Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102669/Gau-20301.inp" -scrdir="/home/scan-user-1/run/102669/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20302. 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 20-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8311445.cx1b/rwf ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------ PCH34 6-31g Frequency Analysis ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.27122 0.74634 -1.63398 H 1.11501 0.25964 -2.13047 H -0.62295 0.62629 -2.25158 H 0.48853 1.81232 -1.52526 C 1.49246 0.2062 1.01518 H 1.71614 1.26942 1.13724 H 1.3373 -0.24058 2.00091 H 2.34229 -0.28338 0.53198 C -1.40365 0.81746 0.81369 H -2.30631 0.69786 0.2085 H -1.5736 0.37371 1.79836 H -1.19467 1.88377 0.93479 C -0.36003 -1.77 -0.19492 H 0.47979 -2.26914 -0.68577 H -0.52294 -2.22726 0.78474 H -1.25843 -1.90262 -0.80374 P -0.00001 0. 0.00003 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 0.271223 0.746335 -1.633978 2 1 0 1.115005 0.259637 -2.130473 3 1 0 -0.622951 0.626292 -2.251576 4 1 0 0.488530 1.812320 -1.525257 5 6 0 1.492463 0.206195 1.015180 6 1 0 1.716138 1.269420 1.137239 7 1 0 1.337300 -0.240581 2.000910 8 1 0 2.342285 -0.283382 0.531979 9 6 0 -1.403646 0.817463 0.813691 10 1 0 -2.306305 0.697858 0.208499 11 1 0 -1.573598 0.373710 1.798362 12 1 0 -1.194670 1.883773 0.934791 13 6 0 -0.360034 -1.769998 -0.194924 14 1 0 0.479788 -2.269140 -0.685770 15 1 0 -0.522944 -2.227261 0.784738 16 1 0 -1.258432 -1.902616 -0.803743 17 15 0 -0.000012 0.000000 0.000032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093321 0.000000 3 H 1.093337 1.780335 0.000000 4 H 1.093328 1.780332 1.780335 0.000000 5 C 2.966684 3.168669 3.914480 3.168807 0.000000 6 H 3.168760 3.472602 4.167615 2.981719 1.093333 7 H 3.914452 4.167488 4.762110 4.167573 1.093320 8 H 3.168751 2.981566 4.167530 3.472837 1.093328 9 C 2.966703 3.914444 3.168895 3.168714 2.966765 10 H 3.168710 4.167516 2.981740 3.472613 3.914474 11 H 3.914482 4.762073 4.167676 4.167543 3.168938 12 H 3.168782 4.167524 3.472903 2.981628 3.168819 13 C 2.966697 3.168834 3.168777 3.914441 2.966721 14 H 3.167915 2.980836 3.471499 4.166909 3.169546 15 H 3.914481 4.167253 4.167969 4.762076 3.168071 16 H 3.169555 3.474011 2.982521 4.168118 3.914459 17 P 1.816748 2.418621 2.418684 2.418612 1.816734 6 7 8 9 10 6 H 0.000000 7 H 1.780323 0.000000 8 H 1.780335 1.780333 0.000000 9 C 3.168912 3.168869 3.914489 0.000000 10 H 4.167648 4.167645 4.762023 1.093323 0.000000 11 H 3.473002 2.981896 4.167689 1.093333 1.780336 12 H 2.981815 3.472803 4.167598 1.093322 1.780345 13 C 3.914487 3.168871 3.168745 2.966713 3.168759 14 H 4.168133 3.473993 2.982456 3.914438 4.167146 15 H 4.167076 2.981020 3.471612 3.169672 3.474011 16 H 4.762068 4.167285 4.167881 3.167966 2.980795 17 P 2.418644 2.418635 2.418600 1.816721 2.418564 11 12 13 14 15 11 H 0.000000 