Entering Link 1 = C:\G09W\l1.exe PID= 4504. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Dec-2012 ****************************************** %chk=H:\New folder\part 2\vibs\PCH34_FREQ.chk ------------------------------------------ # freq rb3lyp/6-31g(d,p) 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=-5,116=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; --------------------- P(CH3)4+ optimisation --------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.14632 0.3325 -1.77962 H 0.28767 -0.4931 -2.34995 H -1.19937 0.4396 -2.05327 H 0.38264 1.2558 -2.03032 C -0.8847 -1.5342 0.40399 H -0.45627 -2.37034 -0.15513 H -0.80147 -1.74106 1.4742 H -1.94133 -1.43479 0.14155 C -0.72251 1.37961 0.93492 H -0.63845 1.18716 2.00782 H -0.19563 2.30759 0.69697 H -1.77836 1.49299 0.67505 C 1.75334 -0.17789 0.44058 H 2.29332 0.74181 0.20012 H 1.85024 -0.37819 1.51094 H 2.19554 -1.00689 -0.11837 P 0.00017 -0.00005 0.00008 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 -0.146315 0.332499 -1.779616 2 1 0 0.287671 -0.493100 -2.349945 3 1 0 -1.199368 0.439598 -2.053272 4 1 0 0.382644 1.255800 -2.030323 5 6 0 -0.884696 -1.534198 0.403986 6 1 0 -0.456271 -2.370340 -0.155127 7 1 0 -0.801471 -1.741060 1.474197 8 1 0 -1.941330 -1.434787 0.141554 9 6 0 -0.722505 1.379608 0.934919 10 1 0 -0.638447 1.187156 2.007821 11 1 0 -0.195631 2.307594 0.696974 12 1 0 -1.778358 1.492988 0.675046 13 6 0 1.753342 -0.177886 0.440575 14 1 0 2.293320 0.741807 0.200124 15 1 0 1.850242 -0.378188 1.510944 16 1 0 2.195542 -1.006887 -0.118366 17 15 0 0.000166 -0.000048 0.000079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093267 0.000000 3 H 1.093288 1.780232 0.000000 4 H 1.093223 1.780401 1.780302 0.000000 5 C 2.966122 3.168985 3.167492 3.913579 0.000000 6 H 3.168655 2.982399 3.471441 4.167617 1.093293 7 H 3.913589 4.167457 4.166129 4.760773 1.093193 8 H 3.168008 3.473152 2.980115 4.166193 1.093265 9 C 2.965996 3.913799 3.168644 3.166914 2.966220 10 H 3.913734 4.761416 4.167247 4.165807 3.168390 11 H 3.168111 4.166675 3.472859 2.979735 3.914079 12 H 3.167912 4.166964 2.981372 3.470621 3.167958 13 C 2.966216 3.167736 3.913957 3.168534 2.966507 14 H 3.168394 3.471379 4.167492 2.981571 3.914274 15 H 3.913962 4.166689 4.761568 4.167053 3.168849 16 H 3.168280 2.980586 4.166725 3.473029 3.168403 17 P 1.816414 2.418341 2.418351 2.417845 1.816518 6 7 8 9 10 6 H 0.000000 7 H 1.780408 0.000000 8 H 1.780078 1.780174 0.000000 9 C 3.914229 3.167905 3.167930 0.000000 10 H 4.167410 2.980903 3.472037 1.093262 0.000000 11 H 4.762045 4.166859 4.166698 1.093331 1.780390 12 H 4.166822 3.471602 2.980443 1.093259 1.780230 13 C 3.169244 3.168431 3.914054 2.966476 3.168636 14 H 4.167963 4.167208 4.761644 3.168898 3.472947 15 H 3.473394 2.981669 4.167451 3.168703 2.981738 16 H 2.982024 3.472370 4.167057 3.914047 4.167252 17 P 2.418824 2.418009 2.418243 1.816488 2.418327 11 12 13 14 15 11 H 0.000000 12 H 1.780193 0.000000 13 C 3.168887 3.914039 0.000000 14 H 2.982185 4.167540 1.093265 0.000000 15 H 3.472977 4.167345 1.093252 1.780156 0.000000 16 H 4.167526 4.761382 1.093251 1.780148 1.780209 17 P 2.418514 2.418240 1.816395 2.418454 2.418364 16 17 16 H 0.000000 17 P 2.418146 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 -0.146265 -0.334484 1.779248 2 1 0 0.287933 0.490378 2.350482 3 1 0 -1.199322 -0.441671 2.052854 4 1 0 0.382517 -1.258179 2.028873 5 6 0 -0.884400 1.534841 -0.402188 6 1 0 -0.455761 2.370259 0.157842 7 1 0 -0.801204 1.742897 -1.472170 8 1 0 -1.941037 1.435355 -0.139798 9 6 0 -0.722858 -1.378396 -0.936432 10 1 0 -0.638832 -1.184747 -2.009121 11 1 0 -0.196163 -2.306762 -0.699574 12 1 0 -1.778717 -1.491848 -0.676616 13 6 0 1.753350 0.178016 -0.440492 14 1 0 2.293151 -0.742062 -0.201119 15 1 0 1.850220 0.379510 -1.510640 16 1 0 2.195762 1.006290 0.119358 17 15 0 0.000166 0.000048 -0.000079 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3092236 3.3088190 3.3084903 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6754125168 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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) = -500.827011630 A.U. after 11 cycles Convg = 0.2893D-08 -V/T = 2.0060 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 0.10544439D+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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 1.95D+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 3.22D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.06D-03 1.78D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.77D-06 4.31D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.27D-09 9.94D-06. 