Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12700. 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 09-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ck2917\Desktop\3rdyearlab\ck_pch34_freq.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ pch34 optimisation ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04882 1.04882 1.04882 H 0.42489 1.68369 1.68369 H 1.68369 0.42489 1.68369 H 1.68369 1.68369 0.42489 C -1.04882 -1.04882 1.04882 H -1.68369 -0.42489 1.68369 H -1.68369 -1.68369 0.42489 H -0.42489 -1.68369 1.68369 C 1.04882 -1.04882 -1.04882 H 0.42489 -1.68369 -1.68369 H 1.68369 -0.42489 -1.68369 H 1.68369 -1.68369 -0.42489 C -1.04882 1.04882 -1.04882 H -1.68369 1.68369 -0.42489 H -0.42489 1.68369 -1.68369 H -1.68369 0.42489 -1.68369 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048820 1.048820 1.048820 2 1 0 0.424886 1.683692 1.683692 3 1 0 1.683692 0.424886 1.683692 4 1 0 1.683692 1.683692 0.424886 5 6 0 -1.048820 -1.048820 1.048820 6 1 0 -1.683692 -0.424886 1.683692 7 1 0 -1.683692 -1.683692 0.424886 8 1 0 -0.424886 -1.683692 1.683692 9 6 0 1.048820 -1.048820 -1.048820 10 1 0 0.424886 -1.683692 -1.683692 11 1 0 1.683692 -0.424886 -1.683692 12 1 0 1.683692 -1.683692 -0.424886 13 6 0 -1.048820 1.048820 -1.048820 14 1 0 -1.683692 1.683692 -0.424886 15 1 0 -0.424886 1.683692 -1.683692 16 1 0 -1.683692 0.424886 -1.683692 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093352 0.000000 3 H 1.093352 1.780221 0.000000 4 H 1.093352 1.780221 1.780221 0.000000 5 C 2.966511 3.168832 3.168832 3.914401 0.000000 6 H 3.168832 2.981980 3.472951 4.167729 1.093352 7 H 3.914401 4.167729 4.167729 4.762200 1.093352 8 H 3.168832 3.472951 2.981980 4.167729 1.093352 9 C 2.966511 3.914401 3.168832 3.168832 2.966511 10 H 3.914401 4.762200 4.167729 4.167729 3.168832 11 H 3.168832 4.167729 3.472951 2.981980 3.914401 12 H 3.168832 4.167729 2.981980 3.472951 3.168832 13 C 2.966511 3.168832 3.914401 3.168832 2.966511 14 H 3.168832 2.981980 4.167729 3.472951 3.168832 15 H 3.168832 3.472951 4.167729 2.981980 3.914401 16 H 3.914401 4.167729 4.762200 4.167729 3.168832 17 P 1.816610 2.418712 2.418712 2.418712 1.816610 6 7 8 9 10 6 H 0.000000 7 H 1.780221 0.000000 8 H 1.780221 1.780221 0.000000 9 C 3.914401 3.168832 3.168832 0.000000 10 H 4.167729 2.981980 3.472951 1.093352 0.000000 11 H 4.762200 4.167729 4.167729 1.093352 1.780221 12 H 4.167729 3.472951 2.981980 1.093352 1.780221 13 C 3.168832 3.168832 3.914401 2.966511 3.168832 14 H 2.981980 3.472951 4.167729 3.914401 4.167729 15 H 4.167729 4.167729 4.762200 3.168832 3.472951 16 H 3.472951 2.981980 4.167729 3.168832 2.981980 17 P 2.418712 2.418712 2.418712 1.816610 2.418712 11 12 13 14 15 11 H 0.000000 12 H 1.780221 0.000000 13 C 3.168832 3.914401 0.000000 14 H 4.167729 4.762200 1.093352 0.000000 15 H 2.981980 4.167729 1.093352 1.780221 0.000000 16 H 3.472951 4.167729 1.093352 1.780221 1.780221 17 P 2.418712 2.418712 1.816610 2.418712 2.418712 16 17 16 H 0.000000 17 P 2.418712 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048820 1.048820 1.048820 2 1 0 0.424886 1.683692 1.683692 3 1 0 1.683692 0.424886 1.683692 4 1 0 1.683692 1.683692 0.424886 5 6 0 -1.048820 -1.048820 1.048820 6 1 0 -1.683692 -0.424886 1.683692 7 1 0 -1.683692 -1.683692 0.424886 8 1 0 -0.424886 -1.683692 1.683692 9 6 0 1.048820 -1.048820 -1.048820 10 1 0 0.424886 -1.683692 -1.683692 11 1 0 1.683692 -0.424886 -1.683692 12 1 0 1.683692 -1.683692 -0.424886 13 6 0 -1.048820 1.048820 -1.048820 14 1 0 -1.683692 1.683692 -0.424886 15 1 0 -0.424886 1.683692 -1.683692 16 1 0 -1.683692 0.424886 -1.683692 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3081082 3.3081082 3.3081082 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6472527104 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827030199 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 0.10538761D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59212783. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.21D+00 5.38D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.63D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.73D-04 4.64D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.92D-06 4.82D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 9.96D-09 2.53D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 4.99D-11 1.79D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.39D-13 8.