Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8980. 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 21-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw4717\Desktop\3rdyearlab\JUN_PCH3_4_FREQ.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- jun P(CH3)4 freq ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.8164 H 0.89042 -0.51408 2.18803 H 0. 1.02816 2.18803 H -0.89042 -0.51408 2.18803 C 0. -1.71252 -0.60547 H -0.89042 -2.23426 -0.24466 H 0. -1.72017 -1.69871 H 0.89042 -2.23426 -0.24466 C -1.48309 0.85626 -0.60547 H -1.48971 1.88825 -0.24466 H -1.48971 0.86009 -1.69871 H -2.38013 0.34601 -0.24466 C 1.48309 0.85626 -0.60547 H 2.38013 0.34601 -0.24466 H 1.48971 0.86009 -1.69871 H 1.48971 1.88825 -0.24466 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816403 2 1 0 0.890416 -0.514082 2.188032 3 1 0 0.000000 1.028164 2.188032 4 1 0 -0.890416 -0.514082 2.188032 5 6 0 0.000000 -1.712522 -0.605468 6 1 0 -0.890416 -2.234257 -0.244663 7 1 0 0.000000 -1.720175 -1.698707 8 1 0 0.890416 -2.234257 -0.244663 9 6 0 -1.483087 0.856261 -0.605468 10 1 0 -1.489715 1.888252 -0.244663 11 1 0 -1.489715 0.860087 -1.698707 12 1 0 -2.380131 0.346005 -0.244663 13 6 0 1.483087 0.856261 -0.605468 14 1 0 2.380131 0.346005 -0.244663 15 1 0 1.489715 0.860087 -1.698707 16 1 0 1.489715 1.888252 -0.244663 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093266 0.000000 3 H 1.093266 1.780833 0.000000 4 H 1.093266 1.780833 1.780833 0.000000 5 C 2.966174 3.167450 3.913438 3.167450 0.000000 6 H 3.167450 3.471076 4.165841 2.979430 1.093266 7 H 3.913438 4.165841 4.760263 4.165841 1.093266 8 H 3.167450 2.979430 4.165841 3.471076 1.093266 9 C 2.966174 3.913438 3.167450 3.167450 2.966174 10 H 3.167450 4.165841 2.979430 3.471076 3.913438 11 H 3.913438 4.760263 4.165841 4.165841 3.167450 12 H 3.167450 4.165841 3.471076 2.979430 3.167450 13 C 2.966174 3.167450 3.167450 3.913438 2.966174 14 H 3.167450 2.979430 3.471076 4.165841 3.167450 15 H 3.913438 4.165841 4.165841 4.760263 3.167450 16 H 3.167450 3.471076 2.979430 4.165841 3.913438 17 P 1.816403 2.417562 2.417562 2.417562 1.816403 6 7 8 9 10 6 H 0.000000 7 H 1.780833 0.000000 8 H 1.780833 1.780833 0.000000 9 C 3.167450 3.167450 3.913438 0.000000 10 H 4.165841 4.165841 4.760263 1.093266 0.000000 11 H 3.471076 2.979430 4.165841 1.093266 1.780833 12 H 2.979430 3.471076 4.165841 1.093265 1.780833 13 C 3.913438 3.167450 3.167450 2.966174 3.167450 14 H 4.165841 3.471076 2.979430 3.913438 4.165841 15 H 4.165841 2.979430 3.471076 3.167450 3.471076 16 H 4.760263 4.165841 4.165841 3.167450 2.979430 17 P 2.417562 2.417562 2.417562 1.816403 2.417562 11 12 13 14 15 11 H 0.000000 12 H 1.780833 0.000000 13 C 3.167450 3.913438 0.000000 14 H 4.165841 4.760263 1.093265 0.000000 15 H 2.979430 4.165841 1.093266 1.780833 0.000000 16 H 3.471076 4.165841 1.093266 1.780833 1.780833 17 P 2.417562 2.417562 1.816403 2.417562 2.417562 16 17 16 H 0.000000 17 P 2.417562 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 1.048701 1.048701 1.048701 2 1 0 1.683007 0.423768 1.683007 3 1 0 1.683007 1.683007 0.423768 4 1 0 0.423768 1.683007 1.683007 5 6 0 -1.048701 -1.048701 1.048701 6 1 0 -1.683007 -0.423768 1.683007 7 1 0 -1.683007 -1.683007 0.423768 8 1 0 -0.423768 -1.683007 1.683007 9 6 0 -1.048701 1.048701 -1.048701 10 1 0 -0.423768 1.683007 -1.683007 11 1 0 -1.683007 0.423768 -1.683007 12 1 0 -1.683007 1.683007 -0.423768 13 6 0 1.048701 -1.048701 -1.048701 14 1 0 1.683007 -1.683007 -0.423768 15 1 0 0.423768 -1.683007 -1.683007 16 1 0 1.683007 -0.423768 -1.683007 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095987 3.3095987 3.3095987 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 262.7011352280 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827173588 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10551555D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59211271. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.21D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.64D-02 3.20D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.77D-04 4.41D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.98D-06 4.91D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.04D-08 2.71D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.45D-11 1.96D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.54D-13 9.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34268 -10.37616 -10.37616 -10.37616 -10.37615 Alpha occ. eigenvalues -- -6.80812 -4.96967 -4.96967 -4.96967 -0.99283 Alpha occ. eigenvalues -- -0.89090 -0.89090 -0.89090 -0.73285 -0.63384 Alpha occ. eigenvalues -- -0.63384 -0.63384 -0.60240 -0.60240 -0.57889 Alpha occ. eigenvalues -- -0.57889 -0.57889 -0.53919 -0.53919 -0.53919 Alpha virt. eigenvalues -- -0.10999 -0.10999 -0.10999 -0.10170 -0.05098 Alpha virt. eigenvalues -- -0.04117 -0.04117 -0.03840 -0.03840 -0.03840 Alpha virt. eigenvalues -- 0.00628 0.00628 0.00628 0.02560 0.02560 Alpha virt. eigenvalues -- 0.02560 0.19738 0.19738 0.19738 0.24753 Alpha virt. eigenvalues -- 0.24753 0.29693 0.43555 0.43555 0.43555 Alpha virt. eigenvalues -- 0.46703 0.46703 0.46703 0.47370 0.56962 Alpha virt. eigenvalues -- 0.56962 0.57686 0.57686 0.57686 0.68541 Alpha virt. eigenvalues -- 0.68541 0.68541 0.69741 0.69741 0.69741 Alpha virt. eigenvalues -- 0.71089 0.71612 0.71612 0.71612 0.74119 Alpha virt. eigenvalues -- 0.74119 0.81634 0.81634 0.81634 1.09596 Alpha virt. eigenvalues -- 1.09596 1.09596 1.22835 1.22835 1.22835 Alpha virt. eigenvalues -- 1.23809 1.30752 1.30752 1.50613 1.50613 Alpha virt. eigenvalues -- 1.50613 1.75133 1.85201 1.85201 1.85201 Alpha virt. eigenvalues -- 1.85299 1.87367 1.87367 1.87946 1.87946 Alpha virt. eigenvalues -- 1.87946 1.93236 1.93236 1.93236 1.96570 Alpha virt. eigenvalues -- 1.96570 1.96570 2.14739 2.14739 2.14739 Alpha virt. eigenvalues -- 2.19192 2.19192 2.19192 2.19497 2.19497 Alpha virt. eigenvalues -- 2.41846 2.47390 2.47390 2.47390 2.61148 Alpha virt. eigenvalues -- 2.61148 2.65378 2.65378 2.65378 2.67387 Alpha virt. eigenvalues -- 2.67387 2.67387 2.95850 3.00690 3.00690 Alpha virt. eigenvalues -- 3.00690 3.22442 3.22442 3.22442 3.24319 Alpha virt. eigenvalues -- 3.24319 3.25125 3.25125 3.25125 3.35000 Alpha virt. eigenvalues -- 4.26259 4.27358 4.27358 4.27358 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34268 -10.37616 -10.37616 -10.37616 -10.37615 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 5 2PZ -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 6 3S 0.00069 -0.00777 -0.00777 -0.00777 -0.00964 7 3PX 0.00004 0.00027 0.00047 0.00027 0.00135 8 3PY 0.00004 0.00027 0.00027 0.00047 0.00135 9 3PZ 0.00004 0.00047 0.00027 0.00027 0.00135 10 4XX -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 12 4ZZ -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 13 4XY -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 14 4XZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 15 4YZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 17 2S -0.00033 0.00082 0.00082 0.00157 0.00047 18 3PX 0.00003 0.00009 0.00006 0.00001 0.00008 19 3PY -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 20 3PZ 0.00003 0.00006 0.00009 0.00001 0.00008 21 3 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 22 2S -0.00033 0.00157 0.00082 0.00082 0.00047 23 3PX 0.00003 0.00001 0.00006 0.00009 0.00008 24 3PY 0.00003 0.00001 0.00009 0.00006 0.00008 25 3PZ -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 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 -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 29 3PY 0.00003 0.00009 0.00001 0.00006 0.00008 30 3PZ 0.00003 0.00006 0.00001 0.00009 0.00008 31 5 C 1S 0.00000 0.49646 -0.49646 -0.49646 0.49650 32 2S 0.00007 0.02504 -0.02504 -0.02504 0.02531 33 2PX 0.00005 0.00011 -0.00016 -0.00011 0.00011 34 2PY 0.00005 0.00011 -0.00011 -0.00016 0.00011 35 2PZ -0.00005 -0.00016 0.00011 0.00011 -0.00011 36 3S 0.00069 -0.00777 0.00777 0.00777 -0.00964 37 3PX -0.00004 -0.00027 0.00047 0.00027 -0.00135 38 3PY -0.00004 -0.00027 0.00027 0.00047 -0.00135 39 3PZ 0.00004 0.00047 -0.00027 -0.00027 0.00135 40 4XX -0.00004 -0.00453 0.00447 0.00453 -0.00452 41 4YY -0.00004 -0.00453 0.00453 0.00447 -0.00452 42 4ZZ -0.00004 -0.00447 0.00453 0.00453 -0.00452 43 4XY -0.00008 -0.00008 0.00005 0.00005 -0.00012 44 4XZ 0.00008 