Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11996. 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 10-May-2019 ****************************************** %chk=H:\Year 2 Inorganic Lab\FG_P(CH3)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; ------------------------- P(CH3)4 frequency and MOs ------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.79879 -1.63041 -0.05119 H -1.36627 -1.73828 -0.9794 H -0.04181 -2.41772 -0.0029 H -1.47976 -1.73842 0.79724 C -1.2678 1.29809 -0.08097 H -1.95139 1.2045 0.76706 H -0.79478 2.28325 -0.05023 H -1.83729 1.20517 -1.00955 C 0.93866 0.16603 1.54602 H 1.70441 -0.61223 1.60226 H 1.42273 1.14553 1.58459 H 0.26642 0.0669 2.40246 C 1.12794 0.16625 -1.41386 H 0.57026 0.06701 -2.34893 H 1.6128 1.14583 -1.39045 H 1.89475 -0.61188 -1.3721 P -0.00001 0.00004 -0.00001 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 -0.798787 -1.630405 -0.051191 2 1 0 -1.366266 -1.738275 -0.979396 3 1 0 -0.041810 -2.417721 -0.002903 4 1 0 -1.479762 -1.738423 0.797242 5 6 0 -1.267797 1.298093 -0.080968 6 1 0 -1.951391 1.204501 0.767064 7 1 0 -0.794779 2.283251 -0.050227 8 1 0 -1.837291 1.205174 -1.009548 9 6 0 0.938662 0.166032 1.546023 10 1 0 1.704410 -0.612234 1.602259 11 1 0 1.422727 1.145532 1.584587 12 1 0 0.266419 0.066902 2.402461 13 6 0 1.127935 0.166246 -1.413855 14 1 0 0.570256 0.067010 -2.348927 15 1 0 1.612799 1.145832 -1.390452 16 1 0 1.894751 -0.611881 -1.372103 17 15 0 -0.000010 0.000036 -0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093267 0.000000 3 H 1.093258 1.780272 0.000000 4 H 1.093267 1.780260 1.780276 0.000000 5 C 2.965967 3.168028 3.913619 3.168061 0.000000 6 H 3.167764 3.471660 4.166514 2.980629 1.093260 7 H 3.913658 4.166848 4.761128 4.166685 1.093265 8 H 3.168193 2.981051 4.166828 3.472331 1.093260 9 C 2.965975 3.913671 3.168008 3.168027 2.965994 10 H 3.168054 4.166769 2.980874 3.472075 3.913645 11 H 3.913658 4.761180 4.166745 4.166719 3.168007 12 H 3.167952 4.166687 3.471906 2.980784 3.168133 13 C 2.965985 3.168121 3.167961 3.913668 2.966007 14 H 3.167821 2.980736 3.471648 4.166598 3.168224 15 H 3.913676 4.166758 4.166765 4.761183 3.167928 16 H 3.168177 3.472350 2.980945 4.166832 3.913661 17 P 1.816316 2.418178 2.418120 2.418163 1.816257 6 7 8 9 10 6 H 0.000000 7 H 1.780286 0.000000 8 H 1.780272 1.780275 0.000000 9 C 3.168217 3.167878 3.913652 0.000000 10 H 4.166888 4.166592 4.761108 1.093266 0.000000 11 H 3.472246 2.980663 4.166631 1.093264 1.780281 12 H 2.981164 3.471890 4.166901 1.093263 1.780272 13 C 3.913647 3.168284 3.167870 2.965923 3.167854 14 H 4.166772 3.472617 2.980878 3.913587 4.166479 15 H 4.166745 2.980999 3.471560 3.168178 3.472104 16 H 4.761101 4.166859 4.166686 3.167762 2.980446 17 P 2.418062 2.418109 2.418084 1.816279 2.418094 11 12 13 14 15 11 H 0.000000 12 H 1.780283 0.000000 13 C 3.168053 3.913610 0.000000 14 H 4.166827 4.761093 1.093258 0.000000 15 H 2.981105 4.166895 1.093266 1.780288 0.000000 16 H 3.471790 4.166479 1.093266 1.780271 1.780278 17 P 2.418115 2.418121 1.816274 2.418081 2.418127 16 17 16 H 0.000000 17 P 2.418100 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792892 -1.633495 -0.043814 2 1 0 -1.362026 -1.746641 -0.970376 3 1 0 -0.032917 -2.417854 0.005488 4 1 0 -1.471582 -1.741094 0.806501 5 6 0 -1.272743 1.293141 -0.082596 6 1 0 -1.954106 1.199957 0.767274 7 1 0 -0.803287 2.280130 -0.056291 8 1 0 -1.843948 1.194937 -1.009580 9 6 0 0.941470 0.174797 1.543347 10 1 0 1.710200 -0.600453 1.600547 11 1 0 1.422010 1.156195 1.577470 12 1 0 0.271496 0.076145 2.401617 13 6 0 1.124179 0.165523 -1.416929 14 1 0 0.564797 0.061023 -2.350409 15 1 0 1.605484 1.146958 -1.397969 16 1 0 1.893944 -0.609634 -1.374216 17 15 0 -0.000010 0.000036 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095076 3.3094288 3.3093845 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6958117111 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 3.39D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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. Keep R1 ints in memory in canonical form, NReq=48791934. 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) = -500.827016279 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.10549522D+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 canonical form, NReq=48718467. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 2.09D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 1.29D+00 3.27D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.06D-03 1.79D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.78D-06 4.96D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.27D-09 1.11D-05. 11 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.96D-12 4.02D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.56D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 269 with 54 vectors. Isotropic polarizability for W= 0.000000 60.51 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34281 -10.37611 -10.37611 -10.37610 -10.37610 Alpha occ. eigenvalues -- -6.80824 -4.96978 -4.96978 -4.96978 -0.99280 Alpha occ. eigenvalues -- -0.89089 -0.89088 -0.89087 -0.73299 -0.63379 Alpha occ. eigenvalues -- -0.63378 -0.63378 -0.60230 -0.60229 -0.57879 Alpha occ. eigenvalues -- -0.57879 -0.57878 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11002 -0.11001 -0.10999 -0.10155 -0.05091 Alpha virt. eigenvalues -- -0.04128 -0.04126 -0.03826 -0.03826 -0.03826 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19724 0.19726 0.19726 0.24760 Alpha virt. eigenvalues -- 0.24761 0.29677 0.43576 0.43577 0.43577 Alpha virt. eigenvalues -- 0.46732 0.46733 0.46734 0.47403 0.56963 Alpha virt. eigenvalues -- 0.56964 0.57690 0.57692 0.57693 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69737 0.69737 0.69738 Alpha virt. eigenvalues -- 0.71106 0.71625 0.71626 0.71626 0.74113 Alpha virt. eigenvalues -- 0.74114 0.81622 0.81623 0.81623 1.09575 Alpha virt. eigenvalues -- 1.09577 1.09578 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23836 1.30730 1.30730 1.50583 1.50585 Alpha virt. eigenvalues -- 1.50588 1.75121 1.85228 1.85228 1.85229 Alpha virt. eigenvalues -- 1.85326 1.87429 1.87430 1.88002 1.88002 Alpha virt. eigenvalues -- 1.88003 1.93272 1.93272 1.93272 1.96549 Alpha virt. eigenvalues -- 1.96551 1.96551 2.14690 2.14691 2.14691 Alpha virt. eigenvalues -- 2.19124 2.19124 2.19125 2.19425 2.19426 Alpha virt. eigenvalues -- 2.41956 2.47498 2.47498 2.47500 2.61142 Alpha virt. eigenvalues -- 2.61143 2.65373 2.65373 2.65374 2.67394 Alpha virt. eigenvalues -- 2.67394 2.67395 2.95840 3.00667 3.00667 Alpha virt. eigenvalues -- 3.00668 3.22462 3.22462 3.22463 3.24338 Alpha virt. eigenvalues -- 3.24339 3.25158 3.25158 3.25158 3.34976 Alpha virt. eigenvalues -- 4.26252 4.27347 4.27348 4.27349 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34281 -10.37611 -10.37611 -10.37610 -10.37610 1 1 C 1S 0.00000 -0.00858 -0.35518 0.90273 0.21158 2 2S 0.00007 -0.00043 -0.01780 0.04567 0.01087 3 2PX 0.00004 0.00004 -0.00006 0.00018 0.00001 4 2PY 0.00008 -0.00002 -0.00016 0.00034 0.00007 5 2PZ 0.00000 0.00003 -0.00003 -0.00001 0.00003 6 3S 0.00069 0.00010 0.00477 -0.01514 -0.00467 7 3PX -0.00003 -0.00016 -0.00020 -0.00092 -0.00059 8 3PY -0.00006 0.00006 -0.00026 -0.00179 -0.00139 9 3PZ 0.00000 -0.00011 0.00010 0.00002 -0.00015 10 4XX -0.00001 0.00011 0.00323 -0.00814 -0.00192 11 4YY -0.00014 0.00005 0.00323 -0.00839 -0.00200 12 4ZZ 0.00002 0.00008 0.00320 -0.00808 -0.00187 13 4XY -0.00009 0.00003 0.00003 -0.00016 -0.00010 14 4XZ 0.00000 0.00001 -0.00001 -0.00001 0.00001 15 4YZ -0.00001 0.00002 -0.00002 -0.00003 0.00002 16 2 H 1S -0.00007 0.00003 0.00007 -0.00009 0.00003 17 2S -0.00033 -0.00055 -0.00081 0.00175 -0.00018 18 3PX -0.00002 -0.00002 0.00005 -0.00008 -0.00007 19 3PY -0.00002 -0.00006 0.00000 0.00002 -0.00002 20 3PZ -0.00002 -0.00003 0.00006 -0.00019 -0.00006 21 3 H 1S -0.00007 -0.00003 0.00007 -0.00009 0.00003 22 2S -0.00033 0.00051 -0.00084 0.00174 -0.00018 23 3PX 0.00001 0.00001 -0.00006 0.00018 0.00004 24 3PY -0.00004 0.00007 0.00005 -0.00011 -0.00008 25 3PZ 0.00000 0.00002 -0.00002 0.00000 0.00002 26 4 H 1S -0.00007 0.00000 0.00010 -0.00007 0.00000 27 2S -0.00033 -0.00004 -0.00140 0.00137 0.00043 28 3PX -0.00003 0.00003 0.00000 -0.00014 -0.00001 29 3PY -0.00002 -0.00001 -0.00006 -0.00001 0.00003 30 3PZ 0.00002 0.00002 -0.00004 0.00018 0.00004 31 5 C 1S 0.00000 0.72334 0.62819 0.22193 0.13717 32 2S 0.00007 0.03648 0.03179 0.01134 0.00711 33 2PX 0.00006 0.00023 0.00017 0.00008 0.00001 34 2PY -0.00006 -0.00022 -0.00020 -0.00003 -0.00003 35 2PZ 0.00000 0.00004 -0.00002 -0.00001 0.00003 36 3S 0.00069 -0.01134 -0.01062 -0.00450 -0.00350 37 3PX -0.00005 -0.00065 -0.00096 -0.00097 -0.00095 38 3PY 0.00005 0.00058 0.00112 0.00076 0.00105 39 3PZ 0.00000 -0.00014 0.00005 0.00001 -0.00018 40 4XX -0.00008 -0.00659 -0.00577 -0.00201 -0.00130 41 4YY -0.00008 -0.00662 -0.00573 -0.00209 -0.00127 42 4ZZ 0.00002 -0.00649 -0.00563 -0.00197 -0.00120 43 4XY 0.00012 0.00013 0.00015 0.00009 0.00009 44 4XZ -0.00001 0.00001 -0.00003 -0.00002 0.00002 45 4YZ 0.00001 -0.00001 0.00003 0.00002 -0.00002 46 6 H 1S -0.00007 -0.00011 -0.00005 0.00003 0.00001 47 2S -0.00033 0.00172 0.00097 -0.00027 0.00025 48 3PX -0.00003 -0.00005 -0.00011 -0.00007 0.00001 49 3PY 0.00001 -0.00005 -0.00004 0.00003 -0.00003 50 3PZ 0.00002 0.00014 0.00011 0.00007 0.00003 51 7 H 1S -0.00007 -0.00011 -0.00004 -0.00002 0.00004 52 2S -0.00033 0.00172 0.00078 0.00062 -0.00031 53 3PX 0.00000 0.00011 0.00007 0.00006 0.00001 54 3PY 0.00004 0.00010 0.00016 0.00000 0.00007 55 3PZ 0.00000 0.00002 -0.00002 -0.00001 0.00002 56 8 H 1S -0.00007 -0.00008 -0.00008 0.00001 0.00004 57 2S -0.00033 0.00121 0.00156 0.00010 -0.00036 58 3PX -0.00003 -0.00009 -0.00002 -0.00002 -0.00007 59 3PY 0.00001 -0.00002 -0.00007 0.00001 0.00000 60 3PZ -0.00003 -0.00016 -0.00011 -0.00007 -0.00005 61 9 C 1S 0.00000 -0.68012 0.67315 0.22601 0.13835 62 2S 0.00007 -0.03429 0.03406 0.01155 0.00717 63 2PX -0.00005 0.00017 -0.00013 -0.00002 -0.00005 64 2PY -0.00001 0.00000 -0.00006 0.00002 0.00000 65 2PZ -0.00008 0.00025 -0.00024 -0.00009 -0.00001 66 3S 0.00069 0.01061 -0.01132 -0.00456 -0.00352 67 3PX 0.00004 -0.00047 0.00073 0.00053 0.00085 68 3PY 0.00001 0.00002 0.00028 0.00000 0.00014 69 3PZ 0.00006 -0.00062 0.00132 0.00111 0.00114 70 4XX -0.00003 0.00615 -0.00611 -0.00207 -0.00123 71 4YY 0.00002 0.00611 -0.00602 -0.00201 -0.00121 72 4ZZ -0.00012 0.00627 -0.00622 -0.00209 -0.00135 73 4XY -0.00001 0.00002 0.00000 -0.00003 -0.00001 74 4XZ -0.00010 0.00010 -0.00015 -0.00009 -0.00007 75 4YZ -0.00002 0.00004 0.00000 -0.00004 -0.00002 76 10 H 1S -0.00007 0.00007 -0.00008 0.00001 0.00004 77 2S -0.00033 -0.00111 0.00163 0.00011 -0.00036 78 3PX 0.00003 -0.00012 0.00006 0.00007 0.00005 79 3PY -0.00002 0.00012 -0.00012 -0.00003 -0.00005 80 3PZ 0.00002 -0.00001 -0.00006 -0.00001 0.00004 81 11 H 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atoms (all electrons): 1 2 3 4 5 6 1 C 5.135714 0.377523 0.377526 0.377517 -0.032280 -0.001798 2 H 0.377523 0.484056 -0.016356 -0.016358 -0.001795 -0.000138 3 H 0.377526 -0.016356 0.484048 -0.016353 0.001669 0.000006 4 H 0.377517 -0.016358 -0.016353 0.484048 -0.001797 0.000786 5 C -0.032280 -0.001795 0.001669 -0.001797 5.135683 0.377536 6 H -0.001798 -0.000138 0.000006 0.000786 0.377536 0.484023 7 H 0.001669 0.000006 -0.000029 0.000006 0.377515 -0.016349 8 H -0.001796 0.000786 0.000006 -0.000137 0.377513 -0.016354 9 C -0.032278 0.001669 -0.001796 -0.001797 -0.032268 -0.001797 10 H -0.001796 0.000006 0.000786 -0.000137 0.001670 0.000006 11 H 0.001669 -0.000029 0.000006 0.000006 -0.001797 -0.000137 12 H -0.001797 0.000006 -0.000137 0.000786 -0.001796 0.000785 13 C -0.032271 -0.001796 -0.001797 0.001669 -0.032280 0.001670 14 H -0.001798 0.000786 -0.000138 0.000006 -0.001796 0.000006 15 H 0.001669 0.000006 0.000006 -0.000029 -0.001797 0.000006 16 H -0.001795 -0.000137 0.000785 0.000006 0.001669 -0.000029 17 P 0.345298 -0.021448 -0.021448 -0.021430 0.345318 -0.021439 7 8 9 10 11 12 1 C 0.001669 -0.001796 -0.032278 -0.001796 0.001669 -0.001797 2 H 0.000006 0.000786 0.001669 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001796 0.000786 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001797 -0.000137 0.000006 0.000786 5 C 0.377515 0.377513 -0.032268 0.001670 -0.001797 -0.001796 6 H -0.016349 -0.016354 -0.001797 0.000006 -0.000137 0.000785 7 H 0.484043 -0.016358 -0.001798 0.000006 0.000786 -0.000138 8 H -0.016358 0.484056 0.001669 -0.000029 0.000006 0.000006 9 C -0.001798 0.001669 5.135718 0.377526 0.377514 0.377517 10 H 0.000006 -0.000029 0.377526 0.484026 -0.016352 -0.016351 11 H 0.000786 0.000006 0.377514 -0.016352 0.484039 -0.016353 12 H -0.000138 0.000006 0.377517 -0.016351 -0.016353 0.484043 13 C -0.001795 -0.001796 -0.032281 -0.001798 -0.001796 0.001670 14 H -0.000137 0.000786 0.001669 0.000006 0.000006 -0.000029 15 H 0.000785 -0.000138 -0.001795 -0.000137 0.000785 0.000006 16 H 0.000006 0.000006 -0.001797 0.000786 -0.000138 0.000006 17 P -0.021445 -0.021447 0.345325 -0.021442 -0.021444 -0.021451 13 14 15 16 17 1 C -0.032271 -0.001798 0.001669 -0.001795 0.345298 2 H -0.001796 0.000786 0.000006 -0.000137 -0.021448 3 H -0.001797 -0.000138 0.000006 0.000785 -0.021448 4 H 0.001669 0.000006 -0.000029 0.000006 -0.021430 5 C -0.032280 -0.001796 -0.001797 0.001669 0.345318 6 H 0.001670 0.000006 0.000006 -0.000029 -0.021439 7 H -0.001795 -0.000137 0.000785 0.000006 -0.021445 8 H -0.001796 0.000786 -0.000138 0.000006 -0.021447 9 C -0.032281 0.001669 -0.001795 -0.001797 0.345325 10 H -0.001798 0.000006 -0.000137 0.000786 -0.021442 11 H -0.001796 0.000006 0.000785 -0.000138 -0.021444 12 H 0.001670 -0.000029 0.000006 0.000006 -0.021451 13 C 5.135656 0.377533 0.377535 0.377513 0.345263 14 H 0.377533 0.484057 -0.016352 -0.016359 -0.021443 15 H 0.377535 -0.016352 0.484058 -0.016360 -0.021442 16 H 0.377513 -0.016359 -0.016360 0.484089 -0.021446 17 P 0.345263 -0.021443 -0.021442 -0.021446 13.150863 Mulliken charges: 1 1 C -0.510977 2 H 0.193214 3 H 0.193216 4 H 0.193210 5 C -0.510966 6 H 0.193218 7 H 0.193227 8 H 0.193222 9 C -0.511001 10 H 0.193228 11 H 0.193230 12 H 0.193229 13 C -0.510899 14 H 0.193198 15 H 0.193196 16 H 0.193197 17 P 0.725257 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068663 5 C 0.068701 9 C 0.068686 13 C 0.068692 17 P 0.725257 APT charges: 1 1 C -0.269733 2 H 0.068827 3 H 0.068837 4 H 0.068846 5 C -0.269824 6 H 0.068872 7 H 0.068842 8 H 0.068825 9 C -0.269796 10 H 0.068838 11 H 0.068831 12 H 0.068824 13 C -0.269738 14 H 0.068869 15 H 0.068834 16 H 0.068814 17 P 1.253031 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063223 5 C -0.063284 9 C -0.063304 13 C -0.063221 17 P 1.253031 Electronic spatial extent (au): = 603.0391 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= 0.0002 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2649 YY= -31.2655 ZZ= -31.2658 XY= 0.0000 XZ= 0.0002 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0005 YY= -0.0001 ZZ= -0.0004 XY= 0.0000 XZ= 0.0002 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1314 YYY= -0.9361 ZZZ= 0.3564 XYY= -1.7959 XXY= 0.6137 XXZ= -0.2493 XZZ= 1.9258 YZZ= 0.3232 YYZ= -0.1054 XYZ= 0.0298 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.4537 YYYY= -234.4078 ZZZZ= -234.9247 XXXY= -3.5967 XXXZ= -1.3038 YYYX= 1.7458 YYYZ= 0.0362 ZZZX= 0.6468 ZZZY= 0.4172 XXYY= -75.3474 XXZZ= -74.8269 YYZZ= -85.8626 XXYZ= -0.4543 YYXZ= 0.6591 ZZXY= 1.8519 N-N= 2.626958117111D+02 E-N=-1.693609424775D+03 KE= 4.978553988936D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342814 106.043705 2 O -10.376110 15.881637 3 O -10.376109 15.881781 4 O -10.376104 15.881879 5 O -10.376097 15.882059 6 O -6.808240 15.682443 7 O -4.969783 14.704858 8 O -4.969783 14.704858 9 O -4.969782 14.704856 10 O -0.992795 1.499434 11 O -0.890886 1.374236 12 O -0.890879 1.374226 13 O -0.890873 1.374226 14 O -0.732986 1.627713 15 O -0.633786 1.029701 16 O -0.633781 1.029703 17 O -0.633780 1.029722 18 O -0.602298 0.965658 19 O -0.602294 0.965666 20 O -0.578788 1.048175 21 O -0.578787 1.048180 22 O -0.578784 1.048175 23 O -0.539288 1.381601 24 O -0.539281 1.381588 25 O -0.539279 1.381620 26 V -0.110019 1.504102 27 V -0.110005 1.504147 28 V -0.109991 1.504119 29 V -0.101555 0.892867 30 V -0.050914 2.726589 31 V -0.041276 0.829350 32 V -0.041260 0.829385 33 V -0.038261 0.862898 34 V -0.038257 0.862919 35 V -0.038256 0.862908 36 V 0.006379 1.143665 37 V 0.006382 1.143715 38 V 0.006383 1.143719 39 V 0.025581 1.012190 40 V 0.025582 1.012201 41 V 0.025583 1.012202 42 V 0.197242 1.951907 43 V 0.197257 1.951863 44 V 0.197261 1.951798 45 V 0.247597 1.735051 46 V 0.247612 1.735016 47 V 0.296767 1.650606 48 V 0.435763 1.925103 49 V 0.435767 1.925143 50 V 0.435774 1.925177 51 V 0.467319 1.878443 52 V 0.467329 1.878457 53 V 0.467340 1.878499 54 V 0.474031 1.859600 55 V 0.569632 1.890903 56 V 0.569639 1.890891 57 V 0.576904 1.779564 58 V 0.576918 1.779564 59 V 0.576927 1.779564 60 V 0.685465 2.264949 61 V 0.685474 2.265026 62 V 0.685478 2.265108 63 V 0.697373 2.477476 64 V 0.697374 2.477474 65 V 0.697379 2.477476 66 V 0.711058 2.552108 67 V 0.716249 2.657961 68 V 0.716258 2.657996 69 V 0.716262 2.657978 70 V 0.741128 2.422301 71 V 0.741137 2.422325 72 V 0.816222 2.752920 73 V 0.816233 2.752997 74 V 0.816235 2.752984 75 V 1.095751 2.254803 76 V 1.095769 2.254831 77 V 1.095783 2.254835 78 V 1.228260 2.454599 79 V 1.228263 2.454600 80 V 1.228264 2.454604 81 V 1.238359 2.314654 82 V 1.307300 2.554147 83 V 1.307301 2.554147 84 V 1.505827 2.729442 85 V 1.505848 2.729464 86 V 1.505880 2.729493 87 V 1.751211 3.728291 88 V 1.852276 2.841543 89 V 1.852281 2.841539 90 V 1.852285 2.841542 91 V 1.853262 2.835607 92 V 1.874292 3.113359 93 V 1.874297 3.113356 94 V 1.880017 3.197074 95 V 1.880025 3.197065 96 V 1.880029 3.197078 97 V 1.932720 3.277189 98 V 1.932720 3.277192 99 V 1.932723 3.277185 100 V 1.965487 3.591920 101 V 1.965511 3.591979 102 V 1.965514 3.592008 103 V 2.146904 3.208796 104 V 2.146908 3.208801 105 V 2.146911 3.208802 106 V 2.191237 3.328175 107 V 2.191242 3.328171 108 V 2.191252 3.328193 109 V 2.194250 3.379488 110 V 2.194256 3.379497 111 V 2.419557 3.507135 112 V 2.474981 3.540345 113 V 2.474985 3.540343 114 V 2.475001 3.540359 