10 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.96D-12 3.99D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.54D-15 5.51D-09. Inverted reduced A of dimension 268 with in-core refinement. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -77.34284 -10.37612 -10.37612 -10.37611 -10.37610 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99274 Alpha occ. eigenvalues -- -0.89088 -0.89085 -0.89084 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63374 -0.60228 -0.60226 -0.57880 Alpha occ. eigenvalues -- -0.57877 -0.57876 -0.53931 -0.53928 -0.53923 Alpha virt. eigenvalues -- -0.11009 -0.11004 -0.10999 -0.10153 -0.05103 Alpha virt. eigenvalues -- -0.04129 -0.04123 -0.03825 -0.03824 -0.03822 Alpha virt. eigenvalues -- 0.00636 0.00637 0.00638 0.02555 0.02557 Alpha virt. eigenvalues -- 0.02561 0.19720 0.19723 0.19728 0.24759 Alpha virt. eigenvalues -- 0.24760 0.29677 0.43573 0.43577 0.43583 Alpha virt. eigenvalues -- 0.46732 0.46737 0.46740 0.47401 0.56966 Alpha virt. eigenvalues -- 0.56969 0.57677 0.57685 0.57697 0.68543 Alpha virt. eigenvalues -- 0.68549 0.68552 0.69737 0.69739 0.69743 Alpha virt. eigenvalues -- 0.71109 0.71614 0.71616 0.71622 0.74109 Alpha virt. eigenvalues -- 0.74114 0.81612 0.81616 0.81621 1.09554 Alpha virt. eigenvalues -- 1.09568 1.09588 1.22823 1.22826 1.22827 Alpha virt. eigenvalues -- 1.23841 1.30721 1.30726 1.50561 1.50573 Alpha virt. eigenvalues -- 1.50596 1.75108 1.85229 1.85231 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87430 1.87433 1.88003 1.88007 Alpha virt. eigenvalues -- 1.88010 1.93271 1.93275 1.93279 1.96531 Alpha virt. eigenvalues -- 1.96535 1.96545 2.14678 2.14686 2.14696 Alpha virt. eigenvalues -- 2.19109 2.19110 2.19120 2.19415 2.19418 Alpha virt. eigenvalues -- 2.41961 2.47495 2.47506 2.47513 2.61141 Alpha virt. eigenvalues -- 2.61144 2.65367 2.65371 2.65381 2.67387 Alpha virt. eigenvalues -- 2.67393 2.67398 2.95837 3.00659 3.00665 Alpha virt. eigenvalues -- 3.00670 3.22462 3.22463 3.22467 3.24336 Alpha virt. eigenvalues -- 3.24340 3.25157 3.25162 3.25166 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27337 4.27342 4.27350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135649 0.377534 0.377520 0.377526 -0.032280 -0.001789 2 H 0.377534 0.484048 -0.016364 -0.016345 -0.001788 0.000783 3 H 0.377520 -0.016364 0.484062 -0.016358 -0.001799 -0.000138 4 H 0.377526 -0.016345 -0.016358 0.484107 0.001670 0.000006 5 C -0.032280 -0.001788 -0.001799 0.001670 5.135686 0.377538 6 H -0.001789 0.000783 -0.000138 0.000006 0.377538 0.483993 7 H 0.001670 0.000005 0.000006 -0.000029 0.377523 -0.016341 8 H -0.001798 -0.000137 0.000787 0.000006 0.377510 -0.016377 9 C -0.032267 0.001669 -0.001793 -0.001800 -0.032253 0.001666 10 H 0.001669 -0.000029 0.000006 0.000006 -0.001793 0.000006 11 H -0.001796 0.000006 -0.000137 0.000788 0.001667 -0.000029 12 H -0.001795 0.000006 0.000784 -0.000138 -0.001797 0.000006 13 C -0.032261 -0.001798 0.001668 -0.001793 -0.032250 -0.001791 14 H -0.001795 -0.000138 0.000006 0.000784 0.001667 0.000006 15 H 0.001668 0.000006 -0.000029 0.000005 -0.001793 -0.000137 16 H -0.001796 0.000787 0.000006 -0.000137 -0.001796 0.000784 17 P 0.345254 -0.021449 -0.021427 -0.021470 0.345263 -0.021427 7 8 9 10 11 12 1 C 0.001670 -0.001798 -0.032267 0.001669 -0.001796 -0.001795 2 H 0.000005 -0.000137 0.001669 -0.000029 0.000006 0.000006 3 H 0.000006 0.000787 -0.001793 0.000006 -0.000137 0.000784 4 H -0.000029 0.000006 -0.001800 0.000006 0.000788 -0.000138 5 C 0.377523 0.377510 -0.032253 -0.001793 0.001667 -0.001797 6 H -0.016341 -0.016377 0.001666 0.000006 -0.000029 0.000006 7 H 0.484094 -0.016366 -0.001795 0.000786 0.000006 -0.000137 8 H -0.016366 0.484093 -0.001798 -0.000137 0.000006 0.000786 9 C -0.001795 -0.001798 5.135732 0.377524 0.377519 0.377511 10 H 0.000786 -0.000137 0.377524 0.484055 -0.016348 -0.016362 11 H 0.000006 0.000006 0.377519 -0.016348 0.484043 -0.016370 12 H -0.000137 0.000786 0.377511 -0.016362 -0.016370 0.484067 13 C -0.001793 0.001667 -0.032252 -0.001793 -0.001792 0.001668 14 H 0.000006 -0.000029 -0.001793 -0.000137 0.000783 0.000006 15 H 0.000784 0.000006 -0.001792 0.000784 -0.000137 0.000006 16 H -0.000137 0.000006 0.001668 0.000006 0.000006 -0.000029 17 P -0.021467 -0.021424 0.345256 -0.021454 -0.021434 -0.021428 13 14 15 16 17 1 C -0.032261 -0.001795 0.001668 -0.001796 0.345254 2 H -0.001798 -0.000138 0.000006 0.000787 -0.021449 3 H 0.001668 0.000006 -0.000029 0.000006 -0.021427 4 H -0.001793 0.000784 0.000005 -0.000137 -0.021470 