0.00005 -0.00005 -0.00008 0.00012 45 4YZ 0.00008 0.00005 -0.00008 -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 -0.00009 0.00006 0.00001 -0.00008 49 3PY 0.00001 0.00007 -0.00007 -0.00010 0.00009 50 3PZ 0.00003 0.00006 -0.00009 -0.00001 0.00008 51 7 H 1S -0.00007 -0.00009 0.00005 0.00005 0.00000 52 2S -0.00033 0.00157 -0.00082 -0.00082 0.00047 53 3PX -0.00003 -0.00001 0.00006 0.00009 -0.00008 54 3PY -0.00003 -0.00001 0.00009 0.00006 -0.00008 55 3PZ -0.00001 -0.00010 0.00007 0.00007 -0.00009 56 8 H 1S -0.00007 -0.00005 0.00009 0.00005 0.00000 57 2S -0.00033 0.00082 -0.00157 -0.00082 0.00047 58 3PX 0.00001 0.00007 -0.00010 -0.00007 0.00009 59 3PY -0.00003 -0.00009 0.00001 0.00006 -0.00008 60 3PZ 0.00003 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0.34128 38 3PY 0.34128 39 3PZ 0.34128 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51540 47 2S 0.27858 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51540 52 2S 0.27858 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51540 57 2S 0.27858 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68073 63 2PX 0.71154 64 2PY 0.71154 65 2PZ 0.71154 66 3S 0.69074 67 3PX 0.34128 68 3PY 0.34128 69 3PZ 0.34128 70 4XX -0.01113 71 4YY -0.01113 72 4ZZ -0.01113 73 4XY 0.00731 74 4XZ 0.00731 75 4YZ 0.00731 76 10 H 1S 0.51540 77 2S 0.27858 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51540 82 2S 0.27858 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51540 87 2S 0.27858 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68073 93 2PX 0.71154 94 2PY 0.71154 95 2PZ 0.71154 96 3S 0.69074 97 3PX 0.34128 98 3PY 0.34128 99 3PZ 0.34128 100 4XX -0.01113 101 4YY -0.01113 102 4ZZ -0.01113 103 4XY 0.00731 104 4XZ 0.00731 105 4YZ 0.00731 106 14 H 1S 0.51540 107 2S 0.27858 108 3PX 0.00442 109 3PY 0.00442 110 3PZ 0.00399 111 15 H 1S 0.51540 112 2S 0.27858 113 3PX 0.00399 114 3PY 0.00442 115 3PZ 0.00442 116 16 H 1S 0.51540 117 2S 0.27858 118 3PX 0.00442 119 3PY 0.00399 120 3PZ 0.00442 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21029 127 3PX 0.79632 128 3PY 0.79632 129 3PZ 0.79632 130 4S 0.15036 131 4PX 0.13245 132 4PY 0.13245 133 4PZ 0.13245 134 5XX 0.00067 135 5YY 0.00067 136 5ZZ 0.00067 137 5XY 0.05763 138 5XZ 0.05763 139 5YZ 0.05763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135279 0.377546 0.377546 0.377546 -0.032270 -0.001799 2 H 0.377546 0.484063 -0.016321 -0.016321 -0.001799 -0.000138 3 H 0.377546 -0.016321 0.484063 -0.016321 0.001671 0.000006 4 H 0.377546 -0.016321 -0.016321 0.484063 -0.001799 0.000789 5 C -0.032270 -0.001799 0.001671 -0.001799 5.135279 0.377546 6 H -0.001799 -0.000138 0.000006 0.000789 0.377546 0.484063 7 H 0.001671 0.000006 -0.000029 0.000006 0.377546 -0.016321 8 H -0.001799 0.000789 0.000006 -0.000138 0.377546 -0.016321 9 C -0.032270 0.001671 -0.001799 -0.001799 -0.032270 -0.001799 10 H -0.001799 0.000006 0.000789 -0.000138 0.001671 0.000006 11 H 0.001671 -0.000029 0.000006 0.000006 -0.001799 -0.000138 12 H -0.001799 0.000006 -0.000138 0.000789 -0.001799 0.000789 13 C -0.032270 -0.001799 -0.001799 0.001671 -0.032270 0.001671 14 H -0.001799 0.000789 -0.000138 0.000006 -0.001799 0.000006 15 H 0.001671 0.000006 0.000006 -0.000029 -0.001799 0.000006 16 H -0.001799 -0.000138 0.000789 0.000006 0.001671 -0.000029 17 P 0.345089 -0.021528 -0.021528 -0.021528 0.345089 -0.021528 7 8 9 10 11 12 1 C 0.001671 -0.001799 -0.032270 -0.001799 0.001671 -0.001799 2 H 0.000006 0.000789 0.001671 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001799 0.000789 0.000006 -0.000138 4 H 0.000006 -0.000138 -0.001799 -0.000138 0.000006 0.000789 5 C 0.377546 0.377546 -0.032270 0.001671 -0.001799 -0.001799 6 H -0.016321 -0.016321 -0.001799 0.000006 -0.000138 0.000789 7 H 0.484063 -0.016321 -0.001799 0.000006 0.000789 -0.000138 8 H -0.016321 0.484063 0.001671 -0.000029 0.000006 0.000006 9 C -0.001799 0.001671 5.135279 0.377546 0.377546 0.377546 10 H 0.000006 -0.000029 0.377546 0.484063 -0.016321 -0.016321 11 H 0.000789 0.000006 0.377546 -0.016321 0.484063 -0.016321 12 H -0.000138 0.000006 0.377546 -0.016321 -0.016321 0.484063 13 C -0.001799 -0.001799 -0.032270 -0.001799 -0.001799 0.001671 14 H -0.000138 0.000789 0.001671 0.000006 0.000006 -0.000029 15 H 0.000789 -0.000138 -0.001799 -0.000138 0.000789 0.000006 16 H 0.000006 0.000006 -0.001799 0.000789 -0.000138 0.000006 17 P -0.021528 -0.021528 0.345089 -0.021528 -0.021528 -0.021528 13 14 15 16 17 1 C -0.032270 -0.001799 0.001671 -0.001799 0.345089 2 H -0.001799 0.000789 0.000006 -0.000138 -0.021528 3 H -0.001799 -0.000138 0.000006 0.000789 -0.021528 4 H 0.001671 0.000006 -0.000029 0.000006 -0.021528 5 C -0.032270 -0.001799 -0.001799 0.001671 0.345089 6 H 0.001671 0.000006 0.000006 -0.000029 -0.021528 7 H -0.001799 -0.000138 0.000789 0.000006 -0.021528 8 H -0.001799 0.000789 -0.000138 0.000006 -0.021528 9 C -0.032270 0.001671 -0.001799 -0.001799 0.345089 10 H -0.001799 0.000006 -0.000138 0.000789 -0.021528 11 H -0.001799 0.000006 0.000789 -0.000138 -0.021528 12 H 0.001671 -0.000029 0.000006 0.000006 -0.021528 13 C 5.135279 0.377546 0.377546 0.377546 0.345089 14 H 0.377546 0.484063 -0.016321 -0.016321 -0.021528 15 H 0.377546 -0.016321 0.484063 -0.016321 -0.021528 16 H 0.377546 -0.016321 -0.016321 0.484063 -0.021528 17 P 0.345089 -0.021528 -0.021528 -0.021528 13.154628 Mulliken charges: 1 1 C -0.510415 2 H 0.193192 3 H 0.193192 4 H 0.193192 5 C -0.510415 6 H 0.193192 7 H 0.193192 8 H 0.193192 9 C -0.510415 10 H 0.193192 11 H 0.193192 12 H 0.193192 13 C -0.510415 14 H 0.193192 15 H 0.193192 16 H 0.193192 17 P 0.723355 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069161 5 C 0.069161 9 C 0.069161 13 C 0.069161 17 P 0.723355 APT charges: 1 1 C -0.269476 2 H 0.068688 3 H 0.068688 4 H 0.068688 5 C -0.269476 6 H 0.068688 7 H 0.068688 8 H 0.068688 9 C -0.269476 10 H 0.068688 11 H 0.068688 12 H 0.068688 13 C -0.269476 14 H 0.068688 15 H 0.068688 16 H 0.068688 17 P 1.253653 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063413 5 C -0.063413 9 C -0.063413 13 C -0.063413 17 P 1.253653 Electronic spatial extent (au): = 602.9790 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= -31.2726 YY= -31.2726 ZZ= -31.2726 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= 1.9475 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8546 YYYY= -246.8546 ZZZZ= -246.8546 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4276 XXZZ= -74.4276 YYZZ= -74.4276 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.627011352280D+02 E-N=-1.693620485357D+03 KE= 4.978555071185D+02 Symmetry A KE= 2.853343510056D+02 Symmetry B1 KE= 7.084038537096D+01 Symmetry B2 KE= 7.084038537096D+01 Symmetry B3 KE= 7.084038537096D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342680 106.043703 2 (T2)--O -10.376159 15.881643 3 (T2)--O -10.376159 15.881643 4 (T2)--O -10.376159 15.881643 5 (A1)--O -10.376154 15.882448 6 (A1)--O -6.808125 15.682414 7 (T2)--O -4.969666 14.704831 8 (T2)--O -4.969666 14.704831 9 (T2)--O -4.969666 14.704831 10 (A1)--O -0.992827 1.499107 11 (T2)--O -0.890896 1.374252 12 (T2)--O -0.890896 1.374252 13 (T2)--O -0.890896 1.374252 14 (A1)--O -0.732845 1.628185 15 (T2)--O -0.633845 1.029227 16 (T2)--O -0.633845 1.029227 17 (T2)--O -0.633845 1.029227 18 (E)--O -0.602403 0.965659 19 (E)--O -0.602403 0.965659 20 (T1)--O -0.578890 1.048201 21 (T1)--O -0.578890 1.048201 22 (T1)--O -0.578890 1.048201 23 (T2)--O -0.539188 1.382039 24 (T2)--O -0.539188 1.382039 25 (T2)--O -0.539188 1.382039 26 (T2)--V -0.109988 1.504357 27 (T2)--V -0.109988 1.504357 28 (T2)--V -0.109988 1.504357 29 (A1)--V -0.101702 0.892600 30 (A1)--V -0.050976 2.725870 31 (E)--V -0.041173 0.829405 32 (E)--V -0.041173 0.829405 33 (T2)--V -0.038398 0.862572 34 (T2)--V -0.038398 0.862572 35 (T2)--V -0.038398 0.862572 36 (T2)--V 0.006284 1.144171 37 (T2)--V 0.006284 1.144171 38 (T2)--V 0.006284 1.144171 39 (T1)--V 0.025595 1.012102 40 (T1)--V 0.025595 1.012102 41 (T1)--V 0.025595 1.012102 42 (T2)--V 0.197381 1.951113 43 (T2)--V 0.197381 1.951113 44 (T2)--V 0.197381 1.951113 45 (E)--V 0.247525 1.735040 46 (E)--V 0.247525 1.735040 47 (A1)--V 0.296932 1.651409 48 (T2)--V 0.435555 1.925620 49 (T2)--V 0.435555 1.925620 50 (T2)--V 0.435555 1.925620 51 (T2)--V 0.467029 1.878210 52 (T2)--V 0.467029 1.878210 53 (T2)--V 0.467029 1.878210 54 (A1)--V 0.473701 1.859978 