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.16D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34290 -10.37614 -10.37614 -10.37614 -10.37613 Alpha occ. eigenvalues -- -6.80830 -4.96985 -4.96985 -4.96985 -0.99266 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73303 -0.63369 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60221 -0.60221 -0.57872 Alpha occ. eigenvalues -- -0.57872 -0.57872 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11011 -0.11011 -0.11011 -0.10150 -0.05114 Alpha virt. eigenvalues -- -0.04131 -0.04131 -0.03821 -0.03821 -0.03821 Alpha virt. eigenvalues -- 0.00637 0.00637 0.00637 0.02554 0.02554 Alpha virt. eigenvalues -- 0.02554 0.19717 0.19717 0.19717 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29667 0.43582 0.43582 0.43582 Alpha virt. eigenvalues -- 0.46748 0.46748 0.46748 0.47404 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57686 0.57686 0.57686 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69736 0.69736 0.69736 Alpha virt. eigenvalues -- 0.71107 0.71610 0.71610 0.71610 0.74102 Alpha virt. eigenvalues -- 0.74102 0.81600 0.81600 0.81600 1.09557 Alpha virt. eigenvalues -- 1.09557 1.09557 1.22823 1.22823 1.22823 Alpha virt. eigenvalues -- 1.23850 1.30713 1.30713 1.50562 1.50562 Alpha virt. eigenvalues -- 1.50562 1.75090 1.85237 1.85237 1.85237 Alpha virt. eigenvalues -- 1.85335 1.87438 1.87438 1.88014 1.88014 Alpha virt. eigenvalues -- 1.88014 1.93272 1.93272 1.93272 1.96514 Alpha virt. eigenvalues -- 1.96514 1.96514 2.14665 2.14665 2.14665 Alpha virt. eigenvalues -- 2.19078 2.19078 2.19078 2.19379 2.19379 Alpha virt. eigenvalues -- 2.41981 2.47526 2.47526 2.47526 2.61123 Alpha virt. eigenvalues -- 2.61123 2.65354 2.65354 2.65354 2.67375 Alpha virt. eigenvalues -- 2.67375 2.67375 2.95803 3.00631 3.00631 Alpha virt. eigenvalues -- 3.00631 3.22453 3.22453 3.22453 3.24324 Alpha virt. eigenvalues -- 3.24324 3.25158 3.25158 3.25158 3.34963 Alpha virt. eigenvalues -- 4.26245 4.27334 4.27334 4.27334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135782 0.377497 0.377497 0.377497 -0.032241 -0.001792 2 H 0.377497 0.484072 -0.016372 -0.016372 -0.001792 0.000784 3 H 0.377497 -0.016372 0.484072 -0.016372 -0.001792 -0.000137 4 H 0.377497 -0.016372 -0.016372 0.484072 0.001666 0.000006 5 C -0.032241 -0.001792 -0.001792 0.001666 5.135782 0.377497 6 H -0.001792 0.000784 -0.000137 0.000006 0.377497 0.484072 7 H 0.001666 0.000006 0.000006 -0.000029 0.377497 -0.016372 8 H -0.001792 -0.000137 0.000784 0.000006 0.377497 -0.016372 9 C -0.032241 0.001666 -0.001792 -0.001792 -0.032241 0.001666 10 H 0.001666 -0.000029 0.000006 0.000006 -0.001792 0.000006 11 H -0.001792 0.000006 -0.000137 0.000784 0.001666 -0.000029 12 H -0.001792 0.000006 0.000784 -0.000137 -0.001792 0.000006 13 C -0.032241 -0.001792 0.001666 -0.001792 -0.032241 -0.001792 14 H -0.001792 0.000784 0.000006 -0.000137 -0.001792 0.000784 15 H -0.001792 -0.000137 0.000006 0.000784 0.001666 0.000006 16 H 0.001666 0.000006 -0.000029 0.000006 -0.001792 -0.000137 17 P 0.345260 -0.021421 -0.021421 -0.021421 0.345260 -0.021421 7 8 9 10 11 12 1 C 0.001666 -0.001792 -0.032241 0.001666 -0.001792 -0.001792 2 H 0.000006 -0.000137 0.001666 -0.000029 0.000006 0.000006 3 H 0.000006 0.000784 -0.001792 0.000006 -0.000137 0.000784 4 H -0.000029 0.000006 -0.001792 0.000006 0.000784 -0.000137 5 C 0.377497 0.377497 -0.032241 -0.001792 0.001666 -0.001792 6 H -0.016372 -0.016372 0.001666 0.000006 -0.000029 0.000006 7 H 0.484072 -0.016372 -0.001792 0.000784 0.000006 -0.000137 8 H -0.016372 0.484072 -0.001792 -0.000137 0.000006 0.000784 9 C -0.001792 -0.001792 5.135782 0.377497 0.377497 0.377497 10 H 0.000784 -0.000137 0.377497 0.484072 -0.016372 -0.016372 11 H 0.000006 0.000006 0.377497 -0.016372 0.484072 -0.016372 12 H -0.000137 0.000784 0.377497 -0.016372 -0.016372 0.484072 13 C -0.001792 0.001666 -0.032241 -0.001792 -0.001792 0.001666 14 H -0.000137 0.000006 0.001666 0.000006 0.000006 -0.000029 15 H 0.000006 -0.000029 -0.001792 -0.000137 0.000784 0.000006 16 H 0.000784 0.000006 -0.001792 0.000784 -0.000137 0.000006 17 P -0.021421 -0.021421 0.345260 -0.021421 -0.021421 -0.021421 13 14 15 16 17 1 C -0.032241 -0.001792 -0.001792 0.001666 0.345260 2 H -0.001792 0.000784 -0.000137 0.000006 -0.021421 3 H 0.001666 0.000006 0.000006 -0.000029 -0.021421 4 H -0.001792 -0.000137 0.000784 0.000006 -0.021421 5 C -0.032241 -0.001792 0.001666 -0.001792 