5 C -0.032250 0.001667 -0.001793 -0.001796 0.345263 6 H -0.001791 0.000006 -0.000137 0.000784 -0.021427 7 H -0.001793 0.000006 0.000784 -0.000137 -0.021467 8 H 0.001667 -0.000029 0.000006 0.000006 -0.021424 9 C -0.032252 -0.001793 -0.001792 0.001668 0.345256 10 H -0.001793 -0.000137 0.000784 0.000006 -0.021454 11 H -0.001792 0.000783 -0.000137 0.000006 -0.021434 12 H 0.001668 0.000006 0.000006 -0.000029 -0.021428 13 C 5.135687 0.377513 0.377533 0.377516 0.345265 14 H 0.377513 0.484038 -0.016365 -0.016368 -0.021421 15 H 0.377533 -0.016365 0.484034 -0.016357 -0.021449 16 H 0.377516 -0.016368 -0.016357 0.484058 -0.021435 17 P 0.345265 -0.021421 -0.021449 -0.021435 13.150913 Mulliken atomic charges: 1 1 C -0.510914 2 H 0.193205 3 H 0.193201 4 H 0.193171 5 C -0.510974 6 H 0.193243 7 H 0.193186 8 H 0.193201 9 C -0.511000 10 H 0.193213 11 H 0.193220 12 H 0.193218 13 C -0.510993 14 H 0.193238 15 H 0.193233 16 H 0.193221 17 P 0.725332 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068662 5 C 0.068656 9 C 0.068651 13 C 0.068698 17 P 0.725332 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C -0.269587 2 H 0.068826 3 H 0.068843 4 H 0.068752 5 C -0.269592 6 H 0.068884 7 H 0.068756 8 H 0.068796 9 C -0.269580 10 H 0.068795 11 H 0.068871 12 H 0.068800 13 C -0.269704 14 H 0.068840 15 H 0.068832 16 H 0.068818 17 P 1.252650 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063165 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C -0.063157 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.063113 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.063215 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 P 1.252650 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 603.1300 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0000 Z= -0.0004 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2616 YY= -31.2638 ZZ= -31.2674 XY= -0.0002 XZ= -0.0013 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0027 YY= 0.0005 ZZ= -0.0032 XY= -0.0002 XZ= -0.0013 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8645 YYY= 0.4119 ZZZ= 1.9968 XYY= -1.4715 XXY= 0.4416 XXZ= -0.9118 XZZ= -0.3874 YZZ= -0.8500 YYZ= -1.0885 XYZ= -0.1891 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.4630 YYYY= -236.2318 ZZZZ= -232.1209 XXXY= 1.0217 XXXZ= -4.2822 YYYX= -3.1546 YYYZ= 2.2764 ZZZX= -0.7943 ZZZY= -2.1049 XXYY= -79.0717 XXZZ= -83.1728 YYZZ= -80.3485 XXYZ= -0.1448 YYXZ= 5.0582 ZZXY= 2.1297 N-N= 2.626754125168D+02 E-N=-1.693568153339D+03 KE= 4.978544626296D+02 Exact polarizability: 60.520 0.000 60.518 -0.002 0.004 60.513 Approx polarizability: 83.294 -0.003 83.294 -0.005 0.006 83.284 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 --- -15.5125 -1.8148 -0.0015 -0.0003 0.0031 11.8077 Low frequencies --- 154.5280 187.3969 191.2187 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 -- 154.4995 187.3712 191.1936 Red. masses -- 1.0091 1.0258 1.0259 Frc consts -- 0.0142 0.0212 0.0221 IR Inten -- 0.0002 0.0010 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 2 1 -0.27 0.15 0.00 0.22 -0.08 -0.01 0.37 -0.21 0.00 3 1 0.01 -0.29 -0.06 -0.01 0.26 0.06 -0.03 0.40 0.07 4 1 0.24 0.16 0.06 -0.19 -0.10 -0.02 -0.36 -0.23 -0.08 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.02 -0.01 0.00 6 1 0.18 0.05 -0.20 -0.16 -0.04 0.14 0.21 0.06 -0.26 7 1 -0.23 -0.14 -0.04 0.18 0.09 0.01 -0.32 -0.19 -0.06 8 1 0.05 0.10 0.26 -0.05 -0.09 -0.23 0.06 0.11 0.34 9 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.02 -0.01 -0.01 10 1 0.23 -0.12 0.00 -0.05 0.00 0.01 0.16 -0.07 -0.01 11 1 -0.16 -0.04 0.19 0.06 0.01 -0.02 -0.06 -0.02 0.10 12 1 -0.06 0.15 -0.19 0.03 -0.06 0.07 -0.02 0.07 -0.13 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 14 1 -0.06 -0.12 -0.30 -0.09 -0.16 -0.44 0.01 0.03 0.04 15 1 -0.02 0.31 0.05 -0.04 0.46 0.08 0.01 0.00 0.01 16 1 0.09 -0.21 0.23 0.11 -0.29 0.34 -0.02 0.04 0.00 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 -- 195.0224 221.1218 222.7786 Red. masses -- 1.0257 2.3343 2.3320 Frc consts -- 0.0230 0.0672 0.0682 IR Inten -- 0.0004 0.0010 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.14 0.10 0.03 -0.10 0.14 0.02 2 1 0.08 -0.04 0.00 0.20 0.17 -0.11 -0.12 0.21 -0.06 3 1 0.03 0.04 0.03 0.19 0.10 0.19 -0.13 0.23 -0.05 4 1 -0.02 -0.04 -0.03 0.21 0.14 0.05 -0.16 0.16 0.19 5 6 -0.01 0.00 0.01 -0.14 -0.09 -0.02 -0.04 0.02 0.17 6 1 -0.19 -0.05 0.23 -0.27 0.00 -0.06 -0.03 -0.05 0.27 7 1 0.21 0.15 0.06 -0.20 -0.12 -0.04 -0.11 0.19 0.20 8 1 -0.06 -0.11 -0.24 -0.12 -0.25 0.00 -0.02 -0.04 0.23 9 6 0.00 0.00 0.01 -0.04 0.11 -0.13 0.15 -0.03 -0.08 10 1 