Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102612/Gau-31761.inp" -scrdir="/home/scan-user-1/run/102612/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31762. 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 19-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8307123.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; ------------------------------ PCH44 6-31G Frequency Analysis ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.49928 -0.07117 -1.02291 H 2.38636 -0.07768 -0.38389 H 1.49228 -0.97924 -1.63173 H 1.54199 0.79958 -1.68264 C 0.02445 1.51233 1.00572 H 0.05965 2.39116 0.35633 H -0.87528 1.56276 1.62477 H 0.90404 1.51386 1.65504 C -1.46534 0.01026 -1.07327 H -1.48745 -0.89734 -1.68242 H -2.37261 0.05291 -0.46472 H -1.43789 0.88149 -1.7332 C -0.0584 -1.45143 1.09049 H -0.07333 -2.3665 0.49241 H 0.82076 -1.46496 1.74025 H -0.95856 -1.41614 1.70997 P 0. 0.00001 -0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499282 -0.071172 -1.022907 2 1 0 2.386357 -0.077682 -0.383893 3 1 0 1.492280 -0.979237 -1.631725 4 1 0 1.541990 0.799581 -1.682643 5 6 0 0.024453 1.512327 1.005716 6 1 0 0.059652 2.391157 0.356333 7 1 0 -0.875278 1.562758 1.624769 8 1 0 0.904038 1.513858 1.655036 9 6 0 -1.465343 0.010259 -1.073275 10 1 0 -1.487451 -0.897338 -1.682424 11 1 0 -2.372605 0.052909 -0.464719 12 1 0 -1.437888 0.881489 -1.733197 13 6 0 -0.058398 -1.451426 1.090488 14 1 0 -0.073331 -2.366499 0.492408 15 1 0 0.820756 -1.464962 1.740249 16 1 0 -0.958557 -1.416137 1.709972 17 15 0 0.000004 0.000012 -0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093290 0.000000 3 H 1.093293 1.780242 0.000000 4 H 1.093292 1.780252 1.780241 0.000000 5 C 2.966126 3.168238 3.913886 3.168312 0.000000 6 H 3.168265 3.472270 4.167056 2.981252 1.093288 7 H 3.913879 4.167017 4.761494 4.167085 1.093291 8 H 3.168283 2.981191 4.167055 3.472359 1.093293 9 C 2.966171 3.913895 3.168360 3.168345 2.966126 10 H 3.168294 4.167062 2.981287 3.472326 3.913877 11 H 3.913883 4.761440 4.167081 4.167123 3.168275 12 H 3.168445 4.167191 3.472533 2.981432 3.168287 13 C 2.966127 3.168249 3.168282 3.913889 2.966122 14 H 3.168251 3.472269 2.981204 4.167034 3.913865 15 H 3.168293 2.981213 3.472331 4.167076 3.168262 16 H 3.913890 4.167035 4.167064 4.761510 3.168310 17 P 1.816370 2.418279 2.418321 2.418316 1.816370 6 7 8 9 10 6 H 0.000000 7 H 1.780244 0.000000 8 H 1.780245 1.780245 0.000000 9 C 3.168290 3.168260 3.913880 0.000000 10 H 4.167044 4.167056 4.761483 1.093290 0.000000 11 H 3.472377 2.981207 4.167028 1.093290 1.780245 12 H 2.981251 3.472261 4.167089 1.093294 1.780242 13 C 3.913868 3.168289 3.168266 2.966123 3.168319 14 H 4.761459 4.167064 4.167028 3.168286 2.981286 15 H 4.167032 3.472313 2.981202 3.913878 4.167098 16 H 4.167082 2.981277 3.472341 3.168265 3.472353 17 P 2.418289 2.418312 2.418309 1.816376 2.418314 11 12 13 14 15 11 H 0.000000 12 H 1.780246 0.000000 13 C 3.168161 3.913909 0.000000 14 H 3.472217 4.167104 1.093289 0.000000 15 H 4.166938 4.761526 1.093291 1.780244 0.000000 16 H 2.981092 4.167044 1.093294 1.780246 1.780240 17 P 2.418267 2.418354 1.816395 2.418313 2.418330 16 17 16 H 0.000000 17 P 2.418344 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 1.499003 -0.075738 -1.022988 2 1 0 2.386327 -0.076637 -0.384288 3 1 0 1.493147 -0.987860 -1.625723 4 1 0 1.540144 0.790651 -1.688543 5 6 0 0.022542 1.519048 0.995580 6 1 0 0.056165 2.393572 0.340327 7 1 0 -0.877032 1.572254 1.614630 8 1 0 0.902368 1.526247 1.644536 9 6 0 -1.465761 0.000872 -1.072753 10 1 0 -1.486723 -0.910807 -1.675816 11 1 0 -2.372857 0.046216 -0.464145 12 1 0 -1.439873 0.867714 -1.738491 13 6 0 -0.055789 -1.444194 1.100183 14 1 0 -0.069561 -2.363264 0.508236 15 1 0 0.823629 -1.452059 1.749680 16 1 0 -0.955767 -1.406128 1.719765 17 15 0 0.000004 0.000012 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090692 3.3090181 3.3089998 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 262.6808013263 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= 3.40D-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) = -500.827009719 A.U. after 11 cycles NFock= 11 Conv=0.91D-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 0.10546188D+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= 3.88D+01 2.34D+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 3.29D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.06D-03 1.99D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.77D-06 5.37D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.27D-09 1.20D-05. 