0.345260 6 H -0.001792 0.000784 0.000006 -0.000137 -0.021421 7 H -0.001792 -0.000137 0.000006 0.000784 -0.021421 8 H 0.001666 0.000006 -0.000029 0.000006 -0.021421 9 C -0.032241 0.001666 -0.001792 -0.001792 0.345260 10 H -0.001792 0.000006 -0.000137 0.000784 -0.021421 11 H -0.001792 0.000006 0.000784 -0.000137 -0.021421 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021421 13 C 5.135782 0.377497 0.377497 0.377497 0.345260 14 H 0.377497 0.484072 -0.016372 -0.016372 -0.021421 15 H 0.377497 -0.016372 0.484072 -0.016372 -0.021421 16 H 0.377497 -0.016372 -0.016372 0.484072 -0.021421 17 P 0.345260 -0.021421 -0.021421 -0.021421 13.150523 Mulliken charges: 1 1 C -0.511053 2 H 0.193227 3 H 0.193227 4 H 0.193227 5 C -0.511053 6 H 0.193227 7 H 0.193227 8 H 0.193227 9 C -0.511053 10 H 0.193227 11 H 0.193227 12 H 0.193227 13 C -0.511053 14 H 0.193227 15 H 0.193227 16 H 0.193227 17 P 0.725485 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068629 5 C 0.068629 9 C 0.068629 13 C 0.068629 17 P 0.725485 APT charges: 1 1 C -0.269578 2 H 0.068792 3 H 0.068792 4 H 0.068792 5 C -0.269578 6 H 0.068792 7 H 0.068792 8 H 0.068792 9 C -0.269578 10 H 0.068792 11 H 0.068792 12 H 0.068792 13 C -0.269578 14 H 0.068792 15 H 0.068792 16 H 0.068792 17 P 1.252804 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063201 5 C -0.063201 9 C -0.063201 13 C -0.063201 17 P 1.252804 Electronic spatial extent (au): = 603.2559 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2611 YY= -31.2611 ZZ= -31.2611 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.9948 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9015 YYYY= -246.9015 ZZZZ= -246.9015 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4036 XXZZ= -74.4036 YYZZ= -74.4036 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626472527104D+02 E-N=-1.693510157242D+03 KE= 4.978517797982D+02 Symmetry A KE= 2.853336120578D+02 Symmetry B1 KE= 7.083938924681D+01 Symmetry B2 KE= 7.083938924681D+01 Symmetry B3 KE= 7.083938924681D+01 Exact polarizability: 60.536 0.000 60.536 0.000 0.000 60.536 Approx polarizability: 83.310 0.000 83.310 0.000 0.000 83.310 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0017 -0.0002 0.0015 26.3535 26.3535 26.3535 Low frequencies --- 161.2375 195.6884 195.6884 Diagonal vibrational polarizability: 3.5287570 3.5287570 3.5287570 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 161.2375 195.6884 195.6884 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0154 0.0231 0.0231 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.01 -0.01 2 1 0.00 -0.20 0.20 -0.04 0.00 0.01 0.00 0.30 -0.30 3 1 0.20 0.00 -0.20 -0.02 0.02 0.01 -0.28 0.02 0.28 4 1 -0.20 0.20 0.00 -0.02 0.02 0.02 0.28 -0.28 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 6 1 -0.20 0.00 -0.20 0.28 -0.02 0.28 0.03 -0.02 0.02 7 1 0.20 -0.20 0.00 -0.28 0.28 -0.02 0.01 -0.01 0.02 8 1 0.00 0.20 0.20 0.00 -0.30 -0.30 0.04 -0.01 0.00 9 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.01 -0.01 10 1 0.00 0.20 -0.20 0.04 0.00 0.01 0.00 0.30 -0.30 11 1 0.20 0.00 0.20 0.02 0.02 0.01 0.28 0.02 0.28 12 1 -0.20 -0.20 0.00 0.02 0.02 0.02 -0.28 -0.28 -0.02 13 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 14 1 0.20 0.20 0.00 0.28 0.28 -0.02 -0.02 -0.02 0.02 15 1 0.00 -0.20 -0.20 0.00 -0.30 -0.30 -0.04 0.00 0.00 16 1 -0.20 0.00 0.20 -0.28 -0.02 0.28 -0.02 -0.02 0.02 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 195.6884 223.1822 223.1822 Red. masses -- 1.0255 2.3420 2.3420 Frc consts -- 0.0231 0.0687 0.0687 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.14 -0.07 -0.07 0.00 -0.12 0.12 2 1 0.00 0.19 -0.19 0.29 0.00 0.00 0.00 -0.17 0.17 3 1 -0.21 -0.03 0.22 0.15 -0.15 -0.15 -0.09 -0.25 0.09 4 1 0.21 -0.22 0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 5 6 0.00 -0.01 -0.01 -0.14 0.07 -0.07 0.00 0.12 0.12 6 1 -0.21 -0.03 -0.21 -0.15 0.15 -0.15 0.09 0.25 0.09 7 1 0.21 -0.21 -0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 8 1 0.00 0.19 0.19 -0.29 0.00 0.00 0.00 0.17 0.17 9 6 0.00 0.01 -0.01 0.14 0.07 0.07 0.00 0.12 -0.12 10 1 0.00 -0.18 0.18 0.29 0.00 0.00 0.00 0.17 -0.17 11 1 -0.21 0.03 -0.21 0.15 0.15 0.15 -0.09 0.25 -0.09 12 1 0.21 0.21 -0.03 0.15 0.15 0.15 0.09 0.09 -0.25 13 6 0.00 0.01 0.01 -0.14 -0.07 0.07 0.00 -0.12 -0.12 14 1 0.21 0.21 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.25 15 1 0.00 -0.18 -0.18 -0.29 0.00 0.00 0.00 -0.17 -0.17 16 