0.43 -0.23 0.00 0.01 0.27 -0.10 0.24 0.03 -0.06 11 1 -0.32 -0.08 0.38 -0.12 0.04 -0.26 0.26 0.03 -0.07 12 1 -0.13 0.31 -0.35 -0.06 0.15 -0.19 0.15 -0.18 -0.19 13 6 -0.01 0.01 -0.02 0.04 -0.11 0.12 -0.02 -0.13 -0.11 14 1 0.02 0.04 0.06 -0.08 -0.17 0.21 -0.10 -0.18 -0.12 15 1 -0.02 -0.08 -0.04 0.20 -0.14 0.14 -0.11 -0.21 -0.14 16 1 -0.03 0.07 -0.09 0.06 -0.16 0.18 0.14 -0.15 -0.21 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 -- 268.8096 270.0997 270.6354 Red. masses -- 2.4709 2.4720 2.4729 Frc consts -- 0.1052 0.1063 0.1067 IR Inten -- 1.7651 1.7650 1.7780 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.13 0.11 0.08 -0.06 0.10 -0.10 0.04 2 1 0.04 0.16 -0.03 0.18 0.17 -0.24 0.16 -0.17 0.09 3 1 0.02 0.12 0.19 0.16 0.09 0.15 0.16 -0.22 0.21 4 1 0.02 0.11 0.25 0.19 0.14 -0.02 0.22 -0.11 -0.20 5 6 0.13 -0.05 -0.05 0.08 0.09 0.09 0.01 0.10 -0.11 6 1 0.21 -0.06 -0.10 0.26 -0.09 0.23 0.05 0.13 -0.18 7 1 0.26 -0.16 -0.06 0.08 0.27 0.13 0.13 -0.05 -0.13 8 1 0.09 0.14 -0.14 0.07 0.25 0.12 -0.02 0.23 -0.19 9 6 -0.01 0.04 -0.14 -0.01 -0.14 -0.03 0.15 -0.01 -0.01 10 1 0.11 0.27 -0.09 -0.01 -0.22 -0.04 0.26 0.02 0.00 11 1 -0.07 -0.04 -0.30 0.08 -0.07 0.06 0.31 0.10 0.04 12 1 -0.04 0.03 -0.28 0.00 -0.21 -0.02 0.14 -0.24 -0.16 13 6 -0.09 0.11 -0.06 -0.04 0.04 0.14 -0.10 -0.10 0.00 14 1 0.12 0.21 -0.16 -0.02 0.08 0.22 -0.23 -0.17 0.01 15 1 -0.28 0.16 -0.07 0.17 0.10 0.17 -0.12 -0.18 -0.02 16 1 -0.17 0.19 -0.11 -0.22 0.05 0.27 0.06 -0.15 -0.07 17 15 -0.03 -0.10 0.08 -0.08 -0.05 -0.09 -0.10 0.07 0.05 10 11 12 A A A Frequencies -- 614.1063 754.2201 754.5352 Red. masses -- 3.9124 3.5821 3.5785 Frc consts -- 0.8693 1.2006 1.2004 IR Inten -- 0.0000 4.2067 4.2229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.25 0.05 0.01 -0.15 -0.02 -0.07 0.15 2 1 -0.02 -0.04 0.24 -0.06 0.06 -0.13 0.00 0.07 -0.07 3 1 -0.02 -0.05 0.24 -0.01 0.11 -0.37 -0.01 0.04 0.22 4 1 -0.02 -0.05 0.24 -0.07 0.00 0.06 0.00 -0.01 0.36 5 6 -0.13 0.22 -0.06 -0.12 0.25 -0.05 -0.09 0.11 -0.07 6 1 -0.12 0.21 -0.05 -0.23 0.35 -0.11 0.05 -0.05 0.07 7 1 -0.12 0.21 -0.06 -0.15 0.17 -0.07 -0.13 0.32 -0.03 8 1 -0.12 0.21 -0.05 -0.12 0.14 -0.07 -0.07 0.20 0.03 9 6 -0.10 -0.20 -0.13 0.01 -0.08 -0.01 0.14 0.23 0.15 10 1 -0.10 -0.19 -0.13 -0.04 0.09 0.01 0.08 0.20 0.14 11 1 -0.10 -0.19 -0.13 -0.18 -0.23 -0.19 0.09 0.21 0.16 12 1 -0.10 -0.19 -0.13 -0.01 0.13 0.01 0.15 0.31 0.22 13 6 0.25 0.03 -0.06 -0.18 -0.05 0.08 0.00 -0.04 -0.03 14 1 0.24 0.02 -0.06 -0.01 0.02 -0.05 0.15 0.07 0.03 15 1 0.24 0.03 -0.06 -0.39 0.01 0.07 0.15 0.09 0.01 16 1 0.24 0.03 -0.06 -0.22 0.03 0.00 -0.28 0.01 0.11 17 15 0.00 0.00 0.00 0.14 -0.08 0.08 -0.01 -0.13 -0.11 13 14 15 A A A Frequencies -- 755.2617 820.4203 821.8596 Red. masses -- 3.5923 1.1707 1.1709 Frc consts -- 1.2073 0.4642 0.4660 IR Inten -- 4.2551 0.0017 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.24 0.02 -0.05 -0.01 -0.07 -0.03 -0.01 2 1 0.07 0.09 -0.39 -0.04 0.13 -0.23 0.17 0.07 -0.32 3 1 0.04 0.04 -0.07 -0.02 0.14 -0.05 0.05 -0.02 0.43 4 1 0.07 0.08 -0.24 -0.03 0.02 0.33 0.16 0.09 -0.06 5 6 -0.07 0.05 0.01 0.03 0.03 0.06 0.02 0.01 -0.01 6 1 0.06 0.03 -0.06 -0.24 0.33 -0.19 -0.05 0.02 0.02 7 1 0.13 -0.08 0.00 0.07 -0.34 -0.02 -0.08 0.05 -0.01 8 1 -0.13 0.30 -0.12 0.00 -0.17 -0.12 0.04 -0.11 0.05 9 6 0.01 0.06 0.09 -0.04 0.05 -0.03 0.03 0.01 -0.05 10 1 0.18 0.27 0.14 0.02 -0.28 -0.08 -0.21 -0.26 -0.11 11 1 0.07 0.06 -0.04 0.23 0.27 0.28 -0.07 0.00 0.13 12 1 -0.03 -0.07 -0.13 0.00 -0.25 0.00 0.08 0.18 0.25 13 6 0.26 0.01 -0.04 0.00 -0.03 -0.02 0.02 0.00 0.07 14 1 0.39 0.06 -0.13 0.12 0.06 0.02 0.09 -0.02 -0.19 15 1 0.11 0.04 -0.05 0.07 0.07 0.01 -0.43 -0.07 0.01 16 1 0.24 0.06 -0.10 -0.18 0.02 0.06 0.25 0.06 -0.21 17 15 -0.11 -0.08 0.11 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 822.1759 970.9662 972.3807 Red. masses -- 1.1711 1.3008 1.2993 Frc consts -- 0.4664 0.7226 0.7238 IR Inten -- 0.0006 0.0091 0.0018 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.08 -0.01 0.01 -0.01 -0.08 -0.02 2 1 -0.06 0.11 -0.16 -0.14 0.01 0.14 0.00 0.13 -0.32 3 1 -0.02 0.14 -0.11 -0.03 0.08 -0.37 0.00 0.13 0.07 4 1 -0.06 0.00 0.31 -0.13 -0.07 0.21 0.02 0.03 0.31 5 6 -0.06 -0.02 0.04 -0.04 -0.04 -0.06 0.06 0.02 -0.05 6 1 0.18 -0.05 -0.09 0.20 -0.29 0.13 -0.12 0.01 0.09 7 1 0.27 -0.20 0.02 -0.03 0.25 0.00 -0.23 0.21 -0.04 8 1 -0.14 0.37 -0.16 -0.03 0.17 0.08 0.13 -0.30 0.15 9 6 0.04 0.00 -0.02 -0.06 0.05 -0.03 -0.05 -0.02 0.06 10 1 -0.15 -0.11 -0.06 0.05 -0.18 -0.06 0.20 0.26 0.13 11 1 -0.13 -0.09 0.01 0.19 0.25 0.20 0.07 -0.01 -0.13 12 1 0.06 0.22 0.18 -0.03 -0.24 -0.05 -0.10 -0.18 -0.23 13 6 -0.01 0.07 -0.01 0.02 0.00 0.08 -0.01 0.08 0.01 14 1 -0.39 -0.14 0.10 0.11 -0.01 -0.16 -0.33 -0.10 0.05 15 1 0.15 -0.15 -0.03 -0.37 -0.04 0.03 0.05 -0.13 -0.03 16 1 0.30 -0.10 -0.02 0.19 0.07 -0.16 0.31 -0.06 -0.04 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 -- 1012.4911 1012.5813 1012.7458 Red. masses -- 1.5949 1.5937 1.5945 Frc consts -- 0.9633 0.9628 0.9635 IR Inten -- 77.6446 77.7119 77.6447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.00 0.08 0.01 -0.01 0.05 0.06 0.04 2 1 0.10 -0.13 0.18 -0.13 0.01 0.15 -0.08 -0.10 0.35 3 1 0.02 -0.19 0.13 -0.02 0.05 -0.36 -0.01 -0.08 -0.20 4 1 0.06 0.02 -0.42 -0.13 -0.08 0.09 -0.11 -0.07 -0.10 5 6 -0.01 0.03 -0.02 0.08 0.03 -0.06 0.04 0.05 0.08 6 1 -0.04 0.04 0.00 -0.18 0.04 0.11 -0.22 0.34 -0.17 7 1 -0.06 0.08 -0.01 -0.28 0.19 -0.05 0.04 -0.34 0.00 8 1 0.00 0.02 0.01 0.16 -0.37 0.17 0.01 -0.18 -0.14 9 6 -0.05 0.07 -0.04 0.08 0.01 -0.06 0.02 0.00 0.05 10 1 0.03 -0.26 -0.09 -0.25 -0.21 -0.12 0.06 0.18 0.08 11 1 0.20 0.28 0.27 -0.16 -0.08 0.10 -0.01 -0.04 -0.08 12 1 0.00 -0.23 0.04 0.13 0.29 0.29 -0.01 0.07 -0.04 13 6 -0.03 0.09 -0.04 0.02 0.01 -0.04 0.02 0.05 0.08 14 1 -0.41 -0.10 0.14 -0.03 0.01 0.07 -0.08 -0.08 -0.16 15 1 0.23 -0.14 -0.05 0.21 0.01 -0.02 -0.32 -0.14 0.01 16 1 0.21 -0.11 0.07 0.01 -0.04 0.05 0.37 0.04 -0.19 17 15 0.04 -0.08 0.03 -0.08 -0.02 0.05 -0.04 -0.05 -0.07 22 23 24 A A A Frequencies -- 1359.6407 1360.3874 1360.6802 Red. masses -- 1.2066 1.2056 1.2062 Frc consts -- 1.3142 1.3145 1.3158 IR Inten -- 21.0184 21.0224 21.0311 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.07 0.01 0.02 -0.08 0.00 -0.01 0.02 2 1 -0.07 -0.18 0.27 -0.10 -0.18 0.30 0.01 0.06 -0.09 3 1 0.10 -0.04 0.30 0.12 -0.06 0.34 -0.03 0.04 -0.09 4 1 -0.08 0.06 0.31 -0.12 0.05 0.34 0.04 -0.02 -0.10 5 6 -0.02 0.02 -0.01 0.01 0.00 0.00 0.05 -0.09 0.02 6 1 0.09 -0.08 0.06 -0.03 0.01 0.01 -0.32 0.27 -0.21 7 1 0.09 -0.10 -0.02 -0.03 0.01 0.00 -0.25 0.39 0.08 8 1 0.02 -0.12 0.06 0.00 0.03 0.00 -0.05 0.45 -0.15 9 6 -0.04 -0.07 -0.05 0.01 0.01 0.00 -0.02 -0.05 -0.03 10 1 0.19 0.35 0.05 -0.03 -0.03 -0.01 0.12 0.26 0.04 11 1 0.24 0.18 0.26 -0.05 -0.03 -0.01 0.18 0.13 0.19 12 1 0.01 0.29 0.27 0.01 -0.04 -0.03 0.00 0.23 0.18 13 6 -0.05 -0.01 0.01 0.10 0.01 -0.03 0.02 0.00 0.00 14 1 0.18 0.11 -0.06 -0.36 -0.20 0.16 -0.07 -0.04 0.04 15 1 0.21 0.01 0.03 -0.43 -0.01 -0.07 -0.09 0.02 -0.01 16 1 0.19 -0.06 -0.10 -0.37 0.09 0.21 -0.08 0.03 0.03 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 -- 1387.8661 1452.9808 1453.6416 Red. masses -- 1.1843 1.0492 1.0492 Frc consts -- 1.3440 1.3051 1.3062 IR Inten -- 0.0069 0.0018 0.0049 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.06 0.03 0.00 0.00 0.01 0.03 0.01 2 1 -0.07 -0.14 0.23 -0.30 0.22 -0.07 0.08 0.08 -0.14 3 1 0.09 -0.04 0.26 0.08 -0.01 0.20 0.04 -0.32 0.01 4 1 -0.08 0.05 0.26 -0.25 -0.20 -0.16 -0.26 -0.12 0.05 5 6 0.03 -0.05 0.01 0.00 0.00 0.02 -0.02 -0.02 -0.02 6 1 -0.20 0.17 -0.13 0.18 -0.01 -0.10 -0.14 0.11 -0.11 7 1 -0.16 0.24 0.05 -0.10 0.08 0.02 0.36 0.11 0.04 8 1 -0.03 0.27 -0.10 -0.04 -0.12 -0.19 0.08 0.02 0.37 9 6 0.03 0.05 0.03 -0.02 0.00 0.01 0.01 -0.02 0.02 10 1 -0.13 -0.25 -0.04 0.20 -0.20 -0.01 -0.32 -0.02 -0.01 11 1 -0.18 -0.13 -0.19 0.13 0.02 -0.26 0.23 0.11 0.02 12 1 -0.01 -0.22 -0.19 -0.01 0.13 0.10 -0.10 0.24 -0.34 13 6 -0.06 -0.01 0.02 -0.01 -0.01 -0.04 0.00 0.02 -0.01 14 1 0.23 0.13 -0.10 0.11 0.17 0.39 0.10 0.07 -0.01 15 1 0.28 0.01 0.04 -0.21 0.15 -0.02 -0.06 -0.17 -0.05 16 1 0.24 -0.06 -0.13 0.21 -0.22 0.12 0.02 -0.12 0.17 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 -- 1454.0612 1460.7415 1461.2965 Red. masses -- 1.0489 1.0434 1.0433 Frc consts -- 1.3067 1.3117 1.3126 IR Inten -- 0.0074 0.0086 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.03 0.01 0.00 -0.01 -0.03 -0.01 2 1 0.25 -0.05 -0.10 0.33 -0.18 0.01 -0.08 -0.08 0.15 3 1 0.00 -0.30 -0.10 -0.06 -0.13 -0.20 -0.04 0.33 -0.01 4 1 -0.12 -0.01 0.14 0.13 0.14 0.18 0.27 0.13 -0.06 5 6 0.02 0.01 -0.02 0.01 0.01 0.02 0.02 0.01 -0.01 6 1 -0.24 -0.08 0.31 0.20 -0.07 -0.02 -0.16 -0.10 0.28 7 1 -0.11 -0.26 -0.08 -0.26 0.01 0.00 -0.18 -0.24 -0.07 8 1 0.02 0.23 0.08 -0.07 -0.10 -0.32 -0.01 0.19 -0.03 9 6 -0.02 0.00 0.02 0.02 -0.01 0.00 -0.01 -0.01 0.02 10 1 0.13 -0.20 -0.01 -0.33 0.15 0.00 -0.04 -0.19 -0.02 11 1 0.17 0.04 -0.24 0.01 0.04 0.22 0.26 0.09 -0.21 12 1 -0.03 0.17 0.03 -0.05 0.01 -0.25 -0.07 0.27 -0.13 13 6 0.00 -0.03 0.00 -0.01 -0.01 -0.03 0.00 0.03 -0.01 14 1 -0.13 -0.06 0.17 0.09 0.14 0.32 0.15 0.08 -0.09 15 1 0.03 0.38 0.08 -0.18 0.13 -0.01 -0.07 -0.32 -0.08 16 1 0.06 