115 V 2.611421 3.784043 116 V 2.611426 3.784049 117 V 2.653726 3.780659 118 V 2.653733 3.780669 119 V 2.653735 3.780670 120 V 2.673939 3.825476 121 V 2.673942 3.825483 122 V 2.673945 3.825481 123 V 2.958404 5.191282 124 V 3.006668 4.925950 125 V 3.006674 4.925958 126 V 3.006677 4.925958 127 V 3.224617 5.073451 128 V 3.224620 5.073456 129 V 3.224629 5.073462 130 V 3.243384 5.076309 131 V 3.243391 5.076321 132 V 3.251578 5.055435 133 V 3.251579 5.055433 134 V 3.251581 5.055430 135 V 3.349759 10.516858 136 V 4.262518 9.986653 137 V 4.273474 10.005232 138 V 4.273477 10.005228 139 V 4.273490 10.005230 Total kinetic energy from orbitals= 4.978553988936D+02 Exact polarizability: 60.511 0.001 60.511 0.001 -0.001 60.510 Approx polarizability: 83.284 0.001 83.282 0.001 -0.001 83.281 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: P(CH3)4 frequency and MOs Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25524 2 C 1 S Val( 2S) 1.20596 -0.52899 3 C 1 S Ryd( 3S) 0.00142 1.00831 4 C 1 S Ryd( 4S) 0.00001 4.10828 5 C 1 px Val( 2p) 1.29722 -0.31078 6 C 1 px Ryd( 3p) 0.00121 0.49567 7 C 1 py Val( 2p) 1.23136 -0.33796 8 C 1 py Ryd( 3p) 0.00231 0.47098 9 C 1 pz Val( 2p) 1.31746 -0.30243 10 C 1 pz Ryd( 3p) 0.00087 0.50327 11 C 1 dxy Ryd( 3d) 0.00092 2.14062 12 C 1 dxz Ryd( 3d) 0.00073 2.32766 13 C 1 dyz Ryd( 3d) 0.00006 1.75909 14 C 1 dx2y2 Ryd( 3d) 0.00045 1.85160 15 C 1 dz2 Ryd( 3d) 0.00085 2.14866 16 H 2 S Val( 1S) 0.70114 -0.07623 17 H 2 S Ryd( 2S) 0.00056 0.49629 18 H 2 px Ryd( 2p) 0.00014 2.32758 19 H 2 py Ryd( 2p) 0.00010 2.12721 20 H 2 pz Ryd( 2p) 0.00025 2.64116 21 H 3 S Val( 1S) 0.70115 -0.07623 22 H 3 S Ryd( 2S) 0.00056 0.49629 23 H 3 px Ryd( 2p) 0.00018 2.46713 24 H 3 py Ryd( 2p) 0.00025 2.48704 25 H 3 pz Ryd( 2p) 0.00005 2.14181 26 H 4 S Val( 1S) 0.70115 -0.07624 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00017 2.40795 29 H 4 py Ryd( 2p) 0.00010 2.12642 30 H 4 pz Ryd( 2p) 0.00021 2.56157 31 C 5 S Cor( 1S) 1.99942 -10.25524 32 C 5 S Val( 2S) 1.20595 -0.52900 33 C 5 S Ryd( 3S) 0.00142 1.00829 34 C 5 S Ryd( 4S) 0.00001 4.10829 35 C 5 px Val( 2p) 1.26522 -0.32400 36 C 5 px Ryd( 3p) 0.00174 0.48366 37 C 5 py Val( 2p) 1.26354 -0.32470 38 C 5 py Ryd( 3p) 0.00177 0.48305 39 C 5 pz Val( 2p) 1.31730 -0.30250 40 C 5 pz Ryd( 3p) 0.00087 0.50318 41 C 5 dxy Ryd( 3d) 0.00123 2.08179 42 C 5 dxz Ryd( 3d) 0.00062 2.30202 43 C 5 dyz Ryd( 3d) 0.00017 1.78362 44 C 5 dx2y2 Ryd( 3d) 0.00014 1.91116 45 C 5 dz2 Ryd( 3d) 0.00085 2.14906 46 H 6 S Val( 1S) 0.70114 -0.07624 47 H 6 S Ryd( 2S) 0.00056 0.49629 48 H 6 px Ryd( 2p) 0.00020 2.40445 49 H 6 py Ryd( 2p) 0.00007 2.13067 50 H 6 pz Ryd( 2p) 0.00021 2.56083 51 H 7 S Val( 1S) 0.70114 -0.07624 52 H 7 S Ryd( 2S) 0.00056 0.49630 53 H 7 px Ryd( 2p) 0.00011 2.25073 54 H 7 py Ryd( 2p) 0.00032 2.70446 55 H 7 pz Ryd( 2p) 0.00005 2.14075 56 H 8 S Val( 1S) 0.70114 -0.07624 57 H 8 S Ryd( 2S) 0.00056 0.49629 58 H 8 px Ryd( 2p) 0.00016 2.32291 59 H 8 py Ryd( 2p) 0.00007 2.13118 60 H 8 pz Ryd( 2p) 0.00025 2.64187 61 C 9 S Cor( 1S) 1.99942 -10.25524 62 C 9 S Val( 2S) 1.20595 -0.52900 63 C 9 S Ryd( 3S) 0.00142 1.00829 64 C 9 S Ryd( 4S) 0.00001 4.10828 65 C 9 px Val( 2p) 1.28891 -0.31423 66 C 9 px Ryd( 3p) 0.00135 0.49253 67 C 9 py Val( 2p) 1.31654 -0.30282 68 C 9 py Ryd( 3p) 0.00089 0.50290 69 C 9 pz Val( 2p) 1.24062 -0.33415 70 C 9 pz Ryd( 3p) 0.00215 0.47445 71 C 9 dxy Ryd( 3d) 0.00069 2.29457 72 C 9 dxz Ryd( 3d) 0.00107 2.14089 73 C 9 dyz Ryd( 3d) 0.00011 1.76171 74 C 9 dx2y2 Ryd( 3d) 0.00045 1.96031 75 C 9 dz2 Ryd( 3d) 0.00069 2.07015 76 H 10 S Val( 1S) 0.70113 -0.07624 77 H 10 S Ryd( 2S) 0.00056 0.49629 78 H 10 px Ryd( 2p) 0.00021 2.48324 79 H 10 py Ryd( 2p) 0.00018 2.48942 80 H 10 pz Ryd( 2p) 0.00009 2.12327 81 H 11 S Val( 1S) 0.70114 -0.07623 82 H 11 S Ryd( 2S) 0.00056 0.49629 83 H 11 px Ryd( 2p) 0.00012 2.27124 84 H 11 py Ryd( 2p) 0.00027 2.70294 85 H 11 pz Ryd( 2p) 0.00009 2.12177 86 H 12 S Val( 1S) 0.70114 -0.07623 87 H 12 S Ryd( 2S) 0.00056 0.49628 88 H 12 px Ryd( 2p) 0.00015 2.38974 89 H 12 py Ryd( 2p) 0.00005 2.14571 90 H 12 pz Ryd( 2p) 0.00028 2.56051 91 C 13 S Cor( 1S) 1.99942 -10.25523 92 C 13 S Val( 2S) 1.20595 -0.52899 93 C 13 S Ryd( 3S) 0.00142 1.00832 94 C 13 S Ryd( 4S) 0.00001 4.10831 95 C 13 px Val( 2p) 1.27671 -0.31924 96 C 13 px Ryd( 3p) 0.00155 0.48801 97 C 13 py Val( 2p) 1.31663 -0.30277 98 C 13 py Ryd( 3p) 0.00089 0.50297 99 C 13 pz Val( 2p) 1.25270 -0.32916 100 C 13 pz Ryd( 3p) 0.00195 0.47897 101 C 13 dxy Ryd( 3d) 0.00065 2.28467 102 C 13 dxz Ryd( 3d) 0.00120 2.11647 103 C 13 dyz Ryd( 3d) 0.00015 1.77224 104 C 13 dx2y2 Ryd( 3d) 0.00047 1.93965 105 C 13 dz2 Ryd( 3d) 0.00054 2.11464 106 H 14 S Val( 1S) 0.70115 -0.07623 107 H 14 S Ryd( 2S) 0.00056 0.49630 108 H 14 px Ryd( 2p) 0.00013 2.30738 109 H 14 py Ryd( 2p) 0.00005 2.14643 110 H 14 pz Ryd( 2p) 0.00030 2.64217 111 H 15 S Val( 1S) 0.70114 -0.07623 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00013 2.26925 114 H 15 py Ryd( 2p) 0.00027 2.70294 115 H 15 pz Ryd( 2p) 0.00008 2.12377 116 H 16 S Val( 1S) 0.70115 -0.07624 117 H 16 S Ryd( 2S) 0.00056 0.49631 118 H 16 px Ryd( 2p) 0.00022 2.48217 119 H 16 py Ryd( 2p) 0.00018 2.48943 120 H 16 pz Ryd( 2p) 0.00008 2.12436 121 P 17 S Cor( 1S) 2.00000 -76.49149 122 P 17 S Cor( 2S) 1.99865 -7.46657 123 P 17 S Val( 3S) 1.03674 -0.56876 124 P 17 S Ryd( 4S) 0.00204 0.50117 125 P 17 S Ryd( 5S) 0.00000 3.25264 126 P 17 px Cor( 2p) 1.99983 -4.96016 127 P 17 px Val( 3p) 0.75038 -0.24738 128 P 17 px Ryd( 4p) 0.00056 0.22894 129 P 17 py Cor( 2p) 1.99983 -4.96016 130 P 17 py Val( 3p) 0.75040 -0.24740 131 P 17 py Ryd( 4p) 0.00056 0.22892 132 P 17 pz Cor( 2p) 1.99983 -4.96016 133 P 17 pz Val( 3p) 0.75039 -0.24739 134 P 17 pz Ryd( 4p) 0.00056 0.22893 135 P 17 dxy Ryd( 3d) 0.01078 0.86017 136 P 17 dxz Ryd( 3d) 0.01108 0.87017 137 P 17 dyz Ryd( 3d) 0.00469 0.65812 138 P 17 dx2y2 Ryd( 3d) 0.00676 0.72675 139 P 17 dz2 Ryd( 3d) 0.00965 0.82277 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 -1.06024 1.99942 5.05199 0.00883 7.06024 H 2 0.29781 0.00000 0.70114 0.00104 0.70219 H 3 0.29781 0.00000 0.70115 0.00104 0.70219 H 4 0.29781 0.00000 0.70115 0.00104 0.70219 C 5 -1.06027 1.99942 5.05202 0.00883 7.06027 H 6 0.29782 0.00000 0.70114 0.00104 0.70218 H 7 0.29782 0.00000 0.70114 0.00104 0.70218 H 8 0.29782 0.00000 0.70114 0.00104 0.70218 C 9 -1.06027 1.99942 5.05203 0.00883 7.06027 H 10 0.29782 0.00000 0.70113 0.00104 0.70218 H 11 0.29782 0.00000 0.70114 0.00104 0.70218 H 12 0.29782 0.00000 0.70114 0.00104 0.70218 C 13 -1.06024 1.99942 5.05199 0.00883 7.06024 H 14 0.29780 0.00000 0.70115 0.00104 0.70220 H 15 0.29781 0.00000 0.70114 0.00104 0.70219 H 16 0.29780 0.00000 0.70115 0.00104 0.70220 P 17 1.66726 9.99814 3.28792 0.04668 13.33274 ======================================================================= * Total * 1.00000 17.99581 31.90967 0.09453 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90967 ( 99.7177% of 32) Natural Minimal Basis 49.90547 ( 99.8109% of 50) Natural Rydberg Basis 0.09453 ( 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 49.72315 0.27685 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 31.72735 ( 99.148% of 32) ================== ============================ Total Lewis 49.72315 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22652 ( 0.453% of 50) Rydberg non-Lewis 0.05033 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27685 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98385) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4493 -0.0087 -0.0844 -0.0201 -0.7357 0.0015 -0.0002 0.0151 -0.0024 0.0029 0.0137 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0122 0.0050 0.0176 2. (1.98385) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.6062 -0.0115 -0.6175 -0.0187 0.0393 -0.0007 -0.0162 0.0016 -0.0010 0.0056 -0.0115 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0130 0.0178 -0.0009 3. (1.98385) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0071 0.0005 -0.5363 -0.0084 -0.0800 -0.0201 0.6754 -0.0024 -0.0006 -0.0172 0.0026 0.0049 0.0102 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0143 0.0049 -0.0160 4. (1.98031) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.3772 -0.0069 0.7771 -0.0143 0.0208 -0.0004 0.0197 0.0005 0.0011 -0.0156 -0.0145 ( 40.43%) 0.6358* 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 -0.3759 0.0005 0.0000 -0.7744 0.0011 0.0000 -0.0208 0.0000 0.0628 0.0017 0.0035 -0.0494 -0.0461 5. (1.98384) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0071 0.0005 -0.5369 -0.0144 -0.0783 0.0163 0.6752 -0.0029 0.0030 -0.0156 -0.0073 0.0038 0.0104 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0152 -0.0005 -0.0160 6. (1.98384) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.3770 -0.0169 0.7795 0.0140 0.0212 -0.0011 0.0163 0.0009 0.0009 -0.0054 -0.0115 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0066 -0.0210 -0.0004 7. (1.98384) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4494 -0.0147 -0.0823 0.0163 -0.7359 0.0010 0.0022 0.0134 0.0078 0.0020 0.0135 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0131 -0.0004 0.0177 8. (1.98031) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.6055 