Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6920. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-May-2018 ****************************************** %chk=H:\3rdyearlab\Miniproject\PMe4\ALEXFERRPME4Freq4.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; ----------- PMe4 Freq 4 ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04884 1.04884 1.04884 H 0.42487 1.6837 1.6837 H 1.6837 0.42487 1.6837 H 1.6837 1.6837 0.42487 C -1.04884 -1.04884 1.04884 H -1.6837 -0.42487 1.6837 H -1.6837 -1.6837 0.42487 H -0.42487 -1.6837 1.6837 C 1.04884 -1.04884 -1.04884 H 0.42487 -1.6837 -1.6837 H 1.6837 -0.42487 -1.6837 H 1.6837 -1.6837 -0.42487 C -1.04884 1.04884 -1.04884 H -0.42487 1.6837 -1.6837 H -1.6837 0.42487 -1.6837 H -1.6837 1.6837 -0.42487 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 1.048840 1.048840 1.048840 2 1 0 0.424867 1.683695 1.683695 3 1 0 1.683695 0.424867 1.683695 4 1 0 1.683695 1.683695 0.424867 5 6 0 -1.048840 -1.048840 1.048840 6 1 0 -1.683695 -0.424867 1.683695 7 1 0 -1.683695 -1.683695 0.424867 8 1 0 -0.424867 -1.683695 1.683695 9 6 0 1.048840 -1.048840 -1.048840 10 1 0 0.424867 -1.683695 -1.683695 11 1 0 1.683695 -0.424867 -1.683695 12 1 0 1.683695 -1.683695 -0.424867 13 6 0 -1.048840 1.048840 -1.048840 14 1 0 -0.424867 1.683695 -1.683695 15 1 0 -1.683695 0.424867 -1.683695 16 1 0 -1.683695 1.683695 -0.424867 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093354 0.000000 3 H 1.093354 1.780252 0.000000 4 H 1.093354 1.780252 1.780252 0.000000 5 C 2.966568 3.168848 3.168848 3.914440 0.000000 6 H 3.168848 2.981957 3.472947 4.167733 1.093354 7 H 3.914440 4.167733 4.167733 4.762209 1.093354 8 H 3.168848 3.472947 2.981957 4.167733 1.093354 9 C 2.966568 3.914440 3.168848 3.168848 2.966568 10 H 3.914440 4.762209 4.167733 4.167733 3.168848 11 H 3.168848 4.167733 3.472947 2.981957 3.914440 12 H 3.168848 4.167733 2.981957 3.472947 3.168848 13 C 2.966568 3.168848 3.914440 3.168848 2.966568 14 H 3.168848 3.472947 4.167733 2.981957 3.914440 15 H 3.914440 4.167733 4.762209 4.167733 3.168848 16 H 3.168848 2.981957 4.167733 3.472947 3.168848 17 P 1.816644 2.418712 2.418712 2.418712 1.816644 6 7 8 9 10 6 H 0.000000 7 H 1.780252 0.000000 8 H 1.780252 1.780252 0.000000 9 C 3.914440 3.168848 3.168848 0.000000 10 H 4.167733 2.981957 3.472947 1.093354 0.000000 11 H 4.762209 4.167733 4.167733 1.093354 1.780252 12 H 4.167733 3.472947 2.981957 1.093354 1.780252 13 C 3.168848 3.168848 3.914440 2.966568 3.168848 14 H 4.167733 4.167733 4.762209 3.168848 3.472947 15 H 3.472947 2.981957 4.167733 3.168848 2.981957 16 H 2.981957 3.472947 4.167733 3.914440 4.167733 17 P 2.418712 2.418712 2.418712 1.816644 2.418712 11 12 13 14 15 11 H 0.000000 12 H 1.780252 0.000000 13 C 3.168848 3.914440 0.000000 14 H 2.981957 4.167733 1.093354 0.000000 15 H 3.472947 4.167733 1.093354 1.780252 0.000000 16 H 4.167733 4.762209 1.093354 1.780252 1.780252 17 P 2.418712 2.418712 1.816644 2.418712 2.418712 16 17 16 H 0.000000 17 P 2.418712 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 1.048840 1.048840 1.048840 2 1 0 0.424867 1.683695 1.683695 3 1 0 1.683695 0.424867 1.683695 4 1 0 1.683695 1.683695 0.424867 5 6 0 -1.048840 -1.048840 1.048840 6 1 0 -1.683695 -0.424867 1.683695 7 1 0 -1.683695 -1.683695 0.424867 8 1 0 -0.424867 -1.683695 1.683695 9 6 0 1.048840 -1.048840 -1.048840 10 1 0 0.424867 -1.683695 -1.683695 11 1 0 1.683695 -0.424867 -1.683695 12 1 0 1.683695 -1.683695 -0.424867 13 6 0 -1.048840 1.048840 -1.048840 14 1 0 -0.424867 1.683695 -1.683695 15 1 0 -1.683695 0.424867 -1.683695 16 1 0 -1.683695 1.683695 -0.424867 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080203 3.3080203 3.3080203 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 262.6441529797 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) = -500.827030191 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 0.10538160D+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= 3.21D+00 5.38D-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= 4.73D-04 4.66D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.92D-06 4.82D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 9.97D-09 2.53D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 4.99D-11 1.79D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.39D-13 8.46D-08. InvSVY: IOpt=1 It= 1 EMax= 2.10D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34290 -10.37614 -10.37614 -10.37614 -10.37614 Alpha occ. eigenvalues -- -6.80830 -4.96984 -4.96984 -4.96984 -0.99265 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73302 -0.63369 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60221 -0.60221 -0.57873 Alpha occ. eigenvalues -- -0.57873 -0.57873 -0.53927 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11012 -0.11012 -0.11012 -0.10151 -0.05116 Alpha virt. eigenvalues -- -0.04130 -0.04130 -0.03821 -0.03821 -0.03821 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00636 0.02554 0.02554 Alpha virt. eigenvalues -- 0.02554 0.19717 0.19717 0.19717 0.24759 Alpha virt. eigenvalues -- 0.24759 0.29668 0.43581 0.43581 0.43581 Alpha virt. eigenvalues -- 0.46746 0.46746 0.46746 0.47402 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57685 0.57685 0.57685 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71106 0.71607 0.71607 0.71607 0.74102 Alpha virt. eigenvalues -- 0.74102 0.81599 0.81599 0.81599 1.09557 Alpha virt. eigenvalues -- 1.09557 1.09557 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23849 1.30713 1.30713 1.50563 1.50563 Alpha virt. eigenvalues -- 1.50563 1.75088 1.85236 1.85236 1.85236 Alpha virt. eigenvalues -- 1.85334 1.87434 1.87434 1.88011 1.88011 Alpha virt. eigenvalues -- 1.88011 1.93270 1.93270 1.93270 1.96513 Alpha virt. eigenvalues -- 1.96513 1.96513 2.14667 2.14667 2.14667 Alpha virt. eigenvalues -- 2.19080 2.19080 2.19080 2.19381 2.19381 Alpha virt. eigenvalues -- 2.41976 2.47520 2.47520 2.47520 2.61123 Alpha virt. eigenvalues -- 2.61123 2.65354 2.65354 2.65354 2.67374 Alpha virt. eigenvalues -- 2.67374 2.67374 2.95803 3.00631 3.00631 Alpha virt. eigenvalues -- 3.00631 3.22452 3.22452 3.22452 3.24322 Alpha virt. eigenvalues -- 3.24322 3.25156 3.25156 3.25156 3.34963 Alpha virt. eigenvalues -- 4.26246 4.27333 4.27333 4.27333 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34290 -10.37614 -10.37614 -10.37614 -10.37614 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00016 -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 -0.00009 -0.00005 -0.00005 0.00000 17 2S -0.00033 0.00157 0.00082 0.00082 0.00047 18 3PX -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 19 3PY 0.00003 0.00001 0.00009 0.00006 0.00008 20 3PZ 0.00003 0.00001 0.00006 0.00009 0.00008 21 3 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 22 2S -0.00033 0.00082 0.00082 0.00157 0.00047 23 3PX 0.00003 0.00006 0.00009 0.00001 0.00008 24 3PY -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 25 3PZ 0.00003 0.00009 0.00006 0.00001 0.00008 26 4 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 27 2S -0.00033 0.00082 0.00157 0.00082 0.00047 28 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 29 3PY 0.00003 0.00009 0.00001 0.00006 0.00008 30 3PZ -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 31 5 C 1S 0.00000 -0.49646 0.49646 -0.49646 0.49650 32 2S 0.00007 -0.02504 0.02504 -0.02504 0.02531 33 2PX 0.00005 -0.00016 0.00011 -0.00011 0.00011 34 2PY 0.00005 -0.00011 0.00011 -0.00016 0.00011 35 2PZ -0.00005 0.00011 -0.00016 0.00011 -0.00011 36 3S 0.00069 0.00776 -0.00776 0.00776 -0.00964 37 3PX -0.00004 0.00047 -0.00027 0.00027 -0.00134 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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44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51535 47 2S 0.27861 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51535 52 2S 0.27861 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51535 57 2S 0.27861 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68069 63 2PX 0.71150 64 2PY 0.71150 65 2PZ 0.71150 66 3S 0.69095 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 0.27861 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51535 82 2S 0.27861 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51535 87 2S 0.27861 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.71150 94 2PY 0.71150 95 2PZ 0.71150 96 3S 0.69095 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 0.27861 108 3PX 0.00399 109 3PY 0.00442 110 3PZ 0.00442 111 15 H 1S 0.51535 112 2S 0.27861 113 3PX 0.00442 114 3PY 0.00399 115 3PZ 0.00442 116 16 H 1S 0.51535 117 2S 0.27861 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 1.21066 127 3PX 0.79618 128 3PY 0.79618 129 3PZ 0.79618 130 4S 0.14954 131 4PX 0.13209 132 4PY 0.13209 133 4PZ 0.13209 134 5XX 0.00064 135 5YY 0.00064 136 5ZZ 0.00064 137 5XY 0.05761 138 5XZ 0.05761 139 5YZ 0.05761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135772 0.377497 0.377497 0.377497 -0.032238 -0.001792 2 H 0.377497 0.484073 -0.016371 -0.016371 -0.001792 0.000784 3 H 0.377497 -0.016371 0.484073 -0.016371 -0.001792 -0.000137 4 H 0.377497 -0.016371 -0.016371 0.484073 0.001666 0.000006 5 C -0.032238 -0.001792 -0.001792 0.001666 5.135772 0.377497 6 H -0.001792 0.000784 -0.000137 0.000006 0.377497 0.484073 7 H 0.001666 0.000006 0.000006 -0.000029 0.377497 -0.016371 8 H -0.001792 -0.000137 0.000784 0.000006 0.377497 -0.016371 9 C -0.032238 0.001666 -0.001792 -0.001792 -0.032238 0.001666 10 H 0.001666 -0.000029 0.000006 0.000006 -0.001792 0.000006 11 H -0.001792 0.000006 -0.000137 0.000784 0.001666 -0.000029 12 H -0.001792 0.000006 0.000784 -0.000137 -0.001792 0.000006 13 C -0.032238 -0.001792 0.001666 -0.001792 -0.032238 -0.001792 14 H -0.001792 -0.000137 0.000006 0.000784 0.001666 0.000006 15 H 0.001666 0.000006 -0.000029 0.000006 -0.001792 -0.000137 16 H -0.001792 0.000784 0.000006 -0.000137 -0.001792 0.000784 17 P 0.345245 -0.021423 -0.021423 -0.021423 0.345245 -0.021423 7 8 9 10 11 12 1 C 0.001666 -0.001792 -0.032238 0.001666 -0.001792 -0.001792 2 H 0.000006 -0.000137 0.001666 -0.000029 0.000006 0.000006 3 H 0.000006 0.000784 -0.001792 0.000006 -0.000137 0.000784 4 H -0.000029 0.000006 -0.001792 0.000006 0.000784 -0.000137 5 C 0.377497 0.377497 -0.032238 -0.001792 0.001666 -0.001792 6 H -0.016371 -0.016371 0.001666 0.000006 -0.000029 0.000006 7 H 0.484073 -0.016371 -0.001792 0.000784 0.000006 -0.000137 8 H -0.016371 0.484073 -0.001792 -0.000137 0.000006 0.000784 9 C -0.001792 -0.001792 5.135772 0.377497 0.377497 0.377497 10 H 0.000784 -0.000137 0.377497 0.484073 -0.016371 -0.016371 11 H 0.000006 0.000006 0.377497 -0.016371 0.484073 -0.016371 12 H -0.000137 0.000784 0.377497 -0.016371 -0.016371 0.484073 13 C -0.001792 0.001666 -0.032238 -0.001792 -0.001792 0.001666 14 H 0.000006 -0.000029 -0.001792 -0.000137 0.000784 0.000006 15 H 0.000784 0.000006 -0.001792 0.000784 -0.000137 0.000006 16 H -0.000137 0.000006 0.001666 0.000006 0.000006 -0.000029 17 P -0.021423 -0.021423 0.345245 -0.021423 -0.021423 -0.021423 13 14 15 16 17 1 C -0.032238 -0.001792 0.001666 -0.001792 0.345245 2 H -0.001792 -0.000137 0.000006 0.000784 -0.021423 3 H 0.001666 0.000006 -0.000029 0.000006 -0.021423 4 H -0.001792 0.000784 0.000006 -0.000137 -0.021423 5 C -0.032238 0.001666 -0.001792 -0.001792 0.345245 6 H -0.001792 0.000006 -0.000137 0.000784 -0.021423 7 H -0.001792 0.000006 0.000784 -0.000137 -0.021423 8 H 0.001666 -0.000029 0.000006 0.000006 -0.021423 9 C -0.032238 -0.001792 -0.001792 0.001666 0.345245 10 H -0.001792 -0.000137 0.000784 0.000006 -0.021423 11 H -0.001792 0.000784 -0.000137 0.000006 -0.021423 12 H 0.001666 0.000006 0.000006 -0.000029 -0.021423 13 C 5.135772 0.377497 0.377497 0.377497 0.345245 14 H 0.377497 0.484073 -0.016371 -0.016371 -0.021423 15 H 0.377497 -0.016371 0.484073 -0.016371 -0.021423 16 H 0.377497 -0.016371 -0.016371 0.484073 -0.021423 17 P 0.345245 -0.021423 -0.021423 -0.021423 13.150643 Mulliken charges: 1 1 C -0.511040 2 H 0.193225 3 H 0.193225 4 H 0.193225 5 C -0.511040 6 H 0.193225 7 H 0.193225 8 H 0.193225 9 C -0.511040 10 H 0.193225 11 H 0.193225 12 H 0.193225 13 C -0.511040 14 H 0.193225 15 H 0.193225 16 H 0.193225 17 P 0.725459 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068635 5 C 0.068635 9 C 0.068635 13 C 0.068635 17 P 0.725459 APT charges: 1 1 C -0.269535 2 H 0.068787 3 H 0.068787 4 H 0.068787 5 C -0.269535 6 H 0.068787 7 H 0.068787 8 H 0.068787 9 C -0.269535 10 H 0.068787 11 H 0.068787 12 H 0.068787 13 C -0.269535 14 H 0.068787 15 H 0.068787 16 H 0.068787 17 P 1.252691 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063173 5 C -0.063173 9 C -0.063173 13 C -0.063173 17 P 1.252691 Electronic spatial extent (au): = 603.2675 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= -31.2614 YY= -31.2614 ZZ= -31.2614 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= 1.9936 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9087 YYYY= -246.9087 ZZZZ= -246.9087 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4067 XXZZ= -74.4067 YYZZ= -74.4067 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626441529797D+02 E-N=-1.693503862678D+03 KE= 4.978515979161D+02 Symmetry A KE= 2.853336234914D+02 Symmetry B1 KE= 7.083932480824D+01 Symmetry B2 KE= 7.083932480824D+01 Symmetry B3 KE= 7.083932480824D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342903 106.043711 2 (T2)--O -10.376142 15.881650 3 (T2)--O -10.376142 15.881650 4 (T2)--O -10.376142 15.881650 5 (A1)--O -10.376137 15.882460 6 (A1)--O -6.808301 15.682482 7 (T2)--O -4.969845 14.704897 8 (T2)--O -4.969845 14.704897 9 (T2)--O -4.969845 14.704897 10 (A1)--O -0.992651 1.499288 11 (T2)--O -0.890805 1.374057 12 (T2)--O -0.890805 1.374057 13 (T2)--O -0.890805 1.374057 14 (A1)--O -0.733022 1.627648 15 (T2)--O -0.633690 1.029724 16 (T2)--O -0.633690 1.029724 17 (T2)--O -0.633690 1.029724 18 (E)--O -0.602210 0.965611 19 (E)--O -0.602210 0.965611 20 (T1)--O -0.578726 1.048062 21 (T1)--O -0.578726 1.048062 22 (T1)--O -0.578726 1.048062 23 (T2)--O -0.539274 1.381272 24 (T2)--O -0.539274 1.381272 25 (T2)--O -0.539274 1.381272 26 (T2)--V -0.110116 1.504275 27 (T2)--V -0.110116 1.504275 28 (T2)--V -0.110116 1.504275 29 (A1)--V -0.101506 0.893289 30 (A1)--V -0.051161 2.726202 31 (E)--V -0.041302 0.829259 32 (E)--V -0.041302 0.829259 33 (T2)--V -0.038211 0.863067 34 (T2)--V -0.038211 0.863067 35 (T2)--V -0.038211 0.863067 36 (T2)--V 0.006359 1.143363 37 (T2)--V 0.006359 1.143363 38 (T2)--V 0.006359 1.143363 39 (T1)--V 0.025544 1.012230 40 (T1)--V 0.025544 1.012230 41 (T1)--V 0.025544 1.012230 42 (T2)--V 0.197168 1.952501 43 (T2)--V 0.197168 1.952501 44 (T2)--V 0.197168 1.952501 45 (E)--V 0.247593 1.735128 46 (E)--V 0.247593 1.735128 47 (A1)--V 0.296682 1.650266 48 (T2)--V 0.435812 1.924976 49 (T2)--V 0.435812 1.924976 50 (T2)--V 0.435812 1.924976 51 (T2)--V 0.467465 1.878531 52 (T2)--V 0.467465 1.878531 53 (T2)--V 0.467465 1.878531 54 (A1)--V 0.474020 1.859206 55 (E)--V 0.569721 1.891076 56 (E)--V 0.569721 1.891076 57 (T1)--V 0.576846 1.779353 58 (T1)--V 0.576846 1.779353 59 (T1)--V 0.576846 1.779353 60 (T2)--V 0.685458 2.264807 61 (T2)--V 0.685458 2.264807 62 (T2)--V 0.685458 