Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103626/Gau-29577.inp" -scrdir="/home/scan-user-1/run/103626/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29578. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: ES64L-G09RevD.01 24-Apr-2013 13-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8443712.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 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=2,6=9,38=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]+ Frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.745 -1.53768 0.61509 H 0.68558 -1.57008 1.70627 H 0.21332 -2.39983 0.20367 H 1.79467 -1.5896 0.31384 C 0.89024 1.42324 0.6926 H 1.94115 1.38675 0.39345 H 0.4478 2.35355 0.3265 H 0.82978 1.40543 1.78406 C 0.10784 0.04215 -1.81226 H -0.42575 -0.8122 -2.23723 H -0.3391 0.96533 -2.19073 H 1.15477 -0.00072 -2.12425 C -1.74304 0.07229 0.50452 H -1.8167 0.04708 1.59501 H -2.19895 0.99589 0.13798 H -2.28632 -0.7816 0.09101 P -0.00003 0. 0.00005 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 0.744995 -1.537684 0.615091 2 1 0 0.685582 -1.570075 1.706269 3 1 0 0.213316 -2.399832 0.203667 4 1 0 1.794666 -1.589595 0.313838 5 6 0 0.890239 1.423239 0.692598 6 1 0 1.941154 1.386752 0.393449 7 1 0 0.447796 2.353546 0.326497 8 1 0 0.829781 1.405434 1.784058 9 6 0 0.107835 0.042153 -1.812257 10 1 0 -0.425749 -0.812203 -2.237231 11 1 0 -0.339095 0.965332 -2.190733 12 1 0 1.154768 -0.000724 -2.124253 13 6 0 -1.743037 0.072290 0.504518 14 1 0 -1.816698 0.047084 1.595010 15 1 0 -2.198950 0.995891 0.137979 16 1 0 -2.286315 -0.781595 0.091013 17 15 0 -0.000030 0.000000 0.000049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093274 0.000000 3 H 1.093276 1.780265 0.000000 4 H 1.093278 1.780256 1.780250 0.000000 5 C 2.965496 3.166914 3.913202 3.168378 0.000000 6 H 3.167372 3.470271 4.166492 2.981013 1.093272 7 H 3.913219 4.165947 4.760743 4.166843 1.093278 8 H 3.167904 2.980016 4.166259 3.473147 1.093278 9 C 2.965447 3.913195 3.168338 3.166746 2.965443 10 H 3.167445 4.166608 2.981099 3.470235 3.913173 11 H 3.913181 4.760764 4.166850 4.165749 3.167734 12 H 3.167675 4.166041 3.472933 2.979642 3.167380 13 C 2.965560 3.168558 3.166894 3.913255 2.965566 14 H 3.167649 2.981440 3.470474 4.166782 3.167911 15 H 3.913240 4.167042 4.165846 4.760739 3.167541 16 H 3.167833 3.473172 2.979855 4.166164 3.913271 17 P 1.815988 2.417930 2.417886 2.417894 1.815988 6 7 8 9 10 6 H 0.000000 7 H 1.780250 0.000000 8 H 1.780251 1.780256 0.000000 9 C 3.167672 3.167393 3.913211 0.000000 10 H 4.166307 4.166263 4.760781 1.093270 0.000000 11 H 3.472049 2.980400 4.166404 1.093275 1.780253 12 H 2.980321 3.471105 4.166268 1.093274 1.780252 13 C 3.913235 3.167897 3.167631 2.965482 3.167769 14 H 4.166523 3.472294 2.980722 3.913224 4.166435 15 H 4.166353 2.980609 3.471385 3.167695 3.472041 16 H 4.760745 4.166524 4.166480 3.167483 2.980497 17 P 2.417859 2.417911 2.417958 1.816002 2.417919 11 12 13 14 15 11 H 0.000000 12 H 1.780256 0.000000 13 C 3.167484 3.913188 0.000000 14 H 4.166334 4.760758 1.093268 0.000000 15 H 2.980418 4.166336 1.093273 1.780250 0.000000 16 H 3.471280 4.166319 1.093278 1.780240 1.780251 17 P 2.417924 2.417895 1.815981 2.417933 2.417865 16 17 16 H 0.000000 17 P 2.417905 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 0.741371 1.539055 -0.616039 2 1 0 0.679894 1.571648 -1.707096 3 1 0 0.209058 2.400230 -0.203397 4 1 0 1.791511 1.592583 -0.316707 5 6 0 0.891262 -1.421607 -0.694631 6 1 0 1.942666 -1.383502 -0.397410 7 1 0 0.451000 -2.352729 -0.327972 8 1 0 0.828762 -1.403602 -1.785973 9 6 0 0.111244 -0.042473 1.812043 10 1 0 -0.422936 0.810902 2.238236 11 1 0 -0.333493 -0.966478 2.191088 12 1 0 1.158680 0.002012 2.122121 13 6 0 -1.743845 -0.074973 -0.501324 14 1 0 -1.819557 -0.049588 -1.591671 15 1 0 -2.197587 -0.999410 -0.134200 16 1 0 -2.287740 0.777919 -0.086582 17 15 0 -0.000030 0.000000 -0.000049 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3104414 3.3103474 3.3102594 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.7266198310 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.39D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=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. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -500.827009743 A.U. after 11 cycles NFock= 11 Conv=0.88D-09 -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 0.10556622D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=48719979. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.87D+01 2.81D+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 3.48D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.05D-03 2.08D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.76D-06 5.41D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.26D-09 1.21D-05. 13 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.94D-12 4.65D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.47D-15 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 271 with 54 vectors. Isotropic polarizability for W= 0.000000 60.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34279 -10.37609 -10.37609 -10.37609 -10.37608 Alpha occ. eigenvalues -- -6.80823 -4.96977 -4.96977 -4.96977 -0.99288 Alpha occ. eigenvalues -- -0.89091 -0.89091 -0.89090 -0.73299 -0.63382 Alpha occ. eigenvalues -- -0.63382 -0.63382 -0.60231 -0.60231 -0.57878 Alpha occ. eigenvalues -- -0.57878 -0.57878 -0.53932 -0.53931 -0.53931 Alpha virt. eigenvalues -- -0.10997 -0.10996 -0.10995 -0.10157 -0.05072 Alpha virt. eigenvalues -- -0.04130 -0.04130 -0.03827 -0.03827 -0.03826 Alpha virt. eigenvalues -- 0.00641 0.00641 0.00641 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19727 0.19727 0.19728 0.24765 Alpha virt. eigenvalues -- 0.24765 0.29675 0.43578 0.43579 0.43580 Alpha virt. eigenvalues -- 0.46732 0.46733 0.46733 0.47411 0.56959 Alpha virt. eigenvalues -- 0.56959 0.57699 0.57701 0.57703 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69733 0.69733 0.69733 Alpha virt. eigenvalues -- 0.71103 0.71641 0.71642 0.71642 0.74116 Alpha virt. eigenvalues -- 0.74116 0.81631 0.81631 0.81632 1.09580 Alpha virt. eigenvalues -- 1.09583 1.09586 1.22826 1.22827 1.22827 Alpha virt. eigenvalues -- 1.23831 1.30737 1.30737 1.50588 1.50595 Alpha virt. eigenvalues -- 1.50599 1.75139 1.85228 1.85228 1.85228 Alpha virt. eigenvalues -- 1.85326 1.87436 1.87436 1.88003 1.88004 Alpha virt. eigenvalues -- 1.88004 1.93271 1.93272 1.93272 1.96568 Alpha virt. eigenvalues -- 1.96568 1.96568 2.14687 2.14689 2.14689 Alpha virt. eigenvalues -- 2.19130 2.19130 2.19131 2.19428 2.19428 Alpha virt. eigenvalues -- 2.41964 2.47505 2.47506 2.47506 2.61140 Alpha virt. eigenvalues -- 2.61140 2.65370 2.65371 2.65371 2.67395 Alpha virt. eigenvalues -- 2.67396 2.67396 2.95841 3.00664 3.00665 Alpha virt. eigenvalues -- 3.00666 3.22461 3.22461 3.22461 3.24341 Alpha virt. eigenvalues -- 3.24342 3.25155 3.25155 3.25156 3.34983 Alpha virt. eigenvalues -- 4.26254 4.27354 4.27355 4.27355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135743 0.377521 0.377518 0.377516 -0.032310 -0.001799 2 H 0.377521 0.484036 -0.016349 -0.016350 -0.001803 -0.000138 3 H 0.377518 -0.016349 0.484043 -0.016352 0.001671 0.000006 4 H 0.377516 -0.016350 -0.016352 0.484043 -0.001795 0.000785 5 C -0.032310 -0.001803 0.001671 -0.001795 5.135746 0.377518 6 H -0.001799 -0.000138 0.000006 0.000785 0.377518 0.484044 7 H 0.001671 0.000006 -0.000029 0.000006 0.377518 -0.016351 8 H -0.001799 0.000787 0.000006 -0.000137 0.377519 -0.016351 9 C -0.032312 0.001671 -0.001795 -0.001804 -0.032312 -0.001799 10 H -0.001798 0.000006 0.000785 -0.000138 0.001671 0.000006 11 H 0.001671 -0.000029 0.000006 0.000006 -0.001799 -0.000137 12 H -0.001800 0.000006 -0.000137 0.000788 -0.001800 0.000786 13 C -0.032306 -0.001794 -0.001804 0.001671 -0.032306 0.001671 14 H -0.001797 0.000784 -0.000138 0.000006 -0.001798 0.000006 15 H 0.001671 0.000006 0.000006 -0.000029 -0.001799 0.000006 16 H -0.001800 -0.000137 0.000787 0.000006 0.001671 -0.000029 17 P 0.345373 -0.021443 -0.021441 -0.021437 0.345374 -0.021440 7 8 9 10 11 12 1 C 0.001671 -0.001799 -0.032312 -0.001798 0.001671 -0.001800 2 H 0.000006 0.000787 0.001671 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001795 0.000785 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001804 -0.000138 0.000006 0.000788 5 C 0.377518 0.377519 -0.032312 0.001671 -0.001799 -0.001800 6 H -0.016351 -0.016351 -0.001799 0.000006 -0.000137 0.000786 7 H 0.484042 -0.016350 -0.001799 0.000006 0.000786 -0.000138 8 H -0.016350 0.484036 0.001671 -0.000029 0.000006 0.000006 9 C -0.001799 0.001671 5.135746 0.377522 0.377520 0.377516 10 H 0.000006 -0.000029 0.377522 0.484042 -0.016350 -0.016351 11 H 0.000786 0.000006 0.377520 -0.016350 0.484044 -0.016351 12 H -0.000138 0.000006 0.377516 -0.016351 -0.016351 0.484048 13 C -0.001799 -0.001799 -0.032310 -0.001798 -0.001799 0.001671 14 H -0.000137 0.000786 0.001671 0.000006 0.000006 -0.000029 15 H 0.000786 -0.000138 -0.001799 -0.000137 0.000786 0.000006 16 H 0.000006 0.000006 -0.001800 0.000786 -0.000138 0.000006 17 P -0.021440 -0.021440 0.345373 -0.021443 -0.021442 -0.021438 13 14 15 16 17 1 C -0.032306 -0.001797 0.001671 -0.001800 0.345373 2 H -0.001794 0.000784 0.000006 -0.000137 -0.021443 3 H -0.001804 -0.000138 0.000006 0.000787 -0.021441 4 H 0.001671 0.000006 -0.000029 0.000006 -0.021437 5 C -0.032306 -0.001798 -0.001799 0.001671 0.345374 6 H 0.001671 0.000006 0.000006 -0.000029 -0.021440 7 H -0.001799 -0.000137 0.000786 0.000006 -0.021440 8 H -0.001799 0.000786 -0.000138 0.000006 -0.021440 9 C -0.032310 0.001671 -0.001799 -0.001800 0.345373 10 H -0.001798 0.000006 -0.000137 0.000786 -0.021443 11 H -0.001799 0.000006 0.000786 -0.000138 -0.021442 12 H 0.001671 -0.000029 0.000006 0.000006 -0.021438 13 C 5.135747 0.377523 0.377517 0.377515 0.345373 14 H 0.377523 0.484030 -0.016349 -0.016351 -0.021442 15 H 0.377517 -0.016349 0.484039 -0.016351 -0.021440 16 H 0.377515 -0.016351 -0.016351 0.484037 -0.021436 17 P 0.345373 -0.021442 -0.021440 -0.021436 13.150548 Mulliken charges: 1 1 C -0.510963 2 H 0.193221 3 H 0.193217 4 H 0.193218 5 C -0.510966 6 H 0.193219 7 H 0.193218 8 H 0.193220 9 C -0.510961 10 H 0.193216 11 H 0.193214 12 H 0.193212 13 C -0.510976 14 H 0.193226 15 H 0.193221 16 H 0.193222 17 P 0.725241 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068693 5 C 0.068691 9 C 0.068682 13 C 0.068694 17 P 0.725241 APT charges: 1 1 C -0.269944 2 H 0.068871 3 H 0.068865 4 H 0.068862 5 C -0.269943 6 H 0.068865 7 H 0.068867 8 H 0.068867 9 C -0.269920 10 H 0.068863 11 H 0.068860 12 H 0.068847 13 C -0.269961 14 H 0.068884 15 H 0.068867 16 H 0.068864 17 P 1.253386 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063347 5 C -0.063344 9 C -0.063350 13 C -0.063346 17 P 1.253386 Electronic spatial extent (au): = 602.9069 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2655 YY= -31.2660 ZZ= -31.2665 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0005 YY= 0.0000 ZZ= -0.0005 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7981 YYY= 0.3308 ZZZ= 2.2512 XYY= 1.5209 XXY= -0.2176 XXZ= -1.0251 XZZ= 0.2760 YZZ= -0.1133 YYZ= -1.2281 XYZ= 0.0447 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.7199 YYYY= -234.8888 ZZZZ= -231.1428 XXXY= 0.0450 XXXZ= 4.6971 YYYX= 0.3451 YYYZ= -0.6159 ZZZX= 0.9939 ZZZY= -0.3065 XXYY= -79.0458 XXZZ= -82.7789 YYZZ= -81.5986 XXYZ= 0.9230 YYXZ= -5.6909 ZZXY= -0.3905 N-N= 2.627266198310D+02 E-N=-1.693671756499D+03 KE= 4.978567397457D+02 Exact polarizability: 60.503 0.000 60.501 0.000 0.000 60.501 Approx polarizability: 83.268 0.000 83.266 0.000 0.000 83.265 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 --- -12.7317 -10.4019 -8.4524 -0.0008 0.0024 0.0028 Low frequencies --- 155.4375 190.8681 191.4042 Diagonal vibrational polarizability: 3.5421843 3.5408092 3.5404663 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 -- 155.4368 190.8681 191.4035 Red. masses -- 1.0078 1.0255 1.0256 Frc consts -- 0.0143 0.0220 0.0221 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 2 1 0.26 -0.13 -0.02 0.43 -0.23 -0.03 -0.06 0.00 -0.02 3 1 -0.18 0.00 -0.23 -0.30 -0.01 -0.39 0.03 0.00 0.01 4 1 -0.08 0.14 0.25 -0.13 0.22 0.41 0.01 -0.02 -0.07 5 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.01 6 1 0.06 0.15 -0.23 -0.05 -0.11 0.12 -0.08 -0.21 0.33 7 1 0.18 0.00 0.22 -0.13 0.00 -0.16 -0.25 -0.01 -0.27 8 1 -0.24 -0.15 0.01 0.12 0.10 -0.02 0.32 0.19 0.00 9 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.02 0.00 10 1 0.24 0.16 -0.01 -0.16 -0.13 0.02 0.01 0.03 -0.01 11 1 -0.25 0.13 0.02 0.22 -0.11 -0.02 0.01 0.03 0.02 12 1 0.01 -0.29 -0.01 0.01 0.21 -0.01 0.01 0.02 -0.01 13 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 -0.01 0.01 14 1 -0.01 0.29 0.01 -0.02 -0.09 0.02 -0.03 0.41 0.02 15 1 0.08 -0.13 -0.24 -0.04 0.06 0.11 0.12 -0.21 -0.35 16 1 -0.06 -0.15 0.24 0.03 0.07 -0.05 -0.09 -0.24 0.36 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 -- 191.9623 220.7364 221.0683 Red. masses -- 1.0255 2.3339 2.3344 Frc consts -- 0.0223 0.0670 0.0672 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.04 0.05 0.16 0.15 -0.08 -0.01 2 1 -0.02 0.01 0.00 0.12 0.21 0.16 0.22 -0.12 -0.02 3 1 0.07 0.00 0.04 0.02 -0.01 0.26 0.27 0.02 -0.07 4 1 0.04 -0.05 -0.04 0.01 -0.01 0.26 0.15 -0.24 0.03 5 6 -0.01 -0.01 0.01 -0.15 -0.05 -0.08 0.04 0.09 -0.14 6 1 0.04 0.12 -0.21 -0.12 -0.21 -0.17 0.05 0.13 -0.19 7 1 0.14 0.00 0.23 -0.25 -0.01 -0.08 0.12 0.01 -0.26 8 1 -0.24 -0.17 0.02 -0.25 -0.01 -0.07 -0.01 0.25 -0.14 9 6 -0.01 0.00 0.00 0.08 0.16 0.00 -0.15 0.08 0.01 10 1 -0.39 -0.24 0.01 0.10 0.21 -0.09 -0.22 0.11 -0.13 11 1 0.38 -0.20 -0.03 0.12 0.21 0.17 -0.22 0.11 0.01 12 1 -0.04 0.45 0.02 0.10 0.23 -0.08 -0.20 0.11 0.16 13 6 0.00 0.02 -0.01 0.03 -0.15 -0.09 -0.04 -0.09 0.14 14 1 0.00 0.26 0.00 0.12 -0.21 -0.09 -0.20 -0.13 0.16 15 1 0.05 -0.09 -0.22 0.13 -0.20 -0.10 0.09 -0.12 0.24 16 1 -0.04 -0.10 0.19 -0.12 -0.21 -0.17 -0.05 -0.13 0.20 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 -- 268.5412 268.8844 269.1192 Red. masses -- 2.4707 2.4714 2.4716 Frc consts -- 0.1050 0.1053 0.1055 IR Inten -- 1.7679 1.7694 1.7690 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 0.11 -0.11 0.02 0.10 -0.04 -0.14 -0.02 2 1 0.25 0.12 0.11 -0.12 0.19 0.10 -0.08 -0.26 -0.03 3 1 0.19 -0.01 0.17 -0.27 -0.14 0.23 0.01 -0.06 -0.11 4 1 0.06 -0.26 0.26 -0.12 0.17 0.12 -0.02 -0.14 -0.08 5 6 0.11 0.04 0.09 0.08 -0.10 -0.06 0.05 0.10 -0.10 6 1 0.06 0.26 0.26 0.08 -0.07 -0.05 0.06 0.20 -0.15 7 1 0.23 -0.01 0.13 0.10 -0.11 -0.07 0.21 -0.05 -0.28 8 1 0.28 -0.09 0.08 0.09 -0.09 -0.06 0.00 0.32 -0.10 9 6 0.11 0.02 -0.09 -0.07 0.13 -0.04 0.08 0.07 0.10 10 1 0.20 0.04 -0.02 -0.13 0.22 -0.29 0.12 0.13 0.05 11 1 0.20 0.04 0.04 -0.10 0.21 0.12 0.14 0.12 0.28 12 1 0.18 0.05 -0.31 -0.10 0.22 0.07 0.12 0.13 -0.04 13 6 -0.14 0.01 0.01 0.01 0.13 0.07 0.00 0.07 -0.13 14 1 -0.23 0.02 0.01 -0.12 0.22 0.09 0.24 0.14 -0.15 15 1 -0.13 0.02 0.05 -0.15 0.21 0.08 -0.20 0.11 -0.28 16 1 -0.08 0.02 0.06 0.25 0.22 0.19 0.02 0.13 -0.21 17 15 -0.10 -0.02 -0.07 0.05 -0.11 -0.05 -0.06 -0.07 0.10 10 11 12 A A A Frequencies -- 615.0521 755.3575 755.4642 Red. masses -- 3.9090 3.5710 3.5737 Frc consts -- 0.8712 1.2004 1.2017 IR Inten -- 0.0000 4.1781 4.1914 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.22 -0.09 0.03 0.14 -0.08 -0.01 -0.08 -0.02 2 1 0.10 0.21 -0.09 0.19 0.26 -0.09 0.03 0.18 -0.01 3 1 0.10 0.21 -0.08 0.16 0.20 -0.03 -0.14 -0.25 0.16 4 1 0.11 0.21 -0.08 0.00 -0.08 0.06 -0.04 0.02 0.08 5 6 0.13 -0.20 -0.10 -0.03 -0.04 -0.03 -0.12 0.21 0.07 6 1 0.13 -0.19 -0.09 -0.08 0.22 0.12 -0.15 0.20 0.16 7 1 0.12 -0.20 -0.09 0.16 -0.13 -0.03 -0.19 0.30 0.19 8 1 0.12 -0.19 -0.10 0.15 -0.09 -0.04 -0.05 0.05 0.06 9 6 0.02 -0.01 0.26 -0.04 -0.02 0.13 0.04 -0.02 0.26 10 1 0.01 0.00 0.25 0.09 0.03 0.19 -0.03 0.01 0.11 11 1 0.01 -0.01 0.25 0.09 0.00 0.31 -0.03 0.02 0.30 12 1 0.02 -0.01 0.25 0.04 0.03 -0.13 0.00 0.02 0.40 13 6 -0.25 -0.01 -0.07 0.30 0.00 0.08 -0.03 -0.02 -0.06 14 1 -0.24 -0.01 -0.07 0.29 0.04 0.09 -0.32 0.02 -0.04 15 1 -0.24 -0.01 -0.07 0.25 0.03 0.08 -0.03 0.03 0.08 16 1 -0.24 -0.01 -0.07 0.38 0.03 0.11 0.15 0.01 0.12 17 15 0.00 0.00 0.00 -0.16 -0.05 -0.06 0.07 -0.06 -0.15 13 14 15 A A A Frequencies -- 755.4715 821.2347 821.4625 Red. masses -- 3.5735 1.1710 1.1709 Frc consts -- 1.2016 0.4653 0.4655 IR Inten -- 4.1876 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.22 -0.09 0.06 -0.02 0.03 0.01 -0.02 -0.04 2 1 0.05 0.22 -0.09 -0.25 -0.16 0.04 0.06 0.24 -0.03 3 1 0.04 0.16 -0.08 -0.21 -0.15 -0.04 -0.11 -0.18 0.15 4 1 0.15 0.38 -0.15 0.10 0.40 -0.20 -0.03 0.06 0.09 5 6 -0.11 0.14 0.11 -0.04 -0.02 0.00 -0.05 -0.03 -0.02 6 1 -0.09 0.20 0.02 -0.06 0.22 0.07 -0.11 0.33 0.16 7 1 0.00 0.03 -0.04 0.16 -0.13 -0.05 0.22 -0.16 -0.03 8 1 -0.17 0.34 0.12 0.09 0.03 -0.01 0.19 -0.03 -0.03 9 6 0.00 -0.04 -0.14 -0.04 -0.03 0.00 0.06 0.01 0.00 10 1 -0.02 0.06 -0.38 0.08 0.06 -0.04 -0.14 -0.05 -0.12 11 1 -0.02 0.06 0.07 0.08 0.02 0.25 -0.14 0.01 -0.23 12 1 -0.02 0.09 -0.12 0.03 0.08 -0.22 -0.05 -0.03 0.37 13 6 -0.07 -0.05 0.00 0.01 0.07 -0.03 -0.02 0.03 0.06 14 1 0.05 0.09 -0.01 -0.22 -0.17 -0.02 0.38 -0.07 0.02 15 1 -0.33 0.04 -0.11 0.42 -0.07 0.17 0.05 -0.08 -0.14 16 1 0.11 0.07 -0.02 -0.24 -0.13 0.04 -0.33 -0.04 -0.21 17 15 0.02 -0.16 0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 821.5834 971.6602 971.6937 Red. masses -- 1.1710 1.3007 1.3006 Frc consts -- 0.4657 0.7236 0.7235 IR Inten -- 0.0000 0.0000 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.05 0.00 0.03 0.08 -0.07 0.03 -0.01 2 1 0.06 0.30 -0.03 -0.13 -0.34 0.07 0.16 0.02 -0.03 3 1 -0.14 -0.24 0.19 0.07 0.19 -0.19 0.20 0.21 -0.04 4 1 -0.03 0.09 0.10 0.06 0.03 -0.16 -0.09 -0.34 0.11 5 6 0.00 -0.03 0.07 -0.07 -0.04 -0.02 0.00 -0.04 0.07 6 1 0.07 0.00 -0.19 -0.12 0.32 0.14 0.06 0.00 -0.15 7 1 0.12 -0.21 -0.26 0.21 -0.18 -0.04 0.10 -0.19 -0.20 8 1 -0.19 0.39 0.08 0.17 -0.02 -0.03 -0.16 0.32 0.08 9 6 -0.03 0.07 0.00 0.05 0.06 0.00 0.06 -0.05 -0.01 10 1 0.05 -0.11 0.43 -0.10 -0.09 0.11 -0.09 0.03 -0.35 11 1 0.07 -0.11 -0.30 -0.08 -0.03 -0.36 -0.11 0.07 0.09 12 1 0.03 -0.16 -0.15 -0.02 -0.11 0.26 -0.03 0.09 0.28 13 6 0.01 -0.01 -0.02 0.02 -0.06 -0.06 0.01 0.06 -0.06 14 1 -0.15 0.02 -0.01 -0.26 0.09 -0.03 -0.27 -0.11 -0.04 15 1 0.02 0.02 0.06 -0.14 0.07 0.08 0.33 -0.02 0.16 16 1 0.09 0.00 0.08 0.33 0.05 0.16 -0.11 -0.09 0.08 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 -- 1012.9687 1013.0256 1013.0418 Red. masses -- 1.5966 1.5964 1.5965 Frc consts -- 0.9653 0.9653 0.9653 IR Inten -- 77.7518 77.7496 77.7426 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 0.02 -0.03 0.00 0.05 0.02 0.04 0.08 2 1 -0.22 -0.02 0.04 -0.05 -0.25 0.05 -0.14 -0.32 0.07 3 1 -0.25 -0.24 0.03 0.06 0.13 -0.11 0.04 0.19 -0.21 4 1 0.10 0.38 -0.12 0.01 -0.11 -0.07 0.09 0.08 -0.20 5 6 0.06 -0.02 0.04 -0.05 -0.05 0.07 0.05 0.04 0.05 6 1 0.12 -0.22 -0.19 -0.01 0.21 -0.09 0.11 -0.24 -0.14 7 1 -0.07 -0.03 -0.12 0.21 -0.28 -0.22 -0.18 0.12 -0.03 8 1 -0.17 0.14 0.05 -0.05 0.33 0.07 -0.22 0.13 0.06 9 6 0.08 -0.06 0.00 -0.06 -0.04 0.03 0.03 0.07 0.02 10 1 -0.11 0.02 -0.37 0.12 0.07 0.02 -0.07 -0.10 0.24 11 1 -0.16 0.09 0.09 0.10 0.01 0.31 -0.02 -0.04 -0.30 12 1 -0.04 0.11 0.35 0.02 0.08 -0.22 -0.01 -0.15 0.16 13 6 0.03 -0.06 0.01 -0.03 -0.04 0.08 0.00 0.07 0.06 14 1 0.06 0.12 0.01 0.36 0.09 0.05 0.26 -0.13 0.03 15 1 -0.19 0.04 -0.02 -0.31 -0.02 -0.22 0.22 -0.09 -0.07 16 1 0.26 0.08 0.04 -0.02 0.09 -0.17 -0.33 -0.05 -0.14 17 15 -0.08 0.05 -0.02 0.05 0.04 -0.07 -0.03 -0.07 -0.06 22 23 24 A A A Frequencies -- 1360.2411 1360.4541 1360.5165 Red. masses -- 1.2069 1.2067 1.2066 Frc consts -- 1.3157 1.3159 1.3159 IR Inten -- 21.1825 21.1523 21.1451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.01 0.00 -0.02 0.00 -0.04 -0.09 0.04 2 1 0.11 0.18 0.01 0.01 0.06 0.00 0.20 0.39 0.03 3 1 0.15 0.12 -0.09 0.05 0.03 -0.03 0.27 0.25 -0.24 4 1 0.00 0.19 -0.10 0.00 0.07 -0.01 0.02 0.38 -0.21 5 6 0.00 0.00 0.00 0.06 -0.09 -0.04 0.01 -0.02 -0.01 6 1 -0.01 0.00 0.00 -0.06 0.40 0.26 -0.01 0.11 0.04 7 1 0.01 0.00 0.02 -0.33 0.23 0.26 -0.09 0.05 0.06 8 1 0.01 0.02 0.00 -0.27 0.40 -0.01 -0.05 0.10 0.00 9 6 -0.01 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.08 10 1 0.08 -0.08 0.23 0.07 -0.09 0.22 -0.08 0.13 -0.31 11 1 0.07 0.07 0.23 0.04 0.09 0.23 -0.09 -0.12 -0.31 12 1 -0.09 0.00 0.24 -0.08 0.01 0.23 0.11 0.03 -0.32 13 6 -0.10 -0.01 -0.03 0.04 0.00 0.01 0.00 0.00 0.00 14 1 0.46 0.03 -0.06 -0.17 0.01 0.02 -0.02 0.02 0.01 15 1 0.39 -0.14 0.21 -0.15 0.06 -0.05 -0.01 0.00 -0.01 16 1 0.38 0.17 0.21 -0.14 -0.07 -0.07 -0.01 0.00 -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 -- 1388.0466 1453.4536 1453.5731 Red. masses -- 1.1846 1.0491 1.0491 Frc consts -- 1.3447 1.3058 1.3060 IR Inten -- 0.0002 0.0001 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.02 0.00 0.01 0.03 -0.03 0.01 -0.01 2 1 -0.13 -0.25 -0.02 0.16 0.12 0.02 0.34 -0.25 -0.03 3 1 -0.18 -0.16 0.15 -0.25 -0.07 -0.14 0.10 -0.08 0.34 4 1 -0.01 -0.25 0.14 0.09 -0.21 -0.27 0.02 0.15 -0.19 5 6 0.03 -0.05 -0.02 0.02 0.01 0.00 0.02 0.02 0.00 6 1 -0.03 0.24 0.15 -0.04 0.03 0.19 -0.05 0.02 0.23 7 1 -0.20 0.14 0.16 0.00 -0.06 -0.18 0.01 -0.07 -0.21 8 1 -0.16 0.24 0.00 -0.24 -0.16 0.01 -0.29 -0.18 0.01 9 6 0.00 0.00 0.06 -0.03 -0.02 0.00 0.01 0.01 0.00 10 1 -0.08 0.10 -0.26 0.34 0.22 -0.02 -0.13 -0.09 0.01 11 1 -0.07 -0.09 -0.26 0.14 -0.16 -0.17 -0.07 0.07 0.07 12 1 0.10 0.01 -0.27 -0.08 0.19 0.17 0.03 -0.06 -0.07 13 6 -0.06 0.00 -0.02 0.01 -0.01 -0.03 0.00 -0.04 0.01 14 1 0.28 0.02 -0.04 0.18 0.10 -0.03 -0.10 0.41 0.02 15 1 0.24 -0.09 0.12 -0.14 0.18 0.28 0.16 -0.04 0.17 16 1 0.23 0.11 0.13 -0.16 -0.20 0.16 -0.04 0.12 -0.34 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1453.6431 1461.0325 1461.1145 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3061 1.3121 1.3123 IR Inten -- 0.0002 0.0002 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.03 -0.01 0.01 2 1 -0.15 -0.05 -0.01 -0.19 -0.10 -0.01 -0.27 0.21 0.03 3 1 0.16 0.06 0.05 0.24 0.08 0.11 -0.09 0.06 -0.28 4 1 -0.07 0.13 0.21 -0.09 0.19 0.28 -0.02 -0.13 0.15 5 6 0.01 -0.01 0.03 0.02 0.01 0.00 0.00 0.01 -0.03 6 1 0.07 0.30 -0.25 -0.04 0.09 0.19 -0.07 -0.23 0.24 7 1 -0.32 0.04 -0.24 -0.05 -0.07 -0.26 0.26 -0.05 0.14 8 1 0.12 -0.19 0.02 -0.28 -0.22 0.02 -0.16 0.12 -0.01 9 6 -0.02 0.03 0.00 -0.02 -0.02 0.00 -0.02 0.02 0.00 10 1 -0.07 0.09 -0.20 0.31 0.18 0.02 0.00 0.11 -0.17 11 1 0.37 -0.13 0.08 0.06 -0.12 -0.17 0.32 -0.13 0.03 12 1 -0.02 -0.39 0.09 -0.07 0.23 0.14 -0.03 -0.28 0.11 13 6 0.01 -0.01 -0.02 -0.01 0.02 0.02 0.00 -0.02 0.02 14 1 0.10 0.15 -0.02 -0.13 -0.24 0.02 -0.14 0.27 0.03 15 1 -0.06 0.12 0.22 0.06 -0.15 -0.31 0.17 -0.10 0.03 16 1 -0.12 -0.11 0.04 0.17 0.13 -0.01 0.02 0.16 -0.31 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 -- 1480.6080 1480.6657 1480.7673 Red. masses -- 1.0410 1.0411 1.0410 Frc consts -- 1.3446 1.3447 1.3449 IR Inten -- 25.6302 25.6373 25.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.03 0.01 -0.01 0.01 -0.01 -0.02 2 1 -0.20 -0.08 -0.01 0.28 -0.28 -0.03 -0.20 -0.05 0.00 3 1 0.24 0.10 0.07 0.15 -0.07 0.36 0.15 0.07 0.02 4 1 -0.09 0.19 0.28 0.00 0.20 -0.13 -0.07 0.10 0.24 5 6 0.00 0.02 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 0.00 6 1 -0.08 -0.22 0.32 0.00 -0.22 -0.04 0.05 -0.03 -0.20 7 1 0.27 -0.09 0.05 0.18 0.04 0.33 -0.02 0.06 0.15 8 1 -0.26 0.05 0.00 0.15 0.29 -0.02 0.24 0.12 -0.01 9 6 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 -0.03 0.00 10 1 -0.16 -0.11 0.02 0.19 0.21 -0.15 0.28 0.08 0.15 11 1 -0.11 0.09 0.07 0.32 -0.20 -0.09 -0.19 -0.01 -0.19 12 1 0.05 -0.05 -0.12 -0.07 -0.11 0.19 -0.03 0.42 0.04 13 6 0.01 0.00 -0.03 0.01 0.01 0.00 0.00 -0.03 0.00 14 1 0.24 -0.04 -0.04 0.01 -0.10 0.00 0.01 0.42 0.01 15 1 -0.21 0.21 0.23 -0.06 0.02 -0.04 0.08 0.06 0.30 16 1 -0.16 -0.25 0.28 0.00 -0.04 0.08 -0.15 0.00 -0.23 17 15 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3063.7096 3063.7715 3063.8377 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7131 5.7133 5.7136 IR Inten -- 4.8814 4.8836 4.8809 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.03 -0.01 0.47 -0.01 0.00 -0.17 0.00 0.00 0.03 3 1 0.24 -0.37 -0.18 -0.09 0.13 0.07 0.02 -0.03 -0.02 4 1 -0.46 -0.02 -0.13 0.16 0.01 0.05 -0.04 0.00 -0.01 5 6 -0.01 0.02 0.01 -0.01 0.02 0.01 0.01 -0.01 0.00 6 1 0.30 0.02 0.09 0.35 0.02 0.10 -0.13 -0.01 -0.04 7 1 -0.13 -0.26 0.11 -0.16 -0.32 0.13 0.05 0.11 -0.04 8 1 -0.02 0.01 -0.31 -0.02 0.01 -0.37 0.01 0.00 0.12 9 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 10 1 -0.04 0.07 0.03 0.06 -0.10 -0.05 -0.23 0.37 0.18 11 1 -0.03 -0.07 0.03 0.06 0.11 -0.04 -0.19 -0.40 0.16 12 1 0.08 0.00 0.02 -0.14 -0.01 -0.04 0.45 0.02 0.12 13 6 0.01 0.00 0.00 -0.03 0.00 -0.01 -0.02 0.00 -0.01 14 1 0.00 0.00 -0.07 0.02 -0.01 0.39 0.02 -0.01 0.30 15 1 -0.02 -0.05 0.02 0.15 0.33 -0.13 0.12 0.26 -0.11 16 1 -0.03 0.05 0.03 0.18 -0.30 -0.15 0.15 -0.24 -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 -- 3065.8615 3157.1072 3157.1622 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7223 6.4938 6.4941 IR Inten -- 0.0027 0.0008 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.04 -0.01 0.03 0.02 -0.03 -0.04 2 1 0.02 0.00 0.28 -0.01 0.01 -0.30 0.02 -0.01 0.33 3 1 0.14 -0.22 -0.11 -0.06 0.11 0.06 -0.21 0.33 0.16 4 1 -0.27 -0.01 -0.08 -0.42 -0.02 -0.12 -0.09 -0.01 -0.03 5 6 0.01 -0.02 -0.01 -0.02 0.01 -0.05 0.03 0.03 -0.01 6 1 -0.27 -0.01 -0.08 0.29 0.01 0.07 -0.28 -0.01 -0.08 7 1 0.12 0.24 -0.10 -0.06 -0.12 0.04 -0.14 -0.30 0.12 8 1 0.02 -0.01 0.28 0.02 -0.01 0.44 0.01 0.00 0.07 9 6 0.00 0.00 0.02 -0.02 0.04 0.00 -0.04 -0.02 0.00 10 1 0.14 -0.23 -0.11 0.17 -0.27 -0.14 0.03 -0.07 -0.03 11 1 0.12 0.25 -0.10 -0.10 -0.19 0.08 0.11 0.25 -0.10 12 1 -0.28 -0.01 -0.08 0.12 0.01 0.04 0.36 0.01 0.11 13 6 -0.02 0.00 -0.01 0.00 -0.04 0.01 -0.01 0.02 0.04 14 1 0.02 -0.01 0.29 -0.01 0.00 -0.13 -0.03 0.01 -0.37 15 1 0.12 0.25 -0.10 0.15 0.30 -0.12 0.02 0.05 -0.01 16 1 0.14 -0.23 -0.11 -0.12 0.18 0.09 0.16 -0.26 -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 A A A Frequencies -- 3157.5881 3157.6277 3157.6878 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4841 6.4843 6.4844 IR Inten -- 0.0012 0.0011 0.0031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.02 0.04 0.02 0.01 0.04 2 1 -0.01 0.00 0.02 -0.02 0.01 -0.33 -0.02 0.01 -0.34 3 1 0.18 -0.30 -0.15 0.13 -0.21 -0.10 0.05 -0.07 -0.03 4 1 0.38 0.02 0.11 -0.06 0.00 -0.01 -0.24 -0.01 -0.06 5 6 0.04 0.03 -0.01 -0.01 0.02 -0.05 0.02 0.01 0.02 6 1 -0.36 -0.01 -0.11 0.18 0.01 0.04 -0.25 -0.01 -0.07 7 1 -0.17 -0.38 0.15 -0.11 -0.22 0.08 -0.03 -0.08 0.03 8 1 0.01 0.00 0.07 0.03 -0.01 0.44 -0.01 0.00 -0.17 9 6 