55 (E)--V 0.569615 1.890856 56 (E)--V 0.569615 1.890856 57 (T1)--V 0.576858 1.779907 58 (T1)--V 0.576858 1.779907 59 (T1)--V 0.576858 1.779907 60 (T2)--V 0.685408 2.265698 61 (T2)--V 0.685408 2.265698 62 (T2)--V 0.685408 2.265698 63 (T1)--V 0.697411 2.477147 64 (T1)--V 0.697411 2.477147 65 (T1)--V 0.697411 2.477147 66 (A1)--V 0.710885 2.551640 67 (T2)--V 0.716119 2.657257 68 (T2)--V 0.716119 2.657257 69 (T2)--V 0.716119 2.657257 70 (E)--V 0.741189 2.422368 71 (E)--V 0.741189 2.422368 72 (T2)--V 0.816336 2.752666 73 (T2)--V 0.816336 2.752666 74 (T2)--V 0.816336 2.752666 75 (T2)--V 1.095959 2.255325 76 (T2)--V 1.095959 2.255325 77 (T2)--V 1.095959 2.255325 78 (T1)--V 1.228351 2.454750 79 (T1)--V 1.228351 2.454750 80 (T1)--V 1.228351 2.454750 81 (A1)--V 1.238092 2.314224 82 (E)--V 1.307524 2.554478 83 (E)--V 1.307524 2.554478 84 (T2)--V 1.506129 2.729893 85 (T2)--V 1.506129 2.729893 86 (T2)--V 1.506129 2.729893 87 (A1)--V 1.751330 3.728958 88 (T1)--V 1.852005 2.841347 89 (T1)--V 1.852005 2.841347 90 (T1)--V 1.852005 2.841347 91 (A2)--V 1.852990 2.835377 92 (E)--V 1.873667 3.112755 93 (E)--V 1.873667 3.112755 94 (T2)--V 1.879458 3.195993 95 (T2)--V 1.879458 3.195993 96 (T2)--V 1.879458 3.195993 97 (T1)--V 1.932358 3.276293 98 (T1)--V 1.932358 3.276293 99 (T1)--V 1.932358 3.276293 100 (T2)--V 1.965704 3.592633 101 (T2)--V 1.965704 3.592633 102 (T2)--V 1.965704 3.592633 103 (T1)--V 2.147387 3.209853 104 (T1)--V 2.147387 3.209853 105 (T1)--V 2.147387 3.209853 106 (T2)--V 2.191923 3.329080 107 (T2)--V 2.191923 3.329080 108 (T2)--V 2.191923 3.329080 109 (E)--V 2.194965 3.380315 110 (E)--V 2.194965 3.380315 111 (A1)--V 2.418458 3.506053 112 (T2)--V 2.473901 3.538904 113 (T2)--V 2.473901 3.538904 114 (T2)--V 2.473901 3.538904 115 (E)--V 2.611481 3.784134 116 (E)--V 2.611481 3.784134 117 (T1)--V 2.653780 3.780623 118 (T1)--V 2.653780 3.780623 119 (T1)--V 2.653780 3.780623 120 (T2)--V 2.673871 3.825394 121 (T2)--V 2.673871 3.825394 122 (T2)--V 2.673871 3.825394 123 (A1)--V 2.958505 5.191528 124 (T2)--V 3.006903 4.926102 125 (T2)--V 3.006903 4.926102 126 (T2)--V 3.006903 4.926102 127 (T2)--V 3.224421 5.073532 128 (T2)--V 3.224421 5.073532 129 (T2)--V 3.224421 5.073532 130 (E)--V 3.243194 5.076234 131 (E)--V 3.243194 5.076234 132 (T1)--V 3.251252 5.055462 133 (T1)--V 3.251252 5.055462 134 (T1)--V 3.251252 5.055462 135 (A1)--V 3.350004 10.516170 136 (A1)--V 4.262587 9.986279 137 (T2)--V 4.273578 10.005038 138 (T2)--V 4.273578 10.005038 139 (T2)--V 4.273578 10.005038 Total kinetic energy from orbitals= 4.978555071185D+02 Exact polarizability: 60.517 0.000 60.517 0.000 0.000 60.517 Approx polarizability: 83.302 0.000 83.302 0.000 0.000 83.302 ******************************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: jun P(CH3)4 freq Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25529 2 C 1 S Val( 2S) 1.20594 -0.52904 3 C 1 S Ryd( 3S) 0.00142 1.00811 4 C 1 S Ryd( 4S) 0.00001 4.10834 5 C 1 px Val( 2p) 1.28191 -0.31707 6 C 1 px Ryd( 3p) 0.00146 0.48982 7 C 1 py Val( 2p) 1.28191 -0.31707 8 C 1 py Ryd( 3p) 0.00146 0.48982 9 C 1 pz Val( 2p) 1.28191 -0.31707 10 C 1 pz Ryd( 3p) 0.00146 0.48982 11 C 1 dxy Ryd( 3d) 0.00094 2.23940 12 C 1 dxz Ryd( 3d) 0.00094 2.23940 13 C 1 dyz Ryd( 3d) 0.00094 2.23940 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75466 15 C 1 dz2 Ryd( 3d) 0.00010 1.75466 16 H 2 S Val( 1S) 0.70121 -0.07631 17 H 2 S Ryd( 2S) 0.00056 0.49634 18 H 2 px Ryd( 2p) 0.00017 2.37106 19 H 2 py Ryd( 2p) 0.00014 2.35360 20 H 2 pz Ryd( 2p) 0.00017 2.37106 21 H 3 S Val( 1S) 0.70121 -0.07631 22 H 3 S Ryd( 2S) 0.00056 0.49634 23 H 3 px Ryd( 2p) 0.00017 2.37106 24 H 3 py Ryd( 2p) 0.00017 2.37106 25 H 3 pz Ryd( 2p) 0.00014 2.35360 26 H 4 S Val( 1S) 0.70121 -0.07631 27 H 4 S Ryd( 2S) 0.00056 0.49634 28 H 4 px Ryd( 2p) 0.00014 2.35360 29 H 4 py Ryd( 2p) 0.00017 2.37106 30 H 4 pz Ryd( 2p) 0.00017 2.37106 31 C 5 S Cor( 1S) 1.99942 -10.25529 32 C 5 S Val( 2S) 1.20594 -0.52904 33 C 5 S Ryd( 3S) 0.00142 1.00811 34 C 5 S Ryd( 4S) 0.00001 4.10834 35 C 5 px Val( 2p) 1.28191 -0.31707 36 C 5 px Ryd( 3p) 0.00146 0.48982 37 C 5 py Val( 2p) 1.28191 -0.31707 38 C 5 py Ryd( 3p) 0.00146 0.48982 39 C 5 pz Val( 2p) 1.28191 -0.31707 40 C 5 pz Ryd( 3p) 0.00146 0.48982 41 C 5 dxy Ryd( 3d) 0.00094 2.23940 42 C 5 dxz Ryd( 3d) 0.00094 2.23940 43 C 5 dyz Ryd( 3d) 0.00094 2.23940 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75466 45 C 5 dz2 Ryd( 3d) 0.00010 1.75466 46 H 6 S Val( 1S) 0.70121 -0.07631 47 H 6 S Ryd( 2S) 0.00056 0.49634 48 H 6 px Ryd( 2p) 0.00017 2.37106 49 H 6 py Ryd( 2p) 0.00014 2.35360 50 H 6 pz Ryd( 2p) 0.00017 2.37106 51 H 7 S Val( 1S) 0.70121 -0.07631 52 H 7 S Ryd( 2S) 0.00056 0.49634 53 H 7 px Ryd( 2p) 0.00017 2.37106 54 H 7 py Ryd( 2p) 0.00017 2.37106 55 H 7 pz Ryd( 2p) 0.00014 2.35360 56 H 8 S Val( 1S) 0.70121 -0.07631 57 H 8 S Ryd( 2S) 0.00056 0.49634 58 H 8 px Ryd( 2p) 0.00014 2.35360 59 H 8 py Ryd( 2p) 0.00017 2.37106 60 H 8 pz Ryd( 2p) 0.00017 2.37106 61 C 9 S Cor( 1S) 1.99942 -10.25529 62 C 9 S Val( 2S) 1.20594 -0.52904 63 C 9 S Ryd( 3S) 0.00142 1.00811 64 C 9 S Ryd( 4S) 0.00001 4.10834 65 C 9 px Val( 2p) 1.28191 -0.31707 66 C 9 px Ryd( 3p) 0.00146 0.48982 67 C 9 py Val( 2p) 1.28191 -0.31707 68 C 9 py Ryd( 3p) 0.00146 0.48982 69 C 9 pz Val( 2p) 1.28191 -0.31707 70 C 9 pz Ryd( 3p) 0.00146 0.48982 71 C 9 dxy Ryd( 3d) 0.00094 2.23940 72 C 9 dxz Ryd( 3d) 0.00094 2.23940 73 C 9 dyz Ryd( 3d) 0.00094 2.23940 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75466 75 C 9 dz2 Ryd( 3d) 0.00010 1.75466 76 H 10 S Val( 1S) 0.70121 -0.07631 77 H 10 S Ryd( 2S) 0.00056 0.49634 78 H 10 px Ryd( 2p) 0.00014 2.35360 79 H 10 py Ryd( 2p) 0.00017 2.37106 80 H 10 pz Ryd( 2p) 0.00017 2.37106 81 H 11 S Val( 1S) 0.70121 -0.07631 82 H 11 S Ryd( 2S) 0.00056 0.49634 83 H 11 px Ryd( 2p) 0.00017 2.37106 84 H 11 py Ryd( 2p) 0.00014 2.35360 85 H 11 pz Ryd( 2p) 0.00017 2.37106 86 H 12 S Val( 1S) 0.70121 -0.07631 87 H 12 S Ryd( 2S) 0.00056 0.49634 88 H 12 px Ryd( 2p) 0.00017 2.37106 89 H 12 py Ryd( 2p) 0.00017 2.37106 90 H 12 pz Ryd( 2p) 0.00014 2.35360 91 C 13 S Cor( 1S) 1.99942 -10.25529 92 C 13 S Val( 2S) 1.20594 -0.52904 93 C 13 S Ryd( 3S) 0.00142 1.00811 94 C 13 S Ryd( 4S) 0.00001 4.10834 95 C 13 px Val( 2p) 1.28191 -0.31707 96 C 13 px Ryd( 3p) 0.00146 0.48982 97 C 13 py Val( 2p) 1.28191 -0.31707 98 C 13 py Ryd( 3p) 0.00146 0.48982 99 C 13 pz Val( 2p) 1.28191 -0.31707 100 C 13 pz Ryd( 3p) 0.00146 0.48982 101 C 13 dxy Ryd( 3d) 0.00094 2.23940 102 C 13 dxz Ryd( 3d) 0.00094 2.23940 103 C 13 dyz Ryd( 3d) 0.00094 2.23940 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75466 105 C 13 dz2 Ryd( 3d) 0.00010 1.75466 106 H 14 S Val( 1S) 0.70121 -0.07631 107 H 14 S Ryd( 2S) 0.00056 0.49634 108 H 14 px Ryd( 2p) 0.00017 2.37106 109 H 14 py Ryd( 2p) 0.00017 2.37106 110 H 14 pz Ryd( 2p) 0.00014 2.35360 111 H 15 S Val( 1S) 0.70121 -0.07631 112 H 15 S Ryd( 2S) 0.00056 0.49634 113 H 15 px Ryd( 2p) 0.00014 2.35360 114 H 15 py Ryd( 2p) 0.00017 2.37106 115 H 15 pz Ryd( 2p) 0.00017 2.37106 116 H 16 S Val( 1S) 0.70121 -0.07631 117 H 16 S Ryd( 2S) 0.00056 0.49634 118 H 16 px Ryd( 2p) 0.00017 2.37106 119 H 16 py Ryd( 2p) 0.00014 2.35360 120 H 16 pz Ryd( 2p) 0.00017 2.37106 121 P 17 S Cor( 1S) 2.00000 -76.49150 122 P 17 S Cor( 2S) 1.99865 -7.46636 123 P 17 S Val( 3S) 1.03693 -0.56884 124 P 17 S Ryd( 4S) 0.00205 0.50145 125 P 17 S Ryd( 5S) 0.00000 3.25281 126 P 17 px Cor( 2p) 1.99983 -4.96004 127 P 17 px Val( 3p) 0.75050 -0.24749 128 P 17 px Ryd( 4p) 0.00055 0.22901 129 P 17 py Cor( 2p) 1.99983 -4.96004 130 P 17 py Val( 3p) 0.75050 -0.24749 131 P 17 py Ryd( 4p) 0.00055 0.22901 132 P 17 pz Cor( 2p) 1.99983 -4.96004 133 P 17 pz Val( 3p) 0.75050 -0.24749 134 P 17 pz Ryd( 4p) 0.00055 0.22901 135 P 17 dxy Ryd( 3d) 0.01133 0.87858 136 P 17 dxz Ryd( 3d) 0.01133 0.87858 137 P 17 dyz Ryd( 3d) 0.01133 0.87858 138 P 17 dx2y2 Ryd( 3d) 0.00449 0.65138 139 P 17 dz2 Ryd( 3d) 0.00449 0.65138 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.05993 1.99942 5.05167 0.00884 7.05993 H 2 0.29774 0.00000 0.70121 0.00105 0.70226 H 3 0.29774 0.00000 0.70121 0.00105 0.70226 H 4 0.29774 0.00000 0.70121 0.00105 0.70226 C 5 -1.05993 1.99942 5.05167 0.00884 7.05993 H 6 0.29774 0.00000 0.70121 0.00105 0.70226 H 7 0.29774 0.00000 0.70121 0.00105 0.70226 H 8 0.29774 0.00000 0.70121 0.00105 0.70226 C 9 -1.05993 