2.264807 63 (T1)--V 0.697367 2.477571 64 (T1)--V 0.697367 2.477571 65 (T1)--V 0.697367 2.477571 66 (A1)--V 0.711065 2.552015 67 (T2)--V 0.716074 2.657702 68 (T2)--V 0.716074 2.657702 69 (T2)--V 0.716074 2.657702 70 (E)--V 0.741022 2.421986 71 (E)--V 0.741022 2.421986 72 (T2)--V 0.815992 2.752185 73 (T2)--V 0.815992 2.752185 74 (T2)--V 0.815992 2.752185 75 (T2)--V 1.095571 2.254429 76 (T2)--V 1.095571 2.254429 77 (T2)--V 1.095571 2.254429 78 (T1)--V 1.228238 2.454458 79 (T1)--V 1.228238 2.454458 80 (T1)--V 1.228238 2.454458 81 (A1)--V 1.238495 2.314986 82 (E)--V 1.307128 2.553833 83 (E)--V 1.307128 2.553833 84 (T2)--V 1.505629 2.729076 85 (T2)--V 1.505629 2.729076 86 (T2)--V 1.505629 2.729076 87 (A1)--V 1.750883 3.727746 88 (T1)--V 1.852358 2.841539 89 (T1)--V 1.852358 2.841539 90 (T1)--V 1.852358 2.841539 91 (A2)--V 1.853337 2.835617 92 (E)--V 1.874343 3.113439 93 (E)--V 1.874343 3.113439 94 (T2)--V 1.880108 3.197320 95 (T2)--V 1.880108 3.197320 96 (T2)--V 1.880108 3.197320 97 (T1)--V 1.932700 3.277270 98 (T1)--V 1.932700 3.277270 99 (T1)--V 1.932700 3.277270 100 (T2)--V 1.965128 3.591027 101 (T2)--V 1.965128 3.591027 102 (T2)--V 1.965128 3.591027 103 (T1)--V 2.146669 3.208296 104 (T1)--V 2.146669 3.208296 105 (T1)--V 2.146669 3.208296 106 (T2)--V 2.190801 3.327541 107 (T2)--V 2.190801 3.327541 108 (T2)--V 2.190801 3.327541 109 (E)--V 2.193810 3.378782 110 (E)--V 2.193810 3.378782 111 (A1)--V 2.419755 3.507140 112 (T2)--V 2.475200 3.540574 113 (T2)--V 2.475200 3.540574 114 (T2)--V 2.475200 3.540574 115 (E)--V 2.611231 3.783761 116 (E)--V 2.611231 3.783761 117 (T1)--V 2.653538 3.780469 118 (T1)--V 2.653538 3.780469 119 (T1)--V 2.653538 3.780469 120 (T2)--V 2.673741 3.825177 121 (T2)--V 2.673741 3.825177 122 (T2)--V 2.673741 3.825177 123 (A1)--V 2.958026 5.191308 124 (T2)--V 3.006309 4.925468 125 (T2)--V 3.006309 4.925468 126 (T2)--V 3.006309 4.925468 127 (T2)--V 3.224521 5.072924 128 (T2)--V 3.224521 5.072924 129 (T2)--V 3.224521 5.072924 130 (E)--V 3.243225 5.075802 131 (E)--V 3.243225 5.075802 132 (T1)--V 3.251558 5.054942 133 (T1)--V 3.251558 5.054942 134 (T1)--V 3.251558 5.054942 135 (A1)--V 3.349629 10.516182 136 (A1)--V 4.262456 9.986878 137 (T2)--V 4.273333 10.004952 138 (T2)--V 4.273333 10.004952 139 (T2)--V 4.273333 10.004952 Total kinetic energy from orbitals= 4.978515979161D+02 Exact polarizability: 60.537 0.000 60.537 0.000 0.000 60.537 Approx polarizability: 83.312 0.000 83.312 0.000 0.000 83.312 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: PMe4 Freq 4 Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25531 2 C 1 S Val( 2S) 1.20604 -0.52902 3 C 1 S Ryd( 3S) 0.00142 1.00830 4 C 1 S Ryd( 4S) 0.00001 4.10814 5 C 1 px Val( 2p) 1.28196 -0.31705 6 C 1 px Ryd( 3p) 0.00146 0.49000 7 C 1 py Val( 2p) 1.28196 -0.31705 8 C 1 py Ryd( 3p) 0.00146 0.49000 9 C 1 pz Val( 2p) 1.28196 -0.31705 10 C 1 pz Ryd( 3p) 0.00146 0.49000 11 C 1 dxy Ryd( 3d) 0.00094 2.23926 12 C 1 dxz Ryd( 3d) 0.00094 2.23926 13 C 1 dyz Ryd( 3d) 0.00094 2.23926 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75457 15 C 1 dz2 Ryd( 3d) 0.00010 1.75457 16 H 2 S Val( 1S) 0.70112 -0.07625 17 H 2 S Ryd( 2S) 0.00056 0.49629 18 H 2 px Ryd( 2p) 0.00014 2.35298 19 H 2 py Ryd( 2p) 0.00017 2.37132 20 H 2 pz Ryd( 2p) 0.00017 2.37132 21 H 3 S Val( 1S) 0.70112 -0.07625 22 H 3 S Ryd( 2S) 0.00056 0.49629 23 H 3 px Ryd( 2p) 0.00017 2.37132 24 H 3 py Ryd( 2p) 0.00014 2.35298 25 H 3 pz Ryd( 2p) 0.00017 2.37132 26 H 4 S Val( 1S) 0.70112 -0.07625 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00017 2.37132 29 H 4 py Ryd( 2p) 0.00017 2.37132 30 H 4 pz Ryd( 2p) 0.00014 2.35298 31 C 5 S Cor( 1S) 1.99942 -10.25531 32 C 5 S Val( 2S) 1.20604 -0.52902 33 C 5 S Ryd( 3S) 0.00142 1.00830 34 C 5 S Ryd( 4S) 0.00001 4.10814 35 C 5 px Val( 2p) 1.28196 -0.31705 36 C 5 px Ryd( 3p) 0.00146 0.49000 37 C 5 py Val( 2p) 1.28196 -0.31705 38 C 5 py Ryd( 3p) 0.00146 0.49000 39 C 5 pz Val( 2p) 1.28196 -0.31705 40 C 5 pz Ryd( 3p) 0.00146 0.49000 41 C 5 dxy Ryd( 3d) 0.00094 2.23926 42 C 5 dxz Ryd( 3d) 0.00094 2.23926 43 C 5 dyz Ryd( 3d) 0.00094 2.23926 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75457 45 C 5 dz2 Ryd( 3d) 0.00010 1.75457 46 H 6 S Val( 1S) 0.70112 -0.07625 47 H 6 S Ryd( 2S) 0.00056 0.49629 48 H 6 px Ryd( 2p) 0.00017 2.37132 49 H 6 py Ryd( 2p) 0.00014 2.35298 50 H 6 pz Ryd( 2p) 0.00017 2.37132 51 H 7 S Val( 1S) 0.70112 -0.07625 52 H 7 S Ryd( 2S) 0.00056 0.49629 53 H 7 px Ryd( 2p) 0.00017 2.37132 54 H 7 py Ryd( 2p) 0.00017 2.37132 55 H 7 pz Ryd( 2p) 0.00014 2.35298 56 H 8 S Val( 1S) 0.70112 -0.07625 57 H 8 S Ryd( 2S) 0.00056 0.49629 58 H 8 px Ryd( 2p) 0.00014 2.35298 59 H 8 py Ryd( 2p) 0.00017 2.37132 60 H 8 pz Ryd( 2p) 0.00017 2.37132 61 C 9 S Cor( 1S) 1.99942 -10.25531 62 C 9 S Val( 2S) 1.20604 -0.52902 63 C 9 S Ryd( 3S) 0.00142 1.00830 64 C 9 S Ryd( 4S) 0.00001 4.10814 65 C 9 px Val( 2p) 1.28196 -0.31705 66 C 9 px Ryd( 3p) 0.00146 0.49000 67 C 9 py Val( 2p) 1.28196 -0.31705 68 C 9 py Ryd( 3p) 0.00146 0.49000 69 C 9 pz Val( 2p) 1.28196 -0.31705 70 C 9 pz Ryd( 3p) 0.00146 0.49000 71 C 9 dxy Ryd( 3d) 0.00094 2.23926 72 C 9 dxz Ryd( 3d) 0.00094 2.23926 73 C 9 dyz Ryd( 3d) 0.00094 2.23926 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75457 75 C 9 dz2 Ryd( 3d) 0.00010 1.75457 76 H 10 S Val( 1S) 0.70112 -0.07625 77 H 10 S Ryd( 2S) 0.00056 0.49629 78 H 10 px Ryd( 2p) 0.00014 2.35298 79 H 10 py Ryd( 2p) 0.00017 2.37132 80 H 10 pz Ryd( 2p) 0.00017 2.37132 81 H 11 S Val( 1S) 0.70112 -0.07625 82 H 11 S Ryd( 2S) 0.00056 0.49629 83 H 11 px Ryd( 2p) 0.00017 2.37132 84 H 11 py Ryd( 2p) 0.00014 2.35298 85 H 11 pz Ryd( 2p) 0.00017 2.37132 86 H 12 S Val( 1S) 0.70112 -0.07625 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00017 2.37132 89 H 12 py Ryd( 2p) 0.00017 2.37132 90 H 12 pz Ryd( 2p) 0.00014 2.35298 91 C 13 S Cor( 1S) 1.99942 -10.25531 92 C 13 S Val( 2S) 1.20604 -0.52902 93 C 13 S Ryd( 3S) 0.00142 1.00830 94 C 13 S Ryd( 4S) 0.00001 4.10814 95 C 13 px Val( 2p) 1.28196 -0.31705 96 C 13 px Ryd( 3p) 0.00146 0.49000 97 C 13 py Val( 2p) 1.28196 -0.31705 98 C 13 py Ryd( 3p) 0.00146 0.49000 99 C 13 pz Val( 2p) 1.28196 -0.31705 100 C 13 pz Ryd( 3p) 0.00146 0.49000 101 C 13 dxy Ryd( 3d) 0.00094 2.23926 102 C 13 dxz Ryd( 3d) 0.00094 2.23926 103 C 13 dyz Ryd( 3d) 0.00094 2.23926 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75457 105 C 13 dz2 Ryd( 3d) 0.00010 1.75457 106 H 14 S Val( 1S) 0.70112 -0.07625 107 H 14 S Ryd( 2S) 0.00056 0.49629 108 H 14 px Ryd( 2p) 0.00014 2.35298 109 H 14 py Ryd( 2p) 0.00017 2.37132 110 H 14 pz Ryd( 2p) 0.00017 2.37132 111 H 15 S Val( 1S) 0.70112 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00017 2.37132 114 H 15 py Ryd( 2p) 0.00014 2.35298 115 H 15 pz Ryd( 2p) 0.00017 2.37132 116 H 16 S Val( 1S) 0.70112 -0.07625 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00017 2.37132 119 H 16 py Ryd( 2p) 0.00017 2.37132 120 H 16 pz Ryd( 2p) 0.00014 2.35298 121 P 17 S Cor( 1S) 2.00000 -76.49191 122 P 17 S Cor( 2S) 1.99865 -7.46642 123 P 17 S Val( 3S) 1.03714 -0.56899 124 P 17 S Ryd( 4S) 0.00204 0.50109 125 P 17 S Ryd( 5S) 0.00000 3.25234 126 P 17 px Cor( 2p) 1.99983 -4.96023 127 P 17 px Val( 3p) 0.75047 -0.24750 128 P 17 px Ryd( 4p) 0.00056 0.22887 129 P 17 py Cor( 2p) 1.99983 -4.96023 130 P 17 py Val( 3p) 0.75047 -0.24750 131 P 17 py Ryd( 4p) 0.00056 0.22887 132 P 17 pz Cor( 2p) 1.99983 -4.96023 133 P 17 pz Val( 3p) 0.75047 -0.24750 134 P 17 pz Ryd( 4p) 0.00056 0.22887 135 P 17 dxy Ryd( 3d) 0.01133 0.87814 136 P 17 dxz Ryd( 3d) 0.01133 0.87814 137 P 17 dyz Ryd( 3d) 0.01133 0.87814 