10 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.95D-12 4.44D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.48D-15 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 268 with 54 vectors. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (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 -- -77.34285 -10.37611 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89085 -0.73300 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60226 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53929 -0.53928 Alpha virt. eigenvalues -- -0.11004 -0.11004 -0.11003 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19723 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43579 0.43579 0.43580 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46739 0.47405 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57689 0.57690 0.57691 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71621 0.71621 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81615 0.81616 1.09568 Alpha virt. eigenvalues -- 1.09570 1.09572 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23841 1.30724 1.30724 1.50576 1.50578 Alpha virt. eigenvalues -- 1.50579 1.75111 1.85231 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87434 1.87434 1.88007 1.88007 Alpha virt. eigenvalues -- 1.88008 1.93273 1.93273 1.93273 1.96538 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14681 2.14681 2.14682 Alpha virt. eigenvalues -- 2.19108 2.19108 2.19109 2.19409 2.19409 Alpha virt. eigenvalues -- 2.41967 2.47510 2.47510 2.47510 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65367 2.65367 2.65367 2.67388 Alpha virt. eigenvalues -- 2.67389 2.67389 2.95829 3.00655 3.00655 Alpha virt. eigenvalues -- 3.00655 3.22460 3.22460 3.22460 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25159 3.25159 3.34972 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27343 4.27344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135739 0.377513 0.377514 0.377515 -0.032267 -0.001795 2 H 0.377513 0.484057 -0.016361 -0.016360 -0.001795 -0.000137 3 H 0.377514 -0.016361 0.484053 -0.016361 0.001668 0.000006 4 H 0.377515 -0.016360 -0.016361 0.484055 -0.001795 0.000785 5 C -0.032267 -0.001795 0.001668 -0.001795 5.135738 0.377515 6 H -0.001795 -0.000137 0.000006 0.000785 0.377515 0.484059 7 H 0.001668 0.000006 -0.000029 0.000006 0.377515 -0.016360 8 H -0.001795 0.000785 0.000006 -0.000137 0.377514 -0.016360 9 C -0.032266 0.001668 -0.001795 -0.001795 -0.032268 -0.001795 10 H -0.001795 0.000006 0.000785 -0.000137 0.001668 0.000006 11 H 0.001668 -0.000029 0.000006 0.000006 -0.001795 -0.000137 12 H -0.001794 0.000006 -0.000137 0.000785 -0.001795 0.000785 13 C -0.032267 -0.001795 -0.001795 0.001668 -0.032268 0.001668 14 H -0.001795 -0.000137 0.000785 0.000006 0.001668 -0.000029 15 H -0.001795 0.000785 -0.000137 0.000006 -0.001795 0.000006 16 H 0.001668 0.000006 0.000006 -0.000029 -0.001795 0.000006 17 P 0.345292 -0.021434 -0.021432 -0.021435 0.345290 -0.021435 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.032266 -0.001795 0.001668 -0.001794 2 H 0.000006 0.000785 0.001668 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 -0.001795 -0.000137 0.000006 0.000785 5 C 0.377515 0.377514 -0.032268 0.001668 -0.001795 -0.001795 6 H -0.016360 -0.016360 -0.001795 0.000006 -0.000137 0.000785 7 H 0.484056 -0.016361 -0.001795 0.000006 0.000785 -0.000137 8 H -0.016361 0.484057 0.001668 -0.000029 0.000006 0.000006 9 C -0.001795 0.001668 5.135746 0.377514 0.377513 0.377515 10 H 0.000006 -0.000029 0.377514 0.484053 -0.016360 -0.016360 11 H 0.000785 0.000006 0.377513 -0.016360 0.484060 -0.016361 12 H -0.000137 0.000006 0.377515 -0.016360 -0.016361 0.484051 13 C -0.001795 -0.001795 -0.032268 -0.001795 -0.001796 0.001668 14 H 0.000006 0.000006 -0.001795 0.000785 -0.000137 0.000006 15 H -0.000137 0.000785 0.001668 0.000006 0.000006 -0.000029 16 H 0.000785 -0.000137 -0.001795 -0.000137 0.000785 0.000006 17 P -0.021433 -0.021433 0.345291 -0.021433 -0.021434 -0.021433 13 14 15 16 17 1 C -0.032267 -0.001795 -0.001795 0.001668 0.345292 2 H -0.001795 -0.000137 0.000785 0.000006 -0.021434 3 H -0.001795 0.000785 -0.000137 