12 H 1.780346 0.000000 13 C 3.168818 3.914450 0.000000 14 H 4.167969 4.762007 1.093331 0.000000 15 H 2.982676 4.168253 1.093328 1.780342 0.000000 16 H 3.471590 4.166930 1.093328 1.780356 1.780340 17 P 2.418641 2.418591 1.816732 2.418580 2.418659 16 17 16 H 0.000000 17 P 2.418599 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 0.269000 -0.737257 1.638461 2 1 0 1.114336 -0.250200 2.131951 3 1 0 -0.624750 -0.610672 2.255365 4 1 0 0.482962 -1.804556 1.536196 5 6 0 1.491739 -0.217018 -1.013987 6 1 0 1.712077 -1.281659 -1.129607 7 1 0 1.337906 0.224254 -2.002401 8 1 0 2.343123 0.272818 -0.533808 9 6 0 -1.406254 -0.817985 -0.808647 10 1 0 -2.308492 -0.691888 -0.204145 11 1 0 -1.574886 -0.379683 -1.795982 12 1 0 -1.200625 -1.885659 -0.923288 13 6 0 -0.354479 1.772266 0.184204 14 1 0 0.486935 2.271745 0.671970 15 1 0 -0.516026 2.224087 -0.798205 16 1 0 -1.252415 1.911385 0.792253 17 15 0 -0.000012 0.000000 -0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3079295 3.3078621 3.3078277 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 262.6399700763 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827009955 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10537372D+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 2.35D+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 3.45D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.07D-03 2.06D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.78D-06 5.17D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.28D-09 1.16D-05. 11 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.95D-12 4.60D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.48D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 269 with 54 vectors. Isotropic polarizability for W= 0.000000 60.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (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 -- -77.34289 -10.37615 -10.37615 -10.37615 -10.37614 Alpha occ. eigenvalues -- -6.80828 -4.96983 -4.96983 -4.96983 -0.99264 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89080 -0.73299 -0.63370 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60224 -0.60223 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57875 -0.53925 -0.53925 -0.53925 Alpha virt. eigenvalues -- -0.11011 -0.11010 -0.11010 -0.10152 -0.05122 Alpha virt. eigenvalues -- -0.04126 -0.04126 -0.03823 -0.03823 -0.03822 Alpha virt. eigenvalues -- 0.00634 0.00634 0.00634 0.02555 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19719 0.19720 0.19720 0.24757 Alpha virt. eigenvalues -- 0.24757 0.29676 0.43576 0.43577 0.43578 Alpha virt. eigenvalues -- 0.46739 0.46740 0.46741 0.47395 0.56971 Alpha virt. eigenvalues -- 0.56972 0.57679 0.57680 0.57681 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69739 0.69740 0.69740 Alpha virt. eigenvalues -- 0.71106 0.71601 0.71601 0.71602 0.74104 Alpha