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65121 139 P 17 dz2 Ryd( 3d) 0.00448 0.65121 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06017 1.99942 5.05193 0.00882 7.06017 H 2 0.29783 0.00000 0.70112 0.00104 0.70217 H 3 0.29783 0.00000 0.70112 0.00104 0.70217 H 4 0.29783 0.00000 0.70112 0.00104 0.70217 C 5 -1.06017 1.99942 5.05193 0.00882 7.06017 H 6 0.29783 0.00000 0.70112 0.00104 0.70217 H 7 0.29783 0.00000 0.70112 0.00104 0.70217 H 8 0.29783 0.00000 0.70112 0.00104 0.70217 C 9 -1.06017 1.99942 5.05193 0.00882 7.06017 H 10 0.29783 0.00000 0.70112 0.00104 0.70217 H 11 0.29783 0.00000 0.70112 0.00104 0.70217 H 12 0.29783 0.00000 0.70112 0.00104 0.70217 C 13 -1.06017 1.99942 5.05193 0.00882 7.06017 H 14 0.29783 0.00000 0.70112 0.00104 0.70217 H 15 0.29783 0.00000 0.70112 0.00104 0.70217 H 16 0.29783 0.00000 0.70112 0.00104 0.70217 P 17 1.66667 9.99814 3.28854 0.04665 13.33333 ======================================================================= * Total * 1.00000 17.99581 31.90973 0.09446 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90973 ( 99.7179% of 32) Natural Minimal Basis 49.90554 ( 99.8111% of 50) Natural Rydberg Basis 0.09446 ( 0.1889% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72329 0.27671 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72749 ( 99.148% of 32) ================== ============================ Total Lewis 49.72329 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22643 ( 0.453% of 50) Rydberg non-Lewis 0.05028 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27671 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98386) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -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 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 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 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98386) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98386) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98386) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 10. (1.98386) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 11. (1.98386) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0100 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 13. (1.98386) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 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 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 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 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 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 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.14%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7796 0.0565 0.0106 0.3467 0.0106 0.3467 0.0106 0.3467 0.0960 0.0960 0.0960 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1435 0.0021 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 -0.1047 0.0021 -0.1435 29. (0.00016) RY*( 4) C 1 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4340 0.0164 -0.4340 0.0164 -0.4340 0.2581 0.2581 0.2581 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.16%)p 1.30( 6.72%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.81( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.78( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.1668 -0.0988 -0.0988 37. (0.00007) RY*( 2) H 2 s( 4.56%)p20.95( 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 -0.1668 -0.0988 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.95( 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 -0.0988 -0.1668 45. (0.00007) RY*( 2) H 4 s( 4.56%)p20.95( 95.44%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.14%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7796 0.0565 -0.0106 -0.3467 -0.0106 -0.3467 0.0106 0.3467 0.0960 -0.0960 -0.0960 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1435 -0.0021 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 0.1047 0.0021 -0.1435 51. (0.00016) RY*( 4) C 5 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4340 -0.0164 0.4340 0.0164 -0.4340 0.2581 -0.2581 -0.2581 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.16%)p 1.30( 6.72%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.81( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.78( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 0.1668 -0.0988 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.95( 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 0.0988 -0.1668 63. (0.00007) RY*( 2) H 7 s( 4.56%)p20.95( 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.1668 0.0988 -0.0988 67. (0.00007) RY*( 2) H 8 s( 4.56%)p20.95( 95.44%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.14%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7796 0.0565 0.0106 0.3467 -0.0106 -0.3467 -0.0106 -0.3467 -0.0960 -0.0960 0.0960 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1435 -0.0021 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 0.1047 -0.0021 0.1435 73. (0.00016) RY*( 4) C 9 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4340 -0.0164 0.4340 -0.0164 0.4340 -0.2581 -0.2581 0.2581 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.16%)p 1.30( 6.72%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.81( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.78( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.1668 0.0988 0.0988 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.95( 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 0.1668 0.0988 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.95( 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0988 0.0988 0.1668 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.95( 95.44%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.14%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7796 0.0565 -0.0106 -0.3467 0.0106 0.3467 -0.0106 -0.3467 -0.0960 0.0960 -0.0960 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1435 0.0021 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 -0.1047 -0.0021 0.1435 95. (0.00016) RY*( 4) C 13 s( 23.41%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4340 0.0164 -0.4340 -0.0164 0.4340 -0.2581 0.2581 -0.2581 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.73%)p 1.18( 6.75%)d15.27( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.16%)p 1.30( 6.72%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.81( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.78( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.1668 -0.0988 0.0988 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.95( 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 -0.1668 0.0988 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.95( 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( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.0988 -0.0988 0.1668 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.95( 95.44%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.26( 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. (0.00546) 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. (0.00546) 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 0.1215 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1215 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.1215 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0100 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.43%) 0.6359* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.43%) 0.6359* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.43%) 0.6359* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 