0.14 -0.28 0.18 -0.17 0.08 -0.02 -0.16 0.28 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 -- 1480.3860 1480.7230 1481.1515 Red. masses -- 1.0411 1.0411 1.0409 Frc consts -- 1.3443 1.3449 1.3455 IR Inten -- 25.6014 25.6202 25.6189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.02 0.00 0.00 0.02 0.02 0.01 2 1 -0.29 0.06 0.12 0.25 -0.17 0.05 -0.04 0.15 -0.15 3 1 0.00 0.36 0.12 -0.07 0.00 -0.19 0.06 -0.24 0.08 4 1 0.14 0.01 -0.19 0.20 0.16 0.13 -0.28 -0.17 -0.03 5 6 0.00 0.00 -0.02 -0.01 -0.01 -0.02 0.03 0.01 -0.01 6 1 -0.22 0.02 0.12 -0.16 0.11 -0.08 -0.18 -0.11 0.32 7 1 0.17 -0.11 -0.02 0.29 0.07 0.03 -0.20 -0.28 -0.08 8 1 0.06 0.14 0.27 0.06 0.04 0.30 -0.01 0.24 -0.04 9 6 0.02 0.00 0.00 -0.02 0.02 -0.01 0.01 0.01 -0.02 10 1 -0.24 0.17 0.01 0.33 -0.05 0.01 0.01 0.23 0.02 11 1 -0.08 0.00 0.23 -0.16 -0.10 -0.12 -0.27 -0.08 0.25 12 1 -0.01 -0.09 -0.17 0.09 -0.16 0.31 0.07 -0.28 0.11 13 6 0.00 -0.02 -0.01 0.00 0.01 -0.03 -0.01 0.02 -0.01 14 1 -0.04 0.05 0.33 0.15 0.16 0.23 0.14 0.10 -0.02 15 1 -0.09 0.36 0.05 -0.21 -0.04 -0.05 -0.07 -0.22 -0.05 16 1 0.18 -0.02 -0.16 0.15 -0.23 0.21 0.03 -0.15 0.21 17 15 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 34 35 36 A A A Frequencies -- 3064.4154 3064.6229 3064.8202 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7156 5.7163 5.7171 IR Inten -- 4.8552 4.8663 4.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.02 2 1 0.09 0.17 0.11 0.15 0.29 0.20 0.09 0.17 0.11 3 1 -0.22 -0.02 0.05 -0.36 -0.04 0.09 -0.22 -0.02 0.05 4 1 0.11 -0.19 0.05 0.19 -0.32 0.08 0.11 -0.18 0.05 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 -0.01 6 1 0.03 0.06 0.04 -0.01 -0.01 -0.01 -0.19 -0.36 -0.25 7 1 0.01 0.01 -0.08 0.00 0.00 0.01 -0.04 -0.08 0.46 8 1 -0.08 -0.01 0.02 0.02 0.00 0.00 0.46 0.05 -0.12 9 6 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 -0.10 0.49 0.00 0.01 -0.05 0.01 0.02 -0.09 11 1 -0.25 0.43 -0.12 0.02 -0.04 0.01 0.04 -0.07 0.02 12 1 0.49 0.05 -0.13 -0.04 0.00 0.01 -0.09 -0.01 0.02 13 6 -0.01 0.00 0.00 0.03 0.00 -0.01 -0.02 0.00 0.00 14 1 0.07 -0.12 0.03 -0.21 0.37 -0.10 0.10 -0.18 0.05 15 1 0.01 0.03 -0.15 -0.03 -0.08 0.42 0.02 0.04 -0.22 16 1 0.05 0.11 0.07 -0.17 -0.33 -0.22 0.09 0.17 0.12 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 -- 3066.6630 3157.8539 3157.9942 Red. masses -- 1.0332 1.1054 1.1055 Frc consts -- 5.7252 6.4946 6.4959 IR Inten -- 0.0204 0.0693 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.04 0.01 0.00 0.02 0.05 0.01 2 1 -0.12 -0.22 -0.15 0.02 0.05 0.03 -0.19 -0.36 -0.25 3 1 0.28 0.03 -0.07 0.33 0.04 -0.09 -0.16 -0.01 0.04 4 1 -0.14 0.25 -0.06 0.13 -0.24 0.06 0.16 -0.26 0.07 5 6 -0.01 0.02 -0.01 0.01 0.01 0.01 -0.05 -0.03 0.01 6 1 -0.13 -0.24 -0.16 -0.07 -0.13 -0.09 0.11 0.22 0.16 7 1 -0.03 -0.05 0.30 0.01 0.01 -0.06 0.01 0.03 -0.21 8 1 0.30 0.03 -0.08 -0.10 -0.01 0.03 0.48 0.04 -0.12 9 6 -0.01 -0.02 -0.01 0.06 -0.04 0.02 0.03 0.00 -0.03 10 1 -0.02 -0.05 0.26 0.03 0.03 -0.20 -0.02 -0.05 0.24 11 1 -0.13 0.22 -0.06 -0.30 0.53 -0.14 -0.03 0.06 -0.02 12 1 0.25 0.02 -0.07 -0.40 -0.05 0.11 -0.31 -0.03 0.07 13 6 0.02 0.00 -0.01 -0.01 0.01 -0.03 0.00 -0.03 0.00 14 1 -0.13 0.24 -0.06 0.10 -0.17 0.04 -0.12 0.21 -0.06 15 1 -0.02 -0.05 0.28 -0.03 -0.06 0.30 0.00 0.00 -0.04 16 1 -0.11 -0.21 -0.14 0.04 0.08 0.05 0.08 0.15 0.11 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 -- 3158.3517 3158.5408 3158.8694 Red. masses -- 1.1040 1.1040 1.1041 Frc consts -- 6.4886 6.4890 6.4909 IR Inten -- 0.0484 0.0080 0.1511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 -0.05 -0.01 -0.01 -0.01 0.04 0.01 2 1 -0.11 -0.21 -0.14 0.11 0.22 0.15 -0.10 -0.17 -0.12 3 1 0.01 0.01 0.00 0.40 0.04 -0.10 0.11 0.02 -0.03 4 1 0.14 -0.24 0.07 0.05 -0.11 0.03 0.16 -0.28 0.08 5 6 0.04 0.03 0.01 0.02 0.01 0.01 0.01 -0.01 -0.06 6 1 -0.14 -0.28 -0.19 -0.09 -0.18 -0.12 0.12 0.22 0.14 7 1 0.01 0.00 0.01 0.01 0.02 -0.08 -0.04 -0.10 0.49 8 1 -0.35 -0.03 0.09 -0.15 -0.01 0.04 -0.20 -0.02 0.04 9 6 -0.03 0.01 0.01 0.02 0.02 -0.05 0.00 -0.02 0.03 10 1 0.00 0.02 -0.10 -0.04 -0.09 0.48 0.02 0.05 -0.28 11 1 0.08 -0.16 0.04 0.09 -0.14 0.03 -0.10 0.16 -0.04 12 1 0.27 0.03 -0.07 -0.31 -0.03 0.07 0.09 0.01 -0.02 13 6 0.00 -0.06 -0.03 0.01 -0.02 0.04 0.01 0.00 0.05 14 1 -0.18 0.30 -0.09 -0.16 0.27 -0.06 -0.09 0.16 -0.03 15 1 -0.02 -0.04 0.17 0.04 0.07 -0.38 0.04 0.09 -0.45 16 1 0.22 0.40 0.28 -0.03 -0.06 -0.03 -0.11 -0.21 -0.13 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 -- 3160.2732 3160.2962 3160.6564 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4996 6.4998 6.5013 IR Inten -- 3.6341 3.6600 