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 0.09 -0.25 -0.09 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 271.1782 271.1782 271.1782 Red. masses -- 2.4781 2.4781 2.4781 Frc consts -- 0.1074 0.1074 0.1074 IR Inten -- 1.7698 1.7698 1.7698 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.10 0.14 0.03 0.03 0.00 -0.11 0.11 2 1 0.24 0.00 0.00 0.28 0.10 0.10 0.00 -0.18 0.18 3 1 0.06 -0.19 -0.20 0.14 -0.05 -0.05 -0.14 -0.31 0.04 4 1 0.06 -0.20 -0.19 0.14 -0.05 -0.04 0.14 -0.04 0.31 5 6 0.05 -0.10 0.10 0.00 -0.11 -0.10 0.14 0.03 -0.03 6 1 0.06 -0.19 0.20 -0.14 -0.32 -0.04 0.14 -0.04 0.04 7 1 0.06 -0.20 0.20 0.14 -0.05 -0.31 0.14 -0.04 0.04 8 1 0.25 0.00 0.01 0.01 -0.18 -0.18 0.27 0.10 -0.10 9 6 0.06 0.10 0.10 -0.14 0.03 0.04 0.00 -0.11 0.11 10 1 0.26 0.00 0.00 -0.27 0.10 0.10 0.00 -0.18 0.18 11 1 0.06 0.19 0.20 -0.14 -0.04 -0.04 0.14 -0.31 0.04 12 1 0.06 0.20 0.19 -0.14 -0.04 -0.04 -0.14 -0.04 0.31 13 6 0.05 0.10 -0.10 0.00 -0.10 -0.11 -0.14 0.03 -0.03 14 1 0.06 0.20 -0.19 -0.14 -0.04 -0.32 -0.14 -0.04 0.04 15 1 0.25 0.01 0.00 0.00 -0.18 -0.18 -0.27 0.10 -0.10 16 1 0.06 0.20 -0.20 0.14 -0.31 -0.05 -0.14 -0.04 0.04 17 15 -0.13 0.00 0.00 0.00 0.09 0.09 0.00 0.09 -0.09 10 11 12 A1 T2 T2 Frequencies -- 614.1546 756.0239 756.0239 Red. masses -- 3.9108 3.5922 3.5922 Frc consts -- 0.8691 1.2097 1.2097 IR Inten -- 0.0000 4.2852 4.2852 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 -0.02 -0.08 -0.08 0.19 0.17 0.17 2 1 0.14 0.14 0.14 -0.26 -0.20 -0.20 0.11 0.13 0.13 3 1 0.14 0.14 0.14 -0.05 0.04 0.06 0.19 0.22 0.22 4 1 0.14 0.14 0.14 -0.05 0.06 0.04 0.18 0.22 0.21 5 6 -0.15 -0.15 0.15 -0.07 -0.13 0.11 0.02 0.00 -0.07 6 1 -0.14 -0.14 0.14 -0.05 0.03 -0.02 0.18 0.19 -0.09 7 1 -0.14 -0.14 0.14 -0.14 -0.03 0.07 -0.12 -0.08 0.17 8 1 -0.14 -0.14 0.14 -0.27 -0.20 0.24 0.08 0.13 0.00 9 6 0.15 -0.15 -0.15 -0.12 0.16 0.16 -0.15 0.10 0.10 10 1 0.14 -0.14 -0.14 -0.28 0.24 0.24 0.05 0.01 0.01 11 1 0.14 -0.14 -0.14 -0.14 0.08 0.07 -0.13 0.20 0.22 12 1 0.14 -0.14 -0.14 -0.14 0.07 0.08 -0.13 0.22 0.20 13 6 -0.15 0.15 -0.15 -0.07 0.11 -0.13 0.02 -0.07 0.00 14 1 -0.14 0.14 -0.14 -0.05 -0.02 0.03 0.18 -0.09 0.18 15 1 -0.14 0.14 -0.14 -0.27 0.24 -0.20 0.08 0.00 0.13 16 1 -0.14 0.14 -0.14 -0.14 0.07 -0.03 -0.13 0.17 -0.09 17 15 0.00 0.00 0.00 0.17 -0.04 -0.04 -0.05 -0.12 -0.12 13 14 15 T2 T1 T1 Frequencies -- 756.0239 823.9053 823.9053 Red. masses -- 3.5922 1.1711 1.1711 Frc consts -- 1.2097 0.4684 0.4684 IR Inten -- 4.2852 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.03 -0.06 0.04 0.02 -0.02 -0.02 0.04 2 1 0.00 -0.06 0.07 0.32 0.18 0.23 0.11 0.14 0.01 3 1 -0.16 -0.18 -0.09 -0.05 -0.22 -0.23 0.14 0.10 -0.01 4 1 0.16 0.10 0.19 0.05 -0.18 -0.10 -0.14 -0.14 -0.22 5 6 -0.18 -0.14 0.14 0.02 -0.04 -0.02 -0.06 0.02 -0.04 6 1 -0.16 -0.21 0.23 0.14 0.22 -0.14 0.05 -0.10 0.18 7 1 -0.17 -0.23 0.22 -0.14 0.01 0.10 -0.05 -0.23 0.22 8 1 -0.03 -0.07 0.07 -0.11 -0.01 0.14 0.32 0.23 -0.18 9 6 0.00 0.04 -0.03 0.06 0.04 0.02 0.02 -0.02 0.04 10 1 0.00 -0.07 0.07 -0.32 0.19 0.23 -0.11 0.14 0.01 11 1 0.16 -0.18 -0.09 0.05 -0.22 -0.23 -0.14 0.10 -0.01 12 1 -0.16 0.10 0.19 -0.05 -0.19 -0.11 0.14 -0.14 -0.22 13 6 0.18 -0.14 0.14 -0.02 -0.04 -0.02 0.06 0.02 -0.04 14 1 0.17 -0.23 0.22 0.14 0.01 0.11 0.05 -0.23 0.22 15 1 0.03 -0.07 0.07 0.11 -0.01 0.14 -0.32 0.23 -0.19 16 1 0.16 -0.21 0.23 -0.14 0.22 -0.14 -0.05 -0.10 0.18 17 15 0.00 0.12 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.9053 973.4282 973.4282 Red. masses -- 1.1711 1.2986 1.2986 Frc consts -- 0.4684 0.7250 0.7250 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.06 -0.06 -0.07 0.03 0.03 2 1 0.00 0.11 -0.10 0.00 -0.10 0.10 0.26 0.19 0.19 3 1 0.21 0.24 0.11 -0.22 -0.23 -0.12 -0.01 -0.13 -0.18 4 1 -0.21 -0.11 -0.24 0.22 0.12 0.23 -0.01 -0.18 -0.13 5 6 0.00 -0.04 -0.04 0.00 -0.06 -0.06 0.07 -0.03 0.03 6 1 0.21 0.24 -0.11 0.22 0.23 -0.12 0.01 0.13 -0.18 7 1 -0.21 -0.11 0.24 -0.22 -0.12 0.23 0.01 0.18 -0.13 8 1 0.00 0.10 0.11 0.00 0.10 0.10 -0.26 -0.19 0.19 9 6 0.00 0.04 -0.04 0.00 -0.06 0.06 -0.07 -0.03 -0.03 10 1 0.00 -0.11 0.11 0.00 0.10 -0.10 0.26 -0.19 -0.19 11 1 0.21 -0.24 -0.11 -0.22 0.23 0.12 -0.01 0.13 0.18 12 1 -0.21 0.11 0.24 0.22 -0.12 -0.23 -0.01 0.18 0.13 13 6 0.00 0.04 0.04 0.00 0.06 0.06 0.07 0.03 -0.03 14 1 -0.21 0.11 -0.24 -0.22 0.12 -0.23 0.01 -0.18 0.13 15 1 0.00 -0.11 -0.10 0.00 -0.10 -0.10 -0.26 0.19 -0.19 16 1 0.21 -0.24 0.11 0.22 -0.23 0.12 0.01 -0.13 0.18 