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 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 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 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 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 ( 40.43%) 0.6359* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 134.5 54.0 133.4 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 315.5 54.0 316.6 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 124.8 45.0 123.8 45.0 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 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.71 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98386 -0.69144 135(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69144 139(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69144 131(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78604 131(g),135(g),139(g),129(v) 132(v),137(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69144 135(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69144 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69144 139(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78604 127(g),135(g),139(g),126(v) 133(v),136(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69144 127(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69144 131(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69144 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78604 127(g),131(g),139(g),124(v) 128(v),138(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69144 131(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69144 127(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69144 135(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78604 127(g),131(g),135(g),125(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25530 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25530 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25530 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25530 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49191 22. CR ( 2) P 17 1.99865 -7.46617 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 0.96548 27. RY*( 2) C 1 0.00094 0.65368 28. RY*( 3) C 1 0.00094 0.65368 29. RY*( 4) C 1 0.00016 0.83861 30. RY*( 5) C 1 0.00001 4.05524 31. RY*( 6) C 1 0.00001 2.03297 32. RY*( 7) C 1 0.00001 2.04844 33. RY*( 8) C 1 0.00001 2.05963 34. RY*( 9) C 1 0.00001 1.74771 35. RY*( 10) C 1 0.00001 1.74767 36. RY*( 1) H 2 0.00059 0.56839 37. RY*( 2) H 2 0.00007 2.06289 38. RY*( 3) H 2 0.00005 2.14034 39. RY*( 4) H 2 0.00000 2.81555 40. RY*( 1) H 3 0.00059 0.56839 41. RY*( 2) H 3 0.00007 2.06289 42. RY*( 3) H 3 0.00005 2.14034 43. RY*( 4) H 3 0.00000 2.81555 44. RY*( 1) H 4 0.00059 0.56839 45. RY*( 2) H 4 0.00007 2.06289 46. RY*( 3) H 4 0.00005 2.14034 47. RY*( 4) H 4 0.00000 2.81555 48. RY*( 1) C 5 0.00114 0.96548 49. RY*( 2) C 5 0.00094 0.65368 50. RY*( 3) C 5 0.00094 0.65368 51. RY*( 4) C 5 0.00016 0.83861 52. RY*( 5) C 5 0.00001 4.05524 53. RY*( 6) C 5 0.00001 2.03297 54. RY*( 7) C 5 0.00001 2.04844 55. RY*( 8) C 5 0.00001 2.05963 56. RY*( 9) C 5 0.00001 1.74771 57. RY*( 10) C 5 0.00001 1.74767 58. RY*( 1) H 6 0.00059 0.56839 59. RY*( 2) H 6 0.00007 2.06289 60. RY*( 3) H 6 0.00005 2.14034 61. RY*( 4) H 6 0.00000 2.81555 62. RY*( 1) H 7 0.00059 0.56839 63. RY*( 2) H 7 0.00007 2.06289 64. RY*( 3) H 7 0.00005 2.14034 65. RY*( 4) H 7 0.00000 2.81555 66. RY*( 1) H 8 0.00059 0.56839 67. RY*( 2) H 8 0.00007 2.06289 68. RY*( 3) H 8 0.00005 2.14034 69. RY*( 4) H 8 0.00000 2.81555 70. RY*( 1) C 9 0.00114 0.96548 71. RY*( 2) C 9 0.00094 0.65368 72. RY*( 3) C 9 0.00094 0.65368 73. RY*( 4) C 9 0.00016 0.83861 74. RY*( 5) C 9 0.00001 4.05524 75. RY*( 6) C 9 0.00001 2.03297 76. RY*( 7) C 9 0.00001 2.04844 77. RY*( 8) C 9 0.00001 2.05963 78. RY*( 9) C 9 0.00001 1.74771 79. RY*( 10) C 9 0.00001 1.74767 80. RY*( 1) H 10 0.00059 0.56839 81. RY*( 2) H 10 0.00007 2.06289 82. RY*( 3) H 10 0.00005 2.14034 83. RY*( 4) H 10 0.00000 2.81555 84. RY*( 1) H 11 0.00059 0.56839 85. RY*( 2) H 11 0.00007 2.06289 86. RY*( 3) H 11 0.00005 2.14034 87. RY*( 4) H 11 0.00000 2.81555 88. RY*( 1) H 12 0.00059 0.56839 89. RY*( 2) H 12 0.00007 2.06289 90. RY*( 3) H 12 0.00005 2.14034 91. RY*( 4) H 12 0.00000 2.81555 92. RY*( 1) C 13 0.00114 0.96548 93. RY*( 2) C 13 0.00094 0.65368 94. RY*( 3) C 13 0.00094 0.65368 95. RY*( 4) C 13 0.00016 0.83861 96. RY*( 5) C 13 0.00001 4.05524 97. RY*( 6) C 13 0.00001 2.03297 98. RY*( 7) C 13 0.00001 2.04844 99. RY*( 8) C 13 0.00001 2.05963 100. RY*( 9) C 13 0.00001 1.74771 101. RY*( 10) C 13 0.00001 1.74767 102. RY*( 1) H 14 0.00059 0.56839 103. RY*( 2) H 14 0.00007 2.06289 104. RY*( 3) H 14 0.00005 2.14034 105. RY*( 4) H 14 0.00000 2.81555 106. RY*( 1) H 15 0.00059 0.56839 107. RY*( 2) H 15 0.00007 2.06289 108. RY*( 3) H 15 0.00005 2.14034 109. RY*( 4) H 15 0.00000 2.81555 110. RY*( 1) H 16 0.00059 0.56839 111. RY*( 2) H 16 0.00007 2.06289 112. RY*( 3) H 16 0.00005 2.14034 113. RY*( 4) H 16 0.00000 2.81555 114. RY*( 1) P 17 0.00546 0.85482 115. RY*( 2) P 17 0.00546 0.85482 116. RY*( 3) P 17 0.00546 0.85482 117. RY*( 4) P 17 0.00448 0.65121 118. RY*( 5) P 17 0.00448 0.65121 119. RY*( 6) P 17 0.00204 0.50082 120. RY*( 7) P 17 0.00048 0.22988 121. RY*( 8) P 17 0.00048 0.22988 122. RY*( 9) P 17 0.00048 0.22988 123. RY*( 10) P 17 0.00000 3.25234 124. BD*( 1) C 1 - H 2 0.00439 0.27755 125. BD*( 1) C 1 - H 3 0.00439 0.27755 126. BD*( 1) C 1 - H 4 0.00439 0.27755 127. BD*( 1) C 1 - P 17 0.04344 0.03210 128. BD*( 1) C 5 - H 6 0.00439 0.27755 129. BD*( 1) C 5 - H 7 0.00439 0.27755 130. BD*( 1) C 5 - H 8 0.00439 0.27755 131. BD*( 1) C 5 - P 17 0.04344 0.03210 132. BD*( 1) C 9 - H 10 0.00439 0.27755 133. BD*( 1) C 9 - H 11 0.00439 0.27755 134. BD*( 1) C 9 - H 12 0.00439 0.27755 135. BD*( 1) C 9 - P 17 0.04344 0.03210 136. BD*( 1) C 13 - H 14 0.00439 0.27755 137. BD*( 1) C 13 - H 15 0.00439 0.27755 138. BD*( 1) C 13 - H 16 0.00439 0.27755 139. BD*( 1) C 13 - P 17 0.04344 0.03210 ------------------------------- Total Lewis 49.72329 ( 99.4466%) Valence non-Lewis 0.22643 ( 0.4529%) Rydberg non-Lewis 0.05028 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0021 0.0026 0.0034 26.4734 26.4734 26.4734 Low frequencies --- 161.3944 195.8117 195.8117 Diagonal vibrational polarizability: 3.5282861 3.5282861 3.5282861 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 -- 161.3944 195.8116 195.8116 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 0.00 -0.01 0.01 -0.02 0.01 0.01 2 1 0.00 -0.20 0.20 0.00 -0.30 0.30 -0.04 0.03 -0.03 3 1 0.20 0.00 -0.20 0.28 -0.02 -0.28 -0.05 0.02 0.05 4 1 -0.20 0.20 0.00 -0.28 0.28 0.02 0.01 -0.01 0.02 5 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 -0.01 6 1 -0.20 0.00 -0.20 0.01 0.02 0.01 0.28 -0.02 0.28 7 1 0.20 -0.20 0.00 -0.05 0.04 -0.02 -0.28 0.28 -0.02 8 1 0.00 0.20 0.20 -0.04 -0.03 -0.03 0.00 -0.30 -0.30 9 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 0.01 10 1 0.00 0.20 -0.20 0.00 -0.30 0.30 0.04 0.03 -0.03 11 1 0.20 0.00 0.20 -0.28 -0.02 -0.28 0.05 0.02 0.04 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 0.02 0.01 -0.01 0.00 -0.01 -0.01 14 1 0.00 -0.20 -0.20 0.04 -0.03 -0.03 0.00 -0.30 -0.30 15 1 -0.20 0.00 0.20 -0.01 0.02 0.01 -0.28 -0.02 0.28 16 1 0.20 0.20 0.00 0.05 0.05 -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 -- 195.8116 223.1841 223.1842 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 0.00 -0.01 0.01 0.14 -0.07 -0.07 0.00 -0.12 0.12 2 1 0.00 0.19 -0.19 0.29 0.00 0.00 0.00 -0.17 0.17 3 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 -0.09 -0.25 0.09 4 1 0.21 -0.22 0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 5 6 0.00 -0.01 -0.01 -0.14 0.07 -0.07 0.00 0.12 0.12 6 1 -0.21 -0.03 -0.22 -0.15 0.15 -0.15 0.09 0.25 0.09 7 1 0.21 -0.22 -0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 8 1 0.00 0.19 0.19 -0.29 0.00 0.00 0.00 0.17 0.17 9 6 0.00 0.01 -0.01 0.14 0.07 0.07 0.00 0.12 -0.12 10 1 0.00 -0.18 0.18 0.29 0.00 0.00 0.00 0.17 -0.17 11 1 -0.21 0.03 -0.21 0.15 0.15 0.15 -0.09 0.25 -0.09 12 1 0.21 0.21 -0.03 0.15 0.15 0.15 0.09 0.09 -0.25 13 6 0.00 0.01 0.01 -0.14 -0.07 0.07 0.00 -0.12 -0.12 14 1 0.00 -0.18 -0.18 -0.29 0.00 0.00 0.00 -0.17 -0.17 15 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 0.09 -0.25 -0.09 16 1 0.21 0.21 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 -- 271.1808 271.1808 271.1808 Red. masses -- 2.4782 2.4782 2.4782 Frc consts -- 0.1074 0.1074 0.1074 IR Inten -- 1.7702 1.7702 1.7702 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.10 0.14 0.03 0.03 0.00 -0.11 0.11 2 1 0.24 0.00 0.00 0.28 0.10 0.10 0.00 -0.18 0.18 3 1 0.06 -0.19 -0.20 0.14 -0.04 -0.05 -0.14 -0.31 0.04 4 1 0.06 -0.20 -0.19 0.14 -0.04 -0.05 0.14 -0.05 0.31 5 6 0.05 -0.10 0.10 0.00 -0.11 -0.10 0.14 0.03 -0.03 6 1 0.06 -0.19 0.20 -0.14 -0.32 -0.04 0.14 -0.04 0.04 7 1 0.06 -0.20 0.20 0.14 -0.05 -0.31 0.14 -0.04 0.04 8 1 0.25 0.00 0.01 0.00 -0.18 -0.18 0.27 0.10 -0.10 9 6 0.06 0.10 0.10 -0.14 0.04 0.03 0.00 -0.11 0.11 10 1 0.26 0.00 0.00 -0.27 0.10 0.10 0.00 -0.18 0.18 11 1 0.06 0.19 0.20 -0.14 -0.03 -0.04 0.14 -0.31 0.04 12 1 0.06 0.20 0.19 -0.14 -0.04 -0.04 -0.14 -0.05 0.31 13 6 0.05 0.10 -0.10 0.00 -0.10 -0.11 -0.14 0.03 -0.03 14 1 0.25 0.01 0.00 0.01 -0.18 -0.18 -0.27 0.10 -0.10 15 1 0.06 0.20 -0.20 0.14 -0.31 -0.05 -0.14 -0.04 0.04 16 1 0.06 0.20 -0.19 -0.14 -0.04 -0.32 -0.14 -0.04 0.04 17 15 -0.13 0.00 0.00 0.00 0.09 0.09 0.00 0.09 -0.09 10 11 12 A1 T2 T2 Frequencies -- 614.0987 755.9719 755.9719 Red. masses -- 3.9111 3.5928 3.5928 Frc consts -- 0.8690 1.2097 1.2097 IR Inten -- 0.0000 4.2865 4.2865 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 -0.02 -0.08 -0.08 0.19 0.17 0.17 2 1 0.14 0.14 0.14 -0.26 -0.20 -0.20 0.11 0.13 0.14 3 1 0.14 0.14 0.14 -0.05 0.04 0.06 0.18 0.21 0.22 4 1 0.14 0.14 0.14 -0.05 0.06 0.04 0.19 0.22 0.22 5 6 -0.15 -0.15 0.15 -0.07 -0.13 0.11 0.02 0.00 -0.07 6 1 -0.14 -0.14 0.14 -0.05 0.03 -0.02 0.18 0.18 -0.09 7 1 -0.14 -0.14 0.14 -0.14 -0.03 0.08 -0.13 -0.09 0.17 8 1 -0.14 -0.14 0.14 -0.27 -0.20 0.24 0.08 0.13 0.00 9 6 0.15 -0.15 -0.15 -0.12 0.16 0.16 -0.15 0.10 0.10 10 1 0.14 -0.14 -0.14 -0.28 0.24 0.24 0.05 0.00 0.01 11 1 0.14 -0.14 -0.14 -0.14 0.08 0.07 -0.13 0.20 0.22 12 1 0.14 -0.14 -0.14 -0.14 0.07 0.08 -0.13 0.22 0.20 13 6 -0.15 0.15 -0.15 -0.07 0.11 -0.13 0.02 -0.07 0.00 14 1 -0.14 0.14 -0.14 -0.27 0.24 -0.20 0.08 0.00 0.13 15 1 -0.14 0.14 -0.14 -0.14 0.07 -0.03 -0.12 0.17 -0.08 16 1 -0.14 0.14 -0.14 -0.05 -0.02 0.03 0.18 -0.09 0.19 17 15 0.00 0.00 0.00 0.17 -0.04 -0.04 -0.05 -0.12 -0.12 13 14 15 T2 T1 T1 Frequencies -- 755.9719 823.9275 823.9275 Red. masses -- 3.5928 1.1711 1.1711 Frc consts -- 1.2097 0.4684 0.4684 IR Inten -- 4.2865 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.04 -0.06 0.03 0.03 0.00 -0.03 0.03 2 1 0.00 -0.07 0.06 0.34 0.22 0.22 0.00 0.07 -0.07 3 1 -0.16 -0.19 -0.10 0.00 -0.17 -0.22 0.15 0.17 0.07 4 1 0.16 0.09 0.18 0.00 -0.22 -0.17 -0.15 -0.07 -0.17 5 6 -0.18 -0.14 0.14 0.00 -0.03 -0.03 -0.06 0.03 -0.03 6 1 -0.17 -0.22 0.23 0.15 0.17 -0.07 0.00 -0.17 0.22 7 1 -0.16 -0.23 0.21 -0.15 -0.07 0.17 0.00 -0.22 0.17 8 1 -0.03 -0.07 0.07 0.00 0.07 0.07 0.34 0.22 -0.22 9 6 0.00 0.03 -0.04 0.06 0.03 0.03 0.00 -0.03 0.03 10 1 0.00 -0.07 0.07 -0.34 0.22 0.22 0.00 0.07 -0.07 11 1 0.16 -0.19 -0.10 0.00 -0.17 -0.22 -0.15 0.17 0.07 12 1 -0.16 0.09 0.18 0.00 -0.22 -0.17 0.15 -0.07 -0.17 13 6 0.18 -0.14 0.14 0.00 -0.03 -0.03 0.06 0.03 -0.03 14 1 0.03 -0.07 0.07 0.00 0.07 0.07 -0.34 0.22 -0.22 15 1 0.17 -0.22 0.23 -0.15 0.17 -0.07 0.00 -0.17 0.22 16 1 0.16 -0.23 0.21 0.15 -0.07 0.17 0.00 -0.22 0.17 17 15 0.00 0.13 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.9275 973.4479 973.4479 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 0.00 -0.04 0.04 0.00 0.06 -0.06 0.07 -0.03 -0.03 2 1 0.00 0.11 -0.11 0.00 -0.10 0.10 -0.26 -0.19 -0.19 3 1 0.21 0.24 0.11 -0.22 -0.23 -0.12 0.01 0.13 0.18 4 1 -0.21 -0.11 -0.24 0.22 0.12 0.23 0.01 0.18 0.13 5 6 0.00 -0.04 -0.04 0.00 -0.06 -0.06 -0.07 0.03 -0.03 6 1 0.21 0.24 -0.11 0.22 0.23 -0.12 -0.01 -0.13 0.18 7 1 -0.21 -0.11 0.24 -0.22 -0.12 0.23 -0.01 -0.18 0.13 8 1 0.00 0.11 0.10 0.00 0.10 0.10 0.26 0.19 -0.19 9 6 0.00 0.04 -0.04 0.00 -0.06 0.06 0.07 0.03 0.03 10 1 0.00 -0.11 0.10 0.00 0.10 -0.10 -0.26 0.19 0.19 11 1 0.21 -0.24 -0.11 -0.22 0.23 0.12 0.01 -0.13 -0.18 12 1 -0.21 0.11 0.24 0.22 -0.12 -0.23 0.01 -0.18 -0.13 13 6 0.00 0.04 0.04 0.00 0.06 0.06 -0.07 -0.03 0.03 14 1 0.00 -0.11 -0.11 0.00 -0.10 -0.10 0.26 -0.19 0.19 15 1 0.21 -0.24 0.11 0.22 -0.23 0.12 -0.01 0.13 -0.18 16 1 -0.21 0.11 -0.24 -0.22 0.12 -0.23 -0.01 0.18 -0.13 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.2895 1013.2895 1013.2895 Red. masses -- 1.5923 1.5923 1.5923 Frc consts -- 0.9632 0.9632 0.9632 IR Inten -- 77.7360 77.7360 77.7360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.07 0.08 -0.03 -0.02 -0.03 0.04 0.04 2 1 0.03 0.16 -0.12 -0.25 -0.17 -0.19 0.19 0.14 0.14 3 1 0.26 0.25 0.10 0.03 0.18 0.23 0.03 -0.05 -0.09 4 1 -0.27 -0.15 -0.28 -0.02 0.20 0.12 0.03 -0.09 -0.05 5 6 0.02 -0.04 0.04 0.08 -0.03 0.02 0.01 0.07 0.07 6 1 -0.03 0.04 -0.09 0.03 0.17 -0.23 -0.26 -0.25 0.11 7 1 -0.03 0.09 -0.05 -0.02 0.21 -0.13 0.27 0.14 -0.28 8 1 -0.18 -0.14 0.13 -0.25 -0.17 0.19 -0.02 -0.15 -0.13 9 6 -0.01 -0.07 0.07 0.08 0.01 0.03 0.04 0.04 0.04 10 1 0.02 0.12 -0.16 -0.21 0.17 0.14 -0.23 0.17 0.17 11 1 -0.27 0.28 0.14 -0.02 -0.11 -0.18 -0.03 -0.07 -0.13 12 1 0.26 -0.10 -0.25 0.04 -0.21 -0.17 -0.03 -0.13 -0.07 13 6 -0.04 -0.04 0.04 0.07 0.01 -0.02 0.01 0.07 0.07 14 1 0.23 -0.17 0.17 -0.21 0.16 -0.14 -0.02 -0.13 -0.15 15 1 0.03 0.07 -0.13 -0.01 -0.12 0.18 0.27 -0.28 0.14 16 1 0.02 0.13 -0.08 0.03 -0.21 0.16 -0.26 0.11 -0.25 17 15 0.01 0.07 -0.07 -0.09 0.01 0.00 -0.01 -0.07 -0.07 22 23 24 T2 T2 T2 Frequencies -- 1362.0066 1362.0066 1362.0066 Red. masses -- 1.2053 1.2053 1.2053 Frc consts -- 1.3173 1.3173 1.3173 IR Inten -- 20.9580 20.9580 20.9580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.05 0.05 0.05 -0.04 -0.04 -0.04 2 1 -0.01 -0.02 0.01 -0.34 -0.14 -0.14 0.26 0.11 0.11 3 1 -0.02 -0.01 0.00 -0.13 -0.33 -0.15 0.12 0.26 0.10 4 1 0.00 -0.01 -0.02 -0.14 -0.15 -0.33 0.12 0.10 0.26 5 6 0.05 0.06 -0.06 0.00 0.00 0.01 -0.04 -0.03 0.03 6 1 -0.15 -0.35 0.16 0.00 0.02 -0.01 0.11 0.23 -0.09 7 1 -0.15 -0.16 0.35 0.02 0.00 -0.01 0.11 0.09 -0.23 8 1 -0.36 -0.15 0.15 0.01 -0.01 -0.02 0.23 0.10 -0.10 9 6 0.00 0.00 0.00 -0.05 0.06 0.06 -0.04 0.03 0.03 10 1 -0.01 -0.01 0.02 0.36 -0.15 -0.15 0.22 -0.10 -0.10 11 1 0.01 0.01 0.01 0.15 -0.35 -0.16 0.11 -0.23 -0.08 12 1 -0.01 0.00 0.00 0.15 -0.16 -0.35 0.11 -0.08 -0.23 13 6 -0.05 0.05 -0.05 0.00 0.00 0.00 -0.04 0.04 -0.04 14 1 0.34 -0.14 0.14 0.01 -0.02 -0.01 0.25 -0.11 0.11 15 1 0.14 -0.33 0.15 0.01 -0.01 0.00 0.12 -0.26 0.10 16 1 0.14 -0.15 0.33 -0.01 -0.01 0.01 0.12 -0.10 0.26 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 -- 1389.1713 1454.3167 1454.3167 Red. masses -- 1.1843 1.0489 1.0489 Frc consts -- 1.3466 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 -0.03 0.02 0.01 -0.01 -0.01 0.02 2 1 -0.24 -0.11 -0.11 -0.18 -0.14 0.00 -0.08 0.14 -0.20 3 1 -0.11 -0.24 -0.11 0.27 0.13 -0.17 0.17 -0.05 -0.21 4 1 -0.11 -0.11 -0.24 