1.99942 5.05167 0.00884 7.05993 H 10 0.29774 0.00000 0.70121 0.00105 0.70226 H 11 0.29774 0.00000 0.70121 0.00105 0.70226 H 12 0.29774 0.00000 0.70121 0.00105 0.70226 C 13 -1.05993 1.99942 5.05167 0.00884 7.05993 H 14 0.29774 0.00000 0.70121 0.00105 0.70226 H 15 0.29774 0.00000 0.70121 0.00105 0.70226 H 16 0.29774 0.00000 0.70121 0.00105 0.70226 P 17 1.66677 9.99814 3.28842 0.04666 13.33323 ======================================================================= * Total * 1.00000 17.99581 31.90961 0.09457 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90961 ( 99.7175% of 32) Natural Minimal Basis 49.90543 ( 99.8109% of 50) Natural Rydberg Basis 0.09457 ( 0.1891% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72305 0.27695 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 31.72725 ( 99.148% of 32) ================== ============================ Total Lewis 49.72305 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22660 ( 0.453% of 50) Rydberg non-Lewis 0.05035 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27695 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98384) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5005 0.0117 -0.4993 0.0144 0.5005 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 2. (1.98384) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5005 0.0117 0.5005 0.0117 -0.4993 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 3. (1.98384) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.4993 0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5018 0.0172 -0.0020 -0.4989 0.0092 -0.4989 0.0092 -0.4989 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98384) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5005 -0.0117 0.4993 -0.0144 0.5005 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98384) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5005 -0.0117 -0.5005 -0.0117 -0.4993 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98384) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.4993 -0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5018 0.0172 -0.0020 0.4989 -0.0092 0.4989 -0.0092 -0.4989 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98384) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.4993 -0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 10. (1.98384) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5005 -0.0117 -0.4993 0.0144 -0.5005 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 11. (1.98384) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5005 -0.0117 0.5005 0.0117 0.4993 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5018 0.0172 -0.0020 0.4989 -0.0092 -0.4989 0.0092 0.4989 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 13. (1.98384) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5005 0.0117 -0.5005 -0.0117 0.4993 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (1.98384) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.4993 0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 15. (1.98384) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5005 0.0117 0.4993 -0.0144 -0.5005 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5018 0.0172 -0.0020 -0.4989 0.0092 0.4989 -0.0092 0.4989 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.18%)p 0.59( 36.05%)d 0.05( 2.77%) 0.0000 -0.0233 0.7798 0.0565 0.0107 0.3465 0.0107 0.3465 0.0107 0.3465 0.0962 0.0962 0.0962 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 -0.0001 -0.0118 -0.0031 0.1785 -0.1754 0.1433 0.0022 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4011 -0.0028 -0.3806 0.0058 0.7817 0.2043 -0.0995 -0.1048 0.0022 -0.1433 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.68%)d 0.85( 19.92%) 0.0000 0.0307 0.4804 0.0478 0.0164 -0.4344 0.0164 -0.4344 0.0164 -0.4344 0.2577 0.2577 0.2577 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.72%)p 1.18( 6.75%)d15.31( 87.53%) 32. (0.00001) RY*( 7) C 1 s( 5.16%)p 1.30( 6.71%)d17.09( 88.13%) 33. (0.00001) RY*( 8) C 1 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.92( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.0993 -0.1681 -0.0993 37. (0.00007) RY*( 2) H 2 s( 4.62%)p20.64( 95.38%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.0993 -0.0993 -0.1681 41. (0.00007) RY*( 2) H 3 s( 4.62%)p20.64( 95.38%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.1681 -0.0993 -0.0993 45. (0.00007) RY*( 2) H 4 s( 4.62%)p20.64( 95.38%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.18%)p 0.59( 36.05%)d 0.05( 2.77%) 0.0000 -0.0233 0.7798 0.0565 -0.0107 -0.3465 -0.0107 -0.3465 0.0107 0.3465 0.0962 -0.0962 -0.0962 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 0.0001 0.0118 0.0031 0.1785 -0.1754 -0.1433 -0.0022 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4011 0.0028 0.3806 0.0058 0.7817 0.2043 0.0995 0.1048 0.0022 -0.1433 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.68%)d 0.85( 19.92%) 0.0000 0.0307 0.4804 0.0478 -0.0164 0.4344 -0.0164 0.4344 0.0164 -0.4344 0.2577 -0.2577 -0.2577 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.72%)p 1.18( 6.75%)d15.31( 87.53%) 54. (0.00001) RY*( 7) C 5 s( 5.16%)p 1.30( 6.71%)d17.09( 88.13%) 55. (0.00001) RY*( 8) C 5 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.92( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.0993 0.1681 -0.0993 59. (0.00007) RY*( 2) H 6 s( 4.62%)p20.64( 95.38%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.0993 0.0993 -0.1681 63. (0.00007) RY*( 2) H 7 s( 4.62%)p20.64( 95.38%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.1681 0.0993 -0.0993 67. (0.00007) RY*( 2) H 8 s( 4.62%)p20.64( 95.38%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.18%)p 0.59( 36.05%)d 0.05( 2.77%) 0.0000 -0.0233 0.7798 0.0565 -0.0107 -0.3465 0.0107 0.3465 -0.0107 -0.3465 -0.0962 0.0962 -0.0962 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 0.0001 0.0118 0.0031 0.1785 0.1754 0.1433 0.0022 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4011 0.0028 0.3806 0.0058 0.7817 0.2043 0.0995 -0.1048 -0.0022 0.1433 73. (0.00016) RY*( 4) C 9 s( 23.40%)p 2.42( 56.68%)d 0.85( 19.92%) 0.0000 0.0307 0.4804 0.0478 -0.0164 0.4344 0.0164 -0.4344 -0.0164 0.4344 -0.2577 0.2577 -0.2577 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.72%)p 1.18( 6.75%)d15.31( 87.53%) 76. (0.00001) RY*( 7) C 9 s( 5.16%)p 1.30( 6.71%)d17.09( 88.13%) 77. (0.00001) RY*( 8) C 9 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.92( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.1681 -0.0993 0.0993 81. (0.00007) RY*( 2) H 10 s( 4.62%)p20.64( 95.38%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.0993 -0.1681 0.0993 85. (0.00007) RY*( 2) H 11 s( 4.62%)p20.64( 95.38%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.0993 -0.0993 0.1681 89. (0.00007) RY*( 2) H 12 s( 4.62%)p20.64( 95.38%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.18%)p 0.59( 36.05%)d 0.05( 2.77%) 0.0000 -0.0233 0.7798 0.0565 0.0107 0.3465 -0.0107 -0.3465 -0.0107 -0.3465 -0.0962 -0.0962 0.0962 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 -0.0001 -0.0118 -0.0031 0.1785 0.1754 -0.1433 -0.0022 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4011 -0.0028 -0.3806 0.0058 0.7817 0.2043 -0.0995 0.1048 -0.0022 0.1433 95. (0.00016) RY*( 4) C 13 s( 23.40%)p 2.42( 56.68%)d 0.85( 19.92%) 0.0000 0.0307 0.4804 0.0478 0.0164 -0.4344 -0.0164 0.4344 -0.0164 0.4344 -0.2577 -0.2577 0.2577 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.72%)p 1.18( 6.75%)d15.31( 87.53%) 98. (0.00001) RY*( 7) C 13 s( 5.16%)p 1.30( 6.71%)d17.09( 88.13%) 99. (0.00001) RY*( 8) C 13 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.92( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.0993 0.0993 0.1681 103. (0.00007) RY*( 2) H 14 s( 4.62%)p20.64( 95.38%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.1681 0.0993 0.0993 107. (0.00007) RY*( 2) H 15 s( 4.62%)p20.64( 95.38%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.0993 0.1681 0.0993 111. (0.00007) RY*( 2) H 16 s( 4.62%)p20.64( 95.38%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.57%)d37.85( 97.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1205 0.9870 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.57%)d37.85( 97.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1205 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.57%)d37.85( 97.