0.25 -0.26 -0.26 0.01 0.00 -0.01 0.12 -0.12 -0.13 5 6 -0.02 0.03 0.00 -0.04 -0.01 -0.04 -0.02 0.04 0.02 6 1 0.16 -0.15 -0.16 -0.05 0.04 0.04 0.24 -0.23 -0.24 7 1 -0.01 0.00 -0.01 0.26 0.26 0.26 -0.13 -0.12 -0.12 8 1 0.14 -0.14 0.15 0.21 -0.22 0.22 0.12 -0.12 0.13 9 6 -0.02 -0.03 0.00 -0.03 0.01 -0.04 0.02 0.04 -0.02 10 1 0.15 0.15 0.15 0.21 0.22 0.21 -0.12 -0.12 -0.13 11 1 0.17 0.16 -0.17 -0.06 -0.05 0.04 -0.23 -0.22 0.23 12 1 -0.01 0.01 -0.01 0.26 -0.27 0.26 0.12 -0.11 0.11 13 6 -0.04 -0.01 0.03 0.00 -0.03 -0.02 0.02 0.04 0.02 14 1 0.26 0.27 -0.26 0.01 0.00 -0.01 -0.11 -0.11 0.12 15 1 0.05 0.05 0.06 0.16 0.16 0.16 -0.24 -0.23 -0.23 16 1 0.21 -0.22 -0.21 -0.15 0.14 0.14 0.13 -0.12 -0.12 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 -- 545.61496 545.61496 545.61496 X 0.00000 0.78087 -0.62470 Y 0.00000 0.62470 0.78087 Z 1.00000 0.00000 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) 0.15875 0.15875 0.15875 Rotational constants (GHZ): 3.30772 3.30772 3.30772 Zero-point vibrational energy 401160.8 (Joules/Mol) 95.87974 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.16 281.67 281.67 281.67 321.08 (Kelvin) 321.08 390.13 390.13 390.13 883.29 1087.41 1087.41 1087.41 1185.43 1185.43 1185.43 1400.57 1400.57 1457.88 1457.88 1457.88 1959.47 1959.47 1959.47 1998.56 2092.42 2092.42 2092.42 2103.15 2103.15 2131.15 2131.15 2131.15 4407.25 4407.25 4407.25 4410.29 4541.49 4541.49 4542.20 4542.20 4542.20 4545.03 4545.03 4545.03 Zero-point correction= 0.152794 (Hartree/Particle) Thermal correction to Energy= 0.161286 Thermal correction to Enthalpy= 0.162230 Thermal correction to Gibbs Free Energy= 0.123663 Sum of electronic and zero-point Energies= -500.674236 Sum of electronic and thermal Energies= -500.665744 Sum of electronic and thermal Enthalpies= -500.664800 Sum of electronic and thermal Free Energies= -500.703367 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.208 30.248 81.170 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.650 Vibrational 99.431 24.286 20.081 Vibration 1 0.622 1.890 2.534 Vibration 2 0.636 1.846 2.172 Vibration 3 0.636 1.846 2.172 Vibration 4 0.636 1.846 2.172 Vibration 5 0.649 1.806 1.933 Vibration 6 0.649 1.806 1.933 Vibration 7 0.675 1.726 1.589 Vibration 8 0.675 1.726 1.589 Vibration 9 0.675 1.726 1.589 Vibration 10 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.131489D-56 -56.881111 -130.973599 Total V=0 0.250694D+14 13.399143 30.852667 Vib (Bot) 0.320179D-68 -68.494607 -157.714661 Vib (Bot) 1 0.125235D+01 0.097726 0.225023 Vib (Bot) 2 0.102013D+01 0.008658 0.019935 Vib (Bot) 3 0.102013D+01 0.008658 0.019935 Vib (Bot) 4 0.102013D+01 0.008658 0.019935 Vib (Bot) 5 0.885179D+00 -0.052969 -0.121965 Vib (Bot) 6 0.885179D+00 -0.052969 -0.121965 Vib (Bot) 7 0.712314D+00 -0.147328 -0.339236 Vib (Bot) 8 0.712314D+00 -0.147328 -0.339236 Vib (Bot) 9 0.712314D+00 -0.147328 -0.339236 Vib (Bot) 10 0.239738D+00 -0.620264 -1.428211 Vib (V=0) 0.610446D+02 1.785647 