0.00 0.00 0.00 0.01 -0.06 0.00 -0.05 -0.02 0.00 10 1 0.00 0.00 0.00 -0.25 0.39 0.20 0.06 -0.11 -0.05 11 1 0.00 0.00 0.00 0.17 0.33 -0.14 0.13 0.29 -0.12 12 1 0.00 0.00 0.00 -0.10 -0.01 -0.03 0.46 0.02 0.14 13 6 0.00 -0.05 0.01 0.00 0.03 0.01 0.01 0.00 -0.05 14 1 0.00 -0.01 -0.07 -0.01 0.01 -0.10 0.03 -0.01 0.47 15 1 0.19 0.37 -0.15 -0.06 -0.12 0.05 -0.10 -0.21 0.07 16 1 -0.19 0.29 0.15 0.12 -0.19 -0.09 -0.11 0.18 0.08 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 -- 3159.5058 3159.5602 3159.5763 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4966 6.4968 6.4969 IR Inten -- 3.7140 3.7171 3.7151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.03 -0.02 0.02 0.04 -0.01 0.01 0.02 2 1 0.01 -0.01 0.31 -0.02 0.01 -0.30 -0.01 0.01 -0.22 3 1 0.07 -0.13 -0.07 0.19 -0.31 -0.14 0.12 -0.18 -0.09 4 1 0.46 0.02 0.13 0.07 0.01 0.03 0.03 0.00 0.01 5 6 -0.04 -0.01 -0.04 0.02 0.01 0.00 -0.02 -0.03 0.04 6 1 0.43 0.02 0.12 -0.16 -0.01 -0.05 0.13 0.00 0.05 7 1 0.03 0.07 -0.04 -0.05 -0.11 0.05 0.19 0.40 -0.15 8 1 0.01 -0.01 0.35 0.00 0.00 -0.06 -0.02 0.00 -0.33 9 6 -0.05 0.01 0.00 -0.01 0.05 0.00 -0.03 -0.02 0.00 10 1 0.13 -0.22 -0.11 0.21 -0.33 -0.17 -0.01 0.01 0.01 11 1 0.05 0.11 -0.04 -0.15 -0.31 0.13 0.13 0.27 -0.11 12 1 0.40 0.02 0.12 0.06 0.01 0.02 0.28 0.01 0.08 13 6 0.00 0.01 -0.02 -0.01 0.05 0.03 -0.01 -0.02 0.05 14 1 0.01 0.00 0.16 -0.02 0.01 -0.21 -0.03 0.01 -0.44 15 1 -0.06 -0.12 0.05 -0.12 -0.23 0.10 0.16 0.33 -0.13 16 1 0.00 0.00 0.00 0.25 -0.38 -0.19 0.03 -0.05 -0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.16633 545.18182 545.19632 X 0.99999 -0.00416 0.00007 Y 0.00416 0.99998 0.00514 Z -0.00010 -0.00514 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15888 0.15887 0.15887 Rotational constants (GHZ): 3.31044 3.31035 3.31026 Zero-point vibrational energy 400887.4 (Joules/Mol) 95.81440 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.64 274.62 275.39 276.19 317.59 (Kelvin) 318.07 386.37 386.86 387.20 884.92 1086.79 1086.94 1086.95 1181.57 1181.90 1182.07 1398.00 1398.05 1457.43 1457.52 1457.54 1957.08 1957.39 1957.48 1997.09 2091.19 2091.36 2091.47 2102.10 2102.22 2130.26 2130.35 2130.49 4407.99 4408.08 4408.17 4411.09 4542.37 4542.45 4543.06 4543.12 4543.20 4545.82 4545.90 4545.92 Zero-point correction= 0.152690 (Hartree/Particle) Thermal correction to Energy= 0.161231 Thermal correction to Enthalpy= 0.162175 Thermal correction to Gibbs Free Energy= 0.121129 Sum of electronic and zero-point Energies= -500.674320 Sum of electronic and thermal Energies= -500.665778 Sum of electronic and thermal Enthalpies= -500.664834 Sum of electronic and thermal Free Energies= -500.705881 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.174 30.311 86.390 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.585 Vibrational 99.397 24.350 20.365 Vibration 1 0.620 1.897 2.605 Vibration 2 0.634 1.852 2.219 Vibration 3 0.634 1.852 2.214 Vibration 4 0.634 1.851 2.209 Vibration 5 0.647 1.810 1.953 Vibration 6 0.648 1.809 1.950 Vibration 7 0.673 1.731 1.606 Vibration 8 0.673 1.730 1.603 Vibration 9 0.674 1.730 1.602 Vibration 10 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot 0.192623D-55 -55.715293 -128.289203 Total V=0 0.328901D+15 14.517066 33.426779 Vib (Bot) 0.391334D-68 -68.407452 -157.513980 Vib (Bot) 1 0.130243D+01 0.114754 0.264231 Vib (Bot) 2 0.104825D+01 0.020464 0.047120 Vib (Bot) 3 0.104511D+01 0.019162 0.044123 Vib (Bot) 4 0.104186D+01 0.017807 0.041003 Vib (Bot) 5 0.895832D+00 -0.047774 -0.110003 Vib (Bot) 6 0.894362D+00 -0.048487 -0.111645 Vib (Bot) 7 0.720206D+00 -0.142543 -0.328218 Vib (Bot) 8 0.719161D+00 -0.143174 -0.329670 Vib (Bot) 9 0.718448D+00 -0.143605 -0.330662 Vib (Bot) 10 0.239010D+00 -0.621583 -1.431249 Vib (V=0) 0.668200D+02 1.824906 4.202002 Vib (V=0) 1 0.189511D+01 0.277634 0.639275 Vib (V=0) 2 0.166139D+01 0.220471 0.507654 Vib (V=0) 3 0.165856D+01 0.219731 0.505949 Vib (V=0) 4 0.165562D+01 0.218961 0.504177 Vib (V=0) 5 0.152592D+01 0.183532 0.422598 Vib (V=0) 6 0.152464D+01 0.183167 0.421757 Vib (V=0) 7 0.137675D+01 0.138856 0.319728 Vib (V=0) 8 0.137590D+01 0.138585 0.319105 Vib (V=0) 9 0.137531D+01 0.138401 0.318679 Vib (V=0) 10 0.105419D+01 0.022919 0.052772 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144098D+06 5.158658 11.878249 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040101 -0.000089802 0.000037054 2 1 0.000000060 -0.000017546 0.000014535 3 1 0.000007182 -0.000020446 0.000003013 4 1 0.000012874 -0.000012004 0.000006544 5 6 0.000049194 0.000083825 0.000041127 6 1 0.000017922 0.000015510 0.000002324 7 1 0.000006330 0.000017630 0.000005008 8 1 0.000006643 0.000011838 0.000011660 9 6 -0.000000407 0.000002920 -0.000089924 10 1 -0.000005258 -0.000006504 -0.000017923 11 1 -0.000003948 0.000004710 -0.000019189 12 1 0.000008494 0.000000933 -0.000020734 13 6 -0.000105919 0.000006457 0.000035137 14 1 -0.000010341 -0.000001940 0.000014436 15 1 -0.000023487 0.000007371 0.000005621 16 1 -0.000021240 -0.000004299 0.000004684 17 15 0.000021801 0.000001347 -0.000033372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105919 RMS 0.000031226 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 --- 0.00092 0.00145 0.00146 0.00147 0.00414 Eigenvalues --- 0.00415 0.00711 0.00712 0.00714 0.03867 Eigenvalues --- 0.03868 0.03869 0.03923 0.05230 0.05232 Eigenvalues --- 0.05233 0.06185 0.06186 0.09884 0.09885 Eigenvalues --- 0.09886 0.10169 0.10170 0.10171 0.11144 Eigenvalues --- 0.11145 0.15987 0.15990 0.15990 0.20350 Eigenvalues --- 0.35763 0.35764 0.35767 0.56686 0.65028 Eigenvalues --- 0.65031 0.65035 0.72721 0.72723 0.72725 Eigenvalues --- 0.83520 0.83523 0.83525 0.86513 0.86515 Angle between quadratic step and forces= 70.05 degrees. Linear search not attempted -- first point. TrRot= 0.000025 0.000008 -0.000048 -0.000005 0.000014 -0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.40784 0.00004 0.00000 0.00010 0.00011 1.40795 Y1 -2.90580 -0.00009 0.00000 -0.00061 -0.00062 -2.90642 Z1 1.16235 0.00004 0.00000 0.00036 0.00029 1.16264 X2 1.29556 0.00000 0.00000 -0.00344 -0.00339 1.29217 Y2 -2.96701 -0.00002 0.00000 -0.00207 -0.00208 -2.96909 Z2 3.22438 0.00001 0.00000 0.00016 0.00010 3.22448 X3 0.40311 0.00001 0.00000 0.00231 0.00230 0.40541 Y3 -4.53503 -0.00002 0.00000 -0.00072 -0.00072 -4.53574 Z3 0.38487 0.00000 0.00000 -0.00235 -0.00241 0.38247 X4 3.39143 0.00001 0.00000 0.00116 0.00116 3.39259 Y4 -3.00390 -0.00001 0.00000 0.00072 0.00070 -3.00320 Z4 0.59307 0.00001 0.00000 0.00374 0.00364 0.59671 X5 1.68231 0.00005 0.00000 0.00048 0.00055 1.68285 Y5 2.68953 0.00008 0.00000 0.00062 0.00061 2.69014 Z5 1.30882 0.00004 0.00000 0.00005 -0.00002 1.30880 X6 3.66825 0.00002 0.00000 0.00044 0.00050 3.66875 Y6 2.62058 0.00002 0.00000 0.00110 0.00108 2.62166 Z6 0.74351 0.00000 0.00000 -0.00027 -0.00037 0.74314 X7 0.84621 0.00001 0.00000 0.00012 0.00020 0.84641 Y7 4.44756 0.00002 0.00000 0.00068 0.00068 4.44824 Z7 0.61699 0.00001 0.00000 0.00055 0.00049 0.61748 X8 1.56806 0.00001 0.00000 0.00083 0.00093 1.56899 Y8 2.65589 0.00001 0.00000 0.00029 0.00028 2.65617 Z8 3.37138 0.00001 0.00000 0.00009 0.00002 3.37140 X9 0.20378 0.00000 0.00000 -0.00011 -0.00013 0.20365 Y9 0.07966 0.00000 0.00000 -0.00014 -0.00013 0.07953 Z9 -3.42467 -0.00009 0.00000 -0.00094 -0.00099 -3.42566 X10 -0.80455 -0.00001 0.00000 -0.00018 -0.00023 -0.80478 Y10 -1.53484 -0.00001 0.00000 -0.00022 -0.00020 -1.53505 Z10 -4.22775 -0.00002 0.00000 -0.00077 -0.00080 -4.22856 X11 -0.64080 0.00000 0.00000 -0.00025 -0.00026 -0.64106 Y11 1.82421 0.00000 0.00000 -0.00021 -0.00020 1.82402 Z11 -4.13989 -0.00002 0.00000 -0.00105 -0.00109 -4.14097 X12 2.18220 0.00001 0.00000 -0.00016 -0.00020 2.18200 Y12 -0.00137 0.00000 0.00000 -0.00012 -0.00013 -0.00150 Z12 -4.01426 -0.00002 0.00000 -0.00127 -0.00135 -4.01560 X13 -3.29386 -0.00011 0.00000 -0.00046 -0.00042 -3.29428 Y13 0.13661 0.00001 0.00000 0.00015 0.00019 0.13679 Z13 0.95340 0.00004 0.00000 0.00050 0.00050 0.95390 X14 -3.43306 -0.00001 0.00000 0.00013 0.00020 -3.43287 Y14 0.08898 0.00000 0.00000 -0.00022 -0.00018 0.08880 Z14 3.01413 0.00001 0.00000 0.00057 0.00057 3.01471 X15 -4.15541 -0.00002 0.00000 -0.00072 -0.00068 -4.15609 Y15 1.88196 0.00001 0.00000 0.00029 0.00033 1.88230 Z15 0.26074 0.00001 0.00000 0.00109 0.00111 0.26185 X16 -4.32051 -0.00002 0.00000 -0.00082 -0.00080 -4.32131 Y16 -1.47700 0.00000 0.00000 0.00029 0.00033 -1.47667 Z16 0.17199 0.00000 0.00000 0.00060 0.00062 0.17261 X17 -0.00006 0.00002 0.00000 0.00014 0.00017 0.00011 Y17 0.00000 0.00000 0.00000 0.00004 0.00005 0.00005 Z17 0.00009 -0.00003 0.00000 -0.00027 -0.00032 -0.00022 Item Value Threshold Converged? 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NOT FOR MYSELF, WHO WILL BE? BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 16 minutes 53.8 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Dec 13 12:52:17 2014.