0.31 -0.26 0.05 0.07 0.03 0.13 5 6 -0.04 -0.04 0.04 0.01 -0.02 -0.01 -0.03 0.01 -0.02 6 1 0.11 0.24 -0.11 -0.07 -0.13 0.03 0.31 0.05 0.26 7 1 0.11 0.11 -0.24 -0.17 0.21 -0.05 0.27 -0.17 -0.13 8 1 0.24 0.11 -0.11 0.08 0.20 0.14 -0.18 0.00 0.14 9 6 0.04 -0.04 -0.04 0.03 0.02 0.01 0.01 -0.01 0.02 10 1 -0.24 0.11 0.11 0.18 -0.14 0.00 0.08 0.14 -0.20 11 1 -0.11 0.24 0.11 -0.26 0.13 -0.16 -0.17 -0.05 -0.21 12 1 -0.11 0.11 0.24 -0.31 -0.27 0.05 -0.07 0.03 0.13 13 6 -0.04 0.04 -0.04 -0.01 -0.02 -0.01 0.03 0.01 -0.02 14 1 0.24 -0.11 0.11 -0.08 0.20 0.14 0.18 0.00 0.14 15 1 0.11 -0.24 0.11 0.07 -0.13 0.03 -0.31 0.05 0.27 16 1 0.11 -0.11 0.24 0.17 0.21 -0.05 -0.26 -0.16 -0.13 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 -- 1454.3167 1461.7782 1461.7782 Red. masses -- 1.0489 1.0431 1.0431 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 0.00 0.02 -0.02 0.00 -0.02 0.02 -0.02 0.01 0.01 2 1 0.00 -0.26 0.26 0.00 0.25 -0.25 -0.17 -0.07 -0.07 3 1 -0.07 0.14 0.18 0.07 -0.14 -0.18 0.25 0.08 -0.19 4 1 0.08 -0.18 -0.14 -0.07 0.18 0.14 0.25 -0.19 0.08 5 6 0.00 0.02 0.02 0.00 0.02 0.02 0.02 -0.01 0.01 6 1 -0.08 0.14 -0.18 -0.07 0.14 -0.18 -0.25 -0.08 -0.19 7 1 0.07 -0.18 0.14 0.07 -0.18 0.14 -0.25 0.19 0.08 8 1 0.00 -0.25 -0.26 0.00 -0.25 -0.25 0.17 0.07 -0.07 9 6 0.00 -0.02 0.02 0.00 0.02 -0.02 -0.02 -0.01 -0.01 10 1 0.00 0.25 -0.26 0.00 -0.25 0.25 -0.17 0.07 0.07 11 1 -0.08 -0.14 -0.18 0.07 0.14 0.18 0.25 -0.08 0.19 12 1 0.07 0.18 0.14 -0.07 -0.18 -0.14 0.25 0.19 -0.08 13 6 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.02 0.01 -0.01 14 1 0.00 0.26 0.26 0.00 0.25 0.25 0.17 -0.07 0.07 15 1 -0.07 -0.14 0.18 -0.07 -0.14 0.18 -0.25 0.08 0.19 16 1 0.08 0.18 -0.14 0.07 0.18 -0.14 -0.25 -0.19 -0.08 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.2421 1481.2421 1481.2421 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3457 1.3457 1.3457 IR Inten -- 25.5298 25.5298 25.5298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.02 -0.01 -0.01 0.02 -0.01 -0.01 2 1 0.00 -0.31 0.31 0.12 0.05 0.05 0.17 0.07 0.07 3 1 -0.08 0.18 0.23 -0.20 -0.08 0.14 -0.23 -0.07 0.18 4 1 0.08 -0.23 -0.18 -0.20 0.13 -0.08 -0.24 0.18 -0.07 5 6 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.01 0.01 6 1 0.18 0.08 0.12 0.06 -0.19 0.22 -0.26 -0.06 -0.20 7 1 0.18 -0.12 -0.07 -0.09 0.24 -0.18 -0.24 0.17 0.09 8 1 -0.11 -0.05 0.04 0.01 0.31 0.30 0.18 0.05 -0.09 9 6 0.00 0.02 -0.02 -0.02 0.00 0.00 0.02 0.01 0.01 10 1 0.00 -0.31 0.31 -0.10 0.04 0.04 0.19 -0.07 -0.08 11 1 0.08 0.18 0.23 0.17 -0.07 0.11 -0.26 0.08 -0.20 12 1 -0.08 -0.23 -0.18 0.17 0.11 -0.07 -0.26 -0.19 0.08 13 6 0.02 0.01 0.00 0.00 -0.02 -0.02 0.02 0.01 -0.01 14 1 0.11 -0.05 0.04 0.01 0.30 0.31 0.18 -0.09 0.05 15 1 -0.19 0.08 0.12 -0.10 -0.18 0.24 -0.24 0.09 0.17 16 1 -0.19 -0.13 -0.07 0.06 0.21 -0.19 -0.25 -0.20 -0.06 17 15 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 34 35 36 T2 T2 T2 Frequencies -- 3063.1411 3063.1411 3063.1411 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7111 5.7111 5.7111 IR Inten -- 4.8814 4.8814 4.8814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 2 1 -0.18 0.18 0.18 -0.23 0.23 0.23 -0.01 0.01 0.01 3 1 0.17 -0.18 0.17 0.23 -0.23 0.23 0.01 -0.01 0.01 4 1 0.17 0.17 -0.17 0.23 0.23 -0.23 0.01 0.01 -0.01 5 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.02 0.02 -0.02 6 1 0.18 -0.18 -0.18 0.00 0.00 0.00 -0.22 0.23 0.22 7 1 0.18 0.18 0.18 -0.01 -0.01 -0.01 -0.22 -0.22 -0.23 8 1 -0.19 0.18 -0.18 0.01 -0.01 0.01 0.22 -0.22 0.22 9 6 -0.01 0.01 0.01 0.02 -0.02 -0.02 0.00 0.00 0.00 10 1 -0.16 -0.16 -0.16 0.24 0.24 0.24 -0.01 -0.01 -0.01 11 1 0.16 0.16 -0.15 -0.24 -0.25 0.24 0.02 0.02 -0.01 12 1 0.16 -0.16 0.16 -0.24 0.24 -0.25 0.01 -0.01 0.01 13 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 14 1 -0.15 -0.15 0.15 0.00 0.00 0.00 -0.25 -0.24 0.24 15 1 0.15 0.15 0.15 -0.01 -0.01 -0.01 0.25 0.25 0.25 16 1 0.15 -0.15 -0.15 0.00 0.00 0.00 0.25 -0.25 -0.25 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 -- 3065.2557 3156.3904 3156.3904 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7202 6.4909 6.4909 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.03 0.03 0.04 -0.02 -0.02 2 1 0.17 -0.17 -0.17 0.00 -0.01 0.01 -0.23 0.24 0.24 3 1 -0.17 0.17 -0.17 -0.21 0.20 -0.20 -0.11 0.12 -0.12 4 1 -0.17 -0.17 0.17 0.21 0.20 -0.20 -0.11 -0.12 0.12 5 6 -0.01 -0.01 0.01 0.00 0.03 0.03 -0.04 0.02 -0.02 6 1 0.17 -0.17 -0.17 0.21 -0.20 -0.20 0.11 -0.12 -0.12 7 1 0.17 0.17 0.17 -0.21 -0.20 -0.20 0.11 0.12 0.12 8 1 -0.17 0.17 -0.17 0.00 0.01 0.01 0.23 -0.24 0.24 9 6 0.01 -0.01 -0.01 0.00 0.03 -0.03 0.04 0.02 0.02 10 1 0.17 0.17 0.17 0.00 0.01 -0.01 -0.23 -0.24 -0.24 11 1 -0.17 -0.17 0.17 -0.21 -0.20 0.20 -0.11 -0.12 0.12 12 1 -0.17 0.17 -0.17 0.21 -0.20 0.20 -0.11 0.12 -0.12 13 6 -0.01 0.01 -0.01 0.00 -0.03 -0.03 -0.04 -0.02 0.02 14 1 -0.17 -0.17 0.17 0.00 -0.01 -0.01 0.23 0.24 -0.24 15 1 0.17 0.17 0.17 0.21 0.20 0.20 0.11 0.12 0.12 16 1 0.17 -0.17 -0.17 -0.21 0.20 0.20 0.11 -0.12 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3156.8843 3156.8843 3156.8843 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4810 6.4810 6.4810 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 0.02 0.01 -0.03 0.00 -0.03 0.03 2 1 -0.27 0.27 0.27 -0.10 0.10 0.10 0.00 0.00 0.01 3 1 -0.18 0.18 -0.19 0.09 -0.08 0.08 -0.21 0.20 -0.20 4 1 -0.08 -0.09 0.09 -0.19 -0.19 0.18 0.21 0.20 -0.20 5 6 -0.02 0.03 0.01 0.04 -0.01 0.03 0.00 -0.03 -0.03 6 1 0.19 -0.18 -0.19 -0.08 0.08 0.09 -0.21 0.20 0.20 7 1 -0.09 -0.08 -0.09 -0.18 -0.19 -0.18 0.21 0.20 0.20 8 1 0.10 -0.10 0.10 -0.27 0.27 -0.27 0.00 -0.01 -0.01 9 6 -0.04 -0.03 -0.01 -0.02 0.01 -0.03 0.00 0.03 -0.03 10 1 0.27 0.27 0.27 0.10 0.10 0.10 0.00 0.01 0.00 11 1 0.18 0.18 -0.19 -0.09 -0.08 0.08 -0.21 -0.20 0.20 12 1 0.08 -0.09 0.08 0.19 -0.19 0.18 0.21 -0.20 0.20 13 6 0.02 0.03 0.01 -0.04 -0.01 0.03 0.00 0.03 0.03 14 1 -0.10 -0.10 0.10 0.27 0.27 -0.27 0.00 0.01 0.01 15 1 -0.18 -0.18 -0.18 0.08 0.08 0.09 -0.21 -0.20 -0.20 16 1 0.09 -0.08 -0.08 0.18 -0.19 -0.18 0.21 -0.20 -0.20 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3158.8539 3158.8539 3158.8539 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4939 6.4939 6.4939 IR Inten -- 3.7156 3.7156 3.7156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.02 -0.02 0.04 -0.04 0.02 0.02 2 1 0.13 -0.13 -0.14 0.12 -0.13 -0.12 0.22 -0.23 -0.23 3 1 0.23 -0.23 0.24 -0.13 0.12 -0.12 0.11 -0.11 0.12 4 1 -0.12 -0.11 0.11 0.24 0.24 -0.23 0.12 0.13 -0.12 5 6 -0.02 0.04 0.02 0.02 0.02 0.04 -0.04 0.02 -0.02 6 1 0.24 -0.24 -0.24 0.12 -0.11 -0.11 0.11 -0.11 -0.12 7 1 -0.13 -0.12 -0.12 -0.23 -0.23 -0.22 0.12 0.13 0.13 8 1 0.12 -0.12 0.13 -0.12 0.12 -0.11 0.23 -0.23 0.23 9 6 0.02 0.04 -0.02 0.02 -0.02 0.04 -0.04 -0.02 -0.02 10 1 -0.11 -0.11 -0.12 -0.11 -0.12 -0.11 0.23 0.24 0.24 11 1 -0.23 -0.22 0.23 0.13 0.12 -0.12 0.12 0.12 -0.13 12 1 0.12 -0.11 0.12 -0.23 0.23 -0.23 0.12 -0.13 0.12 13 6 0.02 0.04 0.02 -0.02 0.02 0.04 -0.04 -0.02 0.02 14 1 -0.11 -0.11 0.12 0.12 0.13 -0.12 0.23 0.24 -0.24 15 1 -0.23 -0.23 -0.23 -0.12 -0.11 -0.11 0.13 0.13 0.14 16 1 0.13 -0.13 -0.13 0.23 -0.23 -0.23 0.11 -0.12 -0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.56534 545.56534 545.56534 X 0.98202 0.00000 -0.18876 Y 0.18876 0.00000 0.98202 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15876 0.15876 0.15876 Rotational constants (GHZ): 3.30802 3.30802 3.30802 Zero-point vibrational energy 401164.1 (Joules/Mol) 95.88052 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.21 281.73 281.73 281.73 321.11 (Kelvin) 321.11 390.17 390.17 390.17 883.55 1087.67 1087.67 