virt. eigenvalues -- 0.74104 0.81601 0.81602 0.81602 1.09557 Alpha virt. eigenvalues -- 1.09560 1.09561 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23849 1.30716 1.30716 1.50564 1.50568 Alpha virt. eigenvalues -- 1.50570 1.75088 1.85230 1.85231 1.85231 Alpha virt. eigenvalues -- 1.85329 1.87422 1.87422 1.88001 1.88001 Alpha virt. eigenvalues -- 1.88002 1.93266 1.93266 1.93266 1.96514 Alpha virt. eigenvalues -- 1.96514 1.96515 2.14679 2.14679 2.14680 Alpha virt. eigenvalues -- 2.19095 2.19095 2.19096 2.19398 2.19399 Alpha virt. eigenvalues -- 2.41953 2.47497 2.47498 2.47499 2.61130 Alpha virt. eigenvalues -- 2.61130 2.65360 2.65360 2.65360 2.67376 Alpha virt. eigenvalues -- 2.67377 2.67378 2.95812 3.00643 3.00643 Alpha virt. eigenvalues -- 3.00644 3.22452 3.22453 3.22453 3.24322 Alpha virt. eigenvalues -- 3.24323 3.25153 3.25154 3.25154 3.34964 Alpha virt. eigenvalues -- 4.26247 4.27334 4.27334 4.27335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135734 0.377509 0.377510 0.377509 -0.032230 -0.001791 2 H 0.377509 0.484077 -0.016366 -0.016366 -0.001792 -0.000137 3 H 0.377510 -0.016366 0.484075 -0.016366 0.001666 0.000006 4 H 0.377509 -0.016366 -0.016366 0.484081 -0.001792 0.000785 5 C -0.032230 -0.001792 0.001666 -0.001792 5.135740 0.377508 6 H -0.001791 -0.000137 0.000006 0.000785 0.377508 0.484072 7 H 0.001666 0.000006 -0.000029 0.000006 0.377511 -0.016366 8 H -0.001792 0.000785 0.000006 -0.000137 0.377508 -0.016366 9 C -0.032229 0.001666 -0.001791 -0.001792 -0.032225 -0.001792 10 H -0.001792 0.000006 0.000784 -0.000137 0.001666 0.000006 11 H 0.001666 -0.000029 0.000006 0.000006 -0.001791 -0.000137 12 H -0.001792 0.000006 -0.000137 0.000785 -0.001791 0.000784 13 C -0.032229 -0.001793 -0.001790 0.001666 -0.032228 0.001666 14 H -0.001797 0.000786 -0.000138 0.000006 -0.001787 0.000005 15 H 0.001666 0.000006 0.000006 -0.000029 -0.001796 0.000006 16 H -0.001787 -0.000137 0.000783 0.000005 0.001666 -0.000029 17 P 0.345196 -0.021433 -0.021435 -0.021435 0.345199 -0.021433 7 8 9 10 11 12 1 C 0.001666 -0.001792 -0.032229 -0.001792 0.001666 -0.001792 2 H 0.000006 0.000785 0.001666 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001791 0.000784 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001792 -0.000137 0.000006 0.000785 5 C 0.377511 0.377508 -0.032225 0.001666 -0.001791 -0.001791 6 H -0.016366 -0.016366 -0.001792 0.000006 -0.000137 0.000784 7 H 0.484068 -0.016365 -0.001791 0.000006 0.000784 -0.000137 8 H -0.016365 0.484073 0.001666 -0.000029 0.000006 0.000006 9 C -0.001791 0.001666 5.135731 0.377508 0.377512 0.377510 10 H 0.000006 -0.000029 0.377508 0.484074 -0.016365 -0.016365 11 H 0.000784 0.000006 0.377512 -0.016365 0.484066 -0.016364 12 H -0.000137 0.000006 0.377510 -0.016365 -0.016364 0.484071 13 C -0.001793 -0.001791 -0.032229 -0.001794 -0.001790 0.001666 14 H -0.000137 0.000783 0.001666 