0.0111 0.6151 -0.0113 -0.0393 0.0007 0.0251 -0.0016 0.0016 0.0004 0.0144 ( 40.43%) 0.6358* 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 0.6034 -0.0008 0.0000 -0.6131 0.0009 0.0000 0.0392 -0.0001 0.0798 -0.0051 0.0052 0.0013 0.0459 9. (1.98384) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0071 0.0005 0.6074 0.0101 -0.6162 0.0039 0.0403 0.0191 -0.0179 -0.0015 0.0036 -0.0031 -0.0093 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0162 0.0144 -0.0038 10. (1.98384) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0071 0.0005 0.3785 0.0107 0.7788 0.0001 0.0220 0.0192 0.0124 -0.0006 -0.0046 -0.0131 -0.0091 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0108 -0.0189 -0.0034 11. (1.98384) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5352 0.0132 -0.0789 0.0024 0.6765 0.0174 0.0033 -0.0169 -0.0025 0.0106 0.0039 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0110 0.0016 -0.0190 12. (1.98031) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4479 -0.0082 0.0831 -0.0015 0.7342 -0.0135 -0.0025 -0.0222 -0.0041 -0.0065 -0.0169 ( 40.43%) 0.6358* 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 -0.4463 0.0006 0.0000 -0.0829 0.0001 0.0000 -0.7317 0.0011 -0.0080 -0.0704 -0.0131 -0.0207 -0.0538 13. (1.98384) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4480 0.0152 -0.0835 0.0023 -0.7366 -0.0157 0.0031 0.0168 0.0031 0.0085 0.0074 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0086 0.0017 0.0202 14. (1.98384) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.3785 0.0130 0.7789 -0.0001 0.0198 -0.0177 0.0117 0.0008 0.0059 -0.0133 -0.0090 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0111 -0.0189 0.0022 15. (1.98384) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.6076 0.0124 -0.6161 0.0037 0.0386 -0.0178 -0.0172 0.0032 -0.0059 -0.0033 -0.0087 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0166 0.0144 0.0017 16. (1.98031) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.5348 0.0098 -0.0787 0.0015 0.6740 -0.0124 0.0028 -0.0243 -0.0036 0.0094 0.0120 ( 40.43%) 0.6358* 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 0.5330 -0.0008 0.0000 0.0785 -0.0001 0.0000 -0.6718 0.0010 0.0090 -0.0772 -0.0114 0.0300 0.0381 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 -0.0002 0.0000 0.0000 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 -0.0002 0.0000 0.0002 0.0000 0.0000 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 0.0000 0.0000 0.0002 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 0.0000 0.0000 -0.0002 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( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0080 -0.2614 -0.0166 -0.5402 -0.0004 -0.0149 0.1134 0.0029 0.0062 -0.0890 -0.0831 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0006 0.0000 -0.0064 -0.8616 0.0031 0.4178 0.0000 -0.0024 -0.2088 0.0136 -0.0041 -0.1687 -0.1036 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0003 0.0000 -0.0001 -0.0124 -0.0002 -0.0199 0.0071 0.9573 0.0009 0.2214 0.1822 -0.0052 0.0284 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0478 -0.0124 0.3283 -0.0256 0.6763 -0.0007 0.0181 0.3039 0.0082 0.0168 -0.2393 -0.2231 30. (0.00003) RY*( 5) C 1 s( 21.13%)p 0.30( 6.41%)d 3.43( 72.45%) 31. (0.00002) RY*( 6) C 1 s( 7.23%)p 1.01( 7.27%)d11.82( 85.50%) 32. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 5.15%)d18.42( 94.85%) 33. (0.00001) RY*( 8) C 1 s( 0.01%)p99.99( 3.16%)d99.99( 96.82%) 34. (0.00000) RY*( 9) C 1 s( 87.07%)p 0.02( 1.31%)d 0.13( 11.62%) 35. (0.00000) RY*(10) C 1 s( 0.11%)p 6.13( 0.68%)d99.99( 99.21%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.0700 0.2016 -0.0446 37. (0.00007) RY*( 2) H 2 s( 4.58%)p20.86( 95.42%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.1420 0.1653 0.0082 41. (0.00007) RY*( 2) H 3 s( 4.58%)p20.85( 95.42%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.0640 0.2019 0.0516 45. (0.00007) RY*( 2) H 4 s( 4.58%)p20.85( 95.42%) 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( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0129 -0.4194 0.0131 0.4287 -0.0008 -0.0265 -0.1440 0.0094 -0.0094 -0.0018 -0.0825 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0015 0.0001 -0.0051 -0.6832 -0.0050 -0.6710 0.0000 -0.0019 0.0642 0.0057 -0.0014 -0.2608 -0.1043 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0007 0.0000 0.0002 0.0316 -0.0002 -0.0294 -0.0071 -0.9566 -0.0045 -0.2678 0.1006 0.0059 -0.0336 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 -0.0199 0.5270 0.0203 -0.5354 -0.0013 0.0343 -0.3862 0.0246 -0.0250 -0.0062 -0.2220 52. (0.00003) RY*( 5) C 5 s( 28.37%)p 0.21( 5.97%)d 2.31( 65.66%) 53. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 7.73%)d11.94( 92.27%) 54. (0.00001) RY*( 7) C 5 s( 0.03%)p99.99( 7.33%)d99.99( 92.64%) 55. (0.00001) RY*( 8) C 5 s( 0.03%)p30.81( 0.96%)d99.99( 99.01%) 56. (0.00000) RY*( 9) C 5 s( 87.14%)p 0.02( 1.31%)d 0.13( 11.55%) 57. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 0.70%)d99.99( 99.30%) 58. (0.00059) RY*( 1) H 6 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 0.1250 -0.1696 0.0565 59. (0.00006) RY*( 2) H 6 s( 1.72%)p57.14( 98.28%) 60. (0.00006) RY*( 3) H 6 s( 2.86%)p33.97( 97.14%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.1873 -0.1110 0.0120 63. (0.00007) RY*( 2) H 7 s( 4.58%)p20.85( 95.42%) 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( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 0.1309 -0.1698 -0.0397 67. (0.00006) RY*( 2) H 8 s( 1.71%)p57.33( 98.29%) 68. (0.00006) RY*( 3) H 8 s( 2.86%)p33.95( 97.14%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0095 0.3097 0.0018 0.0599 0.0156 0.5108 0.0138 0.1274 0.0233 0.0376 0.0968 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.30%) 0.0000 -0.0001 0.0018 0.0001 0.0005 0.0583 -0.0071 -0.9529 0.0006 0.0739 0.2268 -0.0079 0.1571 -0.0769 -0.0311 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0013 0.0001 0.0061 0.8173 0.0001 0.0113 -0.0037 -0.4987 0.0212 -0.1710 -0.0038 -0.0205 0.2300 73. (0.00016) RY*( 4) C 9 s( 23.40%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0478 0.0147 -0.3898 0.0027 -0.0723 0.0242 -0.6390 0.0386 0.3409 0.0633 0.1004 0.2605 74. (0.00002) RY*( 5) C 9 s( 20.82%)p 0.31( 6.44%)d 3.49( 72.74%) 75. (0.00002) RY*( 6) C 9 s( 7.54%)p 0.96( 7.26%)d11.29( 85.20%) 76. (0.00000) RY*( 7) C 9 s( 85.54%)p 0.02( 1.30%)d 0.15( 13.15%) 77. (0.00001) RY*( 8) C 9 s( 0.27%)p 9.00( 2.45%)d99.99( 97.28%) 78. (0.00000) RY*( 9) C 9 s( 1.27%)p 0.79( 1.00%)d77.25( 97.74%) 79. (0.00001) RY*(10) C 9 s( 0.13%)p44.40( 5.55%)d99.99( 94.32%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.0781 -0.0642 -0.1932 81. (0.00005) RY*( 2) H 10 s( 0.98%)p99.99( 99.02%) 82. (0.00006) RY*( 3) H 10 s( 3.60%)p26.78( 96.40%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.0937 0.0309 -0.1944 85. (0.00005) RY*( 2) H 11 s( 0.97%)p99.99( 99.03%) 86. (0.00006) RY*( 3) H 11 s( 3.60%)p26.75( 96.40%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.1560 -0.0276 -0.1498 89. (0.00007) RY*( 2) H 12 s( 4.58%)p20.85( 95.42%) 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( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7797 0.0565 0.0114 0.3715 0.0017 0.0526 -0.0144 -0.4686 0.0168 -0.1393 -0.0207 0.0539 0.0686 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0001 0.0017 0.0001 -0.0004 -0.0590 0.0071 0.9537 0.0004 0.0629 -0.2441 -0.0030 0.1288 0.0766 0.0308 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0002 0.0000 0.0056 0.7498 0.0001 0.0071 0.0044 0.5955 0.0232 0.1149 0.0079 -0.0390 0.2602 95. (0.00016) RY*( 4) C 13 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 0.0176 -0.4655 0.0026 -0.0686 -0.0222 0.5867 0.0436 -0.3737 -0.0550 0.1450 0.1846 96. (0.00003) RY*( 5) C 13 s( 28.36%)p 0.21( 5.97%)d 2.32( 65.67%) 97. (0.00001) RY*( 6) C 13 s( 0.10%)p64.20( 6.27%)d99.99( 93.63%) 98. (0.00001) RY*( 7) C 13 s( 0.00%)p 1.00( 7.76%)d11.89( 92.24%) 99. (0.00001) RY*( 8) C 13 s( 0.14%)p11.49( 1.65%)d99.99( 98.20%) 100. (0.00000) RY*( 9) C 13 s( 2.91%)p 0.36( 1.05%)d32.95( 96.03%) 101. (0.00000) RY*(10) C 13 s( 84.05%)p 0.02( 1.28%)d 0.17( 14.67%) 102. (0.00059) RY*( 1) H 14 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.1733 -0.0267 0.1297 103. (0.00007) RY*( 2) H 14 s( 4.58%)p20.84( 95.42%) 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( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.1169 0.0321 0.1812 107. (0.00005) RY*( 2) H 15 s( 1.42%)p69.48( 98.58%) 108. (0.00006) RY*( 3) H 15 s( 3.16%)p30.65( 96.84%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9759 -0.1013 -0.0630 0.1825 111. (0.00005) RY*( 2) H 16 s( 1.32%)p74.73( 98.68%) 112. (0.00006) RY*( 3) H 16 s( 3.26%)p29.71( 96.74%) 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( 2.60%)d37.43( 97.40%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0171 -0.0196 0.0000 0.1046 0.1200 0.0000 -0.0028 -0.0033 0.9330 -0.0098 0.0589 -0.3160 0.0008 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.60%)d37.45( 97.40%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0129 0.0148 0.0000 -0.0007 -0.0008 0.0000 -0.1052 -0.1206 -0.0283 0.9688 