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.2760 1013.2760 1013.2760 Red. masses -- 1.5924 1.5924 1.5924 Frc consts -- 0.9633 0.9633 0.9633 IR Inten -- 77.7550 77.7550 77.7550 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.07 0.08 -0.01 -0.04 -0.03 0.04 0.04 2 1 -0.04 0.11 -0.17 -0.24 -0.20 -0.15 0.19 0.14 0.14 3 1 0.26 0.29 0.16 -0.04 0.10 0.19 0.03 -0.05 -0.10 4 1 -0.26 -0.09 -0.24 0.05 0.23 0.19 0.03 -0.10 -0.05 5 6 0.05 -0.04 0.04 0.07 -0.02 0.01 0.00 0.07 0.07 6 1 -0.02 0.09 -0.15 0.03 0.15 -0.19 -0.27 -0.26 0.11 7 1 -0.03 0.15 -0.08 0.00 0.18 -0.12 0.27 0.14 -0.28 8 1 -0.25 -0.18 0.18 -0.19 -0.13 0.15 -0.01 -0.15 -0.13 9 6 0.01 -0.07 0.07 0.08 0.03 0.01 0.04 0.04 0.04 10 1 -0.04 0.17 -0.11 -0.21 0.13 0.18 -0.22 0.16 0.16 11 1 -0.26 0.24 0.09 0.06 -0.19 -0.22 -0.03 -0.07 -0.12 12 1 0.26 -0.16 -0.29 -0.04 -0.18 -0.10 -0.03 -0.12 -0.07 13 6 -0.02 -0.04 0.03 0.08 0.02 -0.03 0.00 0.07 0.07 14 1 0.03 0.07 -0.03 0.02 -0.23 0.17 -0.27 0.11 -0.26 15 1 0.17 -0.12 0.12 -0.26 0.20 -0.18 -0.01 -0.13 -0.15 16 1 0.03 0.04 -0.08 -0.01 -0.14 0.22 0.27 -0.28 0.14 17 15 -0.02 0.07 -0.06 -0.09 -0.01 0.02 -0.01 -0.07 -0.07 22 23 24 T2 T2 T2 Frequencies -- 1362.0330 1362.0330 1362.0330 Red. masses -- 1.2053 1.2053 1.2053 Frc consts -- 1.3174 1.3174 1.3174 IR Inten -- 20.9665 20.9665 20.9665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.06 -0.01 0.00 -0.01 -0.03 -0.02 -0.02 2 1 0.39 0.17 0.17 0.04 0.00 0.03 0.15 0.07 0.07 3 1 0.17 0.39 0.17 0.01 0.04 0.02 0.08 0.15 0.05 4 1 0.16 0.18 0.39 0.03 0.01 0.03 0.08 0.05 0.15 5 6 -0.02 -0.02 0.01 0.05 0.05 -0.06 -0.04 -0.03 0.04 6 1 0.05 0.09 -0.03 -0.14 -0.34 0.16 0.11 0.23 -0.09 7 1 0.03 0.05 -0.10 -0.14 -0.16 0.34 0.11 0.09 -0.23 8 1 0.10 0.06 -0.02 -0.34 -0.14 0.15 0.23 0.10 -0.11 9 6 0.04 -0.04 -0.04 0.00 0.00 -0.01 -0.05 0.05 0.05 10 1 -0.27 0.12 0.11 -0.03 0.00 0.03 0.32 -0.14 -0.14 11 1 -0.11 0.27 0.13 0.00 0.03 0.02 0.15 -0.32 -0.13 12 1 -0.11 0.13 0.27 -0.02 0.01 0.03 0.15 -0.13 -0.32 13 6 -0.01 0.00 -0.01 -0.05 0.06 -0.06 -0.04 0.04 -0.04 14 1 0.03 0.00 0.02 0.14 -0.16 0.35 0.11 -0.09 0.24 15 1 0.03 0.00 0.03 0.35 -0.15 0.15 0.24 -0.11 0.10 16 1 0.01 -0.03 0.01 0.14 -0.35 0.16 0.12 -0.24 0.09 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1389.1967 1454.3144 1454.3144 Red. masses -- 1.1844 1.0489 1.0489 Frc consts -- 1.3467 1.3071 1.3071 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.04 -0.01 0.02 -0.01 -0.03 0.01 0.02 2 1 -0.24 -0.11 -0.11 -0.06 -0.20 0.15 -0.19 -0.02 -0.13 3 1 -0.11 -0.24 -0.11 0.04 0.13 0.05 0.31 0.07 -0.26 4 1 -0.11 -0.11 -0.24 0.14 -0.19 -0.07 0.28 -0.18 0.13 5 6 -0.04 -0.04 0.04 0.03 -0.02 0.01 -0.01 -0.01 -0.02 6 1 0.11 0.24 -0.11 -0.28 -0.12 -0.19 0.14 -0.07 0.19 7 1 0.11 0.11 -0.24 -0.31 0.26 0.07 0.04 0.05 -0.13 8 1 0.24 0.11 -0.11 0.19 0.13 -0.02 -0.06 0.15 0.20 9 6 0.04 -0.04 -0.04 0.01 0.02 -0.01 0.03 0.01 0.02 10 1 -0.24 0.11 0.11 0.06 -0.19 0.15 0.19 -0.02 -0.13 11 1 -0.11 0.24 0.11 -0.04 0.12 0.05 -0.31 0.07 -0.26 12 1 -0.11 0.11 0.24 -0.14 -0.19 -0.06 -0.28 -0.18 0.13 13 6 -0.04 0.04 -0.04 -0.03 -0.02 0.01 0.01 -0.01 -0.02 14 1 0.11 -0.11 0.24 0.31 0.26 0.06 -0.04 0.05 -0.13 15 1 0.24 -0.11 0.11 -0.19 0.13 -0.02 0.06 0.15 0.20 16 1 0.11 -0.24 0.11 0.28 -0.13 -0.18 -0.14 -0.07 0.19 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1454.3144 1461.7762 1461.7762 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3071 1.3133 1.3133 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 0.02 -0.02 0.02 -0.01 -0.01 2 1 0.00 0.25 -0.26 0.00 -0.26 0.25 0.17 0.07 0.07 3 1 0.07 -0.14 -0.18 -0.07 0.14 0.18 -0.25 -0.08 0.19 4 1 -0.07 0.18 0.14 0.07 -0.18 -0.14 -0.25 0.19 -0.08 5 6 0.00 -0.02 -0.02 0.00 -0.02 -0.02 -0.02 0.01 -0.01 6 1 0.07 -0.14 0.18 0.07 -0.14 0.18 0.25 0.08 0.19 7 1 -0.08 0.18 -0.14 -0.07 0.18 -0.14 0.25 -0.19 -0.08 8 1 0.00 0.26 0.26 0.00 0.26 0.25 -0.17 -0.07 0.07 9 6 0.00 0.02 -0.02 0.00 -0.02 0.02 0.02 0.01 0.01 10 1 0.00 -0.26 0.26 0.00 0.26 -0.25 0.17 -0.07 -0.07 11 1 0.07 0.14 0.18 -0.07 -0.14 -0.18 -0.25 0.08 -0.19 12 1 -0.08 -0.18 -0.14 0.07 0.18 0.14 -0.25 -0.19 0.08 13 6 0.00 0.02 0.02 0.00 0.02 0.02 -0.02 -0.01 0.01 14 1 -0.07 -0.18 0.14 -0.07 -0.18 0.14 0.25 0.19 0.08 15 1 0.00 -0.26 -0.26 0.00 -0.26 -0.25 -0.17 0.07 -0.07 16 1 0.08 0.14 -0.18 0.07 0.14 -0.18 0.25 -0.08 -0.19 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.2408 1481.2408 1481.2408 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3457 