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 117. (0.00449) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00449) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00205) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.1200 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1200 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.0000 0.0000 0.0000 0.0000 0.1200 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5005 -0.0117 0.4993 -0.0144 -0.5005 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5005 -0.0117 -0.5005 -0.0117 0.4993 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.4993 -0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 127. (0.04347) BD*( 1) C 1 - P 17 ( 40.43%) 0.6359* C 1 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) -0.0002 -0.5018 -0.0172 0.0020 0.4989 -0.0092 0.4989 -0.0092 0.4989 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5005 0.0117 -0.4993 0.0144 -0.5005 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5005 0.0117 0.5005 0.0117 0.4993 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5935* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.4993 0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04347) BD*( 1) C 5 - P 17 ( 40.43%) 0.6359* C 5 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) -0.0002 -0.5018 -0.0172 0.0020 -0.4989 0.0092 -0.4989 0.0092 0.4989 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5935* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.4993 0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5935* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5005 0.0117 0.4993 -0.0144 0.5005 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5935* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5005 0.0117 -0.5005 -0.0117 -0.4993 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 135. (0.04347) BD*( 1) C 9 - P 17 ( 40.43%) 0.6359* C 9 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) -0.0002 -0.5018 -0.0172 0.0020 -0.4989 0.0092 0.4989 -0.0092 -0.4989 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5005 -0.0117 0.5005 0.0117 -0.4993 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.4993 -0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5005 -0.0117 -0.4993 0.0144 0.5005 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 139. (0.04347) BD*( 1) C 13 - P 17 ( 40.43%) 0.6359* C 13 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) -0.0002 -0.5018 -0.0172 0.0020 0.4989 -0.0092 -0.4989 0.0092 -0.4989 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 315.4 54.0 316.6 1.1 -- -- -- 2. BD ( 1) C 1 - H 3 124.9 45.0 123.8 45.0 1.1 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 134.6 54.0 133.4 1.1 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.4 54.0 136.6 1.1 -- -- -- 6. BD ( 1) C 5 - H 7 124.9 225.0 123.8 225.0 1.1 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.6 54.0 313.4 1.1 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.4 126.0 46.6 1.1 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.6 126.0 223.4 1.1 -- -- -- 11. BD ( 1) C 9 - H 12 55.1 135.0 56.2 135.0 1.1 -- -- -- 13. BD ( 1) C 13 - H 14 55.1 315.0 56.2 315.0 1.1 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 225.4 126.0 226.6 1.1 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 44.6 126.0 43.4 1.1 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /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 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98384 -0.69156 135(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69156 131(v) 3. BD ( 1) C 1 - H 4 1.98384 -0.69156 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78604 131(g),135(g),139(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69156 139(v) 6. BD ( 1) C 5 - H 7 1.98384 -0.69156 127(v) 7. BD ( 1) C 5 - H 8 1.98384 -0.69156 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78604 127(g),135(g),139(g),125(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98384 -0.69156 131(v) 10. BD ( 1) C 9 - H 11 1.98384 -0.69156 127(v) 11. BD ( 1) C 9 - H 12 1.98384 -0.69156 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78604 127(g),131(g),139(g),124(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69156 135(v) 14. BD ( 1) C 13 - H 15 1.98384 -0.69156 127(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69156 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78604 127(g),131(g),135(g),126(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25528 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25528 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25528 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25528 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49150 22. CR ( 2) P 17 1.99865 -7.46611 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96005 24. CR ( 4) P 17 1.99983 -4.96005 25. CR ( 5) P 17 1.99983 -4.96005 26. RY*( 1) C 1 0.00114 0.96601 27. RY*( 2) C 1 0.00094 0.65360 28. RY*( 3) C 1 0.00094 0.65360 29. RY*( 4) C 1 0.00016 0.83726 30. RY*( 5) C 1 0.00001 4.05543 31. RY*( 6) C 1 0.00001 2.03321 32. RY*( 7) C 1 0.00001 2.04857 33. RY*( 8) C 1 0.00001 2.05963 34. RY*( 9) C 1 0.00001 1.74794 35. RY*( 10) C 1 0.00001 1.74790 36. RY*( 1) H 2 0.00059 0.56933 37. RY*( 2) H 2 0.00007 2.06219 38. RY*( 3) H 2 0.00005 2.14039 39. RY*( 4) H 2 0.00000 2.81541 40. RY*( 1) H 3 0.00059 0.56933 41. RY*( 2) H 3 0.00007 2.06219 42. RY*( 3) H 3 0.00005 2.14039 43. RY*( 4) H 3 0.00000 2.81541 44. RY*( 1) H 4 0.00059 0.56933 45. RY*( 2) H 4 0.00007 2.06219 46. RY*( 3) H 4 0.00005 2.14039 47. RY*( 4) H 4 0.00000 2.81541 48. RY*( 1) C 5 0.00114 0.96601 49. RY*( 2) C 5 0.00094 0.65360 50. RY*( 3) C 5 0.00094 0.65360 51. RY*( 4) C 5 0.00016 0.83726 52. RY*( 5) C 5 0.00001 4.05543 53. RY*( 6) C 5 0.00001 2.03321 54. RY*( 7) C 5 0.00001 2.04857 55. RY*( 8) C 5 0.00001 2.05963 56. RY*( 9) C 5 0.00001 1.74794 57. RY*( 10) C 5 0.00001 1.74790 58. RY*( 1) H 6 0.00059 0.56933 59. RY*( 2) H 6 0.00007 2.06219 60. RY*( 3) H 6 0.00005 2.14039 61. RY*( 4) H 6 0.00000 2.81541 62. RY*( 1) H 7 0.00059 0.56933 63. RY*( 2) H 7 0.00007 2.06219 64. RY*( 3) H 7 0.00005 2.14039 65. RY*( 4) H 7 0.00000 2.81541 66. RY*( 1) H 8 0.00059 0.56933 67. RY*( 2) H 8 0.00007 2.06219 68. RY*( 3) H 8 0.00005 2.14039 69. RY*( 4) H 8 0.00000 2.81541 70. RY*( 1) C 9 0.00114 0.96601 71. RY*( 2) C 9 0.00094 0.65360 72. RY*( 3) C 9 0.00094 0.65360 73. RY*( 4) C 9 0.00016 0.83726 74. RY*( 5) C 9 0.00001 4.05543 75. RY*( 6) C 9 0.00001 2.03321 76. RY*( 7) C 9 0.00001 2.04857 77. RY*( 8) C 9 0.00001 2.05963 78. RY*( 9) C 9 0.00001 1.74794 79. RY*( 10) C 9 0.00001 1.74790 80. RY*( 1) H 10 0.00059 0.56933 81. RY*( 2) H 10 0.00007 2.06219 82. RY*( 3) H 10 0.00005 2.14039 83. RY*( 4) H 10 0.00000 2.81541 84. RY*( 1) H 11 0.00059 0.56933 85. RY*( 2) H 11 0.00007 2.06219 86. RY*( 3) H 11 0.00005 2.14039 87. RY*( 4) H 11 0.00000 2.81541 88. RY*( 1) H 12 0.00059 0.56933 89. RY*( 2) H 12 0.00007 2.06219 90. RY*( 3) H 12 0.00005 2.14039 91. RY*( 4) H 12 0.00000 2.81541 92. RY*( 1) C 13 0.00114 0.96601 93. RY*( 2) C 13 0.00094 0.65360 94. RY*( 3) C 13 0.00094 0.65360 95. RY*( 4) C 13 0.00016 0.83726 96. RY*( 5) C 13 0.00001 4.05543 97. RY*( 6) C 13 0.00001 2.03321 98. RY*( 7) C 13 0.00001 2.04857 99. RY*( 8) C 13 0.00001 2.05963 100. RY*( 9) C 13 0.00001 1.74794 101. RY*( 10) C 13 0.00001 1.74790 102. RY*( 1) H 14 0.00059 0.56933 103. RY*( 2) H 14 0.00007 2.06219 104. RY*( 3) H 14 0.00005 2.14039 105. RY*( 4) H 14 0.00000 2.81541 106. RY*( 1) H 15 0.00059 0.56933 107. RY*( 2) H 15 0.00007 2.06219 108. RY*( 3) H 15 0.00005 2.14039 109. RY*( 4) H 15 0.00000 2.81541 110. RY*( 1) H 16 0.00059 0.56933 111. RY*( 2) H 16 0.00007 2.06219 112. RY*( 3) H 16 0.00005 2.14039 113. RY*( 4) H 16 0.00000 2.81541 114. RY*( 1) P 17 0.00546 0.85534 115. RY*( 2) P 17 0.00546 0.85534 116. RY*( 3) P 17 0.00546 0.85534 117. RY*( 4) P 17 0.00449 0.65138 118. RY*( 5) P 17 0.00449 0.65138 119. RY*( 6) P 17 0.00205 0.50118 120. RY*( 7) P 17 0.00048 0.22993 121. RY*( 8) P 17 0.00048 0.22993 122. RY*( 9) P 17 0.00048 0.22993 123. RY*( 10) P 17 0.00000 3.25281 124. BD*( 1) C 1 - H 2 0.00439 0.27758 125. BD*( 1) C 1 - H 3 0.00439 0.27758 126. BD*( 1) C 1 - H 4 0.00439 0.27758 127. BD*( 1) C 1 - P 17 0.04347 0.03221 128. BD*( 1) C 5 - H 6 0.00439 0.27758 129. BD*( 1) C 5 - H 7 