0.000006 -0.021432 4 H 0.001668 0.000006 0.000006 -0.000029 -0.021435 5 C -0.032268 0.001668 -0.001795 -0.001795 0.345290 6 H 0.001668 -0.000029 0.000006 0.000006 -0.021435 7 H -0.001795 0.000006 -0.000137 0.000785 -0.021433 8 H -0.001795 0.000006 0.000785 -0.000137 -0.021433 9 C -0.032268 -0.001795 0.001668 -0.001795 0.345291 10 H -0.001795 0.000785 0.000006 -0.000137 -0.021433 11 H -0.001796 -0.000137 0.000006 0.000785 -0.021434 12 H 0.001668 0.000006 -0.000029 0.000006 -0.021433 13 C 5.135749 0.377514 0.377513 0.377514 0.345292 14 H 0.377514 0.484059 -0.016361 -0.016360 -0.021435 15 H 0.377513 -0.016361 0.484058 -0.016361 -0.021434 16 H 0.377514 -0.016360 -0.016361 0.484054 -0.021432 17 P 0.345292 -0.021435 -0.021434 -0.021432 13.150615 Mulliken charges: 1 1 C -0.511008 2 H 0.193218 3 H 0.193220 4 H 0.193220 5 C -0.511005 6 H 0.193215 7 H 0.193217 8 H 0.193217 9 C -0.511013 10 H 0.193220 11 H 0.193216 12 H 0.193221 13 C -0.511014 14 H 0.193216 15 H 0.193218 16 H 0.193218 17 P 0.725424 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068649 5 C 0.068645 9 C 0.068643 13 C 0.068638 17 P 0.725424 APT charges: 1 1 C -0.269685 2 H 0.068824 3 H 0.068832 4 H 0.068830 5 C -0.269677 6 H 0.068820 7 H 0.068830 8 H 0.068830 9 C -0.269661 10 H 0.068827 11 H 0.068819 12 H 0.068832 13 C -0.269651 14 H 0.068822 15 H 0.068821 16 H 0.068825 17 P 1.252762 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063199 5 C -0.063197 9 C -0.063182 13 C -0.063183 17 P 1.252762 Electronic spatial extent (au): = 603.1072 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2638 YY= -31.2641 ZZ= -31.2639 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= -0.0002 ZZ= 0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0943 YYY= 0.2122 ZZZ= 0.0054 XYY= -0.0240 XXY= -0.0741 XXZ= -1.9787 XZZ= -0.0703 YZZ= -0.1380 YYZ= 1.9726 XYZ= 0.1037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.0555 YYYY= -235.0231 ZZZZ= -246.7744 XXXY= -0.6295 XXXZ= -0.1660 YYYX= 0.6018 YYYZ= 0.4310 ZZZX= 0.3739 ZZZY= -0.8415 XXYY= -86.1772 XXZZ= -74.4192 YYZZ= -74.4447 XXYZ= 0.4102 YYXZ= -0.2082 ZZXY= 0.0271 N-N= 2.626808013263D+02 E-N=-1.693578746535D+03 KE= 4.978542897207D+02 Exact polarizability: 60.519 0.000 60.518 0.000 0.000 60.519 Approx polarizability: 83.290 0.000 83.289 0.000 0.000 83.290 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 --- -8.5016 -6.7403 -0.0040 -0.0037 0.0012 3.6078 Low frequencies --- 156.0389 191.6501 191.9025 Diagonal vibrational polarizability: 3.5382389 3.5378161 3.5389028 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 -- 156.0373 191.6499 191.9024 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0145 0.0222 0.0223 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.01 2 1 -0.01 -0.29 0.01 -0.01 -0.24 -0.01 0.01 0.44 -0.03 3 1 -0.14 0.14 -0.21 -0.13 0.14 -0.21 0.20 -0.20 0.30 4 1 0.14 0.15 0.20 0.10 0.15 0.17 -0.23 -0.21 -0.30 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 6 1 -0.29 0.01 -0.01 0.47 -0.01 0.00 0.10 0.00 0.04 7 1 0.14 -0.14 0.21 -0.24 0.23 -0.35 -0.03 0.02 -0.04 8 1 0.15 0.13 -0.21 -0.26 -0.21 0.34 -0.04 -0.07 0.08 9 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.02 0.01 10 1 -0.15 -0.13 0.21 -0.11 -0.11 0.15 -0.19 -0.13 0.23 11 1 0.01 0.29 -0.01 0.00 0.17 0.02 0.01 0.35 0.00 12 1 0.14 -0.15 -0.20 0.07 -0.12 -0.12 0.16 -0.15 -0.21 13 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.02 14 1 0.29 -0.01 0.00 0.07 0.00 0.00 0.19 -0.01 -0.03 15 1 -0.14 0.16 0.20 0.01 0.03 0.02 -0.09 0.08 0.11 16 1 -0.15 -0.15 -0.20 0.01 -0.03 -0.01 -0.09 -0.12 -0.14 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 -- 192.0835 221.2125 221.3368 Red. masses -- 1.0255 2.3355 2.3359 Frc consts -- 0.0223 0.0673 0.0674 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.17 -0.01 0.10 0.00 0.14 2 1 0.00 0.01 -0.03 0.01 0.24 -0.01 -0.01 0.02 0.29 3 1 -0.02 -0.04 0.01 0.13 0.23 -0.10 0.21 0.00 0.15 4 1 -0.02 -0.04 -0.04 -0.12 0.25 0.08 0.21 0.00 0.15 5 6 0.02 0.00 -0.01 0.17 -0.01 0.00 0.01 0.10 -0.15 6 1 0.14 0.00 -0.01 0.24 -0.01 0.01 0.01 -0.01 -0.29 7 1 -0.02 0.07 -0.08 0.24 0.11 0.09 0.01 0.21 -0.15 8 1 -0.03 -0.06 0.06 0.24 -0.13 -0.08 0.01 0.20 -0.16 9 6 -0.01 0.01 0.01 0.00 -0.17 0.00 -0.10 0.01 0.14 10 1 0.15 0.16 -0.22 0.11 -0.24 0.10 -0.21 0.01 0.14 11 1 -0.01 -0.31 0.04 -0.01 -0.24 0.01 0.00 0.01 0.29 12 1 -0.18 0.18 