1.3457 1.3457 IR Inten -- 25.5315 25.5315 25.5315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.02 0.00 0.01 -0.02 0.01 0.01 2 1 0.00 -0.31 0.31 -0.11 -0.04 -0.05 -0.18 -0.07 -0.07 3 1 -0.08 0.18 0.23 0.19 0.07 -0.13 0.24 0.07 -0.18 4 1 0.08 -0.23 -0.18 0.19 -0.13 0.08 0.24 -0.18 0.07 5 6 -0.02 0.01 0.00 0.00 0.02 0.02 -0.02 0.01 -0.01 6 1 0.18 0.08 0.12 -0.07 0.18 -0.22 0.25 0.07 0.19 7 1 0.19 -0.13 -0.07 0.09 -0.23 0.18 0.25 -0.18 -0.08 8 1 -0.11 -0.05 0.04 0.00 -0.31 -0.31 -0.18 -0.06 0.09 9 6 0.00 0.02 -0.02 0.02 0.00 0.00 -0.02 -0.01 -0.01 10 1 0.00 -0.31 0.31 0.10 -0.04 -0.05 -0.19 0.08 0.08 11 1 0.08 0.18 0.23 -0.18 0.07 -0.12 0.26 -0.08 0.19 12 1 -0.08 -0.23 -0.18 -0.17 -0.11 0.08 0.26 0.19 -0.08 13 6 0.02 0.01 0.00 0.00 0.02 0.02 -0.02 -0.01 0.01 14 1 -0.19 -0.13 -0.07 -0.07 -0.22 0.19 0.25 0.19 0.07 15 1 0.11 -0.05 0.04 -0.01 -0.30 -0.31 -0.18 0.09 -0.06 16 1 -0.18 0.08 0.12 0.09 0.18 -0.24 0.25 -0.08 -0.18 17 15 0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 34 35 36 T2 T2 T2 Frequencies -- 3063.1742 3063.1742 3063.1742 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7113 5.7113 5.7113 IR Inten -- 4.8830 4.8830 4.8830 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 2 1 0.19 -0.18 -0.18 -0.03 0.03 0.03 -0.22 0.22 0.22 3 1 -0.18 0.18 -0.18 0.03 -0.03 0.03 0.22 -0.23 0.22 4 1 -0.18 -0.18 0.18 0.02 0.02 -0.02 0.22 0.22 -0.23 5 6 0.01 0.01 -0.01 -0.02 -0.02 0.02 0.00 0.00 0.00 6 1 -0.16 0.16 0.15 0.24 -0.24 -0.24 -0.03 0.03 0.03 7 1 -0.15 -0.15 -0.16 0.24 0.24 0.24 -0.04 -0.04 -0.04 8 1 0.16 -0.16 0.16 -0.24 0.24 -0.24 0.03 -0.03 0.03 9 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 10 1 0.15 0.15 0.15 0.02 0.02 0.02 0.25 0.24 0.24 11 1 -0.15 -0.15 0.15 -0.02 -0.02 0.02 -0.24 -0.25 0.25 12 1 -0.15 0.15 -0.15 -0.01 0.01 -0.01 -0.25 0.25 -0.25 13 6 0.01 -0.01 0.01 0.02 -0.02 0.02 0.00 0.00 0.00 14 1 -0.17 0.17 0.18 -0.23 0.23 0.23 0.01 -0.01 -0.01 15 1 0.18 0.18 -0.18 0.23 0.23 -0.23 -0.01 -0.01 0.01 16 1 -0.17 -0.18 -0.17 -0.23 -0.23 -0.23 0.00 0.01 0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3065.2888 3156.4052 3156.4052 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7204 6.4910 6.4910 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.03 -0.03 0.04 -0.02 -0.02 2 1 -0.17 0.17 0.17 0.00 0.01 -0.01 -0.23 0.24 0.24 3 1 0.17 -0.17 0.17 0.21 -0.20 0.20 -0.11 0.12 -0.12 4 1 0.17 0.17 -0.17 -0.21 -0.20 0.20 -0.11 -0.12 0.12 5 6 0.01 0.01 -0.01 0.00 -0.03 -0.03 -0.04 0.02 -0.02 6 1 -0.17 0.17 0.17 -0.21 0.20 0.20 0.11 -0.12 -0.12 7 1 -0.17 -0.17 -0.17 0.21 0.20 0.20 0.11 0.12 0.12 8 1 0.17 -0.17 0.17 0.00 -0.01 -0.01 0.23 -0.24 0.24 9 6 -0.01 0.01 0.01 0.00 -0.03 0.03 0.04 0.02 0.02 10 1 -0.17 -0.17 -0.17 0.00 -0.01 0.01 -0.23 -0.24 -0.24 11 1 0.17 0.17 -0.17 0.21 0.20 -0.20 -0.11 -0.12 0.12 12 1 0.17 -0.17 0.17 -0.21 0.20 -0.20 -0.11 0.12 -0.12 13 6 0.01 -0.01 0.01 0.00 0.03 0.03 -0.04 -0.02 0.02 14 1 -0.17 0.17 0.17 0.21 -0.20 -0.20 0.11 -0.12 -0.12 15 1 0.17 0.17 -0.17 0.00 0.01 0.01 0.23 0.24 -0.24 16 1 -0.17 -0.17 -0.17 -0.21 -0.20 -0.20 0.11 0.12 0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3156.8994 3156.8994 3156.8994 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4810 6.4810 6.4810 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.03 0.00 -0.03 0.00 -0.03 0.03 2 1 0.20 -0.21 -0.21 -0.19 0.20 0.20 0.00 -0.01 0.00 3 1 0.20 -0.20 0.21 0.01 -0.01 0.00 -0.21 0.20 -0.20 4 1 0.00 0.01 0.00 -0.20 -0.21 0.20 0.21 0.20 -0.20 5 6 0.03 -0.03 0.00 0.03 0.00 0.03 0.00 -0.03 -0.03 6 1 -0.20 0.20 0.21 0.00 0.00 0.01 -0.21 0.20 0.20 7 1 0.01 0.00 0.00 -0.20 -0.21 -0.20 0.21 0.20 0.20 8 1 -0.19 0.20 -0.20 -0.20 0.21 -0.21 0.00 0.00 -0.01 9 6 0.03 0.03 0.00 -0.03 0.00 -0.03 0.00 0.03 -0.03 10 1 -0.20 -0.21 -0.21 0.19 0.20 0.20 0.00 0.00 -0.01 11 1 -0.20 -0.20 0.21 -0.01 0.00 0.00 -0.21 -0.20 0.20 12 1 0.00 0.01 -0.01 0.20 -0.21 0.20 0.21 -0.20 0.20 13 6 -0.03 -0.03 0.00 -0.03 0.00 0.03 0.00 0.03 0.03 14 1 -0.01 0.00 0.01 0.20 -0.21 -0.20 0.21 -0.20 -0.20 15 1 0.19 0.20 -0.20 0.20 0.21 -0.21 0.00 0.01 0.00 16 1 0.20 0.20 0.21 0.00 0.01 0.01 -0.21 -0.20 -0.20 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3158.8688 3158.8688 3158.8688 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4939 6.4939 6.4939 IR Inten -- 3.7150 3.7150 3.7150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.01 0.03 -0.04 -0.04 0.02 0.02 2 1 