0.00439 0.27758 130. BD*( 1) C 5 - H 8 0.00439 0.27758 131. BD*( 1) C 5 - P 17 0.04347 0.03221 132. BD*( 1) C 9 - H 10 0.00439 0.27758 133. BD*( 1) C 9 - H 11 0.00439 0.27758 134. BD*( 1) C 9 - H 12 0.00439 0.27758 135. BD*( 1) C 9 - P 17 0.04347 0.03221 136. BD*( 1) C 13 - H 14 0.00439 0.27758 137. BD*( 1) C 13 - H 15 0.00439 0.27758 138. BD*( 1) C 13 - H 16 0.00439 0.27758 139. BD*( 1) C 13 - P 17 0.04347 0.03221 ------------------------------- Total Lewis 49.72305 ( 99.4461%) Valence non-Lewis 0.22660 ( 0.4532%) Rydberg non-Lewis 0.05035 ( 0.1007%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0018 0.0026 0.0029 50.6302 50.6302 50.6302 Low frequencies --- 187.9222 213.0070 213.0070 Diagonal vibrational polarizability: 3.5383316 3.5383317 3.5383316 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 -- 187.9222 212.9374 212.9374 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0210 0.0274 0.0274 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.00 0.01 2 1 0.20 0.00 -0.20 0.03 -0.04 -0.02 -0.30 0.00 0.30 3 1 -0.20 0.20 0.00 -0.01 0.00 0.02 0.28 -0.28 0.02 4 1 0.00 -0.20 0.20 0.02 -0.04 0.04 -0.02 0.28 -0.28 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.02 -0.01 6 1 -0.20 0.00 -0.20 -0.30 0.00 -0.30 -0.03 -0.04 -0.03 7 1 0.20 -0.20 0.00 0.28 -0.28 -0.02 0.05 -0.05 -0.02 8 1 0.00 0.20 0.20 -0.02 0.28 0.28 0.02 0.01 0.01 9 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 0.00 0.01 10 1 0.00 -0.20 -0.20 0.02 0.05 0.05 -0.02 -0.28 -0.28 11 1 -0.20 0.00 0.20 0.03 0.04 -0.03 -0.30 0.00 0.30 12 1 0.20 0.20 0.00 -0.01 -0.01 0.02 0.28 0.28 0.02 13 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 -0.01 14 1 -0.20 -0.20 0.00 0.27 0.28 -0.02 0.04 0.04 -0.02 15 1 0.00 0.20 -0.20 -0.02 -0.28 0.28 0.02 0.00 0.01 16 1 0.20 0.00 0.20 -0.30 0.00 -0.30 -0.02 0.04 -0.03 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 212.9374 226.8586 226.8586 Red. masses -- 1.0255 2.3535 2.3535 Frc consts -- 0.0274 0.0714 0.0714 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.07 0.14 -0.07 -0.12 0.00 0.12 2 1 0.18 0.00 -0.18 0.00 0.29 0.00 -0.17 0.00 0.17 3 1 -0.21 0.21 0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 4 1 -0.03 -0.21 0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.09 5 6 -0.01 0.00 -0.01 0.07 -0.14 -0.07 0.12 0.00 0.12 6 1 0.18 0.00 0.18 0.00 -0.29 0.00 0.17 0.00 0.17 7 1 -0.21 0.21 -0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 8 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.09 9 6 0.01 0.00 -0.01 0.07 0.14 0.07 0.12 0.00 -0.12 10 1 0.03 -0.21 -0.21 0.15 0.15 0.15 0.25 -0.09 -0.09 11 1 -0.19 0.00 0.19 0.00 0.29 0.00 0.17 0.00 -0.17 12 1 0.22 0.21 -0.03 0.15 0.15 0.15 0.09 0.09 -0.25 13 6 0.01 0.00 0.01 -0.07 -0.14 0.07 -0.12 0.00 -0.12 14 1 0.22 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.25 15 1 0.03 -0.21 0.22 -0.15 -0.15 0.15 -0.25 0.09 -0.09 16 1 -0.19 0.00 -0.19 0.00 -0.29 0.00 -0.17 0.00 -0.17 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 269.9935 269.9935 269.9935 Red. masses -- 2.4736 2.4736 2.4736 Frc consts -- 0.1062 0.1062 0.1062 IR Inten -- 1.8129 1.8129 1.8129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 -0.10 0.03 0.14 0.03 -0.11 0.01 0.11 2 1 -0.01 0.24 -0.01 0.10 0.28 0.09 -0.18 0.01 0.19 3 1 -0.20 0.06 -0.19 -0.04 0.14 -0.06 -0.05 0.14 0.31 4 1 -0.19 0.06 -0.20 -0.03 0.15 -0.05 -0.31 -0.13 0.04 5 6 -0.10 0.05 0.10 -0.11 0.00 -0.10 0.03 0.14 -0.04 6 1 0.00 0.25 0.01 -0.19 0.00 -0.18 0.09 0.27 -0.10 7 1 -0.20 0.06 0.20 -0.05 0.13 -0.31 -0.04 0.15 0.03 8 1 -0.19 0.06 0.20 -0.32 -0.14 -0.04 -0.05 0.14 0.04 9 6 0.10 0.06 0.10 0.04 -0.14 0.03 -0.10 -0.01 0.11 10 1 0.19 0.06 0.20 -0.02 -0.15 -0.04 -0.31 0.13 0.04 11 1 0.00 0.26 0.00 0.11 -0.27 0.09 -0.18 -0.01 0.19 12 1 0.20 0.06 0.19 -0.03 -0.14 -0.05 -0.05 -0.14 0.31 13 6 0.10 0.05 -0.10 -0.10 0.01 -0.11 0.03 -0.14 -0.04 14 1 0.20 0.06 -0.19 -0.04 -0.13 -0.32 -0.04 -0.15 0.03 15 1 0.20 0.06 -0.20 -0.31 0.15 -0.05 -0.05 -0.14 0.04 16 1 0.01 0.25 0.00 -0.19 0.02 -0.18 0.09 -0.27 -0.10 17 15 0.00 -0.13 0.00 0.09 0.00 0.09 0.09 0.00 -0.09 10 11 12 A1 T2 T2 Frequencies -- 614.2432 760.3669 760.3669 Red. masses -- 3.8965 3.6131 3.6131 Frc consts -- 0.8662 1.2308 1.2308 IR Inten -- 0.0000 4.3787 4.3787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.01 0.05 -0.01 0.19 0.19 0.18 2 1 -0.14 -0.14 -0.14 -0.13 -0.21 -0.14 0.18 0.19 0.20 3 1 -0.14 -0.14 -0.14 0.13 0.02 0.11 0.20 0.21 0.21 4 1 -0.14 -0.14 -0.14 0.12 0.03 0.14 0.15 0.16 0.17 5 6 0.15 0.15 -0.15 -0.11 -0.05 0.07 0.03 0.02 -0.08 6 1 0.14 0.14 -0.14 -0.14 -0.22 0.22 0.18 0.17 -0.07 7 1 0.14 0.14 -0.14 -0.05 -0.17 0.12 -0.11 -0.09 0.17 8 1 0.14 0.14 -0.14 0.11 0.03 -0.07 0.13 0.16 -0.04 9 6 0.15 -0.15 0.15 0.18 -0.17 0.19 0.04 -0.09 0.03 10 1 0.14 -0.14 0.14 0.16 -0.19 0.15 0.13 -0.05 0.17 11 1 0.14 -0.14 0.14 0.23 -0.24 0.22 -0.09 0.15 -0.07 12 1 0.14 -0.14 0.14 0.14 -0.17 0.14 0.19 -0.09 0.18 13 6 -0.15 0.15 0.15 0.08 -0.07 -0.13 -0.13 0.07 0.07 14 1 -0.14 0.14 0.14 -0.04 0.01 0.09 -0.11 0.21 0.19 15 1 -0.14 0.14 0.14 0.14 -0.18 -0.07 0.10 -0.04 -0.04 16 1 -0.14 0.14 0.14 0.22 -0.22 -0.14 -0.10 0.17 0.20 17 15 0.00 0.00 0.00 -0.08 0.14 -0.07 -0.08 -0.11 -0.12 13 14 15 T2 T1 T1 Frequencies -- 760.3669 830.7909 830.7909 Red. masses -- 3.6131 1.1716 1.1716 Frc consts -- 1.2308 0.4765 0.4765 IR Inten -- 4.3787 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.06 -0.01 -0.03 0.04 0.04 -0.05 0.01 2 1 0.10 0.04 -0.03 0.18 0.19 0.06 0.15 0.28 0.22 3 1 -0.07 -0.13 -0.16 -0.18 -0.12 -0.23 -0.15 0.08 -0.05 4 1 0.20 0.18 0.11 0.05 0.12 -0.06 -0.23 -0.08 -0.22 5 6 0.15 0.19 -0.16 0.01 -0.05 -0.04 -0.04 0.03 -0.01 6 1 0.11 0.07 -0.09 0.22 0.28 -0.15 -0.06 -0.19 0.18 7 1 0.22 0.16 -0.20 -0.22 -0.08 0.23 0.06 -0.13 0.05 8 1 0.23 0.19 -0.24 -0.05 0.08 0.15 0.24 0.13 -0.18 9 6 -0.04 -0.01 0.03 -0.01 0.03 0.04 0.04 0.05 0.01 10 1 0.20 -0.16 0.11 0.05 -0.13 -0.06 -0.24 0.08 -0.22 11 1 0.04 0.03 -0.09 0.18 -0.19 0.06 0.14 -0.28 0.22 12 1 -0.07 0.16 -0.17 -0.18 0.13 -0.24 -0.14 -0.08 -0.05 13 6 0.12 -0.17 -0.13 0.01 0.05 -0.04 -0.04 -0.03 -0.01 14 1 0.22 -0.14 -0.19 -0.22 0.08 0.24 0.06 0.12 0.05 15 1 0.23 -0.16 -0.24 -0.05 -0.08 0.15 0.23 -0.12 -0.18 16 1 0.05 0.01 -0.03 0.22 -0.28 -0.14 -0.06 0.19 0.18 17 15 -0.14 -0.02 0.11 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 830.7909 977.4671 977.4671 Red. masses -- 1.1716 1.2962 1.2962 Frc consts -- 0.4765 0.7297 0.7297 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.06 0.00 -0.06 0.03 -0.07 0.03 2 1 0.11 0.00 -0.11 -0.10 0.00 0.10 0.19 0.26 0.19 3 1 -0.11 -0.21 -0.24 0.12 0.22 0.23 -0.18 -0.01 -0.13 4 1 0.24 0.21 0.11 -0.23 -0.22 -0.11 -0.13 -0.01 -0.18 5 6 -0.04 0.00 -0.04 -0.06 0.00 -0.06 -0.03 0.07 0.03 6 1 0.11 0.00 0.11 0.10 0.00 0.10 -0.19 -0.26 0.19 7 1 -0.11 -0.21 0.24 -0.12 -0.22 0.23 0.18 0.01 -0.13 8 1 0.24 0.21 -0.11 0.23 0.22 -0.11 0.13 0.01 -0.18 9 6 0.04 0.00 -0.04 -0.06 0.00 0.06 -0.03 -0.07 -0.03 10 1 -0.24 0.21 -0.11 0.23 -0.22 0.11 0.13 -0.01 0.18 11 1 -0.11 0.00 0.11 0.10 0.00 -0.10 -0.19 0.26 -0.19 12 1 0.11 -0.21 0.24 -0.12 0.22 -0.23 0.18 -0.01 0.13 13 6 0.04 0.00 0.04 0.06 0.00 0.06 0.03 0.07 -0.03 14 1 0.11 -0.21 -0.24 0.12 -0.22 -0.23 -0.18 0.01 0.13 15 1 -0.24 0.21 0.11 -0.23 0.22 0.11 -0.13 0.01 0.18 16 1 -0.11 0.00 -0.11 -0.10 0.00 -0.10 0.19 -0.26 -0.19 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.6499 1013.6499 1013.6499 Red. masses -- 1.5954 1.5954 1.5954 Frc consts -- 0.9658 0.9658 0.9658 IR Inten -- 77.3155 77.3155 77.3155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.07 -0.03 0.08 -0.02 0.04 -0.02 0.03 2 1 0.16 0.02 -0.13 -0.18 -0.26 -0.20 0.12 0.17 0.13 3 1 -0.14 -0.27 -0.28 0.22 -0.01 0.14 -0.07 0.04 -0.03 4 1 0.26 0.27 0.11 0.17 0.02 0.23 -0.04 0.02 -0.08 5 6 -0.04 0.03 0.04 -0.04 0.08 0.01 0.07 0.01 0.07 6 1 -0.15 -0.20 0.14 -0.15 -0.24 0.20 -0.16 -0.03 -0.12 7 1 0.10 -0.02 -0.06 0.19 -0.03 -0.11 0.15 0.27 -0.29 8 1 0.04 -0.04 -0.10 0.19 0.05 -0.23 -0.24 -0.26 0.09 9 6 -0.07 0.00 0.07 0.01 0.07 0.02 0.04 0.04 0.04 10 1 0.27 -0.27 0.13 -0.12 0.00 -0.18 -0.09 -0.02 -0.15 11 1 0.14 0.01 -0.15 0.15 -0.19 0.13 0.18 -0.24 0.18 12 1 -0.12 0.26 -0.26 -0.20 0.03 -0.15 -0.14 -0.03 -0.07 13 6 -0.04 -0.04 0.04 0.01 0.08 -0.03 0.08 0.01 0.07 14 1 0.13 0.02 -0.07 -0.22 0.05 0.18 0.09 -0.26 -0.24 15 1 0.06 0.04 -0.12 -0.10 -0.03 0.18 -0.29 0.26 0.16 