0.24 -0.12 -0.24 -0.08 -0.22 0.01 0.15 13 6 0.00 0.01 0.01 -0.17 0.01 0.00 0.00 -0.11 -0.14 14 1 0.46 -0.01 0.02 -0.24 0.01 0.00 0.00 -0.01 -0.29 15 1 -0.23 0.26 0.32 -0.24 -0.11 0.09 0.00 -0.22 -0.14 16 1 -0.23 -0.22 -0.31 -0.24 0.13 -0.10 -0.01 -0.22 -0.14 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 -- 269.0601 269.1242 269.1967 Red. masses -- 2.4727 2.4723 2.4727 Frc consts -- 0.1055 0.1055 0.1056 IR Inten -- 1.7692 1.7664 1.7666 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.09 0.09 -0.10 0.01 0.10 0.07 0.12 0.06 2 1 -0.06 -0.15 0.28 -0.13 0.02 0.13 -0.03 0.21 0.20 3 1 0.09 -0.15 0.19 -0.07 0.01 0.10 0.32 0.19 -0.04 4 1 0.33 -0.16 0.02 -0.08 0.01 0.10 0.02 0.21 0.17 5 6 0.05 -0.07 0.12 0.14 0.06 -0.03 0.04 -0.12 -0.08 6 1 0.09 0.09 0.34 0.23 -0.01 -0.11 0.06 -0.12 -0.07 7 1 0.09 -0.16 0.19 0.23 0.29 0.09 0.06 -0.06 -0.04 8 1 0.08 -0.30 0.09 0.23 -0.06 -0.15 0.06 -0.16 -0.11 9 6 -0.12 -0.09 -0.01 0.02 0.00 -0.15 -0.08 0.12 -0.01 10 1 -0.06 -0.15 0.08 0.17 0.00 -0.15 -0.28 0.20 -0.13 11 1 -0.06 -0.15 0.08 -0.12 0.00 -0.36 -0.03 0.21 0.06 12 1 -0.29 -0.15 -0.09 0.18 -0.01 -0.15 0.02 0.21 0.10 13 6 0.06 0.12 -0.05 0.13 -0.07 -0.01 0.04 0.04 0.14 14 1 0.10 0.08 0.01 0.23 -0.01 -0.10 0.06 -0.10 0.36 15 1 0.10 0.23 -0.10 0.23 0.04 -0.15 0.07 0.25 0.10 16 1 0.10 0.09 0.01 0.22 -0.29 0.12 0.07 0.16 0.18 17 15 -0.04 0.08 -0.09 -0.12 0.00 0.06 -0.03 -0.10 -0.07 10 11 12 A A A Frequencies -- 614.4362 754.8821 754.9002 Red. masses -- 3.9112 3.5826 3.5809 Frc consts -- 0.8700 1.2028 1.2023 IR Inten -- 0.0000 4.2165 4.2124 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.01 -0.14 0.06 -0.03 0.01 -0.15 -0.03 0.08 2 1 0.21 -0.01 -0.14 0.22 0.04 -0.20 -0.22 0.08 0.18 3 1 0.20 -0.01 -0.14 0.01 0.04 -0.10 0.07 0.04 -0.03 4 1 0.20 -0.01 -0.14 -0.20 0.03 0.06 -0.23 0.07 0.21 5 6 0.00 0.21 0.14 0.02 -0.03 0.04 0.01 0.27 0.17 6 1 0.00 0.21 0.13 -0.03 -0.20 -0.19 -0.01 0.29 0.19 7 1 0.00 0.21 0.14 -0.04 0.08 -0.05 -0.01 0.22 0.15 8 1 0.01 0.21 0.14 0.00 0.22 0.06 -0.01 0.30 0.21 9 6 -0.21 0.00 -0.15 -0.21 -0.03 -0.12 0.07 -0.04 0.01 10 1 -0.20 0.00 -0.15 -0.23 0.04 -0.22 -0.20 0.04 -0.10 11 1 -0.20 0.00 -0.14 -0.28 0.05 -0.24 0.18 0.07 0.17 12 1 -0.20 0.00 -0.15 -0.02 0.03 -0.05 0.10 0.06 0.15 13 6 -0.01 -0.20 0.16 0.03 0.24 -0.16 0.01 0.04 -0.09 14 1 -0.01 -0.20 0.15 -0.02 0.30 -0.25 -0.02 -0.12 0.15 15 1 0.00 -0.20 0.15 -0.01 0.11 -0.11 -0.02 0.19 -0.04 16 1 -0.01 -0.20 0.15 -0.02 0.25 -0.23 0.01 0.26 -0.11 17 15 0.00 0.00 0.00 0.06 -0.09 0.14 0.03 -0.14 -0.10 13 14 15 A A A Frequencies -- 754.9523 821.6657 821.7506 Red. masses -- 3.5800 1.1709 1.1710 Frc consts -- 1.2022 0.4658 0.4659 IR Inten -- 4.2057 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.03 -0.17 0.02 0.06 0.02 -0.04 0.02 -0.06 2 1 0.15 0.03 -0.08 0.12 -0.16 -0.12 -0.29 -0.03 0.31 3 1 0.37 0.00 -0.22 -0.37 -0.07 0.22 0.16 -0.07 0.08 4 1 0.22 0.02 -0.11 0.16 -0.13 -0.21 0.34 -0.01 -0.07 5 6 -0.05 0.05 0.05 -0.05 -0.03 0.05 0.03 -0.02 0.03 6 1 0.08 -0.02 -0.03 0.11 -0.25 -0.25 -0.08 -0.13 -0.13 7 1 0.06 0.30 0.18 0.06 0.41 0.15 -0.07 -0.03 -0.12 8 1 0.06 -0.07 -0.09 0.11 0.01 -0.16 -0.04 0.25 0.11 9 6 0.15 -0.02 0.15 0.02 0.00 -0.02 -0.04 0.02 0.05 10 1 0.21 0.03 0.08 -0.10 -0.02 0.01 0.30 0.01 0.05 11 1 0.04 0.03 -0.02 0.11 0.00 0.13 -0.28 -0.03 -0.32 12 1 0.36 0.01 0.20 -0.11 0.01 -0.01 0.20 -0.06 -0.04 13 6 -0.04 0.10 -0.08 0.02 -0.04 -0.05 0.04 -0.02 -0.02 14 1 0.09 0.09 -0.06 -0.05 -0.23 0.27 -0.11 -0.12 0.14 15 1 0.07 0.29 -0.23 -0.05 0.15 0.04 -0.09 -0.06 0.15 16 1 0.06 -0.05 0.07 0.01 0.27 -0.06 -0.05 0.28 -0.16 17 15 -0.16 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 821.8125 971.8103 971.8759 Red. masses -- 1.1709 1.3003 1.3002 Frc consts -- 0.4659 0.7235 0.7236 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.03 0.07 0.04 -0.04 0.05 -0.06 2 1 -0.05 -0.08 0.05 0.16 -0.12 -0.15 -0.22 -0.07 0.21 3 1 -0.09 -0.05 0.10 -0.33 -0.03 0.17 0.02 -0.07 0.13 4 1 0.17 -0.05 -0.10 0.06 -0.09 -0.16 0.33 -0.03 -0.13 5 6 -0.04 0.02 -0.03 0.07 0.03 -0.04 0.05 -0.04 0.05 6 1 0.11 0.16 0.17 -0.11 0.17 0.15 -0.09 -0.22 -0.20 7 1 0.09 0.05 0.15 -0.05 -0.33 -0.17 -0.07 0.02 -0.13 8 1 0.05 -0.33 -0.14 -0.08 0.07 0.16 -0.01 0.33 0.13 9 6 -0.01 -0.07 0.01 -0.03 -0.06 0.04 0.04 -0.05 -0.05 10 1 -0.25 0.12 -0.26 -0.05 0.08 -0.17 -0.32 0.02 -0.15 11 1 -0.04 0.18 -0.06 -0.16 0.11 -0.17 0.21 0.09 0.21 12 1 0.33 0.11 0.25 0.33 0.04 0.18 -0.03 0.08 0.12 13 6 0.06 0.02 0.03 -0.06 -0.03 -0.04 -0.05 0.04 0.05 14 1 -0.14 0.15 -0.18 0.10 -0.16 0.17 0.09 0.21 -0.21 15 1 -0.09 -0.36 0.21 0.05 0.32 -0.19 0.08 -0.03 -0.12 16 1 -0.10 0.09 -0.20 0.08 -0.05 0.17 0.01 -0.32 0.15 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 -- 1012.8318 1012.9197 1012.9281 Red. masses -- 1.5948 1.5954 1.5951 Frc consts -- 0.9639 0.9644 0.9643 IR Inten -- 77.7051 77.7125 77.7092 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.08 0.04 0.01 0.01 -0.01 0.10 -0.02 2 1 0.29 -0.06 -0.27 0.13 -0.02 -0.12 -0.07 -0.19 0.07 3 1 -0.32 0.04 0.04 -0.06 0.02 -0.01 -0.22 -0.09 0.26 4 1 -0.22 -0.07 -0.05 -0.01 -0.03 -0.05 0.33 -0.10 -0.25 5 6 0.03 -0.02 0.07 0.10 0.01 -0.03 -0.01 0.06 -0.05 6 1 -0.06 -0.19 -0.17 -0.19 0.10 0.08 0.03 0.26 0.23 7 1 -0.06 0.13 -0.07 -0.08 -0.36 -0.24 0.05 -0.12 0.07 8 1 0.01 0.30 0.08 -0.11 0.19 0.24 -0.04 -0.19 0.00 9 6 -0.01 0.02 0.06 0.06 0.00 -0.05 0.00 0.10 -0.01 10 1 0.25 0.01 0.07 -0.17 -0.05 0.04 0.24 -0.10 0.26 11 1 -0.16 -0.04 -0.16 0.28 -0.01 0.27 0.00 -0.19 0.02 12 1 0.15 -0.05 -0.03 -0.21 0.05 0.00 -0.29 -0.10 -0.27 13 6 0.03 0.04 0.08 0.10 -0.01 -0.02 -0.01 0.05 0.02 14 1 -0.05 0.26 -0.27 -0.19 -0.05 0.05 0.03 0.17 -0.17 15 1 0.01 -0.34 0.09 -0.11 -0.18 0.25 0.04 -0.04 -0.06 16 1 -0.08 -0.18 -0.07 -0.07 0.32 -0.27 -0.02 -0.12 0.01 17 15 -0.03 -0.02 -0.09 -0.09 0.00 0.03 0.01 -0.09 0.02 22 23 24 A A A Frequencies -- 1360.4667 1360.4847 1360.5370 Red. masses -- 1.2063 1.2064 1.2062 Frc consts -- 1.3155 1.3156 1.3155 IR Inten -- 21.0432 21.0514 21.0348 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.09 -0.01 -0.06 0.01 0.00 -0.01 2 1 -0.03 -0.02 0.06 -0.26 0.03 0.41 -0.03 0.00 0.04 3 1 -0.05 -0.02 0.03 -0.43 -0.15 0.18 -0.04 -0.03 0.04 4 1 -0.06 0.02 0.01 -0.42 0.18 0.17 -0.04 0.03 0.03 5 6 0.00 0.08 0.05 0.00 -0.04 -0.03 0.00 -0.03 -0.02 6 1 -0.01 -0.23 -0.35 -0.02 0.11 0.17 0.01 0.09 0.13 7 1 -0.15 -0.37 -0.14 0.08 0.18 0.07 0.07 0.13 0.07 8 1 0.13 -0.38 -0.13 -0.07 0.17 0.08 -0.06 0.14 0.06 9 6 0.02 0.00 0.02 0.04 0.00 0.02 -0.08 0.00 -0.06 10 1 -0.11 0.04 -0.04 -0.18 0.06 -0.07 0.36 -0.16 0.18 11 1 -0.06 -0.03 -0.11 -0.10 0.00 -0.18 0.22 0.00 0.37 12 1 -0.10 -0.04 -0.05 -0.18 -0.05 -0.06 0.37 0.15 0.16 13 6 0.00 0.07 -0.05 0.00 0.01 -0.01 0.00 0.06 -0.05 14 1 -0.02 -0.18 0.32 -0.02 -0.04 0.07 0.00 -0.16 0.28 15 1 -0.13 -0.31 0.14 -0.04 -0.06 0.05 -0.13 -0.27 0.13 16 1 0.10 -0.32 0.13 0.03 -0.07 0.03 0.11 -0.27 0.15 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 -- 1388.0733 1453.5806 1453.6746 Red. masses -- 1.1844 1.0491 1.0491 Frc consts -- 1.3445 1.3060 1.3062 IR Inten -- 0.0000 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 0.01 -0.02 0.01 -0.01 -0.03 -0.01 2 1 0.15 -0.01 -0.24 -0.03 0.30 0.06 0.04 0.33 -0.07 3 1 0.25 0.09 -0.11 -0.21 0.10 -0.17 -0.18 -0.04 0.02 4 1 0.25 -0.11 -0.10 0.15 -0.06 -0.04 0.24 0.10 0.16 5 6 0.00 -0.05 -0.03 0.02 0.00 0.01 0.02 0.02 -0.03 6 1 0.00 0.16 0.24 -0.25 0.02 0.03 -0.18 -0.10 -0.18 7 1 0.10 0.25 0.10 -0.05 0.17 -0.11 0.20 0.03 0.25 8 1 -0.09 0.25 0.10 0.01 -0.14 0.01 -0.24 -0.18 0.32 9 6 0.05 0.00 0.04 0.01 0.03 -0.01 -0.01 -0.01 0.01 10 1 -0.24 0.10 -0.11 -0.28 -0.09 0.18 0.12 0.07 -0.12 11 1 -0.15 0.00 -0.25 -0.04 -0.38 -0.05 0.03 0.14 0.06 12 1 -0.25 -0.09 -0.11 0.21 0.04 0.03 -0.06 -0.06 -0.06 13 6 0.00 0.05 -0.04 -0.04 0.00 -0.01 0.00 0.02 0.03 14 1 -0.01 -0.14 0.25 0.42 0.01 -0.03 0.02 -0.09 0.19 15 1 -0.11 -0.24 0.11 -0.01 -0.25 -0.03 0.22 -0.12 -0.28 16 1 0.09 -0.25 0.12 0.08 0.29 0.13 -0.21 -0.08 -0.28 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 -- 1453.7139 1461.1157 1461.1908 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3062 1.3123 1.3124 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.03 0.00 0.03 0.00 -0.02 0.00 -0.02 2 1 0.10 -0.01 -0.18 -0.02 -0.36 0.04 0.09 -0.06 -0.16 3 1 0.08 -0.20 0.29 0.22 0.00 0.04 0.10 -0.19 0.27 4 1 0.09 0.22 0.27 -0.24 -0.06 -0.11 0.04 0.19 0.23 5 6 0.03 -0.01 0.01 0.03 0.00 0.00 0.00 -0.02 0.02 6 1 -0.32 0.05 0.07 -0.36 -0.01 -0.03 -0.06 0.10 0.16 7 1 -0.10 0.23 -0.19 0.01 0.22 -0.04 -0.19 0.10 -0.27 8 1 0.06 -0.17 -0.04 -0.07 -0.24 0.12 0.19 0.02 -0.24 9 6 -0.02 0.02 0.03 0.00 -0.03 0.00 0.02 -0.01 -0.02 10 1 -0.03 0.19 -0.24 0.24 0.05 -0.11 -0.05 -0.18 0.25 11 1 0.09 -0.19 0.19 0.02 0.36 