0.15 -0.16 -0.16 -0.05 0.06 0.05 0.23 -0.24 -0.24 3 1 0.15 -0.15 0.16 0.22 -0.21 0.21 0.12 -0.12 0.13 4 1 -0.01 0.00 0.01 -0.26 -0.26 0.26 0.12 0.13 -0.12 5 6 -0.01 0.04 0.03 -0.03 0.00 -0.03 -0.04 0.02 -0.02 6 1 0.26 -0.26 -0.26 -0.01 0.00 0.00 0.12 -0.12 -0.13 7 1 -0.22 -0.21 -0.21 0.16 0.16 0.15 0.11 0.12 0.11 8 1 0.05 -0.05 0.06 0.16 -0.17 0.16 0.23 -0.23 0.23 9 6 0.03 0.03 0.00 -0.01 0.03 -0.04 -0.04 -0.02 -0.02 10 1 -0.16 -0.16 -0.17 0.06 0.06 0.05 0.23 0.23 0.23 11 1 -0.16 -0.16 0.16 -0.21 -0.21 0.21 0.12 0.12 -0.13 12 1 0.01 0.00 0.00 0.27 -0.26 0.26 0.11 -0.12 0.12 13 6 0.01 0.04 0.03 0.03 0.00 -0.03 -0.04 -0.02 0.02 14 1 0.21 -0.21 -0.20 -0.15 0.16 0.15 0.12 -0.13 -0.12 15 1 -0.06 -0.05 0.06 -0.16 -0.16 0.16 0.23 0.23 -0.23 16 1 -0.27 -0.26 -0.26 0.01 0.01 0.00 0.11 0.11 0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.55084 545.55084 545.55084 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15876 0.15876 0.15876 Rotational constants (GHZ): 3.30811 3.30811 3.30811 Zero-point vibrational energy 401163.3 (Joules/Mol) 95.88033 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 231.98 281.55 281.55 281.55 321.11 (Kelvin) 321.11 390.16 390.16 390.16 883.63 1087.75 1087.75 1087.75 1185.41 1185.41 1185.41 1400.54 1400.54 1457.88 1457.88 1457.88 1959.66 1959.66 1959.66 1998.74 2092.43 2092.43 2092.43 2103.17 2103.17 2131.17 2131.17 2131.17 4407.22 4407.22 4407.22 4410.26 4541.36 4541.36 4542.07 4542.07 4542.07 4544.90 4544.90 4544.90 Zero-point correction= 0.152795 (Hartree/Particle) Thermal correction to Energy= 0.161287 Thermal correction to Enthalpy= 0.162231 Thermal correction to Gibbs Free Energy= 0.123664 Sum of electronic and zero-point Energies= -500.674235 Sum of electronic and thermal Energies= -500.665743 Sum of electronic and thermal Enthalpies= -500.664799 Sum of electronic and thermal Free Energies= -500.703367 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.209 30.246 81.172 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.432 24.284 20.083 Vibration 1 0.622 1.890 2.535 Vibration 2 0.636 1.846 2.173 Vibration 3 0.636 1.846 2.173 Vibration 4 0.636 1.846 2.173 Vibration 5 0.649 1.806 1.933 Vibration 6 0.649 1.806 1.933 Vibration 7 0.675 1.726 1.589 Vibration 8 0.675 1.726 1.589 Vibration 9 0.675 1.726 1.589 Vibration 10 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.131455D-56 -56.881224 -130.973859 Total V=0 0.250878D+14 13.399463 30.853404 Vib (Bot) 0.320152D-68 -68.494644 -157.714746 Vib (Bot) 1 0.125336D+01 0.098075 0.225827 Vib (Bot) 2 0.102061D+01 0.008858 0.020397 Vib (Bot) 3 0.102061D+01 0.008858 0.020397 Vib (Bot) 4 0.102061D+01 0.008858 0.020397 Vib (Bot) 5 0.885099D+00 -0.053008 -0.122056 Vib (Bot) 6 0.885099D+00 -0.053008 -0.122056 Vib (Bot) 7 0.712245D+00 -0.147371 -0.339334 Vib (Bot) 8 0.712245D+00 -0.147371 -0.339334 Vib (Bot) 9 0.712245D+00 -0.147371 -0.339334 Vib (Bot) 10 0.239585D+00 -0.620541 -1.428848 Vib (V=0) 0.611003D+02 1.786044 4.112518 Vib (V=0) 1 0.184941D+01 0.267033 0.614867 Vib (V=0) 2 0.163650D+01 0.213917 0.492561 Vib (V=0) 3 0.163650D+01 0.213917 0.492561 Vib (V=0) 4 0.163650D+01 0.213917 0.492561 Vib (V=0) 5 0.151656D+01 0.180860 0.416446 Vib (V=0) 6 0.151656D+01 0.180860 0.416446 Vib (V=0) 7 0.137023D+01 0.136792 0.314975 Vib (V=0) 8 0.137023D+01 0.136792 0.314975 Vib (V=0) 9 0.137023D+01 0.136792 0.314975 Vib (V=0) 10 0.105444D+01 0.023021 0.053007 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120204D+05 4.079918 9.394358 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003722 0.000003722 0.000003722 2 1 0.000001131 -0.000035361 -0.000035361 3 1 -0.000035361 0.000001131 -0.000035361 4 1 -0.000035361 -0.000035361 0.000001131 5 6 -0.000003722 -0.000003722 0.000003722 6 1 0.000035361 -0.000001131 -0.000035361 7 1 0.000035361 0.000035361 0.000001131 8 1 -0.000001131 0.000035361 -0.000035361 9 6 0.000003722 -0.000003722 -0.000003722 10 1 0.000001131 0.000035361 0.000035361 11 1 -0.000035361 -0.000001131 0.000035361 12 1 -0.000035361 0.000035361 -0.000001131 13 6 -0.000003722 0.000003722 -0.000003722 14 1 0.000035361 -0.000035361 -0.000001131 15 1 -0.000001131 -0.000035361 0.000035361 16 1 0.000035361 0.000001131 0.000035361 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035361 RMS 0.000024330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00099 0.00153 0.00153 0.00153 0.00424 Eigenvalues --- 0.00424 0.00725 0.00725 