0.1578 -0.0838 0.0527 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.60%)d37.45( 97.40%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.1038 -0.1190 0.0000 -0.0173 -0.0199 0.0000 -0.0126 -0.0146 0.1553 -0.0058 0.0250 0.4655 0.8559 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 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 -0.2772 -0.1030 -0.0164 -0.8172 0.4945 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 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0613 -0.1603 0.9849 0.0075 -0.0228 119. (0.00204) RY*( 6) P 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 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 -0.0001 0.0000 -0.0002 0.0002 0.0000 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0000 0.0000 0.0002 0.0000 -0.0116 0.9926 0.0019 0.1178 0.0198 -0.0044 0.0188 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0004 0.0000 0.0000 0.0017 0.0375 -0.0152 0.0019 0.0510 0.1020 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0115 0.9926 0.0000 0.0000 -0.0002 -0.1099 0.0018 -0.0064 0.0474 0.0171 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4493 0.0087 0.0844 0.0201 0.7357 -0.0015 0.0002 -0.0151 0.0024 -0.0029 -0.0137 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0122 -0.0050 -0.0176 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.6062 0.0115 0.6175 0.0187 -0.0393 0.0007 0.0162 -0.0016 0.0010 -0.0056 0.0115 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0130 -0.0178 0.0009 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0071 -0.0005 0.5363 0.0084 0.0800 0.0201 -0.6754 0.0024 0.0006 0.0172 -0.0026 -0.0049 -0.0102 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0143 -0.0049 0.0160 127. (0.04345) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.3772 0.0069 -0.7771 0.0143 -0.0208 0.0004 -0.0197 -0.0005 -0.0011 0.0156 0.0145 ( 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 0.3759 -0.0005 0.0000 0.7744 -0.0011 0.0000 0.0208 0.0000 -0.0628 -0.0017 -0.0035 0.0494 0.0461 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0071 -0.0005 0.5369 0.0144 0.0783 -0.0163 -0.6752 0.0029 -0.0030 0.0156 0.0073 -0.0038 -0.0104 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0152 0.0005 0.0160 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.3770 0.0169 -0.7795 -0.0140 -0.0212 0.0011 -0.0163 -0.0009 -0.0009 0.0054 0.0115 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0066 0.0210 0.0004 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4494 0.0147 0.0823 -0.0163 0.7359 -0.0010 -0.0022 -0.0134 -0.0078 -0.0020 -0.0135 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0131 0.0004 -0.0177 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.6055 -0.0111 -0.6151 0.0113 0.0393 -0.0007 -0.0251 0.0016 -0.0016 -0.0004 -0.0144 ( 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 -0.6034 0.0008 0.0000 0.6131 -0.0009 0.0000 -0.0392 0.0001 -0.0798 0.0051 -0.0052 -0.0013 -0.0459 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0071 -0.0005 -0.6074 -0.0101 0.6162 -0.0039 -0.0403 -0.0191 0.0179 0.0015 -0.0036 0.0031 0.0093 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0162 -0.0144 0.0038 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0071 -0.0005 -0.3785 -0.0107 -0.7788 -0.0001 -0.0220 -0.0192 -0.0124 0.0006 0.0046 0.0131 0.0091 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0108 0.0189 0.0034 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5352 -0.0132 0.0789 -0.0024 -0.6765 -0.0174 -0.0033 0.0169 0.0025 -0.0106 -0.0039 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0110 -0.0016 0.0190 135. (0.04345) BD*( 1) C 9 - P 17 ( 40.43%) 0.6358* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4479 0.0082 -0.0831 0.0015 -0.7342 0.0135 0.0025 0.0222 0.0041 0.0065 0.0169 ( 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 0.4463 -0.0006 0.0000 0.0829 -0.0001 0.0000 0.7317 -0.0011 0.0080 0.0704 0.0131 0.0207 0.0538 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4480 -0.0152 0.0835 -0.0023 0.7366 0.0157 -0.0031 -0.0168 -0.0031 -0.0085 -0.0074 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0086 -0.0017 -0.0202 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.3785 -0.0130 -0.7789 0.0001 -0.0198 0.0177 -0.0117 -0.0008 -0.0059 0.0133 0.0090 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0111 0.0189 -0.0022 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.6076 -0.0124 0.6161 -0.0037 -0.0386 0.0178 0.0172 -0.0032 0.0059 0.0033 0.0087 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0166 -0.0144 -0.0017 139. (0.04345) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.5348 -0.0098 0.0787 -0.0015 -0.6740 0.0124 -0.0028 0.0243 0.0036 -0.0094 -0.0120 ( 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 -0.5330 0.0008 0.0000 -0.0785 0.0001 0.0000 0.6718 -0.0010 -0.0090 0.0772 0.0114 -0.0300 -0.0381 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 2 147.9 191.2 147.4 192.9 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 87.4 314.1 87.5 313.1 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 38.9 189.0 39.5 190.4 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 39.0 187.8 39.5 186.4 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 88.6 64.6 88.7 65.6 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 148.0 189.8 147.5 188.1 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 87.0 314.8 86.1 315.2 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 88.2 63.9 87.3 63.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 38.3 188.4 37.2 188.3 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 148.6 190.6 149.7 190.6 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 89.0 63.9 89.9 63.3 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 87.8 314.8 88.6 315.4 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 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 17. CR ( 1) C 1 /122. RY*( 9) P 17 0.98 10.49 0.090 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 18. CR ( 1) C 5 /121. RY*( 8) P 17 0.59 10.49 0.070 18. CR ( 1) C 5 /122. RY*( 9) P 17 0.61 10.49 0.072 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 19. CR ( 1) C 9 /120. RY*( 7) P 17 0.87 10.49 0.085 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 20. CR ( 1) C 13 /120. RY*( 7) P 17 0.74 10.49 0.079 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 1.98385 -0.69149 135(v) 2. BD ( 1) C 1 - H 3 1.98385 -0.69149 131(v) 3. BD ( 1) C 1 - H 4 1.98385 -0.69149 139(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78615 139(g),131(g),135(g),129(v) 137(v),133(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69150 139(v) 6. BD ( 1) C 5 - H 7 1.98384 -0.69149 127(v) 7. BD ( 1) C 5 - H 8 1.98384 -0.69149 135(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78619 135(g),139(g),127(g),132(v) 138(v),125(v) 9. BD ( 1) C 9 - H 10 1.98384 -0.69150 131(v) 10. BD ( 1) C 9 - H 11 1.98384 -0.69149 127(v) 11. BD ( 1) C 9 - H 12 1.98384 -0.69149 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78618 131(g),139(g),127(g),130(v) 124(v),136(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69149 135(v) 14. BD ( 1) C 13 - H 15 1.98384 -0.69149 127(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69148 131(v) 16. BD ( 1) C 13 - P 17 1.98031 -0.78617 127(g),131(g),135(g),134(v) 126(v),128(v) 17. CR ( 1) C 1 1.99942 -10.25523 122(v),36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25523 122(v),121(v),58(v),62(v) 66(v) 19. CR ( 1) C 9 1.99942 -10.25523 120(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25522 120(v),102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49149 22. CR ( 2) P 17 1.99865 -7.46632 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96016 24. CR ( 4) P 17 1.99983 -4.96016 25. CR ( 5) P 17 1.99983 -4.96016 26. RY*( 1) C 1 0.00114 0.96574 27. RY*( 2) C 1 0.00094 0.65355 28. RY*( 3) C 1 0.00094 0.65361 29. RY*( 4) C 1 0.00016 0.83829 30. RY*( 5) C 1 0.00003 2.06677 31. RY*( 6) C 1 0.00002 1.94239 32. RY*( 7) C 1 0.00001 2.20348 33. RY*( 8) C 1 0.00001 1.72980 34. RY*( 9) C 1 0.00000 3.68796 35. RY*( 10) C 1 0.00000 2.06229 36. RY*( 1) H 2 0.00059 0.56866 37. RY*( 2) H 2 0.00007 2.06274 38. RY*( 3) H 2 0.00005 2.14043 39. RY*( 4) H 2 0.00000 2.81567 40. RY*( 1) H 3 0.00059 0.56869 41. RY*( 2) H 3 0.00007 2.06273 42. RY*( 3) H 3 0.00005 2.14042 43. RY*( 4) H 3 0.00000 2.81569 44. RY*( 1) H 4 0.00059 0.56868 45. RY*( 2) H 4 0.00007 2.06272 46. RY*( 3) H 4 0.00005 2.14042 47. RY*( 4) H 4 0.00000 2.81568 48. RY*( 1) C 5 0.00114 0.96575 49. RY*( 2) C 5 0.00094 0.65363 50. RY*( 3) C 5 0.00094 0.65361 51. RY*( 4) C 5 0.00016 0.83828 52. RY*( 5) C 5 0.00003 2.13145 53. RY*( 6) C 5 0.00001 1.87921 54. RY*( 7) C 5 0.00001 2.14361 55. RY*( 8) C 5 0.00001 1.78915 56. RY*( 9) C 5 0.00000 3.68902 57. RY*( 10) C 5 0.00000 2.06014 58. RY*( 1) H 6 0.00059 0.56873 59. RY*( 2) H 6 0.00006 2.11121 60. RY*( 3) H 6 0.00006 2.09188 61. RY*( 4) H 6 0.00000 2.81569 62. RY*( 1) H 7 0.00059 0.56869 63. RY*( 2) H 7 0.00007 2.06272 64. RY*( 3) H 7 0.00005 2.14042 65. RY*( 4) H 7 0.00000 2.81566 66. RY*( 1) H 8 0.00059 0.56866 67. RY*( 2) H 8 0.00006 2.11131 