0.01 -0.09 0.05 -0.17 12 1 0.20 -0.24 -0.30 -0.22 0.00 0.03 -0.11 0.21 0.25 13 6 0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.02 0.02 14 1 -0.14 0.04 -0.08 0.36 0.00 -0.02 0.05 -0.09 0.17 15 1 -0.10 0.13 0.14 -0.01 -0.22 -0.02 0.20 -0.13 -0.26 16 1 0.07 -0.05 0.09 0.06 0.24 0.10 -0.18 -0.04 -0.24 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 -- 1480.7205 1480.7416 1480.7725 Red. masses -- 1.0411 1.0411 1.0411 Frc consts -- 1.3448 1.3449 1.3449 IR Inten -- 25.6164 25.6119 25.6313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.01 0.01 -0.02 0.02 0.01 0.02 2 1 0.01 0.40 -0.02 0.07 -0.15 -0.11 -0.11 -0.08 0.18 3 1 -0.27 0.02 -0.06 0.13 -0.15 0.23 0.00 0.16 -0.23 4 1 0.26 0.04 0.09 -0.06 0.15 0.16 -0.14 -0.19 -0.25 5 6 -0.01 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.01 0.02 6 1 0.15 0.08 0.13 0.41 -0.04 -0.04 0.01 0.09 0.15 7 1 -0.15 -0.06 -0.19 0.08 -0.29 0.17 -0.15 0.06 -0.21 8 1 0.18 0.13 -0.25 -0.03 0.26 0.00 0.16 0.06 -0.20 9 6 -0.01 -0.03 0.01 0.00 0.01 0.01 -0.02 0.01 0.02 10 1 0.30 0.10 -0.18 -0.07 0.10 -0.13 0.02 0.17 -0.24 11 1 0.05 0.40 0.06 0.04 -0.14 0.09 0.10 -0.09 0.19 12 1 -0.24 -0.05 -0.04 0.12 -0.13 -0.17 0.14 -0.20 -0.26 13 6 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 0.02 0.02 14 1 0.15 0.03 -0.06 0.41 -0.02 0.03 0.00 -0.11 0.21 15 1 -0.09 -0.08 0.10 0.05 -0.28 -0.10 0.21 -0.10 -0.28 16 1 0.10 0.12 0.15 0.01 0.27 0.03 -0.21 -0.08 -0.28 17 15 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 3063.6135 3063.6268 3063.6437 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7127 5.7128 5.7128 IR Inten -- 4.8770 4.8772 4.8793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.02 0.00 -0.02 0.00 0.00 0.00 2 1 0.29 0.00 0.22 -0.28 0.00 -0.21 -0.04 0.00 -0.03 3 1 -0.01 -0.30 -0.19 0.01 0.29 0.19 0.00 0.04 0.02 4 1 0.01 0.29 -0.22 -0.01 -0.28 0.21 0.00 -0.03 0.02 5 6 0.00 0.03 0.02 0.00 0.02 0.01 0.00 0.00 0.00 6 1 -0.01 -0.35 0.28 -0.01 -0.17 0.13 0.00 -0.02 0.02 7 1 0.37 -0.01 -0.25 0.19 -0.01 -0.13 0.03 0.00 -0.02 8 1 -0.36 0.00 -0.26 -0.18 0.00 -0.13 -0.03 0.00 -0.02 9 6 0.00 0.00 0.00 0.02 0.00 0.02 -0.02 0.00 -0.02 10 1 0.00 -0.03 -0.02 0.00 -0.28 -0.18 0.00 0.31 0.20 11 1 -0.04 0.00 0.03 -0.27 0.01 0.19 0.30 -0.02 -0.21 12 1 0.00 0.04 -0.03 0.01 0.27 -0.20 -0.01 -0.29 0.22 13 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.02 14 1 0.00 -0.03 -0.02 0.00 -0.19 -0.13 -0.01 -0.37 -0.25 15 1 0.03 0.00 0.02 0.19 0.00 0.14 0.36 0.00 0.26 16 1 -0.04 0.00 0.03 -0.19 0.01 0.13 -0.37 0.02 0.25 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 -- 3065.7200 3156.9704 3156.9875 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7218 6.4933 6.4934 IR Inten -- 0.0001 0.0002 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.00 -0.05 0.01 -0.03 -0.01 -0.04 2 1 0.23 0.00 0.17 -0.05 -0.01 -0.04 0.34 0.00 0.25 3 1 -0.01 -0.24 -0.16 0.00 0.26 0.18 0.00 0.21 0.13 4 1 0.01 0.23 -0.17 0.01 0.30 -0.23 -0.01 -0.15 0.10 5 6 0.00 -0.02 -0.01 -0.05 0.01 -0.01 0.00 -0.03 0.04 6 1 0.01 0.23 -0.18 -0.01 -0.05 0.04 0.01 0.35 -0.26 7 1 -0.24 0.01 0.16 0.27 -0.01 -0.19 0.20 -0.02 -0.13 8 1 0.23 0.00 0.17 0.31 0.00 0.24 -0.16 -0.01 -0.11 9 6 0.02 0.00 0.01 0.00 0.05 0.00 0.03 0.01 -0.04 10 1 0.00 -0.24 -0.16 0.00 -0.29 -0.20 0.01 0.11 0.07 11 1 -0.24 0.01 0.16 0.02 0.01 -0.01 -0.32 0.02 0.22 12 1 0.01 0.23 -0.17 -0.01 -0.25 0.20 0.00 -0.21 0.15 13 6 0.00 0.02 -0.01 0.05 0.00 0.00 0.01 0.03 0.03 14 1 0.00 -0.24 -0.16 0.01 0.03 0.02 0.00 -0.31 -0.20 15 1 0.23 0.00 0.17 -0.27 0.00 -0.20 -0.19 0.01 -0.13 16 1 -0.24 0.01 0.16 -0.30 0.01 0.21 0.12 0.00 -0.08 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 -- 3157.4424 3157.4725 3157.4906 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4834 6.4836 6.4837 IR Inten -- 0.0001 0.0003 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 -0.03 -0.01 -0.04 0.01 0.05 0.01 2 1 0.22 0.00 0.16 0.31 0.00 0.22 -0.08 0.01 -0.06 3 1 0.00 -0.06 -0.05 0.00 0.24 0.15 0.00 -0.34 -0.23 4 1 -0.02 -0.28 0.22 -0.01 -0.09 0.06 -0.01 -0.24 0.19 5 6 -0.02 0.01 -0.01 0.05 -0.01 0.01 -0.03 -0.03 0.04 6 1 -0.01 -0.10 0.07 0.01 0.11 -0.08 0.01 0.35 -0.26 7 1 0.07 0.00 -0.05 -0.23 0.01 0.16 0.33 -0.02 -0.22 8 1 0.17 0.00 0.12 -0.34 0.00 -0.25 -0.03 0.00 -0.01 9 6 -0.02 -0.04 0.03 -0.03 0.04 0.04 0.00 0.01 -0.01 10 1 0.00 0.18 0.13 -0.01 -0.39 -0.26 0.00 -0.05 -0.04 11 1 0.22 -0.02 -0.14 0.36 -0.01 -0.24 -0.05 0.00 0.03 12 1 0.01 0.38 -0.29 -0.01 -0.02 0.03 0.00 -0.10 0.07 13 6 0.06 0.01 0.01 0.01 -0.01 -0.02 0.01 -0.03 -0.04 14 1 0.01 -0.11 -0.07 0.00 0.16 0.10 0.01 0.39 0.25 15 1 -0.39 0.00 -0.29 0.03 0.00 0.02 0.11 -0.01 0.07 16 1 -0.28 0.01 0.20 -0.13 0.00 0.09 -0.28 0.01 0.19 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 -- 3159.3580 3159.3828 3159.4296 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4960 6.4961 6.4963 IR Inten -- 3.7159 3.7184 3.7187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 -0.01 -0.04 -0.01 -0.02 -0.03 -0.02 2 1 0.34 0.00 0.24 0.12 -0.01 0.09 0.18 -0.01 0.13 3 1 0.00 -0.02 -0.02 0.00 0.27 0.18 0.00 0.31 0.20 4 1 -0.02 -0.35 0.27 0.01 0.15 -0.12 0.00 0.10 -0.08 5 6 -0.03 0.03 -0.04 -0.05 -0.02 0.02 0.02 0.01 -0.01 6 1 -0.02 -0.32 0.24 0.00 0.21 -0.15 0.00 -0.11 0.08 7 1 0.03 0.00 -0.03 0.38 -0.02 -0.26 -0.16 0.01 0.11 8 1 0.36 0.01 0.26 0.16 0.00 0.13 -0.03 0.00 -0.02 9 6 0.01 0.03 -0.01 -0.02 -0.03 0.03 0.03 -0.04 -0.04 10 1 0.00 -0.16 -0.11 0.00 0.09 0.07 0.01 0.38 0.25 11 1 -0.06 0.01 0.04 0.25 -0.02 -0.17 -0.32 0.01 0.22 12 1 -0.01 -0.22 0.17 0.01 0.32 -0.24 0.01 0.04 -0.04 13 6 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 0.01 -0.03 -0.04 14 1 0.00 0.08 0.05 -0.01 0.09 0.05 0.01 0.41 0.26 15 1 0.24 0.00 0.18 0.30 0.00 0.22 0.11 -0.01 0.07 16 1 0.16 -0.01 -0.11 0.23 -0.01 -0.17 -0.29 0.01 0.20 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 -- 545.39240 545.40083 545.40385 X 0.99999 -0.00422 -0.00060 Y 0.00422 0.99999 -0.00049 Z 0.00060 0.00048 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15881 0.15881 0.15881 Rotational constants (GHZ): 3.30907 3.30902 3.30900 Zero-point vibrational energy 400896.0 (Joules/Mol) 95.81644 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.50 275.74 276.10 276.36 318.27 (Kelvin) 318.45 387.12 387.21 387.31 884.04 1086.11 1086.13 1086.21 1182.19 1182.31 1182.40 1398.22 1398.31 1457.24 1457.36 1457.38 1957.41 1957.43 1957.51 1997.13 2091.38 2091.51 2091.57 2102.22 2102.32 2130.42 2130.45 2130.50 4407.85 4407.87 4407.89 4410.88 4542.17 4542.20 4542.85 4542.89 4542.92 4545.61 4545.64 4545.71 Zero-point correction= 0.152693 (Hartree/Particle) Thermal correction to Energy= 0.161230 Thermal correction to Enthalpy= 0.162174 Thermal correction to Gibbs Free Energy= 0.121141 Sum of electronic and zero-point Energies= -500.674316 Sum of electronic and thermal Energies= -500.665780 Sum of electronic and thermal Enthalpies= -500.664836 Sum of electronic and thermal Free Energies= -500.705869 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.173 30.309 86.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.396 24.347 20.335 Vibration 1 0.620 1.896 2.597 Vibration 2 0.634 1.851 2.212 Vibration 3 0.634 1.851 2.209 Vibration 4 0.634 1.851 2.208 Vibration 5 0.648 1.809 1.949 Vibration 6 0.648 1.809 1.948 Vibration 7 0.673 1.730 1.602 Vibration 8 0.674 1.730 1.602 Vibration 9 0.674 1.730 1.601 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.190129D-55 -55.720951 -128.302230 Total V=0 0.325767D+15 14.512907 33.417204 Vib (Bot) 0.386038D-68 -68.413370 -157.527606 Vib (Bot) 1 0.129718D+01 0.113002 0.260196 Vib (Bot) 2 0.104367D+01 0.018565 0.042746 Vib (Bot) 3 0.104220D+01 0.017952 0.041337 Vib (Bot) 4 0.104115D+01 0.017514 0.040327 Vib (Bot) 5 0.893725D+00 -0.048796 -0.112358 Vib (Bot) 6 0.893176D+00 -0.049063 -0.112972 Vib (Bot) 7 0.718627D+00 -0.143496 -0.330412 Vib (Bot) 8 0.718433D+00 -0.143614 -0.330683 Vib (Bot) 9 0.718213D+00 -0.143747 -0.330989 Vib (Bot) 10 0.239404D+00 -0.620868 -1.429601 Vib (V=0) 0.661436D+02 1.820488 4.191828 Vib (V=0) 1 0.189021D+01 0.276510 0.636688 Vib (V=0) 2 0.165726D+01 0.219391 0.505166 Vib (V=0) 3 0.165594D+01 0.219043 0.504366 Vib (V=0) 4 0.165499D+01 0.218795 0.503794 Vib (V=0) 5 0.152408D+01 0.183008 0.421392 Vib (V=0) 6 0.152360D+01 0.182872 0.421078 Vib (V=0) 7 0.137546D+01 0.138447 0.318786 Vib (V=0) 8 0.137530D+01 0.138397 0.318670 Vib (V=0) 9 0.137512D+01 0.138340 0.318539 Vib (V=0) 10 0.105436D+01 0.022989 0.052933 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144184D+06 5.158918 11.878848 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000289 -0.000008290 -0.000002522 2 1 0.000001935 0.000002291 -0.000000963 3 1 -0.000000577 0.000000100 0.000002879 4 1 -0.000000678 