3.5832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.01 0.03 -0.05 -0.01 0.01 -0.02 0.00 2 1 0.15 0.30 0.21 0.10 0.17 0.12 0.04 0.07 0.05 3 1 0.50 0.05 -0.13 -0.24 -0.03 0.06 -0.06 -0.01 0.02 4 1 0.05 -0.11 0.03 -0.23 0.41 -0.11 -0.07 0.12 -0.03 5 6 -0.04 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.07 6 1 0.15 0.29 0.20 0.00 0.00 0.00 0.15 0.28 0.18 7 1 -0.01 0.00 0.00 0.00 0.01 -0.04 -0.05 -0.12 0.59 8 1 0.37 0.03 -0.10 0.02 0.00 0.00 -0.23 -0.02 0.05 9 6 -0.03 0.00 0.02 0.02 -0.03 0.02 0.02 0.01 -0.04 10 1 0.01 0.04 -0.18 0.02 0.04 -0.25 -0.02 -0.06 0.35 11 1 0.05 -0.10 0.03 -0.19 0.34 -0.08 0.04 -0.06 0.01 12 1 0.31 0.03 -0.07 -0.13 -0.02 0.04 -0.27 -0.03 0.06 13 6 0.00 -0.03 -0.02 0.01 -0.06 0.02 -0.01 -0.01 -0.04 14 1 -0.07 0.12 -0.04 -0.26 0.44 -0.11 0.01 -0.02 0.00 15 1 -0.01 -0.02 0.11 0.02 0.03 -0.23 -0.03 -0.06 0.32 16 1 0.11 0.21 0.14 0.12 0.21 0.15 0.12 0.23 0.15 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 -- 545.36695 545.43365 545.48783 X 0.99997 -0.00591 -0.00450 Y 0.00603 0.99966 0.02534 Z 0.00435 -0.02537 0.99967 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15882 0.15880 0.15878 Rotational constants (GHZ): 3.30922 3.30882 3.30849 Zero-point vibrational energy 400941.5 (Joules/Mol) 95.82733 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.29 269.59 275.08 280.59 318.14 (Kelvin) 320.53 386.76 388.61 389.38 883.56 1085.15 1085.61 1086.65 1180.40 1182.47 1182.93 1397.00 1399.04 1456.75 1456.88 1457.11 1956.22 1957.29 1957.71 1996.83 2090.51 2091.46 2092.07 2101.68 2102.48 2129.94 2130.43 2131.04 4409.00 4409.30 4409.59 4412.24 4543.44 4543.64 4544.16 4544.43 4544.90 4546.92 4546.96 4547.47 Zero-point correction= 0.152711 (Hartree/Particle) Thermal correction to Energy= 0.161249 Thermal correction to Enthalpy= 0.162193 Thermal correction to Gibbs Free Energy= 0.121152 Sum of electronic and zero-point Energies= -500.674301 Sum of electronic and thermal Energies= -500.665763 Sum of electronic and thermal Enthalpies= -500.664819 Sum of electronic and thermal Free Energies= -500.705859 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.185 30.312 86.378 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.408 24.351 20.352 Vibration 1 0.620 1.898 2.616 Vibration 2 0.632 1.857 2.254 Vibration 3 0.634 1.852 2.216 Vibration 4 0.636 1.847 2.180 Vibration 5 0.648 1.809 1.950 Vibration 6 0.648 1.806 1.936 Vibration 7 0.673 1.731 1.604 Vibration 8 0.674 1.728 1.596 Vibration 9 0.674 1.727 1.592 Vibration 10 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.187911D-55 -55.726048 -128.313968 Total V=0 0.327933D+15 14.515785 33.423831 Vib (Bot) 0.381501D-68 -68.418504 -157.539428 Vib (Bot) 1 0.131070D+01 0.117502 0.270559 Vib (Bot) 2 0.106916D+01 0.029044 0.066877 Vib (Bot) 3 0.104634D+01 0.019672 0.045297 Vib (Bot) 4 0.102435D+01 0.010447 0.024055 Vib (Bot) 5 0.894125D+00 -0.048602 -0.111909 Vib (Bot) 6 0.886854D+00 -0.052148 -0.120075 Vib (Bot) 7 0.719389D+00 -0.143036 -0.329354 Vib (Bot) 8 0.715483D+00 -0.145401 -0.334797 Vib (Bot) 9 0.713871D+00 -0.146380 -0.337052 Vib (Bot) 10 0.239616D+00 -0.620485 -1.428719 Vib (V=0) 0.665778D+02 1.823330 4.198372 Vib (V=0) 1 0.190283D+01 0.279400 0.643341 Vib (V=0) 2 0.168030D+01 0.225387 0.518973 Vib (V=0) 3 0.165967D+01 0.220021 0.506616 Vib (V=0) 4 0.163986D+01 0.214807 0.494612 Vib (V=0) 5 0.152443D+01 0.183108 0.421622 Vib (V=0) 6 0.151809D+01 0.181298 0.417454 Vib (V=0) 7 0.137608D+01 0.138644 0.319240 Vib (V=0) 8 0.137288D+01 0.137632 0.316909 Vib (V=0) 9 0.137156D+01 0.137214 0.315947 Vib (V=0) 10 0.105445D+01 0.023026 0.053020 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144196D+06 5.158954 11.878931 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003175 -0.000018303 0.000057491 2 1 0.000011125 -0.000012227 -0.000016052 3 1 0.000016946 0.000010153 0.000002273 4 1 0.000040835 0.000018119 -0.000038079 5 6 0.000000927 0.000066028 -0.000015761 6 1 0.000034825 0.000007335 0.000005116 7 1 0.000025402 -0.000073371 0.000057348 8 1 -0.000020162 0.000013583 -0.000030623 9 6 0.000064910 -0.000022216 -0.000013846 10 1 -0.000005374 0.000022007 0.000027114 11 1 -0.000002238 -0.000038836 0.000013192 12 1 -0.000018502 0.000001900 -0.000000155 13 6 0.000016050 -0.000028850 0.000018716 14 1 0.000012220 0.000020179 -0.000007058 15 1 -0.000040607 -0.000012390 0.000041829 16 1 0.000001380 -0.000025088 0.000002825 17 15 -0.000134561 0.000071975 -0.000104332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134561 RMS 0.000037927 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 --- 0.00091 0.00140 0.00146 0.00152 0.00415 Eigenvalues --- 0.00421 0.00712 0.00719 0.00722 0.03859 Eigenvalues --- 0.03868 0.03874 0.03917 0.05223 0.05229 Eigenvalues --- 0.05239 0.06179 0.06188 0.09881 0.09885 Eigenvalues --- 0.09889 0.10166 0.10172 0.10175 0.11143 Eigenvalues --- 0.11145 0.15979 0.15985 0.15990 0.20334 Eigenvalues --- 0.35736 0.35758 0.35760 0.56659 0.64921 Eigenvalues --- 0.64937 0.64956 0.72747 0.72759 0.72772 Eigenvalues --- 0.83521 0.83537 0.83558 0.86546 0.86563 Angle between quadratic step and forces= 77.71 degrees. Linear search not attempted -- first point. TrRot= -0.000160 0.000169 -0.000082 0.000022 -0.000019 0.000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.27650 0.00000 0.00000 -0.00047 -0.00059 -0.27709 Y1 0.62833 -0.00002 0.00000 -0.00002 0.00014 0.62847 Z1 -3.36299 0.00006 0.00000 -0.00062 -0.00071 -3.36369 X2 0.54362 0.00001 0.00000 -0.00779 -0.00782 0.53580 Y2 -0.93182 -0.00001 0.00000 -0.00445 -0.00426 -0.93609 Z2 -4.44075 -0.00002 0.00000 0.00010 0.00002 -4.44073 X3 -2.26648 0.00002 0.00000 0.00007 -0.00005 -2.26652 Y3 0.83072 0.00001 0.00000 0.00792 0.00799 0.83871 Z3 -3.88012 0.00000 0.00000 0.00046 0.00034 -3.87979 X4 0.72309 0.00004 0.00000 0.00680 0.00661 0.72970 Y4 2.37312 0.00002 0.00000 -0.00477 -0.00457 2.36854 Z4 -3.83675 -0.00004 0.00000 -0.00328 -0.00335 -3.84010 X5 -1.67183 0.00000 0.00000 0.00164 0.00159 -1.67024 Y5 -2.89921 0.00007 0.00000 -0.00048 -0.00039 -2.89960 Z5 0.76342 -0.00002 0.00000 -0.00076 -0.00087 0.76255 X6 -0.86223 0.00003 0.00000 0.00302 0.00306 -0.85917 Y6 -4.47929 0.00001 0.00000 0.00168 0.00181 -4.47748 Z6 -0.29315 0.00001 0.00000 -0.00305 -0.00315 -0.29630 X7 -1.51456 0.00003 0.00000 0.00452 0.00445 -1.51011 Y7 -3.29013 -0.00007 0.00000 -0.00329 -0.00319 -3.29331 Z7 2.78583 0.00006 0.00000 -0.00132 -0.00143 2.78440 X8 -3.66858 -0.00002 0.00000 0.00099 0.00095 -3.66764 Y8 -2.71135 0.00001 0.00000 -0.00247 -0.00246 -2.71382 Z8 0.26750 -0.00003 0.00000 0.00094 0.00079 0.26828 X9 -1.36534 0.00006 0.00000 0.00000 -0.00031 -1.36565 Y9 2.60708 -0.00002 0.00000 0.00040 0.00051 2.60759 Z9 1.76674 -0.00001 0.00000 0.00046 0.00035 1.76709 X10 -1.20649 -0.00001 0.00000 0.00210 0.00177 -1.20472 Y10 2.24340 0.00002 0.00000 0.00086 0.00098 2.24438 Z10 3.79423 0.00003 0.00000 0.00044 0.00034 3.79457 X11 -0.36969 0.00000 0.00000 -0.00054 -0.00091 -0.37060 Y11 4.36072 -0.00004 0.00000 0.00033 0.00048 4.36120 Z11 1.31709 0.00001 0.00000 -0.00057 -0.00066 1.31643 X12 -3.36061 -0.00002 0.00000 -0.00059 -0.00090 -3.36151 Y12 2.82134 0.00000 0.00000 0.00027 0.00029 2.82163 Z12 1.27565 0.00000 0.00000 0.00259 0.00245 1.27810 X13 3.31334 0.00002 0.00000 -0.00122 -0.00138 3.31195 Y13 -0.33616 -0.00003 0.00000 0.00030 0.00061 -0.33555 Z13 0.83257 0.00002 0.00000 0.00108 0.00107 0.83363 X14 4.33375 0.00001 0.00000 0.00034 0.00012 4.33386 Y14 1.40181 0.00002 0.00000 -0.00094 -0.00058 1.40123 Z14 0.37818 -0.00001 0.00000 -0.00040 -0.00040 0.37778 X15 3.49645 -0.00004 0.00000 -0.00370 -0.00388 3.49257 Y15 -0.71467 -0.00001 0.00000 0.00280 0.00312 -0.71155 Z15 2.85527 0.00004 0.00000 0.00189 0.00187 2.85714 X16 4.14897 0.00000 0.00000 -0.00154 -0.00162 4.14736 Y16 -1.90274 -0.00003 0.00000 -0.00189 -0.00154 -1.90428 Z16 -0.22368 0.00000 0.00000 0.00399 0.00399 -0.21969 X17 0.00031 -0.00013 0.00000 -0.00092 -0.00108 -0.00076 Y17 -0.00009 0.00007 0.00000 0.00090 0.00107 0.00098 Z17 0.00015 -0.00010 0.00000 -0.00057 -0.00065 -0.00050 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.007986 0.001800 NO RMS Displacement 0.002636 0.001200 NO Predicted change in Energy=-5.402823D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP64|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)|MS408|05-Dec-20 12|0||# freq rb3lyp/6-31g(d,p) geom=connectivity||P(CH3)4+ optimisatio n||1,1|C,-0.146315,0.332499,-1.779616|H,0.287671,-0.4931,-2.349945|H,- 1.199368,0.439598,-2.053272|H,0.382644,1.2558,-2.030323|C,-0.884696,-1 .534198,0.403986|H,-0.456271,-2.37034,-0.155127|H,-0.801471,-1.74106,1 .474197|H,-1.94133,-1.434787,0.141554|C,-0.722505,1.379608,0.934919|H, -0.638447,1.187156,2.007821|H,-0.195631,2.307594,0.696974|H,-1.778358, 1.492988,0.675046|C,1.753342,-0.177886,0.440575|H,2.29332,0.741807,0.2 00124|H,1.850242,-0.378188,1.510944|H,2.195542,-1.006887,-0.118366|P,0 .000166,-0.000048,0.000079||Version=EM64W-G09RevC.01|State=1-A|HF=-500 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LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 8 minutes 42.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 05 23:50:06 2012.