16 1 -0.17 0.22 0.16 0.18 -0.21 -0.13 -0.11 -0.04 -0.17 17 15 0.06 0.01 -0.07 0.01 -0.09 0.01 -0.07 -0.01 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1364.0975 1364.0975 1364.0975 Red. masses -- 1.2027 1.2027 1.2027 Frc consts -- 1.3185 1.3185 1.3185 IR Inten -- 21.0772 21.0772 21.0772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.04 -0.04 -0.04 -0.05 -0.05 -0.05 2 1 0.04 0.05 0.00 0.11 0.27 0.12 0.15 0.32 0.14 3 1 0.03 0.01 0.05 0.12 0.11 0.26 0.13 0.15 0.33 4 1 0.05 0.03 0.02 0.26 0.10 0.13 0.33 0.15 0.13 5 6 -0.04 -0.04 0.04 0.02 0.03 -0.03 -0.04 -0.05 0.04 6 1 0.11 0.26 -0.10 -0.06 -0.18 0.09 0.13 0.28 -0.12 7 1 0.13 0.10 -0.26 -0.07 -0.09 0.17 0.11 0.13 -0.29 8 1 0.25 0.10 -0.12 -0.18 -0.06 0.08 0.29 0.14 -0.11 9 6 -0.03 0.03 -0.02 -0.06 0.06 -0.06 0.02 -0.03 0.02 10 1 0.17 -0.08 0.07 0.36 -0.15 0.16 -0.14 0.07 -0.04 11 1 0.09 -0.17 0.06 0.15 -0.36 0.16 -0.06 0.14 -0.07 12 1 0.08 -0.06 0.17 0.16 -0.16 0.36 -0.04 0.07 -0.14 13 6 -0.06 0.06 0.06 0.01 -0.01 -0.02 0.03 -0.03 -0.03 14 1 0.17 -0.15 -0.38 -0.03 0.04 0.08 -0.06 0.09 0.18 15 1 0.37 -0.16 -0.17 -0.08 0.02 0.05 -0.18 0.09 0.06 16 1 0.17 -0.38 -0.16 -0.02 0.08 0.05 -0.07 0.17 0.08 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1386.1420 1456.6460 1456.6460 Red. masses -- 1.1858 1.0483 1.0483 Frc consts -- 1.3424 1.3105 1.3105 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.02 -0.01 -0.01 0.01 -0.03 0.02 2 1 0.11 0.24 0.11 -0.20 -0.10 0.12 0.02 -0.18 -0.16 3 1 0.11 0.11 0.24 -0.22 0.19 -0.04 -0.14 0.25 0.14 4 1 0.24 0.11 0.11 0.14 0.10 0.00 0.04 0.30 -0.27 5 6 0.04 0.04 -0.04 -0.02 0.03 0.01 -0.01 -0.01 -0.02 6 1 -0.11 -0.24 0.11 0.16 0.18 0.02 0.12 -0.10 0.20 7 1 -0.11 -0.11 0.24 0.27 -0.30 0.04 0.00 0.10 -0.14 8 1 -0.24 -0.11 0.11 -0.14 -0.25 -0.14 -0.04 0.19 0.22 9 6 0.04 -0.04 0.04 0.02 0.01 -0.01 0.01 0.03 0.02 10 1 -0.24 0.11 -0.11 0.14 -0.10 0.00 0.04 -0.30 -0.27 11 1 -0.11 0.24 -0.11 -0.20 0.10 0.12 0.02 0.18 -0.15 12 1 -0.11 0.11 -0.24 -0.23 -0.19 -0.04 -0.14 -0.25 0.14 13 6 -0.04 0.04 0.04 -0.02 -0.03 0.01 -0.01 0.01 -0.02 14 1 0.11 -0.11 -0.24 0.27 0.30 0.04 0.00 -0.10 -0.14 15 1 0.24 -0.11 -0.11 -0.14 0.25 -0.14 -0.04 -0.19 0.22 16 1 0.11 -0.24 -0.11 0.15 -0.18 0.02 0.12 0.10 0.20 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1456.6460 1463.5993 1463.5993 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3105 1.3155 1.3155 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.02 0.00 -0.02 -0.01 0.02 -0.01 2 1 0.26 0.00 -0.26 -0.25 0.00 0.25 0.07 0.17 0.07 3 1 0.18 -0.08 0.14 -0.18 0.07 -0.15 0.19 -0.25 -0.08 4 1 -0.14 0.07 -0.18 0.15 -0.07 0.19 -0.08 -0.25 0.19 5 6 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.01 -0.02 -0.01 6 1 0.25 0.00 0.25 0.25 0.00 0.25 -0.07 -0.17 0.07 7 1 0.18 -0.07 -0.14 0.18 -0.07 -0.15 -0.19 0.25 -0.08 8 1 -0.14 0.07 0.18 -0.15 0.07 0.19 0.08 0.25 0.19 9 6 0.02 0.00 -0.02 -0.02 0.00 0.02 0.01 0.02 0.01 10 1 0.14 0.08 0.18 -0.15 -0.07 -0.19 0.08 -0.25 -0.19 11 1 -0.25 0.00 0.26 0.25 0.00 -0.25 -0.07 0.17 -0.07 12 1 -0.18 -0.07 -0.14 0.18 0.07 0.15 -0.19 -0.25 0.08 13 6 0.02 0.00 0.02 0.02 0.00 0.02 -0.01 -0.02 0.01 14 1 -0.18 -0.08 0.14 -0.18 -0.07 0.15 0.19 0.25 0.08 15 1 0.14 0.07 -0.18 0.15 0.07 -0.19 -0.08 0.25 -0.19 16 1 -0.26 0.00 -0.26 -0.25 0.00 -0.25 0.07 -0.17 -0.07 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.8915 1481.8915 1481.8915 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3466 1.3466 1.3466 IR Inten -- 25.4208 25.4208 25.4208 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 2 1 -0.31 0.00 0.31 -0.05 -0.12 -0.05 -0.07 -0.18 -0.07 3 1 -0.23 0.08 -0.18 -0.13 0.20 0.08 -0.18 0.24 0.07 4 1 0.18 -0.08 0.23 0.08 0.20 -0.13 0.07 0.24 -0.18 5 6 0.00 -0.02 0.00 0.02 0.00 0.02 0.01 -0.02 -0.01 6 1 -0.04 -0.11 0.04 -0.31 -0.01 -0.30 -0.06 -0.18 0.09 7 1 -0.12 0.18 -0.08 -0.24 0.09 0.18 -0.17 0.25 -0.09 8 1 0.07 0.18 0.12 0.19 -0.07 -0.22 0.07 0.25 0.20 9 6 0.02 0.00 -0.02 0.00 0.02 0.00 -0.01 -0.02 -0.01 10 1 0.18 0.08 0.23 0.07 -0.17 -0.11 -0.08 0.26 0.19 11 1 -0.31 0.00 0.31 -0.04 0.10 -0.04 0.07 -0.19 0.08 12 1 -0.23 -0.08 -0.18 -0.11 -0.17 0.07 0.19 0.26 -0.08 13 6 0.00 0.02 -0.01 0.02 0.00 0.02 -0.01 -0.02 0.01 14 1 -0.12 -0.19 -0.08 -0.22 -0.07 0.19 0.20 0.25 0.07 15 1 0.07 -0.19 0.13 0.18 0.09 -0.24 -0.09 0.24 -0.17 16 1 -0.04 0.11 0.05 -0.30 -0.01 -0.31 0.09 -0.18 -0.06 17 15 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 34 35 36 T2 T2 T2 Frequencies -- 3064.4453 3064.4453 3064.4453 Red. masses -- 1.0329 1.0329 1.0329 Frc consts -- 5.7151 5.7151 5.7151 IR Inten -- 4.8408 4.8408 4.8408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.01 0.01 0.01 2 1 0.14 -0.14 0.14 -0.24 0.24 -0.24 -0.08 0.08 -0.08 3 1 0.14 0.14 -0.14 -0.24 -0.24 0.25 -0.07 -0.07 0.08 4 1 -0.14 0.14 0.14 0.24 -0.24 -0.24 0.08 -0.08 -0.08 5 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.02 -0.02 6 1 0.15 -0.16 -0.15 0.05 -0.05 -0.05 -0.24 0.24 0.24 7 1 0.15 0.15 0.15 0.05 0.05 0.05 -0.24 -0.24 -0.24 8 1 -0.15 0.15 -0.15 -0.05 0.05 -0.05 0.25 -0.24 0.24 9 6 0.02 -0.02 0.02 0.02 -0.02 0.02 0.00 0.00 0.00 10 1 0.19 0.19 -0.19 0.21 0.21 -0.21 0.05 0.05 -0.05 11 1 -0.19 -0.20 -0.19 -0.21 -0.21 -0.21 -0.05 -0.05 -0.05 12 1 -0.19 0.19 0.19 -0.21 0.21 0.22 -0.05 0.05 0.05 13 6 0.02 -0.01 -0.02 -0.01 0.01 0.01 0.02 -0.02 -0.02 14 1 -0.18 0.18 -0.18 0.08 -0.08 0.08 -0.21 0.21 -0.21 15 1 0.18 0.18 0.18 -0.08 -0.08 -0.08 0.22 0.21 0.21 16 1 -0.18 -0.18 0.18 0.08 0.08 -0.08 -0.21 -0.21 0.21 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3066.1529 3158.7339 3158.7339 Red. masses -- 1.0332 1.1059 1.1059 Frc consts -- 5.7230 6.5013 6.5013 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.00 0.03 -0.02 0.04 -0.02 2 1 -0.17 0.17 -0.17 -0.01 0.00 0.01 0.24 -0.23 0.24 3 1 -0.17 -0.17 0.17 0.20 0.21 -0.20 -0.12 -0.11 0.12 4 1 0.17 -0.17 -0.17 0.20 -0.21 -0.20 0.12 -0.11 -0.12 5 6 -0.01 -0.01 0.01 0.03 0.00 0.03 0.02 -0.04 -0.02 6 1 0.17 -0.17 -0.17 0.01 0.00 0.01 -0.24 0.23 0.24 7 1 0.17 0.17 0.17 -0.20 -0.21 -0.20 0.12 0.11 0.12 8 1 -0.17 0.17 -0.17 -0.20 0.21 -0.20 -0.12 0.11 -0.12 9 6 -0.01 0.01 -0.01 0.03 0.00 -0.03 0.02 0.04 0.02 10 1 -0.17 -0.17 0.17 -0.20 -0.21 0.20 -0.12 -0.11 0.12 11 1 0.17 0.17 0.17 0.01 0.00 -0.01 -0.24 -0.23 -0.24 12 1 0.17 -0.17 -0.17 -0.20 0.21 0.20 0.12 -0.11 -0.12 13 6 0.01 -0.01 -0.01 -0.03 0.00 -0.03 -0.02 -0.04 0.02 14 1 -0.17 0.17 -0.17 0.20 -0.21 0.20 -0.12 0.11 -0.12 15 1 0.17 0.17 0.17 0.20 0.21 0.20 0.12 0.11 0.12 16 1 -0.17 -0.17 0.17 -0.01 0.00 -0.01 0.24 0.23 -0.24 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3159.2687 3159.2687 3159.2687 Red. masses -- 1.1039 1.1039 1.1039 Frc consts -- 6.4913 6.4913 6.4913 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 0.00 -0.04 0.03 0.03 0.00 -0.03 2 1 -0.19 0.19 -0.19 -0.22 0.21 -0.22 0.00 0.00 -0.01 3 1 -0.01 -0.02 0.01 0.21 0.20 -0.20 -0.20 -0.21 0.20 4 1 -0.20 0.20 0.21 -0.01 0.01 0.02 -0.20 0.21 0.20 5 6 -0.03 0.04 0.00 0.00 -0.03 -0.03 0.03 0.00 0.03 6 1 0.22 -0.21 -0.22 -0.19 0.19 0.19 0.01 0.00 0.00 7 1 -0.02 -0.01 -0.01 0.21 0.20 0.20 -0.20 -0.21 -0.20 8 1 0.20 -0.20 0.21 0.01 -0.02 0.01 -0.20 0.21 -0.20 9 6 0.03 0.03 0.00 0.00 0.04 0.03 -0.03 0.00 0.03 10 1 -0.20 -0.20 0.21 -0.01 -0.01 0.02 0.20 0.21 -0.20 11 1 -0.19 -0.19 -0.19 -0.22 -0.21 -0.22 -0.01 0.00 0.00 12 1 -0.01 0.02 0.01 0.21 -0.20 -0.20 0.20 -0.21 -0.20 13 6 -0.03 -0.04 0.00 0.00 0.03 -0.03 -0.03 0.00 -0.03 14 1 -0.02 0.01 -0.01 0.21 -0.20 0.20 0.20 -0.21 0.20 15 1 0.20 0.20 0.21 0.01 0.02 0.01 0.20 0.21 0.20 16 1 0.22 0.21 -0.22 -0.19 -0.19 0.19 0.00 0.00 -0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3160.9208 3160.9208 3160.9208 Red. masses -- 1.1048 1.1048 1.1048 Frc consts -- 6.5034 6.5034 6.5034 IR Inten -- 3.7313 3.7313 3.7313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 -0.01 -0.02 0.03 0.02 -0.04 0.02 2 1 0.06 -0.06 0.07 -0.15 0.14 -0.14 -0.24 0.24 -0.24 3 1 0.18 0.19 -0.18 0.20 0.20 -0.19 0.11 0.10 -0.10 4 1 0.24 -0.25 -0.24 0.06 -0.07 -0.06 -0.14 0.14 0.15 5 6 -0.03 0.02 -0.01 0.03 0.01 0.04 0.02 -0.04 -0.02 6 1 0.12 -0.12 -0.13 0.09 -0.09 -0.08 -0.25 0.24 0.25 7 1 0.07 0.08 0.07 -0.26 -0.26 -0.25 0.12 0.11 0.11 8 1 0.18 -0.19 0.19 -0.17 0.18 -0.17 -0.13 0.13 -0.14 9 6 -0.04 -0.02 0.03 -0.01 0.02 0.03 -0.02 -0.04 -0.02 10 1 0.26 0.27 -0.27 0.06 0.06 -0.06 0.09 0.09 -0.10 11 1 0.10 0.11 