0.000006 0.000006 -0.000029 15 H 0.000786 -0.000138 -0.001786 -0.000137 0.000783 0.000005 16 H 0.000006 0.000006 -0.001797 0.000786 -0.000138 0.000006 17 P -0.021434 -0.021435 0.345197 -0.021434 -0.021436 -0.021436 13 14 15 16 17 1 C -0.032229 -0.001797 0.001666 -0.001787 0.345196 2 H -0.001793 0.000786 0.000006 -0.000137 -0.021433 3 H -0.001790 -0.000138 0.000006 0.000783 -0.021435 4 H 0.001666 0.000006 -0.000029 0.000005 -0.021435 5 C -0.032228 -0.001787 -0.001796 0.001666 0.345199 6 H 0.001666 0.000005 0.000006 -0.000029 -0.021433 7 H -0.001793 -0.000137 0.000786 0.000006 -0.021434 8 H -0.001791 0.000783 -0.000138 0.000006 -0.021435 9 C -0.032229 0.001666 -0.001786 -0.001797 0.345197 10 H -0.001794 0.000006 -0.000137 0.000786 -0.021434 11 H -0.001790 0.000006 0.000783 -0.000138 -0.021436 12 H 0.001666 -0.000029 0.000005 0.000006 -0.021436 13 C 5.135734 0.377507 0.377511 0.377509 0.345200 14 H 0.377507 0.484078 -0.016365 -0.016364 -0.021436 15 H 0.377511 -0.016365 0.484067 -0.016365 -0.021435 16 H 0.377509 -0.016364 -0.016365 0.484074 -0.021435 17 P 0.345200 -0.021436 -0.021435 -0.021435 13.150884 Mulliken charges: 1 1 C -0.511016 2 H 0.193208 3 H 0.193211 4 H 0.193208 5 C -0.511031 6 H 0.193215 7 H 0.193215 8 H 0.193215 9 C -0.511024 10 H 0.193212 11 H 0.193218 12 H 0.193214 13 C -0.511023 14 H 0.193210 15 H 0.193215 16 H 0.193213 17 P 0.725541 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068610 5 C 0.068613 9 C 0.068620 13 C 0.068615 17 P 0.725541 APT charges: 1 1 C -0.269368 2 H 0.068772 3 H 0.068792 4 H 0.068778 5 C -0.269388 6 H 0.068790 7 H 0.068782 8 H 0.068787 9 C -0.269385 10 H 0.068774 11 H 0.068802 12 H 0.068791 13 C -0.269381 14 H 0.068777 15 H 0.068791 16 H 0.068783 17 P 1.252104 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063027 5 C -0.063029 9 C -0.063019 13 C -0.063029 17 P 1.252104 Electronic spatial extent (au): = 603.2799 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= -31.2629 YY= -31.2633 ZZ= -31.2632 XY= -0.0001 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0003 YY= -0.0002 ZZ= -0.0001 XY= -0.0001 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2177 YYY= 1.9833 ZZZ= 1.2185 XYY= -0.7914 XXY= -0.8319 XXZ= -1.5981 XZZ= 0.5736 YZZ= -1.1516 YYZ= 0.3782 XYZ= -0.4488 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -237.0454 YYYY= -232.8204 ZZZZ= -237.5026 XXXY= 3.5631 XXXZ= -2.6750 YYYX= -3.2444 YYYZ= 2.0063 ZZZX= 0.9049 ZZZY= -6.2916 XXYY= -81.7069 XXZZ= -77.0157 YYZZ= -81.2332 XXYZ= 4.2842 YYXZ= 1.7690 ZZXY= -0.3200 N-N= 2.626399700763D+02 E-N=-1.693495720016D+03 KE= 4.978518294276D+02 Exact polarizability: 60.535 0.000 60.535 0.000 0.000 60.535 Approx polarizability: 83.314 0.000 83.313 0.000 0.000 83.313 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 --- -0.0016 0.0016 0.0030 5.3356 7.4708 9.8861 Low frequencies --- 156.8542 192.2092 192.4733 