4.111604 Vib (V=0) 1 0.184848D+01 0.266814 0.614361 Vib (V=0) 2 0.163608D+01 0.213804 0.492302 Vib (V=0) 3 0.163608D+01 0.213804 0.492302 Vib (V=0) 4 0.163608D+01 0.213804 0.492302 Vib (V=0) 5 0.151663D+01 0.180881 0.416493 Vib (V=0) 6 0.151663D+01 0.180881 0.416493 Vib (V=0) 7 0.137028D+01 0.136810 0.315017 Vib (V=0) 8 0.137028D+01 0.136810 0.315017 Vib (V=0) 9 0.137028D+01 0.136810 0.315017 Vib (V=0) 10 0.105450D+01 0.023048 0.053070 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120225D+05 4.079995 9.394535 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046217 -0.000046217 -0.000046217 2 1 -0.000029132 0.000011934 -0.000029132 3 1 -0.000029132 -0.000029132 0.000011934 4 1 0.000011934 -0.000029132 -0.000029132 5 6 0.000046217 0.000046217 -0.000046217 6 1 0.000029132 -0.000011934 -0.000029132 7 1 0.000029132 0.000029132 0.000011934 8 1 -0.000011934 0.000029132 -0.000029132 9 6 -0.000046217 0.000046217 0.000046217 10 1 0.000011934 0.000029132 0.000029132 11 1 -0.000029132 -0.000011934 0.000029132 12 1 -0.000029132 0.000029132 -0.000011934 13 6 0.000046217 -0.000046217 0.000046217 14 1 -0.000011934 -0.000029132 0.000029132 15 1 0.000029132 0.000011934 0.000029132 16 1 0.000029132 -0.000029132 -0.000011934 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046217 RMS 0.000030586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00099 0.00153 0.00153 0.00153 0.00424 Eigenvalues --- 0.00424 0.00725 0.00725 0.00725 0.03885 Eigenvalues --- 0.03885 0.03885 0.03918 0.05245 0.05245 Eigenvalues --- 0.05245 0.06197 0.06197 0.09892 0.09892 Eigenvalues --- 0.09892 0.10178 0.10178 0.10178 0.11147 Eigenvalues --- 0.11147 0.16001 0.16001 0.16001 0.20335 Eigenvalues --- 0.35766 0.35766 0.35766 0.56659 0.64962 Eigenvalues --- 0.64962 0.64962 0.72698 0.72698 0.72698 Eigenvalues --- 0.83508 0.83508 0.83508 0.86485 0.86485 Angle between quadratic step and forces= 40.49 degrees. ClnCor: largest displacement from symmetrization is 6.75D-11 for atom 14. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.85D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.98214 -0.00005 0.00000 -0.00042 -0.00042 1.98172 Y1 1.98214 -0.00005 0.00000 -0.00042 -0.00042 1.98172 Z1 1.98214 -0.00005 0.00000 -0.00042 -0.00042 1.98172 X2 3.18175 -0.00003 0.00000 -0.00051 -0.00051 3.18125 Y2 0.80285 0.00001 0.00000 -0.00040 -0.00040 0.80245 Z2 3.18175 -0.00003 0.00000 -0.00051 -0.00051 3.18125 X3 3.18175 -0.00003 0.00000 -0.00051 -0.00051 3.18125 Y3 3.18175 -0.00003 0.00000 -0.00051 -0.00051 3.18125 Z3 0.80285 0.00001 0.00000 -0.00040 -0.00040 0.80245 X4 0.80285 0.00001 0.00000 -0.00040 -0.00040 0.80245 Y4 3.18175 -0.00003 0.00000 -0.00051 -0.00051 3.18125 Z4 3.18175 -0.00003 0.00000 -0.00051 -0.00051 3.18125 X5 -1.98214 0.00005 0.00000 0.00042 0.00042 -1.98172 Y5 -1.98214 0.00005 0.00000 0.00042 0.00042 -1.98172 Z5 1.98214 -0.00005 0.00000 -0.00042 -0.00042 1.98172 X6 -3.18175 0.00003 0.00000 0.00051 0.00051 -3.18125 Y6 -0.80285 -0.00001 0.00000 0.00040 0.00040 -0.80245 Z6 3.18175 -0.00003 0.00000 -0.00051 -0.00051 3.18125 X7 -3.18175 0.00003 0.00000 0.00051 0.00051 -3.18125 Y7 -3.18175 0.00003 0.00000 0.00051 0.00051 -3.18125 Z7 0.80285 0.00001 0.00000 -0.00040 -0.00040 0.80245 X8 -0.80285 -0.00001 0.00000 0.00040 0.00040 -0.80245 Y8 -3.18175 0.00003 0.00000 0.00051 0.00051 -3.18125 Z8 3.18175 -0.00003 0.00000 -0.00051 -0.00051 3.18125 X9 1.98214 -0.00005 0.00000 -0.00042 -0.00042 1.98172 Y9 -1.98214 0.00005 0.00000 0.00042 0.00042 -1.98172 Z9 -1.98214 0.00005 0.00000 0.00042 0.00042 -1.98172 X10 0.80285 0.00001 0.00000 -0.00040 -0.00040 0.80245 Y10 -3.18175 0.00003 0.00000 0.00051 0.00051 -3.18125 Z10 -3.18175 0.00003 0.00000 0.00051 0.00051 -3.18125 X11 3.18175 -0.00003 0.00000 -0.00051 -0.00051 3.18125 Y11 -0.80285 -0.00001 0.00000 0.00040 0.00040 -0.80245 Z11 -3.18175 0.00003 0.00000 0.00051 0.00051 -3.18125 X12 3.18175 -0.00003 0.00000 -0.00051 -0.00051 3.18125 Y12 -3.18175 0.00003 0.00000 0.00051 0.00051 -3.18125 Z12 -0.80285 -0.00001 0.00000 0.00040 0.00040 -0.80245 X13 -1.98214 0.00005 0.00000 0.00042 0.00042 -1.98172 Y13 1.98214 -0.00005 0.00000 -0.00042 -0.00042 1.98172 Z13 -1.98214 0.00005 0.00000 0.00042 0.00042 -1.98172 X14 -0.80285 -0.00001 0.00000 0.00040 0.00040 -0.80245 Y14 3.18175 -0.00003 0.00000 -0.00051 -0.00051 3.18125 Z14 -3.18175 0.00003 0.00000 0.00051 0.00051 -3.18125 X15 -3.18175 0.00003 0.00000 0.00051 0.00051 -3.18125 Y15 0.80285 0.00001 0.00000 -0.00040 -0.00040 0.80245 Z15 -3.18175 0.00003 0.00000 0.00051 0.00051 -3.18125 X16 -3.18175 0.00003 0.00000 0.00051 0.00051 -3.18125 Y16 3.18175 -0.00003 0.00000 -0.00051 -0.00051 3.18125 Z16 -0.80285 -0.00001 0.00000 0.00040 0.00040 -0.80245 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 0.000046 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000507 0.001800 YES RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-2.658533D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-046|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| QZ3617|22-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity integral=grid=ultrafine||zqrpchfreq123||1,1|C,1.048905,1.0489 05,1.048905|H,1.683712,0.42485,1.683712|H,1.683712,1.683712,0.42485|H, 0.42485,1.683712,1.683712|C,-1.048905,-1.048905,1.048905|H,-1.683712,- 0.42485,1.683712|H,-1.683712,-1.683712,0.42485|H,-0.42485,-1.683712,1. 683712|C,1.048905,-1.048905,-1.048905|H,0.42485,-1.683712,-1.683712|H, 1.683712,-0.42485,-1.683712|H,1.683712,-1.683712,-0.42485|C,-1.048905, 1.048905,-1.048905|H,-0.42485,1.683712,-1.683712|H,-1.683712,0.42485,- 1.683712|H,-1.683712,1.683712,-0.42485|P,0.,0.,0.||Version=EM64W-G09Re vD.01|State=1-A1|HF=-500.8270301|RMSD=3.312e-009|RMSF=3.059e-005|ZeroP oint=0.1527941|Thermal=0.1612857|Dipole=0.,0.,0.|DipoleDeriv=-0.269419 4,0.0059271,0.0059271,0.0059271,-0.2694194,0.0059271,0.0059271,0.00592 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 14:47:02 2019.