0.00725 0.03885 Eigenvalues --- 0.03885 0.03885 0.03919 0.05246 0.05246 Eigenvalues --- 0.05246 0.06198 0.06198 0.09892 0.09892 Eigenvalues --- 0.09892 0.10178 0.10178 0.10178 0.11147 Eigenvalues --- 0.11147 0.16002 0.16002 0.16002 0.20339 Eigenvalues --- 0.35771 0.35771 0.35771 0.56680 0.64993 Eigenvalues --- 0.64993 0.64993 0.72691 0.72691 0.72691 Eigenvalues --- 0.83502 0.83502 0.83502 0.86476 0.86476 Angle between quadratic step and forces= 42.23 degrees. ClnCor: largest displacement from symmetrization is 6.18D-11 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.85D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.98198 0.00000 0.00000 -0.00026 -0.00026 1.98172 Y1 1.98198 0.00000 0.00000 -0.00026 -0.00026 1.98172 Z1 1.98198 0.00000 0.00000 -0.00026 -0.00026 1.98172 X2 0.80292 0.00000 0.00000 -0.00047 -0.00047 0.80245 Y2 3.18172 -0.00004 0.00000 -0.00047 -0.00047 3.18125 Z2 3.18172 -0.00004 0.00000 -0.00047 -0.00047 3.18125 X3 3.18172 -0.00004 0.00000 -0.00047 -0.00047 3.18125 Y3 0.80292 0.00000 0.00000 -0.00047 -0.00047 0.80245 Z3 3.18172 -0.00004 0.00000 -0.00047 -0.00047 3.18125 X4 3.18172 -0.00004 0.00000 -0.00047 -0.00047 3.18125 Y4 3.18172 -0.00004 0.00000 -0.00047 -0.00047 3.18125 Z4 0.80292 0.00000 0.00000 -0.00047 -0.00047 0.80245 X5 -1.98198 0.00000 0.00000 0.00026 0.00026 -1.98172 Y5 -1.98198 0.00000 0.00000 0.00026 0.00026 -1.98172 Z5 1.98198 0.00000 0.00000 -0.00026 -0.00026 1.98172 X6 -3.18172 0.00004 0.00000 0.00047 0.00047 -3.18125 Y6 -0.80292 0.00000 0.00000 0.00047 0.00047 -0.80245 Z6 3.18172 -0.00004 0.00000 -0.00047 -0.00047 3.18125 X7 -3.18172 0.00004 0.00000 0.00047 0.00047 -3.18125 Y7 -3.18172 0.00004 0.00000 0.00047 0.00047 -3.18125 Z7 0.80292 0.00000 0.00000 -0.00047 -0.00047 0.80245 X8 -0.80292 0.00000 0.00000 0.00047 0.00047 -0.80245 Y8 -3.18172 0.00004 0.00000 0.00047 0.00047 -3.18125 Z8 3.18172 -0.00004 0.00000 -0.00047 -0.00047 3.18125 X9 1.98198 0.00000 0.00000 -0.00026 -0.00026 1.98172 Y9 -1.98198 0.00000 0.00000 0.00026 0.00026 -1.98172 Z9 -1.98198 0.00000 0.00000 0.00026 0.00026 -1.98172 X10 0.80292 0.00000 0.00000 -0.00047 -0.00047 0.80245 Y10 -3.18172 0.00004 0.00000 0.00047 0.00047 -3.18125 Z10 -3.18172 0.00004 0.00000 0.00047 0.00047 -3.18125 X11 3.18172 -0.00004 0.00000 -0.00047 -0.00047 3.18125 Y11 -0.80292 0.00000 0.00000 0.00047 0.00047 -0.80245 Z11 -3.18172 0.00004 0.00000 0.00047 0.00047 -3.18125 X12 3.18172 -0.00004 0.00000 -0.00047 -0.00047 3.18125 Y12 -3.18172 0.00004 0.00000 0.00047 0.00047 -3.18125 Z12 -0.80292 0.00000 0.00000 0.00047 0.00047 -0.80245 X13 -1.98198 0.00000 0.00000 0.00026 0.00026 -1.98172 Y13 1.98198 0.00000 0.00000 -0.00026 -0.00026 1.98172 Z13 -1.98198 0.00000 0.00000 0.00026 0.00026 -1.98172 X14 -3.18172 0.00004 0.00000 0.00047 0.00047 -3.18125 Y14 3.18172 -0.00004 0.00000 -0.00047 -0.00047 3.18125 Z14 -0.80292 0.00000 0.00000 0.00047 0.00047 -0.80245 X15 -0.80292 0.00000 0.00000 0.00047 0.00047 -0.80245 Y15 3.18172 -0.00004 0.00000 -0.00047 -0.00047 3.18125 Z15 -3.18172 0.00004 0.00000 0.00047 0.00047 -3.18125 X16 -3.18172 0.00004 0.00000 0.00047 0.00047 -3.18125 Y16 0.80292 0.00000 0.00000 -0.00047 -0.00047 0.80245 Z16 -3.18172 0.00004 0.00000 0.00047 0.00047 -3.18125 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000469 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-1.901853D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-005|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| CK2917|09-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine||pch34 optimisation||1,1|C,1.04882,1.04882,1.04882|H ,0.424886,1.683692,1.683692|H,1.683692,0.424886,1.683692|H,1.683692,1. 683692,0.424886|C,-1.04882,-1.04882,1.04882|H,-1.683692,-0.424886,1.68 3692|H,-1.683692,-1.683692,0.424886|H,-0.424886,-1.683692,1.683692|C,1 .04882,-1.04882,-1.04882|H,0.424886,-1.683692,-1.683692|H,1.683692,-0. 424886,-1.683692|H,1.683692,-1.683692,-0.424886|C,-1.04882,1.04882,-1. 04882|H,-1.683692,1.683692,-0.424886|H,-0.424886,1.683692,-1.683692|H, -1.683692,0.424886,-1.683692|P,0.,0.,0.||Version=EM64W-G09RevD.01|Stat e=1-A1|HF=-500.8270302|RMSD=3.357e-009|RMSF=2.433e-005|ZeroPoint=0.152 795|Thermal=0.1612868|Dipole=0.,0.,0.|DipoleDeriv=-0.2695777,0.0058322 ,0.0058322,0.0058322,-0.2695777,0.0058322,0.0058322,0.0058322,-0.26957 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Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 15:26:07 2019.