68. RY*( 3) H 8 0.00006 2.09185 69. RY*( 4) H 8 0.00000 2.81569 70. RY*( 1) C 9 0.00114 0.96574 71. RY*( 2) C 9 0.00094 0.65364 72. RY*( 3) C 9 0.00094 0.65365 73. RY*( 4) C 9 0.00016 0.83827 74. RY*( 5) C 9 0.00002 2.06391 75. RY*( 6) C 9 0.00002 1.94522 76. RY*( 7) C 9 0.00000 3.65805 77. RY*( 8) C 9 0.00001 1.74316 78. RY*( 9) C 9 0.00000 2.09398 79. RY*( 10) C 9 0.00001 2.18819 80. RY*( 1) H 10 0.00059 0.56868 81. RY*( 2) H 10 0.00005 2.12384 82. RY*( 3) H 10 0.00006 2.07930 83. RY*( 4) H 10 0.00000 2.81568 84. RY*( 1) H 11 0.00059 0.56867 85. RY*( 2) H 11 0.00005 2.12391 86. RY*( 3) H 11 0.00006 2.07924 87. RY*( 4) H 11 0.00000 2.81567 88. RY*( 1) H 12 0.00059 0.56867 89. RY*( 2) H 12 0.00007 2.06273 90. RY*( 3) H 12 0.00005 2.14042 91. RY*( 4) H 12 0.00000 2.81568 92. RY*( 1) C 13 0.00114 0.96579 93. RY*( 2) C 13 0.00094 0.65358 94. RY*( 3) C 13 0.00094 0.65358 95. RY*( 4) C 13 0.00016 0.83826 96. RY*( 5) C 13 0.00003 2.13143 97. RY*( 6) C 13 0.00001 2.14884 98. RY*( 7) C 13 0.00001 1.88313 99. RY*( 8) C 13 0.00001 1.76672 100. RY*( 9) C 13 0.00000 2.13224 101. RY*( 10) C 13 0.00000 3.63039 102. RY*( 1) H 14 0.00059 0.56872 103. RY*( 2) H 14 0.00007 2.06270 104. RY*( 3) H 14 0.00005 2.14043 105. RY*( 4) H 14 0.00000 2.81570 106. RY*( 1) H 15 0.00059 0.56870 107. RY*( 2) H 15 0.00005 2.11633 108. RY*( 3) H 15 0.00006 2.08678 109. RY*( 4) H 15 0.00000 2.81569 110. RY*( 1) H 16 0.00059 0.56870 111. RY*( 2) H 16 0.00005 2.11801 112. RY*( 3) H 16 0.00006 2.08515 113. RY*( 4) H 16 0.00000 2.81567 114. RY*( 1) P 17 0.00546 0.85510 115. RY*( 2) P 17 0.00546 0.85511 116. RY*( 3) P 17 0.00546 0.85510 117. RY*( 4) P 17 0.00449 0.65135 118. RY*( 5) P 17 0.00449 0.65135 119. RY*( 6) P 17 0.00204 0.50090 120. RY*( 7) P 17 0.00048 0.22991 121. RY*( 8) P 17 0.00048 0.22992 122. RY*( 9) P 17 0.00048 0.22991 123. RY*( 10) P 17 0.00000 3.25264 124. BD*( 1) C 1 - H 2 0.00439 0.27764 125. BD*( 1) C 1 - H 3 0.00439 0.27765 126. BD*( 1) C 1 - H 4 0.00439 0.27763 127. BD*( 1) C 1 - P 17 0.04345 0.03234 128. BD*( 1) C 5 - H 6 0.00439 0.27763 129. BD*( 1) C 5 - H 7 0.00439 0.27763 130. BD*( 1) C 5 - H 8 0.00439 0.27763 131. BD*( 1) C 5 - P 17 0.04345 0.03238 132. BD*( 1) C 9 - H 10 0.00439 0.27763 133. BD*( 1) C 9 - H 11 0.00439 0.27763 134. BD*( 1) C 9 - H 12 0.00439 0.27764 135. BD*( 1) C 9 - P 17 0.04345 0.03236 136. BD*( 1) C 13 - H 14 0.00439 0.27764 137. BD*( 1) C 13 - H 15 0.00439 0.27764 138. BD*( 1) C 13 - H 16 0.00439 0.27763 139. BD*( 1) C 13 - P 17 0.04345 0.03238 ------------------------------- Total Lewis 49.72315 ( 99.4463%) Valence non-Lewis 0.22652 ( 0.4530%) Rydberg non-Lewis 0.05033 ( 0.1007%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -16.4962 -8.7101 -0.0038 -0.0031 -0.0026 17.0348 Low frequencies --- 152.5604 185.4897 189.0154 Diagonal vibrational polarizability: 3.5355995 3.5403096 3.5375962 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 A A A Frequencies -- 152.4956 185.4636 189.0065 Red. masses -- 1.0080 1.0254 1.0255 Frc consts -- 0.0138 0.0208 0.0216 IR Inten -- 0.0001 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 0.00 2 1 0.22 -0.10 -0.12 0.14 -0.09 -0.05 -0.20 0.09 0.12 3 1 -0.02 0.00 0.27 -0.01 0.00 0.21 0.05 0.00 -0.28 4 1 -0.20 0.10 -0.15 -0.13 0.08 -0.07 0.22 -0.12 0.15 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 6 1 0.20 0.21 0.18 -0.27 -0.29 -0.24 0.03 0.03 0.03 7 1 0.02 0.00 -0.34 -0.04 0.00 0.46 -0.02 -0.01 -0.10 8 1 -0.22 -0.20 0.15 0.29 0.27 -0.21 -0.06 -0.08 0.02 9 6 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 0.02 0.01 10 1 0.18 0.16 -0.13 0.10 0.09 -0.07 -0.16 -0.12 0.14 11 1 -0.22 0.10 0.13 -0.09 0.07 0.03 0.18 -0.07 -0.11 12 1 0.04 -0.28 0.00 0.05 -0.10 0.00 -0.06 0.27 0.00 13 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 14 1 -0.04 0.27 0.00 -0.07 0.25 -0.01 -0.06 0.44 0.00 15 1 0.20 -0.10 0.15 0.19 -0.12 0.12 0.33 -0.16 0.25 16 1 -0.15 -0.16 -0.14 -0.17 -0.18 -0.16 -0.24 -0.26 -0.22 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 189.2526 220.2144 220.6839 Red. masses -- 1.0259 2.3329 2.3325 Frc consts -- 0.0216 0.0667 0.0669 IR Inten -- 0.0002 0.0002 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.15 -0.07 -0.03 0.03 -0.02 0.17 2 1 0.33 -0.15 -0.19 0.19 -0.15 -0.04 -0.03 -0.17 0.23 3 1 0.00 0.00 0.37 0.28 0.05 -0.03 0.05 0.01 0.25 4 1 -0.28 0.12 -0.23 0.16 -0.20 -0.04 0.09 0.09 0.23 5 6 -0.01 -0.01 0.02 0.12 0.12 0.05 0.04 0.03 -0.17 6 1 0.03 0.00 0.05 0.13 0.20 0.06 -0.07 0.15 -0.24 7 1 -0.02 0.00 -0.01 0.28 0.04 0.08 0.08 0.01 -0.23 8 1 -0.05 -0.03 0.05 0.09 0.25 0.05 0.15 -0.05 -0.23 9 6 0.01 0.00 0.00 -0.15 0.02 0.09 0.00 -0.17 0.02 10 1 -0.27 -0.26 0.19 -0.14 0.04 0.22 -0.09 -0.27 -0.07 11 1 0.35 -0.16 -0.20 -0.19 0.03 0.18 0.10 -0.23 0.16 12 1 -0.05 0.42 -0.01 -0.29 -0.01 -0.02 -0.02 -0.23 0.00 13 6 -0.01 0.02 -0.01 -0.12 -0.06 -0.11 -0.06 0.16 -0.02 14 1 -0.02 0.02 0.00 -0.27 -0.09 -0.01 -0.10 0.23 0.00 15 1 -0.02 0.02 0.00 -0.10 -0.07 -0.24 -0.15 0.21 0.07 16 1 0.00 0.03 -0.02 -0.14 -0.08 -0.19 0.02 0.23 -0.16 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 267.1351 268.8332 270.0718 Red. masses -- 2.4648 2.4718 2.4737 Frc consts -- 0.1036 0.1053 0.1063 IR Inten -- 1.7436 1.7663 1.7679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.11 -0.07 -0.09 0.09 0.13 -0.04 0.07 2 1 -0.12 0.02 0.18 -0.15 -0.19 0.14 0.12 -0.28 0.11 3 1 -0.12 0.02 0.18 -0.10 -0.12 0.15 0.31 0.14 0.12 4 1 0.03 0.32 0.18 -0.02 0.06 0.15 0.20 -0.11 0.12 5 6 -0.06 -0.09 0.10 0.11 0.03 0.09 -0.08 0.11 0.06 6 1 0.07 -0.32 0.18 0.19 0.06 0.16 -0.01 0.06 0.11 7 1 -0.25 -0.01 0.16 0.29 -0.05 0.17 -0.04 0.09 0.11 8 1 -0.17 -0.10 0.17 0.00 0.26 0.14 -0.15 0.20 0.10 9 6 -0.13 -0.06 0.05 -0.07 0.10 -0.08 0.00 -0.10 -0.11 10 1 -0.17 -0.09 0.17 0.01 0.19 0.07 -0.07 -0.18 -0.28 11 1 -0.11 -0.08 0.27 -0.18 0.15 -0.21 0.10 -0.15 -0.03 12 1 -0.34 -0.12 -0.12 -0.09 0.17 -0.09 0.08 -0.14 -0.05 13 6 0.07 -0.02 -0.12 0.08 0.13 0.03 0.10 -0.08 0.08 14 1 0.04 -0.05 -0.10 0.22 0.23 -0.07 0.30 -0.12 -0.04 15 1 0.11 -0.04 -0.18 -0.05 0.19 0.27 0.21 -0.14 0.09 16 1 0.04 -0.05 -0.10 0.18 0.22 0.00 0.01 -0.16 0.32 17 15 0.09 0.04 -0.09 -0.02 -0.10 -0.08 -0.09 0.07 -0.06 10 11 12 A A A Frequencies -- 614.4248 754.5025 755.0026 Red. masses -- 3.9101 3.5600 3.5803 Frc consts -- 0.8697 1.1940 1.2024 IR Inten -- 0.0000 4.1000 4.2195 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.23 0.01 0.05 0.16 0.04 0.14 0.24 -0.02 2 1 0.11 0.22 0.01 0.17 0.24 -0.04 0.06 0.20 0.04 3 1 0.10 0.22 0.01 0.16 0.26 -0.06 0.07 0.19 0.04 4 1 0.11 0.22 0.00 -0.01 -0.07 -0.04 0.17 0.40 0.03 5 6 0.18 -0.18 0.01 0.03 -0.08 0.04 -0.15 0.10 -0.03 6 1 0.17 -0.17 0.01 -0.10 0.17 -0.04 -0.08 0.17 0.03 7 1 0.17 -0.18 0.01 0.22 -0.17 -0.05 0.04 0.02 0.04 8 1 0.18 -0.17 0.02 0.17 -0.07 -0.05 -0.24 0.31 0.00 9 6 -0.13 -0.02 -0.22 -0.07 -0.02 -0.03 0.10 -0.03 0.14 10 1 -0.13 -0.02 -0.21 -0.02 0.02 -0.18 0.20 0.09 0.33 11 1 -0.13 -0.03 -0.21 -0.06 -0.02 -0.25 -0.05 0.05 -0.03 12 1 -0.13 -0.02 -0.21 0.15 0.04 0.15 0.06 0.09 0.13 13 6 -0.16 -0.02 0.20 0.19 0.02 -0.25 -0.05 -0.05 0.04 14 1 -0.15 -0.02 0.20 0.23 0.05 -0.28 0.05 0.09 -0.04 15 1 -0.15 -0.03 0.19 0.17 0.03 -0.20 -0.21 0.02 0.29 16 1 -0.16 -0.02 0.19 0.22 0.05 -0.26 0.08 0.08 -0.02 17 15 0.00 0.00 0.00 -0.12 -0.05 0.12 -0.02 -0.16 -0.08 13 14 15 A A A Frequencies -- 755.8105 820.5466 821.0911 Red. masses -- 3.5752 1.1710 1.1709 Frc consts -- 1.2033 0.4645 0.4651 IR Inten -- 4.2082 0.0067 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.03 0.05 -0.03 -0.02 0.01 0.00 -0.06 2 1 -0.06 -0.26 0.02 -0.09 0.12 0.05 -0.18 -0.25 0.09 3 1 0.15 0.20 0.06 -0.23 -0.29 0.04 -0.04 -0.04 0.14 4 1 0.08 -0.02 0.05 0.02 0.31 0.00 0.16 0.30 0.10 5 6 0.17 -0.19 -0.02 -0.04 -0.04 0.04 0.00 0.00 -0.02 6 1 0.27 -0.24 0.06 -0.22 0.37 -0.06 0.08 -0.04 0.04 7 1 0.25 -0.23 0.07 0.31 -0.20 -0.09 0.04 -0.02 0.04 8 1 0.07 -0.05 0.04 0.15 0.06 -0.09 -0.09 0.09 0.02 9 6 0.13 0.05 0.24 0.02 0.00 -0.01 -0.06 -0.03 0.04 10 1 0.08 -0.01 0.09 -0.01 -0.01 0.08 0.06 0.07 -0.19 11 1 0.22 0.00 0.29 0.00 0.01 0.08 -0.04 -0.02 -0.33 12 1 0.20 -0.01 0.30 -0.09 -0.01 -0.09 0.29 0.09 0.31 13 6 -0.05 0.02 -0.02 -0.03 0.06 -0.01 0.05 0.03 0.04 14 1 0.19 -0.02 -0.15 0.13 -0.14 -0.08 -0.32 -0.11 0.28 15 1 0.06 -0.04 0.06 0.26 -0.08 -0.18 0.11 0.01 -0.35 16 1 -0.11 -0.03 0.24 -0.23 -0.13 0.33 -0.06 -0.08 -0.16 17 15 -0.13 0.06 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 822.4774 971.2666 971.7969 Red. masses -- 1.1711 1.3009 1.3005 Frc consts -- 0.4668 0.7231 0.7236 IR Inten -- 0.0009 0.0072 0.0019 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.04 0.06 -0.03 0.05 -0.04 0.02 0.07 2 1 0.07 0.34 -0.03 0.07 0.34 -0.01 0.16 0.11 -0.08 3 1 -0.17 -0.22 -0.10 -0.18 -0.26 -0.09 0.13 0.17 -0.11 4 1 -0.12 0.00 -0.09 -0.11 0.03 -0.08 -0.13 -0.35 -0.05 5 6 -0.03 -0.03 -0.06 0.05 0.05 -0.04 -0.03 -0.03 -0.07 6 1 0.19 -0.03 0.12 0.18 -0.29 0.03 0.18 -0.05 0.10 7 1 0.23 -0.15 0.15 -0.25 0.18 0.06 0.16 -0.13 0.13 8 1 -0.25 0.36 0.05 -0.10 -0.07 0.06 -0.24 0.29 0.03 9 6 -0.02 0.07 0.01 -0.05 -0.05 0.04 0.05 -0.06 -0.02 10 1 -0.21 -0.15 -0.36 0.10 0.09 -0.04 0.16 0.08 0.34 11 1 0.25 -0.08 0.25 -0.11 -0.01 -0.33 -0.18 0.06 -0.09 12 1 0.10 -0.16 0.07 0.19 0.11 0.23 -0.15 0.09 -0.16 13 6 0.01 -0.02 0.01 -0.06 0.04 -0.04 0.02 0.07 0.03 14 1 -0.08 0.04 0.06 0.24 -0.04 -0.21 -0.13 -0.14 0.14 15 1 -0.07 0.03 0.02 0.12 -0.05 0.05 0.21 -0.02 -0.31 16 1 0.07 0.03 -0.14 -0.14 -0.03 0.31 -0.16 -0.11 0.07 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1012.3228 1012.9191 1013.2045 Red. masses -- 1.6001 1.5948 1.5965 Frc consts -- 0.9661 0.9641 0.9656 IR Inten -- 77.6473 77.6362 77.8146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.08 -0.02 0.04 0.04 0.08 -0.03 0.04 2 1 0.19 0.17 -0.08 0.13 0.09 -0.06 0.04 0.37 0.01 3 1 0.06 0.06 -0.16 0.12 0.16 -0.08 -0.22 -0.32 -0.09 4 1 -0.17 -0.36 -0.08 -0.06 -0.18 -0.02 -0.12 0.14 -0.10 5 6 -0.05 -0.04 0.08 0.03 0.06 0.04 0.05 0.01 0.04 6 1 -0.27 0.34 -0.07 -0.12 -0.07 -0.09 -0.07 -0.07 -0.06 7 1 0.20 -0.14 -0.15 -0.27 0.20 -0.10 -0.13 0.10 -0.08 8 1 0.24 -0.04 -0.10 0.13 -0.26 0.01 0.16 -0.25 0.00 9 6 -0.06 -0.04 0.06 -0.01 0.09 0.02 0.06 -0.03 0.00 10 1 0.09 0.09 -0.14 -0.19 -0.12 -0.25 0.10 0.03 0.28 11 1 -0.03 -0.03 -0.30 0.24 -0.05 0.26 -0.09 0.05 0.06 12 1 0.26 0.10 0.31 0.06 -0.16 0.05 -0.12 0.05 -0.13 13 6 -0.01 -0.03 0.03 0.01 0.09 0.03 0.08 -0.03 0.05 14 1 -0.07 0.04 0.06 -0.11 -0.20 0.13 -0.30 0.03 0.27 15 1 -0.11 0.02 0.09 0.26 -0.03 -0.34 -0.11 0.07 -0.16 16 1 0.05 0.02 -0.05 -0.23 -0.15 0.13 0.12 0.00 -0.36 17 15 0.05 0.03 -0.08 0.00 -0.09 -0.04 -0.08 0.02 -0.04 22 23 24 A A A Frequencies -- 1359.3139 1360.2080 1361.1219 Red. masses -- 1.2061 1.2065 1.2072 Frc consts -- 1.3130 1.3152 1.3177 IR Inten -- 20.9292 21.1085 21.2150 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.04 -0.09 0.00 -0.02 -0.04 0.00 2 1 -0.03 -0.17 0.05 0.10 0.37 -0.14 0.07 0.19 -0.08 3 1 -0.14 -0.11 0.00 0.31 0.27 0.03 0.16 0.14 -0.01 4 1 -0.02 -0.17 -0.05 0.09 0.37 0.15 0.04 0.20 0.08 5 6 -0.08 0.08 0.00 0.00 -0.01 0.00 -0.02 0.02 0.00 6 1 0.23 -0.39 0.18 0.00 0.04 0.00 0.05 -0.09 0.05 7 1 0.45 -0.18 0.02 -0.04 0.01 0.01 0.10 -0.04 -0.02 8 1 0.26 -0.39 -0.15 -0.01 0.03 0.00 0.07 -0.08 -0.04 9 6 -0.03 0.00 -0.05 -0.05 -0.01 -0.08 0.02 0.00 0.04 10 1 0.05 0.09 0.20 0.11 0.16 0.34 -0.04 -0.06 -0.18 11 1 0.10 -0.07 0.20 0.14 -0.11 0.36 -0.06 0.04 -0.18 12 1 0.19 0.01 0.13 0.32 0.07 0.23 -0.16 -0.03 -0.11 13 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.07 -0.01 0.09 14 1 0.05 -0.01 -0.03 -0.02 0.01 0.00 0.42 0.08 -0.22 15 1 0.05 -0.02 -0.04 0.00 0.00 0.01 0.22 -0.13 -0.40 16 1 0.02 0.03 -0.05 0.01 0.01 0.02 0.17 0.19 -0.40 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1387.7796 1452.9951 1453.0835 Red. masses -- 1.1846 1.0491 1.0491 Frc consts -- 1.3441 1.3049 1.3051 IR Inten -- 0.0361 0.0150 0.0026 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.00 0.00 0.00 0.02 -0.03 0.02 0.00 2 1 -0.07 -0.26 0.09 0.04 -0.13 0.01 0.34 -0.08 -0.21 3 1 -0.22 -0.19 -0.02 0.03 0.01 -0.23 -0.17 -0.13 -0.07 4 1 -0.06 -0.26 -0.10 -0.10 0.14 -0.05 0.27 0.00 0.24 5 6 0.04 -0.04 0.00 0.00 0.00 -0.04 0.03 0.03 0.00 6 1 -0.13 0.22 -0.10 0.07 0.30 0.07 -0.28 -0.12 -0.25 7 1 -0.25 0.10 -0.01 -0.05 0.01 0.45 0.22 -0.08 0.06 8 1 -0.15 0.21 0.09 -0.01 -0.28 0.01 -0.32 -0.17 0.23 9 6 -0.03 -0.01 -0.05 -0.02 0.03 0.01 0.00 -0.02 0.00 10 1 0.07 0.11 0.24 0.03 0.08 0.18 0.04 0.02 -0.13 11 1 0.10 -0.08 0.25 0.23 -0.09 -0.24 -0.06 0.01 0.13 12 1 0.22 0.04 0.16 -0.02 -0.36 -0.04 -0.03 0.21 0.00 13 6 -0.04 -0.01 0.05 0.02 -0.02 0.01 0.00 -0.02 0.00 14 1 0.27 0.05 -0.15 0.03 0.30 -0.04 -0.06 0.29 0.00 15 1 0.14 -0.08 -0.26 -0.18 0.08 -0.23 -0.03 0.00 -0.18 16 1 0.11 0.12 -0.26 -0.06 -0.08 0.15 0.06 0.05 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 A A A Frequencies -- 1453.7040 1460.7316 1461.0915 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3063 1.3115 1.3123 IR Inten -- 0.0057 0.0023 0.0094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.01 0.00 -0.03 -0.03 0.01 -0.01 2 1 -0.08 0.22 0.00 -0.17 0.22 0.06 0.26 0.01 -0.17 3 1 -0.04 -0.01 0.37 0.01 0.03 0.35 -0.16 -0.12 0.07 4 1 0.14 -0.22 0.06 0.04 -0.20 -0.01 0.28 -0.08 0.22 5 6 0.00 0.00 -0.01 0.00 0.00 0.03 -0.02 -0.02 0.01 6 1 -0.01 0.05 -0.01 -0.09 -0.25 -0.08 0.20 0.05 0.19 7 1 0.01 -0.01 0.10 0.06 -0.02 -0.34 -0.16 0.06 -0.10 8 1 -0.04 -0.08 0.03 -0.03 0.20 0.02 0.24 0.17 -0.17 9 6 -0.03 -0.02 0.02 -0.01 0.03 0.00 0.02 0.01 -0.01 10 1 0.28 0.27 -0.17 -0.01 0.03 0.21 -0.23 -0.23 0.11 11 1 0.27 -0.16 0.04 0.17 -0.06 -0.24 -0.25 0.14 0.00 12 1 -0.20 0.14 -0.11 0.01 -0.36 -0.03 0.16 -0.06 0.10 13 6 0.03 0.02 0.02 0.00 -0.03 0.00 0.02 0.00 0.02 14 1 0.21 -0.10 -0.09 -0.10 0.34 0.01 0.14 0.13 -0.08 15 1 -0.29 0.16 -0.02 0.00 -0.01 -0.21 -0.28 0.15 -0.16 16 1 -0.26 -0.28 -0.18 0.09 0.09 0.25 -0.19 -0.21 -0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1479.9497 1480.0367 1480.6371 Red. masses -- 1.0412 1.0411 1.0410 Frc consts -- 1.3436 1.3436 1.3446 IR Inten -- 25.5752 25.6651 25.6965 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.02 -0.01 0.02 2 1 -0.26 0.26 0.12 -0.02 -0.04 0.02 -0.24 -0.09 0.18 3 1 0.06 0.07 0.40 0.00 0.00 -0.03 0.18 0.14 -0.18 4 1 -0.02 -0.24 -0.07 -0.04 0.01 -0.03 -0.33 0.15 -0.24 5 6 0.00 0.00 -0.03 -0.02 -0.02 0.00 0.01 0.01 0.01 6 1 0.00 0.24 0.01 0.25 0.09 0.22 -0.11 -0.19 -0.11 7 1 0.01 -0.01 0.38 -0.19 0.07 -0.05 0.12 -0.04 -0.18 8 1 -0.05 -0.28 0.04 0.28 0.14 -0.20 -0.10 0.07 0.07 9 6 0.02 0.00 -0.01 -0.01 -0.03 0.01 0.01 -0.01 -0.01 10 1 -0.20 -0.22 -0.03 0.21 0.17 -0.28 -0.07 -0.09 -0.08 11 1 -0.32 0.16 0.12 0.08 -0.07 0.21 -0.17 0.07 0.15 12 1 0.13 0.15 0.10 -0.16 0.36 -0.07 0.06 0.19 0.06 13 6 -0.01 -0.01 0.00 0.00 -0.03 -0.01 0.02 -0.01 0.02 14 1 -0.06 0.12 0.02 -0.15 0.35 0.04 0.17 0.22 -0.10 15 1 0.07 -0.04 -0.08 0.06 -0.05 -0.21 -0.34 0.17 -0.22 16 1 0.08 0.09 0.10 0.14 0.14 0.29 -0.21 -0.24 0.04 17 15 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 34 35 36 A A A Frequencies -- 3064.2936 3064.3940 3064.5172 Red. masses -- 1.0330 1.0330 1.0331 Frc consts -- 5.7151 5.7155 5.7162 IR Inten -- 4.8587 4.8623 4.8717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.00 2 1 -0.05 -0.01 -0.07 0.20 0.03 0.32 0.16 0.03 0.26 3 1 0.07 -0.07 0.00 -0.27 0.27 -0.02 -0.22 0.22 -0.01 4 1 -0.06 -0.01 0.07 0.24 0.03 -0.30 0.18 0.02 -0.23 5 6 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 6 1 -0.24 -0.04 0.30 -0.21 -0.03 0.26 0.03 0.00 -0.03 7 1 0.17 0.35 0.01 0.15 0.30 0.01 -0.02 -0.05 0.00 8 1 -0.20 -0.04 -0.33 -0.17 -0.04 -0.29 0.03 0.01 0.04 9 6 0.02 0.00 0.03 -0.01 0.00 -0.02 0.01 0.00 0.01 10 1 -0.29 0.30 -0.01 0.17 -0.17 0.01 -0.10 0.11 -0.01 11 1 -0.18 -0.38 -0.01 0.10 0.21 0.00 -0.07 -0.14 0.00 12 1 0.26 0.04 -0.32 -0.15 -0.02 0.18 0.09 0.01 -0.11 13 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.03 14 1 0.02 0.00 0.03 0.07 0.01 0.11 -0.25 -0.05 -0.39 15 1 -0.01 -0.03 0.00 -0.06 -0.13 0.00 0.20 0.42 0.02 16 1 -0.02 0.02 0.00 -0.09 0.10 -0.01 0.33 -0.33 0.03 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3066.5371 3157.7596 3157.8928 Red. masses -- 1.0333 1.1057 1.1058 Frc consts -- 5.7248 6.4959 6.4970 IR Inten -- 0.0183 0.0051 0.0046 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.05 0.02 0.00 -0.01 0.00 0.04 2 1 -0.15 -0.03 -0.25 0.10 0.02 0.18 -0.14 -0.03 -0.23 3 1 0.21 -0.21 0.01 0.30 -0.31 0.02 0.04 -0.04 0.01 4 1 -0.18 -0.02 0.23 0.13 0.03 -0.18 0.21 0.03 -0.26 5 6 0.02 -0.02 0.00 -0.03 -0.03 0.01 0.00 0.00 -0.04 6 1 -0.16 -0.03 0.21 0.19 0.02 -0.24 -0.20 -0.03 0.25 7 1 0.12 0.23 0.01 0.16 0.34 0.01 0.01 0.01 -0.01 8 1 -0.13 -0.03 -0.22 0.03 0.00 0.06 0.18 0.03 0.28 9 6 -0.01 0.00 -0.02 0.05 0.01 -0.03 0.01 -0.05 0.00 10 1 0.20 -0.20 0.01 -0.17 0.18 -0.02 -0.29 0.29 -0.02 11 1 0.12 0.26 0.00 -0.11 -0.24 -0.01 0.16 0.32 0.01 12 1 -0.18 -0.03 0.22 -0.31 -0.04 0.39 -0.03 -0.01 0.04 13 6 -0.02 0.00 0.02 0.02 0.00 0.02 0.00 0.05 0.00 14 1 -0.16 -0.03 -0.26 -0.13 -0.02 -0.21 -0.03 0.00 -0.04 15 1 0.13 0.28 0.01 -0.03 -0.08 0.00 -0.18 -0.36 -0.01 16 1 0.22 -0.22 0.02 -0.11 0.11 0.00 0.25 -0.25 0.02 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3158.2450 3158.3830 3158.4561 Red. masses -- 1.1038 1.1039 1.1039 Frc consts -- 6.4869 6.4877 6.4882 IR Inten -- 0.0062 0.0038 0.0115 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.00 0.00 0.03 0.01 -0.01 0.05 2 1 -0.10 -0.03 -0.18 -0.11 -0.02 -0.18 -0.24 -0.05 -0.39 3 1 -0.33 0.35 -0.02 -0.03 0.03 0.00 -0.08 0.08 0.00 4 1 -0.16 -0.03 0.22 0.11 0.02 -0.13 0.22 0.03 -0.27 5 6 -0.04 -0.04 0.01 -0.01 -0.02 -0.06 0.01 0.01 0.00 6 1 0.22 0.03 -0.28 -0.22 -0.03 0.26 -0.02 0.00 0.03 7 1 0.21 0.45 0.01 0.08 0.18 -0.01 -0.04 -0.08 0.00 8 1 0.07 0.01 0.12 0.28 0.05 0.46 -0.03 0.00 -0.05 9 6 0.00 0.02 0.00 -0.02 0.04 0.01 0.03 0.02 -0.02 10 1 0.09 -0.08 0.01 0.28 -0.28 0.02 -0.02 0.03 -0.01 11 1 -0.08 -0.15 -0.01 -0.12 -0.23 -0.01 -0.14 -0.30 -0.01 12 1 -0.03 0.00 0.04 0.09 0.02 -0.11 -0.22 -0.03 0.29 13 6 -0.01 0.04 0.00 0.03 -0.02 0.02 -0.04 -0.03 -0.03 14 1 0.02 0.01 0.03 -0.15 -0.03 -0.25 0.25 0.04 0.41 15 1 -0.13 -0.26 -0.01 0.04 0.06 0.01 0.16 0.35 0.00 16 1 0.24 -0.23 0.01 -0.25 0.26 -0.01 0.06 -0.07 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3160.1810 3160.2835 3160.3217 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4994 