0.000001123 0.000001120 5 6 0.000001888 0.000000573 -0.000004170 6 1 0.000000032 0.000002480 -0.000001366 7 1 -0.000000445 -0.000001231 0.000001019 8 1 -0.000000259 -0.000000474 0.000000618 9 6 -0.000001486 0.000000802 -0.000001571 10 1 -0.000000779 -0.000002090 -0.000002431 11 1 0.000000798 -0.000000234 0.000001484 12 1 0.000003043 -0.000000410 0.000000916 13 6 -0.000006090 0.000002298 -0.000001103 14 1 -0.000001705 0.000000335 -0.000001850 15 1 0.000002994 0.000000813 -0.000000625 16 1 0.000000691 0.000001748 -0.000001007 17 15 0.000000348 0.000000167 0.000009573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009573 RMS 0.000002486 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 --- 0.00093 0.00146 0.00147 0.00147 0.00415 Eigenvalues --- 0.00416 0.00714 0.00714 0.00714 0.03869 Eigenvalues --- 0.03870 0.03870 0.03919 0.05231 0.05231 Eigenvalues --- 0.05232 0.06185 0.06186 0.09886 0.09887 Eigenvalues --- 0.09887 0.10171 0.10171 0.10172 0.11144 Eigenvalues --- 0.11144 0.15987 0.15987 0.15987 0.20336 Eigenvalues --- 0.35740 0.35745 0.35749 0.56662 0.64959 Eigenvalues --- 0.64967 0.64974 0.72714 0.72716 0.72718 Eigenvalues --- 0.83502 0.83510 0.83513 0.86506 0.86507 Angle between quadratic step and forces= 78.68 degrees. Linear search not attempted -- first point. TrRot= 0.000004 0.000000 0.000008 0.000000 -0.000005 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.83323 0.00000 0.00000 0.00003 0.00004 2.83327 Y1 -0.13450 -0.00001 0.00000 -0.00002 -0.00002 -0.13451 Z1 -1.93301 0.00000 0.00000 0.00004 0.00007 -1.93295 X2 4.50956 0.00000 0.00000 0.00010 0.00011 4.50967 Y2 -0.14680 0.00000 0.00000 0.00093 0.00092 -0.14587 Z2 -0.72545 0.00000 0.00000 -0.00005 -0.00001 -0.72547 X3 2.82000 0.00000 0.00000 0.00042 0.00044 2.82044 Y3 -1.85049 0.00000 0.00000 -0.00045 -0.00046 -1.85095 Z3 -3.08351 0.00000 0.00000 0.00070 0.00073 -3.08279 X4 2.91394 0.00000 0.00000 -0.00048 -0.00046 2.91348 Y4 1.51099 0.00000 0.00000 -0.00045 -0.00045 1.51054 Z4 -3.17973 0.00000 0.00000 -0.00056 -0.00054 -3.18027 X5 0.04621 0.00000 0.00000 -0.00005 -0.00005 0.04616 Y5 2.85788 0.00000 0.00000 0.00001 0.00001 2.85790 Z5 1.90053 0.00000 0.00000 0.00003 0.00004 1.90057 X6 0.11273 0.00000 0.00000 -0.00009 -0.00008 0.11264 Y6 4.51863 0.00000 0.00000 0.00004 0.00004 4.51867 Z6 0.67337 0.00000 0.00000 0.00005 0.00006 0.67343 X7 -1.65404 0.00000 0.00000 -0.00007 -0.00008 -1.65411 Y7 2.95318 0.00000 0.00000 -0.00008 -0.00007 2.95311 Z7 3.07037 0.00000 0.00000 0.00001 0.00001 3.07038 X8 1.70838 0.00000 0.00000 -0.00008 -0.00009 1.70829 Y8 2.86078 0.00000 0.00000 0.00004 0.00004 2.86082 Z8 3.12756 0.00000 0.00000 0.00008 0.00010 3.12766 X9 -2.76910 0.00000 0.00000 0.00009 0.00010 -2.76900 Y9 0.01939 0.00000 0.00000 0.00001 0.00001 0.01940 Z9 -2.02820 0.00000 0.00000 -0.00004 -0.00004 -2.02824 X10 -2.81088 0.00000 0.00000 0.00023 0.00025 -2.81062 Y10 -1.69572 0.00000 0.00000 0.00015 0.00015 -1.69558 Z10 -3.17932 0.00000 0.00000 -0.00026 -0.00026 -3.17958 X11 -4.48357 0.00000 0.00000 0.00005 0.00006 -4.48351 Y11 0.09998 0.00000 0.00000 -0.00023 -0.00023 0.09975 Z11 -0.87819 0.00000 0.00000 -0.00007 -0.00008 -0.87828 X12 -2.71721 0.00000 0.00000 0.00006 0.00008 -2.71713 Y12 1.66577 0.00000 0.00000 0.00017 0.00017 1.66594 Z12 -3.27527 0.00000 0.00000 0.00017 0.00017 -3.27510 X13 -0.11036 -0.00001 0.00000 -0.00007 -0.00007 -0.11043 Y13 -2.74280 0.00000 0.00000 -0.00002 -0.00002 -2.74282 Z13 2.06072 0.00000 0.00000 -0.00004 -0.00003 2.06069 X14 -0.13858 0.00000 0.00000 -0.00107 -0.00107 -0.13965 Y14 -4.47204 0.00000 0.00000 0.00007 0.00007 -4.47196 Z14 0.93052 0.00000 0.00000 -0.00017 -0.00016 0.93035 X15 1.55100 0.00000 0.00000 0.00042 0.00041 1.55141 Y15 -2.76838 0.00000 0.00000 -0.00064 -0.00064 -2.76902 Z15 3.28859 0.00000 0.00000 -0.00071 -0.00069 3.28790 X16 -1.81141 0.00000 0.00000 0.00040 0.00039 -1.81102 Y16 -2.67611 0.00000 0.00000 0.00046 0.00046 -2.67565 Z16 3.23138 0.00000 0.00000 0.00060 0.00060 3.23198 X17 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 Y17 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 Z17 -0.00004 0.00001 0.00000 0.00005 0.00006 0.00002 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001070 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-4.258257D-09 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 19 18:14:49 2014.