1087.67 1185.45 1185.45 1185.45 1400.57 1400.57 1457.90 1457.90 1457.90 1959.62 1959.62 1959.62 1998.71 2092.43 2092.43 2092.43 2103.17 2103.17 2131.17 2131.17 2131.17 4407.17 4407.17 4407.17 4410.21 4541.34 4541.34 4542.05 4542.05 4542.05 4544.88 4544.88 4544.88 Zero-point correction= 0.152795 (Hartree/Particle) Thermal correction to Energy= 0.161286 Thermal correction to Enthalpy= 0.162230 Thermal correction to Gibbs Free Energy= 0.123666 Sum of electronic and zero-point Energies= -500.674235 Sum of electronic and thermal Energies= -500.665744 Sum of electronic and thermal Enthalpies= -500.664800 Sum of electronic and thermal Free Energies= -500.703365 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.209 30.246 81.166 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.431 24.284 20.078 Vibration 1 0.622 1.890 2.533 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 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.131185D-56 -56.882116 -130.975912 Total V=0 0.250443D+14 13.398710 30.851669 Vib (Bot) 0.319483D-68 -68.495553 -157.716838 Vib (Bot) 1 0.125208D+01 0.097632 0.224806 Vib (Bot) 2 0.101992D+01 0.008565 0.019721 Vib (Bot) 3 0.101992D+01 0.008565 0.019721 Vib (Bot) 4 0.101992D+01 0.008565 0.019721 Vib (Bot) 5 0.885090D+00 -0.053012 -0.122066 Vib (Bot) 6 0.885090D+00 -0.053012 -0.122066 Vib (Bot) 7 0.712237D+00 -0.147375 -0.339345 Vib (Bot) 8 0.712237D+00 -0.147375 -0.339345 Vib (Bot) 9 0.712237D+00 -0.147375 -0.339345 Vib (Bot) 10 0.239621D+00 -0.620476 -1.428698 Vib (V=0) 0.609920D+02 1.785273 4.110743 Vib (V=0) 1 0.184822D+01 0.266754 0.614224 Vib (V=0) 2 0.163588D+01 0.213752 0.492183 Vib (V=0) 3 0.163588D+01 0.213752 0.492183 Vib (V=0) 4 0.163588D+01 0.213752 0.492183 Vib (V=0) 5 0.151656D+01 0.180858 0.416442 Vib (V=0) 6 0.151656D+01 0.180858 0.416442 Vib (V=0) 7 0.137022D+01 0.136790 0.314971 Vib (V=0) 8 0.137022D+01 0.136790 0.314971 Vib (V=0) 9 0.137022D+01 0.136790 0.314971 Vib (V=0) 10 0.105445D+01 0.023027 0.053022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120209D+05 4.079935 9.394398 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007971 -0.000007971 -0.000007971 2 1 0.000006323 -0.000035014 -0.000035014 3 1 -0.000035014 0.000006323 -0.000035014 4 1 -0.000035014 -0.000035014 0.000006323 5 6 0.000007971 0.000007971 -0.000007971 6 1 0.000035014 -0.000006323 -0.000035014 7 1 0.000035014 0.000035014 0.000006323 8 1 -0.000006323 0.000035014 -0.000035014 9 6 -0.000007971 0.000007971 0.000007971 10 1 0.000006323 0.000035014 0.000035014 11 1 -0.000035014 -0.000006323 0.000035014 12 1 -0.000035014 0.000035014 -0.000006323 13 6 0.000007971 -0.000007971 0.000007971 14 1 -0.000006323 -0.000035014 0.000035014 15 1 0.000035014 0.000006323 0.000035014 16 1 0.000035014 -0.000035014 -0.000006323 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035014 RMS 0.000024521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00099 0.00153 0.00153 0.00153 0.00424 Eigenvalues --- 0.00424 0.00725 0.00725 0.00725 0.03885 Eigenvalues --- 0.03885 0.03885 0.03919 0.05246 0.05246 Eigenvalues --- 0.05246 0.06197 0.06197 0.09892 0.09892 Eigenvalues --- 0.09892 0.10178 0.10178 0.10178 0.11147 Eigenvalues --- 0.11147 0.16002 0.16002 0.16002 0.20338 Eigenvalues --- 0.35769 0.35769 0.35769 0.56673 0.64985 Eigenvalues --- 0.64985 0.64985 0.72692 0.72692 0.72692 Eigenvalues --- 0.83502 0.83502 0.83502 0.86477 0.86477 Angle between quadratic step and forces= 40.24 degrees. ClnCor: largest displacement from symmetrization is 6.44D-11 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-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 1.98202 -0.00001 0.00000 -0.00030 -0.00030 1.98172 Y1 1.98202 -0.00001 0.00000 -0.00030 -0.00030 1.98172 Z1 1.98202 -0.00001 0.00000 -0.00030 -0.00030 1.98172 X2 0.80288 0.00001 0.00000 -0.00043 -0.00043 0.80245 Y2 3.18172 -0.00004 0.00000 -0.00048 -0.00048 3.18125 Z2 3.18172 -0.00004 0.00000 -0.00048 -0.00048 3.18125 X3 3.18172 -0.00004 0.00000 -0.00048 -0.00048 3.18125 Y3 0.80288 0.00001 0.00000 -0.00043 -0.00043 0.80245 Z3 3.18172 -0.00004 0.00000 -0.00048 -0.00048 3.18125 X4 3.18172 -0.00004 0.00000 -0.00048 -0.00048 3.18125 Y4 3.18172 -0.00004 0.00000 -0.00048 -0.00048 3.18125 Z4 0.80288 0.00001 0.00000 -0.00043 -0.00043 0.80245 X5 -1.98202 0.00001 0.00000 0.00030 0.00030 -1.98172 Y5 -1.98202 0.00001 0.00000 0.00030 0.00030 -1.98172 Z5 1.98202 -0.00001 0.00000 -0.00030 -0.00030 1.98172 X6 -3.18172 0.00004 0.00000 0.00048 0.00048 -3.18125 Y6 -0.80288 -0.00001 0.00000 0.00043 0.00043 -0.80245 Z6 3.18172 -0.00004 0.00000 -0.00048 -0.00048 3.18125 X7 -3.18172 0.00004 0.00000 0.00048 0.00048 -3.18125 Y7 -3.18172 0.00004 0.00000 0.00048 0.00048 -3.18125 Z7 0.80288 0.00001 0.00000 -0.00043 -0.00043 0.80245 X8 -0.80288 -0.00001 0.00000 0.00043 0.00043 -0.80245 Y8 -3.18172 0.00004 0.00000 0.00048 0.00048 -3.18125 Z8 3.18172 -0.00004 0.00000 -0.00048 -0.00048 3.18125 X9 1.98202 -0.00001 0.00000 -0.00030 -0.00030 1.98172 Y9 -1.98202 0.00001 0.00000 0.00030 0.00030 -1.98172 Z9 -1.98202 0.00001 0.00000 0.00030 0.00030 -1.98172 X10 0.80288 0.00001 0.00000 -0.00043 -0.00043 0.80245 Y10 -3.18172 0.00004 0.00000 0.00048 0.00048 -3.18125 Z10 -3.18172 0.00004 0.00000 0.00048 0.00048 -3.18125 X11 3.18172 -0.00004 0.00000 -0.00048 -0.00048 3.18125 Y11 -0.80288 -0.00001 0.00000 0.00043 0.00043 -0.80245 Z11 -3.18172 0.00004 0.00000 0.00048 0.00048 -3.18125 X12 3.18172 -0.00004 0.00000 -0.00048 -0.00048 3.18125 Y12 -3.18172 0.00004 0.00000 0.00048 0.00048 -3.18125 Z12 -0.80288 -0.00001 0.00000 0.00043 0.00043 -0.80245 X13 -1.98202 0.00001 0.00000 0.00030 0.00030 -1.98172 Y13 1.98202 -0.00001 0.00000 -0.00030 -0.00030 1.98172 Z13 -1.98202 0.00001 0.00000 0.00030 0.00030 -1.98172 X14 -0.80288 -0.00001 0.00000 0.00043 0.00043 -0.80245 Y14 3.18172 -0.00004 0.00000 -0.00048 -0.00048 3.18125 Z14 -3.18172 0.00004 0.00000 0.00048 0.00048 -3.18125 X15 -3.18172 0.00004 0.00000 0.00048 0.00048 -3.18125 Y15 0.80288 0.00001 0.00000 -0.00043 -0.00043 0.80245 Z15 -3.18172 0.00004 0.00000 0.00048 0.00048 -3.18125 X16 -3.18172 0.00004 0.00000 0.00048 0.00048 -3.18125 Y16 3.18172 -0.00004 0.00000 -0.00048 -0.00048 3.18125 Z16 -0.80288 -0.00001 0.00000 0.00043 0.00043 -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 0.000035 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000475 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-1.975649D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-112|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)|AF18 16|17-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connecti vity integral=grid=ultrafine||PMe4 Freq 4||1,1|C,1.04884,1.04884,1.048 84|H,0.424867,1.683695,1.683695|H,1.683695,0.424867,1.683695|H,1.68369 5,1.683695,0.424867|C,-1.04884,-1.04884,1.04884|H,-1.683695,-0.424867, 1.683695|H,-1.683695,-1.683695,0.424867|H,-0.424867,-1.683695,1.683695 |C,1.04884,-1.04884,-1.04884|H,0.424867,-1.683695,-1.683695|H,1.683695 ,-0.424867,-1.683695|H,1.683695,-1.683695,-0.424867|C,-1.04884,1.04884 ,-1.04884|H,-0.424867,1.683695,-1.683695|H,-1.683695,0.424867,-1.68369 5|H,-1.683695,1.683695,-0.424867|P,0.,0.,0.||Version=EM64W-G09RevD.01| State=1-A1|HF=-500.8270302|RMSD=3.347e-009|RMSF=2.452e-005|ZeroPoint=0 .1527953|Thermal=0.1612863|Dipole=0.,0.,0.|DipoleDeriv=-0.2695347,0.00 58538,0.0058538,0.0058538,-0.2695347,0.0058538,0.0058538,0.0058538,-0. 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N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 3 minutes 56.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 14:04:01 2018.