6.4998 6.4999 IR Inten -- 3.7077 3.7162 3.7165 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 -0.03 0.02 0.02 -0.03 0.01 -0.04 2 1 0.10 0.02 0.14 -0.01 0.00 0.00 0.24 0.05 0.39 3 1 -0.15 0.16 -0.02 0.21 -0.22 0.02 0.20 -0.21 0.01 4 1 -0.25 -0.04 0.32 0.18 0.03 -0.23 -0.11 -0.01 0.12 5 6 0.03 0.03 -0.03 0.02 0.02 0.02 -0.01 -0.02 -0.04 6 1 -0.26 -0.03 0.33 0.02 0.00 -0.02 -0.12 -0.02 0.14 7 1 -0.15 -0.32 -0.01 -0.10 -0.21 0.00 0.09 0.19 0.00 8 1 0.04 0.01 0.05 -0.13 -0.02 -0.21 0.21 0.03 0.35 9 6 0.04 0.02 -0.03 -0.02 0.05 0.01 -0.01 0.01 0.00 10 1 -0.08 0.09 -0.01 0.34 -0.33 0.02 0.09 -0.09 0.01 11 1 -0.15 -0.33 -0.02 -0.16 -0.32 -0.01 -0.02 -0.05 0.00 12 1 -0.29 -0.04 0.38 0.07 0.02 -0.10 0.03 0.01 -0.04 13 6 0.01 0.02 0.01 0.00 0.05 0.00 -0.05 0.00 -0.04 14 1 -0.07 -0.01 -0.12 -0.03 0.00 -0.05 0.26 0.05 0.44 15 1 -0.09 -0.18 0.00 -0.19 -0.39 -0.01 0.07 0.15 0.00 16 1 0.03 -0.02 0.00 0.27 -0.27 0.02 0.24 -0.25 0.01 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 -- 545.32016 545.33314 545.34045 X 0.99990 0.01420 0.00268 Y -0.01421 0.99990 0.00234 Z -0.00265 -0.00238 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15883 0.15883 0.15883 Rotational constants (GHZ): 3.30951 3.30943 3.30938 Zero-point vibrational energy 400811.4 (Joules/Mol) 95.79623 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.41 266.84 271.94 272.29 316.84 (Kelvin) 317.51 384.35 386.79 388.57 884.02 1085.56 1086.28 1087.44 1180.58 1181.37 1183.36 1397.43 1398.20 1456.50 1457.36 1457.77 1955.75 1957.03 1958.35 1996.70 2090.53 2090.66 2091.55 2101.66 2102.18 2129.31 2129.44 2130.30 4408.83 4408.97 4409.15 4412.06 4543.31 4543.50 4544.00 4544.20 4544.31 4546.79 4546.94 4546.99 Zero-point correction= 0.152661 (Hartree/Particle) Thermal correction to Energy= 0.161227 Thermal correction to Enthalpy= 0.162171 Thermal correction to Gibbs Free Energy= 0.121052 Sum of electronic and zero-point Energies= -500.674355 Sum of electronic and thermal Energies= -500.665789 Sum of electronic and thermal Enthalpies= -500.664845 Sum of electronic and thermal Free Energies= -500.705964 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.172 30.337 86.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.586 Vibrational 99.394 24.375 20.518 Vibration 1 0.619 1.900 2.641 Vibration 2 0.632 1.860 2.273 Vibration 3 0.633 1.855 2.238 Vibration 4 0.633 1.855 2.235 Vibration 5 0.647 1.810 1.957 Vibration 6 0.647 1.810 1.953 Vibration 7 0.672 1.733 1.615 Vibration 8 0.673 1.730 1.604 Vibration 9 0.674 1.728 1.596 Vibration 10 0.974 1.001 0.426 Q Log10(Q) Ln(Q) Total Bot 0.208988D-55 -55.679879 -128.207659 Total V=0 0.346069D+15 14.539162 33.477659 Vib (Bot) 0.424407D-68 -68.372217 -157.432849 Vib (Bot) 1 0.132871D+01 0.123429 0.284206 Vib (Bot) 2 0.108090D+01 0.033784 0.077791 Vib (Bot) 3 0.105929D+01 0.025014 0.057598 Vib (Bot) 4 0.105782D+01 0.024411 0.056207 Vib (Bot) 5 0.898152D+00 -0.046650 -0.107416 Vib (Bot) 6 0.896064D+00 -0.047661 -0.109743 Vib (Bot) 7 0.724512D+00 -0.139955 -0.322257 Vib (Bot) 8 0.719317D+00 -0.143080 -0.329453 Vib (Bot) 9 0.715567D+00 -0.145350 -0.334680 Vib (Bot) 10 0.239412D+00 -0.620855 -1.429571 Vib (V=0) 0.702787D+02 1.846824 4.252469 Vib (V=0) 1 0.191967D+01 0.283226 0.652153 Vib (V=0) 2 0.169094D+01 0.228128 0.525284 Vib (V=0) 3 0.167136D+01 0.223071 0.513640 Vib (V=0) 4 0.167003D+01 0.222725 0.512843 Vib (V=0) 5 0.152795D+01 0.184109 0.423926 Vib (V=0) 6 0.152612D+01 0.183590 0.422732 Vib (V=0) 7 0.138029D+01 0.139972 0.322296 Vib (V=0) 8 0.137602D+01 0.138626 0.319198 Vib (V=0) 9 0.137295D+01 0.137654 0.316959 Vib (V=0) 10 0.105436D+01 0.022990 0.052936 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144157D+06 5.158837 11.878661 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000967 0.000019805 0.000046820 2 1 0.000002255 -0.000005763 -0.000016256 3 1 0.000002691 -0.000031879 -0.000001607 4 1 -0.000008537 -0.000027575 -0.000001838 5 6 -0.000055881 0.000029123 0.000024929 6 1 0.000014198 0.000002426 0.000011132 7 1 -0.000031529 0.000041271 0.000020388 8 1 -0.000042061 0.000002288 0.000000438 9 6 0.000057210 0.000011949 0.000037040 10 1 -0.000005895 -0.000015685 -0.000005373 11 1 0.000017665 0.000011089 0.000021350 12 1 -0.000000395 -0.000009036 0.000027664 13 6 -0.000088374 0.000014032 0.000051443 14 1 0.000020396 0.000021486 -0.000025177 15 1 -0.000016408 0.000002404 -0.000000485 16 1 0.000038450 -0.000005076 -0.000044098 17 15 0.000095249 -0.000060857 -0.000146371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146371 RMS 0.000037439 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 --- 0.00089 0.00138 0.00142 0.00143 0.00412 Eigenvalues --- 0.00413 0.00702 0.00712 0.00719 0.03860 Eigenvalues --- 0.03866 0.03874 0.03919 0.05220 0.05231 Eigenvalues --- 0.05234 0.06182 0.06186 0.09878 0.09881 Eigenvalues --- 0.09889 0.10163 0.10165 0.10170 0.11138 Eigenvalues --- 0.11144 0.15977 0.15984 0.15996 0.20338 Eigenvalues --- 0.35754 0.35773 0.35801 0.56676 0.64963 Eigenvalues --- 0.65004 0.65064 0.72753 0.72760 0.72765 Eigenvalues --- 0.83541 0.83557 0.83578 0.86545 0.86554 Angle between quadratic step and forces= 80.24 degrees. Linear search not attempted -- first point. TrRot= 0.000099 0.000004 -0.000115 0.000011 0.000010 0.000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.50949 0.00000 0.00000 -0.00002 0.00014 -1.50934 Y1 -3.08102 0.00002 0.00000 0.00006 0.00003 -3.08099 Z1 -0.09674 0.00005 0.00000 0.00029 0.00019 -0.09655 X2 -2.58187 0.00000 0.00000 0.00486 0.00501 -2.57686 Y2 -3.28486 -0.00001 0.00000 -0.00246 -0.00251 -3.28737 Z2 -1.85079 -0.00002 0.00000 -0.00246 -0.00255 -1.85334 X3 -0.07901 0.00000 0.00000 -0.00103 -0.00084 -0.07985 Y3 -4.56883 -0.00003 0.00000 -0.00061 -0.00061 -4.56944 Z3 -0.00549 0.00000 0.00000 0.00665 0.00654 0.00105 X4 -2.79634 -0.00001 0.00000 -0.00474 -0.00455 -2.80090 Y4 -3.28514 -0.00003 0.00000 0.00289 0.00284 -3.28231 Z4 1.50657 0.00000 0.00000 -0.00310 -0.00319 1.50338 X5 -2.39579 -0.00006 0.00000 -0.00065 -0.00060 -2.39639 Y5 2.45304 0.00003 0.00000 -0.00032 -0.00037 2.45267 Z5 -0.15301 0.00002 0.00000 0.00021 0.00011 -0.15289 X6 -3.68759 0.00001 0.00000 0.00376 0.00382 -3.68377 Y6 2.27618 0.00000 0.00000 0.00171 0.00163 2.27781 Z6 1.44954 0.00001 0.00000 0.00397 0.00389 1.45343 X7 -1.50191 -0.00003 0.00000 -0.00191 -0.00190 -1.50382 Y7 4.31472 0.00004 0.00000 0.00052 0.00049 4.31521 Z7 -0.09492 0.00002 0.00000 -0.00503 -0.00513 -0.10005 X8 -3.47198 -0.00004 0.00000 -0.00549 -0.00546 -3.47744 Y8 2.27745 0.00000 0.00000 -0.00390 -0.00397 2.27348 Z8 -1.90777 0.00000 0.00000 0.00345 0.00337 -1.90440 X9 1.77381 0.00006 0.00000 0.00024 0.00036 1.77417 Y9 0.31376 0.00001 0.00000 -0.00035 -0.00031 0.31345 Z9 2.92156 0.00004 0.00000 0.00008 -0.00005 2.92151 X10 3.22087 -0.00001 0.00000 -0.00197 -0.00181 3.21905 Y10 -1.15695 -0.00002 0.00000 -0.00245 -0.00237 -1.15933 Z10 3.02783 -0.00001 0.00000 0.00121 0.00106 3.02889 X11 2.68856 0.00002 0.00000 0.00267 0.00275 2.69132 Y11 2.16474 0.00001 0.00000 -0.00152 -0.00146 2.16328 Z11 2.99444 0.00002 0.00000 0.00020 0.00006 2.99450 X12 0.50346 0.00000 0.00000 -0.00077 -0.00063 0.50283 Y12 0.12643 -0.00001 0.00000 0.00164 0.00165 0.12808 Z12 4.53999 0.00003 0.00000 -0.00037 -0.00049 4.53950 X13 2.13149 -0.00009 0.00000 0.00046 0.00053 2.13202 Y13 0.31416 0.00001 0.00000 0.00071 0.00076 0.31492 Z13 -2.67180 0.00005 0.00000 -0.00047 -0.00061 -2.67241 X14 1.07763 0.00002 0.00000 0.00078 0.00084 1.07846 Y14 0.12663 0.00002 0.00000 0.00431 0.00434 0.13097 Z14 -4.43883 -0.00003 0.00000 -0.00106 -0.00119 -4.44002 X15 3.04775 -0.00002 0.00000 0.00180 0.00183 3.04958 Y15 2.16531 0.00000 0.00000 -0.00001 0.00006 2.16537 Z15 -2.62757 0.00000 0.00000 0.00213 0.00199 -2.62559 X16 3.58056 0.00004 0.00000 -0.00024 -0.00015 3.58041 Y16 -1.15629 -0.00001 0.00000 -0.00027 -0.00019 -1.15648 Z16 -2.59290 -0.00004 0.00000 -0.00301 -0.00316 -2.59606 X17 -0.00002 0.00010 0.00000 0.00057 0.00067 0.00065 Y17 0.00007 -0.00006 0.00000 -0.00003 -0.00002 0.00005 Z17 -0.00001 -0.00015 0.00000 -0.00073 -0.00085 -0.00086 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.006538 0.001800 NO RMS Displacement 0.002445 0.001200 NO Predicted change in Energy=-4.076335D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-012|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| FEG17|10-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||P(CH3)4 frequency and MOs||1,1|C,-0.798787,-1.630405,-0.05119 1|H,-1.366266,-1.738275,-0.979396|H,-0.04181,-2.417721,-0.002903|H,-1. 479762,-1.738423,0.797242|C,-1.267797,1.298093,-0.080968|H,-1.951391,1 .204501,0.767064|H,-0.794779,2.283251,-0.050227|H,-1.837291,1.205174,- 1.009548|C,0.938662,0.166032,1.546023|H,1.70441,-0.612234,1.602259|H,1 .422727,1.145532,1.584587|H,0.266419,0.066902,2.402461|C,1.127935,0.16 6246,-1.413855|H,0.570256,0.06701,-2.348927|H,1.612799,1.145832,-1.390 452|H,1.894751,-0.611881,-1.372103|P,-0.00001,0.000036,-0.000007||Vers 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00006086,0.00014637|||@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 10 12:15:26 2019.