0.11 -0.15 -0.14 -0.14 0.23 0.22 0.22 12 1 0.16 -0.17 -0.16 0.20 -0.20 -0.19 -0.14 0.13 0.13 13 6 -0.03 -0.03 -0.01 0.03 -0.01 0.04 -0.02 -0.04 0.02 14 1 0.04 -0.05 0.05 -0.25 0.26 -0.25 -0.13 0.12 -0.12 15 1 0.20 0.21 0.21 -0.17 -0.18 -0.17 0.10 0.10 0.11 16 1 0.16 0.16 -0.17 0.09 0.08 -0.08 0.22 0.22 -0.22 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 -- 545.30515 545.30515 545.30515 X 0.44120 0.24737 0.86264 Y 0.86368 -0.37810 -0.33331 Z 0.24371 0.89211 -0.38046 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15884 0.15884 0.15884 Rotational constants (GHZ): 3.30960 3.30960 3.30960 Zero-point vibrational energy 402141.5 (Joules/Mol) 96.11412 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 270.38 306.37 306.37 306.37 326.40 (Kelvin) 326.40 388.46 388.46 388.46 883.76 1094.00 1094.00 1094.00 1195.32 1195.32 1195.32 1406.36 1406.36 1458.41 1458.41 1458.41 1962.63 1962.63 1962.63 1994.35 2095.79 2095.79 2095.79 2105.79 2105.79 2132.11 2132.11 2132.11 4409.05 4409.05 4409.05 4411.50 4544.71 4544.71 4545.48 4545.48 4545.48 4547.85 4547.85 4547.85 Zero-point correction= 0.153168 (Hartree/Particle) Thermal correction to Energy= 0.161517 Thermal correction to Enthalpy= 0.162461 Thermal correction to Gibbs Free Energy= 0.124284 Sum of electronic and zero-point Energies= -500.674006 Sum of electronic and thermal Energies= -500.665657 Sum of electronic and thermal Enthalpies= -500.664712 Sum of electronic and thermal Free Energies= -500.702889 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.353 30.062 80.350 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.648 Vibrational 99.576 24.100 19.263 Vibration 1 0.633 1.856 2.248 Vibration 2 0.644 1.821 2.018 Vibration 3 0.644 1.821 2.018 Vibration 4 0.644 1.821 2.018 Vibration 5 0.651 1.800 1.904 Vibration 6 0.651 1.800 1.904 Vibration 7 0.674 1.728 1.596 Vibration 8 0.674 1.728 1.596 Vibration 9 0.674 1.728 1.596 Vibration 10 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.681153D-57 -57.166755 -131.631319 Total V=0 0.192885D+14 13.285298 30.590529 Vib (Bot) 0.166004D-68 -68.779881 -158.371530 Vib (Bot) 1 0.106582D+01 0.027683 0.063743 Vib (Bot) 2 0.931640D+00 -0.030752 -0.070809 Vib (Bot) 3 0.931640D+00 -0.030752 -0.070809 Vib (Bot) 4 0.931640D+00 -0.030752 -0.070809 Vib (Bot) 5 0.869385D+00 -0.060788 -0.139969 Vib (Bot) 6 0.869385D+00 -0.060788 -0.139969 Vib (Bot) 7 0.715803D+00 -0.145206 -0.334350 Vib (Bot) 8 0.715803D+00 -0.145206 -0.334350 Vib (Bot) 9 0.715803D+00 -0.145206 -0.334350 Vib (Bot) 10 0.239528D+00 -0.620644 -1.429085 Vib (V=0) 0.470080D+02 1.672172 3.850318 Vib (V=0) 1 0.167727D+01 0.224603 0.517168 Vib (V=0) 2 0.155733D+01 0.192382 0.442975 Vib (V=0) 3 0.155733D+01 0.192382 0.442975 Vib (V=0) 4 0.155733D+01 0.192382 0.442975 Vib (V=0) 5 0.150291D+01 0.176933 0.407404 Vib (V=0) 6 0.150291D+01 0.176933 0.407404 Vib (V=0) 7 0.137314D+01 0.137715 0.317100 Vib (V=0) 8 0.137314D+01 0.137715 0.317100 Vib (V=0) 9 0.137314D+01 0.137715 0.317100 Vib (V=0) 10 0.105441D+01 0.023011 0.052984 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120123D+05 4.079625 9.393683 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000034793 2 1 0.000002124 -0.000001226 0.000005056 3 1 0.000000000 0.000002452 0.000005056 4 1 -0.000002124 -0.000001226 0.000005056 5 6 0.000000000 -0.000032803 -0.000011598 6 1 -0.000002124 -0.000005176 -0.000000529 7 1 0.000000000 -0.000003950 -0.000003997 8 1 0.000002124 -0.000005176 -0.000000529 9 6 -0.000028408 0.000016401 -0.000011598 10 1 -0.000003421 0.000004427 -0.000000529 11 1 -0.000003421 0.000001975 -0.000003997 12 1 -0.000005544 0.000000749 -0.000000529 13 6 0.000028408 0.000016401 -0.000011598 14 1 0.000005544 0.000000749 -0.000000529 15 1 0.000003421 0.000001975 -0.000003997 16 1 0.000003421 0.000004427 -0.000000529 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034793 RMS 0.000010118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00135 0.00179 0.00179 0.00179 0.00439 Eigenvalues --- 0.00439 0.00717 0.00717 0.00717 0.03904 Eigenvalues --- 0.03933 0.03933 0.03933 0.05294 0.05294 Eigenvalues --- 0.05294 0.06244 0.06244 0.09905 0.09905 Eigenvalues --- 0.09905 0.10188 0.10188 0.10188 0.11139 Eigenvalues --- 0.11139 0.16046 0.16046 0.16046 0.20358 Eigenvalues --- 0.35929 0.35929 0.35929 0.56645 0.65059 Eigenvalues --- 0.65059 0.65059 0.72838 0.72838 0.72838 Eigenvalues --- 0.83710 0.83710 0.83710 0.86638 0.86638 Angle between quadratic step and forces= 47.07 degrees. ClnCor: largest displacement from symmetrization is 2.04D-11 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.59D-15 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 3.43250 0.00003 0.00000 0.00023 0.00023 3.43274 X2 1.68264 0.00000 0.00000 0.00001 0.00001 1.68265 Y2 -0.97147 0.00000 0.00000 0.00000 0.00000 -0.97148 Z2 4.13478 0.00001 0.00000 0.00024 0.00024 4.13502 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.94295 0.00000 0.00000 0.00001 0.00001 1.94296 Z3 4.13478 0.00001 0.00000 0.00024 0.00024 4.13502 X4 -1.68264 0.00000 0.00000 -0.00001 -0.00001 -1.68265 Y4 -0.97147 0.00000 0.00000 0.00000 0.00000 -0.97148 Z4 4.13478 0.00001 0.00000 0.00024 0.00024 4.13502 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -3.23620 -0.00003 0.00000 -0.00022 -0.00022 -3.23641 Z5 -1.14417 -0.00001 0.00000 -0.00008 -0.00008 -1.14425 X6 -1.68264 0.00000 0.00000 -0.00001 -0.00001 -1.68265 Y6 -4.22213 -0.00001 0.00000 -0.00023 -0.00023 -4.22236 Z6 -0.46235 0.00000 0.00000 -0.00008 -0.00008 -0.46242 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -3.25066 0.00000 0.00000 -0.00022 -0.00022 -3.25088 Z7 -3.21009 0.00000 0.00000 -0.00009 -0.00009 -3.21018 X8 1.68264 0.00000 0.00000 0.00001 0.00001 1.68265 Y8 -4.22213 -0.00001 0.00000 -0.00023 -0.00023 -4.22236 Z8 -0.46235 0.00000 0.00000 -0.00008 -0.00008 -0.46242 X9 -2.80263 -0.00003 0.00000 -0.00019 -0.00019 -2.80282 Y9 1.61810 0.00002 0.00000 0.00011 0.00011 1.61821 Z9 -1.14417 -0.00001 0.00000 -0.00008 -0.00008 -1.14425 X10 -2.81515 0.00000 0.00000 -0.00019 -0.00019 -2.81535 Y10 3.56828 0.00000 0.00000 0.00012 0.00012 3.56840 Z10 -0.46235 0.00000 0.00000 -0.00008 -0.00008 -0.46242 X11 -2.81515 0.00000 0.00000 -0.00019 -0.00019 -2.81535 Y11 1.62533 0.00000 0.00000 0.00011 0.00011 1.62544 Z11 -3.21009 0.00000 0.00000 -0.00009 -0.00009 -3.21018 X12 -4.49780 -0.00001 0.00000 -0.00020 -0.00020 -4.49800 Y12 0.65385 0.00000 0.00000 0.00011 0.00011 0.65396 Z12 -0.46235 0.00000 0.00000 -0.00008 -0.00008 -0.46242 X13 2.80263 0.00003 0.00000 0.00019 0.00019 2.80282 Y13 1.61810 0.00002 0.00000 0.00011 0.00011 1.61821 Z13 -1.14417 -0.00001 0.00000 -0.00008 -0.00008 -1.14425 X14 4.49780 0.00001 0.00000 0.00020 0.00020 4.49800 Y14 0.65385 0.00000 0.00000 0.00011 0.00011 0.65396 Z14 -0.46235 0.00000 0.00000 -0.00008 -0.00008 -0.46242 X15 2.81515 0.00000 0.00000 0.00019 0.00019 2.81535 Y15 1.62533 0.00000 0.00000 0.00011 0.00011 1.62544 Z15 -3.21009 0.00000 0.00000 -0.00009 -0.00009 -3.21018 X16 2.81515 0.00000 0.00000 0.00019 0.00019 2.81535 Y16 3.56828 0.00000 0.00000 0.00012 0.00012 3.56840 Z16 -0.46235 0.00000 0.00000 -0.00008 -0.00008 -0.46242 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 0.000010 0.000300 YES Maximum Displacement 0.000241 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-2.345692D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-044|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| HW4717|21-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||jun P(CH3)4 freq||1,1|C,-0.0000000009,0.0000000004,1.8164034 1|H,0.8904164391,-0.5140821716,2.18803166|H,-0.0000000006,1.0281643437 ,2.1880316592|H,-0.8904164418,-0.5140821707,2.1880316591|C,-0.00000000 06,-1.7125215571,-0.6054678014|H,-0.8904164415,-2.2342567541,-0.244662 5654|H,0.,-1.7201745833,-1.6987065235|H,0.8904164395,-2.234256755,-0.2 446625645|C,-1.4830871721,0.8562607791,-0.6054678027|H,-1.4897148867,1 .8882516354,-0.2446625666|H,-1.4897148865,0.8600872919,-1.6987065249|H ,-2.3801313279,0.346005121,-0.2446625667|C,1.4830871736,0.8562607776,- 0.6054678012|H,2.3801313285,0.3460051186,-0.2446625643|H,1.4897148891, 0.8600872904,-1.6987065233|H,1.4897148888,1.8882516339,-0.2446625651|P ,0.,0.,0.0000000012||Version=EM64W-G09RevD.01|State=1-A1|HF=-500.82717 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 16:39:59 2019.