Diagonal vibrational polarizability: 3.5354395 3.5347484 3.5343848 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 -- 156.8512 192.2076 192.4727 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0146 0.0223 0.0224 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 0.00 0.00 0.00 0.01 0.02 0.01 2 1 0.18 -0.20 -0.12 -0.30 0.32 0.20 -0.03 0.09 0.02 3 1 0.10 0.26 0.10 -0.17 -0.43 -0.16 -0.01 -0.04 -0.01 4 1 -0.29 -0.06 0.02 0.48 0.10 -0.04 0.09 0.04 0.02 5 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 6 1 0.16 0.01 0.24 0.12 -0.01 0.20 -0.26 -0.02 -0.36 7 1 -0.10 -0.25 -0.10 -0.10 -0.24 -0.09 0.14 0.36 0.14 8 1 -0.06 0.25 -0.14 -0.05 0.18 -0.14 0.09 -0.37 0.20 9 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 -0.01 0.02 10 1 0.06 -0.24 0.14 0.02 -0.07 0.07 0.04 -0.18 0.12 11 1 -0.18 0.19 0.12 -0.09 0.10 0.06 -0.14 0.11 0.09 12 1 0.12 0.05 -0.26 0.01 0.03 -0.10 0.08 0.02 -0.15 13 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 14 1 -0.12 -0.05 0.25 -0.02 -0.04 0.12 -0.14 -0.05 0.26 15 1 0.28 0.06 -0.02 0.16 0.04 -0.01 0.31 0.05 -0.05 16 1 -0.16 -0.01 -0.23 -0.05 0.02 -0.11 -0.19 0.00 -0.29 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 -- 192.9321 221.1957 221.3495 Red. masses -- 1.0255 2.3361 2.3361 Frc consts -- 0.0225 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 0.02 -0.01 -0.01 -0.01 0.16 0.07 0.17 0.02 -0.02 2 1 0.04 -0.03 -0.03 -0.04 0.26 0.01 0.22 0.08 -0.16 3 1 0.04 0.00 0.02 -0.03 0.25 0.03 0.26 -0.03 0.12 4 1 0.00 -0.01 -0.02 0.01 0.15 0.25 0.24 0.04 -0.04 5 6 -0.01 0.01 -0.02 -0.09 -0.10 -0.11 0.04 -0.14 0.09 6 1 0.03 0.02 0.02 -0.20 -0.13 -0.10 -0.05 -0.17 0.21 7 1 -0.05 -0.03 -0.03 -0.19 -0.14 -0.11 0.18 -0.22 0.04 8 1 -0.02 0.07 -0.06 0.02 -0.16 -0.25 0.05 -0.19 0.14 9 6 0.00 0.00 0.01 0.10 -0.04 -0.14 -0.04 0.15 -0.07 10 1 -0.09 0.38 -0.20 0.00 -0.13 -0.27 -0.05 0.22 -0.10 11 1 0.26 -0.30 -0.17 0.22 -0.01 -0.15 0.05 0.27 -0.04 12 1 -0.19 -0.08 0.41 0.20 -0.02 -0.16 -0.18 0.14 -0.17 13 6 -0.01 0.00 0.02 0.00 -0.02 0.17 -0.17 -0.03 0.00 14 1 -0.15 -0.07 0.34 0.01 -0.10 0.23 -0.27 0.11 0.02 15 1 0.34 0.08 0.00 -0.03 0.14 0.25 -0.24 -0.06 0.00 16 1 -0.21 -0.02 -0.28 0.02 -0.12 0.23 -0.21 -0.19 -0.02 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 -- 268.9759 269.2215 269.3220 Red. masses -- 2.4728 2.4733 2.4731 Frc consts -- 0.1054 0.1056 0.1057 IR Inten -- 1.7654 1.7668 1.7657 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.15 0.01 -0.13 0.01 0.08 0.08 -0.02 0.12 2 1 0.01 0.32 -0.13 -0.20 -0.01 0.23 0.10 0.05 0.01 3 1 0.04 0.26 0.02 -0.26 0.14 -0.14 0.12 -0.02 0.19 4 1 0.08 0.14 0.27 -0.20 -0.01 0.21 0.12 -0.01 0.16 5 6 0.10 0.10 0.06 0.05 0.02 -0.14 -0.10 0.11 -0.02 6 1 0.29 0.15 0.01 0.07 0.04 -0.23 0.03 0.15 -0.18 7 1 0.20 0.17 0.07 -0.12 0.07 -0.09 -0.28 0.20 0.05 8 1 -0.07 0.20 0.25 0.09 0.04 -0.23 -0.10 0.18 -0.09 9 6 -0.15 0.00 -0.01 -0.01 0.13 0.07 0.01 0.07 -0.13 10 1 -0.07 0.11 0.09 0.07 0.27 0.17 -0.09 0.07 -0.28 11 1 -0.19 0.04 0.02 -0.04 0.21 0.11 0.24 0.25 -0.09 12 1 -0.28 -0.02 -0.04 -0.22 0.10 0.01 -0.06 0.08 -0.27 13 6 0.08 -0.10 0.07 -0.11 -0.10 -0.02 0.06 -0.04 -0.13 14 1 0.14 -0.25 0.12 -0.24 0.10 0.00 0.09 -0.01 -0.22 15 1 0.09 0.06 0.15 -0.20 -0.15 -0.03 0.14 -0.23 -0.23 16 1 0.12 -0.09 0.14 -0.16 -0.28 -0.05 0.05 0.18 -0.19 17 15 -0.03 -0.09 -0.08 0.12 -0.04 0.00 -0.03 -0.08 0.10 10 11 12 A A A Frequencies -- 613.8566 754.2622 754.3232 Red. masses -- 3.9133 3.5842 3.5858 Frc consts -- 0.8688 1.2014 1.2021 IR Inten -- 0.0000 4.2150 4.2211 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.10 0.23 -0.03 0.05 -0.21 0.00 -0.11 0.17 2 1 0.04 -0.10 0.22 -0.07 0.19 -0.27 0.02 0.05 -0.02 3 1 0.03 -0.10 0.22 -0.04 0.19 -0.26 0.08 -0.06 0.27 4 1 0.04 -0.10 0.22 0.00 0.04 0.02 0.10 -0.10 0.32 5 6 0.21 -0.03 -0.14 -0.03 -0.04 0.04 -0.01 -0.02 -0.05 6 1 0.20 -0.03 -0.14 0.18 0.02 -0.15 0.15 0.01 0.01 7 1 0.20 -0.03 -0.14 -0.21 0.10 0.13 0.22 0.02 -0.07 8 1 0.21 -0.03 -0.13 -0.10 0.09 0.02 -0.18 0.04 0.19 9 6 -0.20 -0.12 -0.11 0.06 -0.02 0.04 0.24 0.14 0.12 10 1 -0.19 -0.11 -0.11 0.06 0.13 0.01 0.30 0.16 0.19 11 1 -0.19 -0.11 -0.11 0.17 0.18 0.11 0.17 0.10 0.12 12 1 -0.19 -0.12 -0.11 -0.18 -0.05 -0.13 0.24 0.14 0.17 13 6 -0.05 0.25 0.03 -0.06 0.30 0.05 -0.05 0.08 -0.03 14 1 -0.04 0.24 0.03 -0.06 0.35 0.01 0.07 -0.17 0.03 15 1 -0.05 0.24 0.02 -0.04 0.20 0.00 0.00 0.30 0.07 16 1 -0.05 0.24 0.03 -0.08 0.36 0.01 0.03 0.14 0.08 17 15 0.00 0.00 0.00 0.04 -0.17 0.05 -0.11 -0.06 -0.13 13 14 15 A A A Frequencies -- 754.3625 821.7350 821.8573 Red. masses -- 3.5856 1.1709 1.1708 Frc consts -- 1.2022 0.4658 0.4660 IR Inten -- 4.2198 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 -0.13 0.04 -0.06 -0.03 -0.05 -0.02 0.00 2 1 0.02 0.09 -0.29 -0.11 0.16 0.01 0.02 0.16 -0.30 3 1 0.06 -0.05 0.08 -0.08 0.26 -0.26 0.12 -0.03 0.23 4 1 0.03 0.11 -0.26 -0.01 -0.10 0.42 0.14 0.01 0.08 5 6 0.27 -0.04 -0.17 -0.02 0.04 -0.04 0.01 -0.05 0.02 6 1 0.29 -0.04 -0.21 -0.13 -0.02 0.22 0.22 0.03 -0.20 7 1 0.23 -0.03 -0.16 0.31 -0.10 -0.15 -0.19 0.12 0.12 8 1 0.28 -0.03 -0.20 -0.06 -0.08 0.15 -0.07 0.12 -0.02 9 6 0.04 0.05 0.08 -0.02 0.03 0.00 -0.02 0.06 -0.03 10 1 -0.11 -0.08 -0.13 -0.07 -0.11 -0.05 0.00 -0.17 0.05 11 1 0.25 0.09 0.07 -0.01 -0.10 -0.05 -0.20 -0.26 -0.13 12 1 0.19 0.09 0.01 0.18 0.05 0.09 0.31 0.09 0.23 13 6 -0.02 -0.08 0.02 0.00 -0.01 0.07 0.06 0.01 0.01 14 1 0.09 -0.16 -0.08 -0.02 0.21 -0.13 -0.17 0.36 0.04 15 1 0.12 -0.22 -0.06 0.08 -0.40 -0.13 -0.14 -0.12 -0.02 16 1 0.00 0.21 -0.02 -0.09 0.22 -0.12 -0.05 -0.30 -0.08 17 15 -0.13 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 821.9311 971.8546 971.8817 Red. masses -- 1.1709 1.3000 1.3001 Frc consts -- 0.4660 0.7234 0.7235 IR Inten -- 0.0000 0.0002 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.01 -0.08 0.02 0.02 0.02 0.07 0.03 2 1 -0.01 -0.15 0.27 0.07 0.03 -0.23 0.06 -0.21 0.24 3 1 -0.09 -0.01 -0.18 0.11 -0.16 0.32 -0.04 -0.14 -0.02 4 1 -0.12 0.01 -0.12 0.10 0.07 -0.16 -0.10 0.08 -0.32 5 6 -0.04 -0.04 -0.04 -0.03 0.04 -0.06 -0.03 -0.07 -0.03 6 1 0.30 0.03 -0.04 -0.11 0.00 0.22 0.30 0.01 -0.11 7 1 0.21 0.10 -0.01 0.33 -0.08 -0.17 0.08 0.12 0.03 8 1 -0.31 0.12 0.29 -0.09 -0.07 0.17 -0.26 0.12 0.19 9 6 -0.04 0.01 0.06 0.04 -0.07 0.01 0.04 0.01 -0.07 10 1 -0.29 -0.19 -0.28 0.08 0.19 0.03 0.24 0.12 0.22 11 1 0.32 0.09 0.03 0.10 0.19 0.11 -0.29 -0.11 -0.07 12 1 0.18 0.06 -0.09 -0.31 -0.11 -0.18 -0.08 -0.03 0.11 13 6 0.03 0.01 -0.02 0.07 0.01 0.03 -0.03 -0.01 0.08 14 1 -0.09 0.11 0.09 -0.13 0.35 0.02 0.05 0.05 -0.12 15 1 -0.11 0.11 0.05 -0.09 -0.18 -0.03 0.12 -0.31 -0.09 16 1 0.00 -0.27 0.00 -0.05 -0.22 -0.10 -0.07 0.31 -0.06 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 -- 1012.8801 1012.9276 1012.9690 Red. masses -- 1.5945 1.5942 1.5943 Frc consts -- 0.9638 0.9637 0.9638 IR Inten -- 77.6438 77.6270 77.6367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.04 0.05 0.02 0.03 -0.08 -0.02 0.02 2 1 0.12 -0.20 0.07 0.00 -0.14 0.27 0.05 0.08 -0.28 3 1 0.01 -0.25 0.15 -0.07 -0.03 -0.13 0.13 -0.09 0.33 4 1 -0.04 0.12 -0.43 -0.11 -0.01 -0.04 0.16 0.03 0.01 5 6 0.00 0.09 0.01 0.06 0.00 0.08 -0.03 -0.04 0.02 6 1 -0.35 -0.01 0.22 -0.09 0.00 -0.18 0.13 0.01 -0.10 7 1 0.07 -0.17 -0.11 -0.38 -0.01 0.14 -0.12 0.10 0.10 8 1 0.17 -0.16 -0.06 0.25 0.02 -0.30 -0.12 0.10 0.05 9 6 -0.04 0.08 0.02 0.02 -0.03 0.06 -0.05 -0.02 0.07 10 1 -0.14 -0.25 -0.07 -0.06 0.07 -0.08 -0.26 -0.11 -0.24 11 1 0.01 -0.19 -0.11 0.23 0.17 0.10 0.30 0.11 0.06 12 1 0.38 0.14 0.16 -0.06 -0.02 -0.13 0.05 0.02 -0.17 13 6 -0.01 0.03 0.02 0.06 0.00 0.08 -0.08 -0.03 0.06 14 1 0.00 0.05 -0.03 -0.09 0.39 -0.07 0.14 -0.17 -0.16 15 1 0.02 0.00 0.00 -0.04 -0.38 -0.09 0.21 -0.20 -0.07 16 1 -0.02 0.12 -0.01 -0.11 -0.03 -0.16 -0.03 0.43 0.00 17 15 0.03 -0.09 -0.02 -0.06 0.00 -0.07 0.07 0.03 -0.05 22 23 24 A A A Frequencies -- 1360.3202 1360.3470 1360.4344 Red. masses -- 1.2062 1.2062 1.2061 Frc consts -- 1.3151 1.3151 1.3152 IR Inten -- 20.9556 20.9554 20.9398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.10 0.00 0.00 0.00 0.00 0.00 0.01 2 1 -0.08 -0.31 0.38 0.01 0.00 -0.01 0.02 0.00 -0.03 3 1 0.25 -0.24 0.36 -0.01 -0.02 -0.02 -0.02 0.01 -0.02 4 1 0.04 -0.01 0.49 -0.02 0.00 -0.01 0.02 0.01 -0.03 5 6 0.02 0.00 -0.02 0.01 0.00 -0.01 -0.09 0.01 0.06 6 1 -0.10 -0.04 0.09 -0.05 -0.01 0.02 0.37 0.13 -0.26 7 1 -0.13 0.04 0.03 -0.06 0.00 0.01 0.44 -0.14 -0.10 8 1 -0.07 0.02 0.12 -0.03 0.01 0.05 0.26 -0.15 -0.36 9 6 -0.03 -0.01 -0.02 0.08 0.05 0.05 -0.03 -0.02 -0.01 10 1 0.08 0.07 0.12 -0.21 -0.24 -0.30 0.08 0.08 0.12 11 1 0.13 0.11 0.01 -0.32 -0.29 -0.05 0.14 0.09 0.01 12 1 0.14 0.01 0.09 -0.39 -0.03 -0.19 0.15 0.02 0.06 13 6 -0.01 0.04 0.00 -0.01 0.08 0.01 -0.02 0.06 0.01 14 1 0.09 -0.16 0.03 0.20 -0.31 0.03 0.15 -0.23 0.01 15 1 0.03 -0.16 -0.10 0.04 -0.32 -0.17 0.06 -0.23 -0.13 16 1 -0.01 -0.19 0.04 -0.06 -0.36 0.03 -0.04 -0.27 0.04 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1387.9532 1453.5908 1453.7137 Red. masses -- 1.1842 1.0491 1.0491 Frc consts -- 1.3441 1.3061 1.3063 IR Inten -- 0.0000 0.0002 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.06 -0.03 -0.01 0.00 -0.01 0.00 0.00 2 1 0.05 0.18 -0.22 0.06 -0.25 0.08 0.08 -0.11 -0.04 3 1 -0.14 0.14 -0.21 0.00 0.31 -0.03 -0.05 0.02 -0.06 4 1 -0.02 0.01 -0.29 0.42 0.09 -0.06 0.12 0.03 0.04 5 6 0.05 -0.01 -0.04 0.02 0.00 0.03 -0.01 -0.04 0.00 6 1 -0.23 -0.08 0.16 -0.22 -0.01 -0.32 -0.13 -0.07 0.18 7 1 -0.27 0.08 0.06 0.10 -0.22 -0.09 0.21 0.33 0.12 8 1 -0.16 0.09 0.22 -0.13 0.23 0.04 0.00 0.23 -0.27 9 6 -0.05 -0.03 -0.03 0.01 0.01 -0.03 -0.02 0.02 0.01 10 1 0.14 0.15 0.20 -0.02 -0.31 0.00 0.11 -0.11 0.21 11 1 0.22 0.19 0.03 0.05 0.24 0.07 0.24 -0.22 -0.14 12 1 0.26 0.02 0.12 -0.20 -0.07 0.36 -0.10 0.02 -0.18 13 6 -0.01 0.06 0.01 0.00 0.00 0.00 0.04 0.01 -0.01 14 1 0.15 -0.24 0.02 0.03 -0.02 -0.02 -0.03 -0.19 0.28 15 1 0.04 -0.25 -0.14 -0.05 0.01 0.02 -0.42 -0.13 0.00 16 1 -0.04 -0.28 0.04 -0.04 0.00 -0.06 -0.04 0.21 -0.15 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 -- 1453.7947 1461.1636 1461.2030 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3064 1.3124 1.3125 IR Inten -- 0.0000 0.0005 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 -0.03 -0.01 0.00 -0.01 0.02 0.01 2 1 -0.26 0.20 0.23 0.03 -0.19 0.09 0.23 -0.19 -0.18 3 1 0.19 0.26 0.20 0.01 0.28 -0.02 -0.16 -0.17 -0.18 4 1 -0.04 -0.01 -0.22 0.34 0.07 -0.06 0.09 0.02 0.18 5 6 -0.01 0.01 -0.01 0.00 0.03 -0.01 -0.02 -0.01 -0.02 6 1 0.17 0.03 0.12 0.20 0.06 -0.01 0.15 -0.01 0.32 7 1 -0.12 0.02 0.01 -0.22 -0.17 -0.06 -0.03 0.27 0.11 8 1 0.07 -0.20 0.07 0.05 -0.29 0.20 0.11 -0.13 -0.11 9 6 -0.01 0.02 -0.01 0.00 -0.02 0.02 0.02 -0.01 -0.02 10 1 0.08 -0.21 0.18 -0.06 0.32 -0.14 -0.10 -0.03 -0.17 11 1 0.21 -0.09 -0.09 -0.20 -0.05 0.03 -0.17 0.27 0.14 12 1 -0.16 -0.01 -0.01 0.23 0.05 -0.16 0.01 -0.04 0.29 13 6 0.01 0.00 0.04 0.03 0.01 -0.01 0.01 0.00 0.03 14 1 0.22 -0.06 -0.28 -0.02 -0.16 0.23 0.18 -0.06 -0.22 15 1 -0.12 0.17 0.12 -0.34 -0.11 0.00 -0.10 0.14 0.10 16 1 -0.25 -0.08 -0.33 -0.03 0.17 -0.12 -0.20 -0.06 -0.27 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 -- 1480.7294 1480.7641 1480.8186 Red. masses -- 1.0411 1.0411 1.0411 Frc consts -- 1.3449 1.3449 1.3450 IR Inten -- 25.6245 25.6092 25.6246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.01 0.01 0.01 0.00 0.03 0.01 2 1 0.11 -0.28 0.04 0.05 0.03 -0.10 0.24 -0.17 -0.23 3 1 -0.05 0.26 -0.09 -0.06 -0.14 -0.05 -0.19 -0.26 -0.20 4 1 0.41 0.08 -0.01 -0.11 -0.02 0.06 0.01 0.00 0.24 5 6 -0.01 0.00 -0.02 -0.01 0.02 -0.01 0.01 0.02 0.01 6 1 0.13 0.00 0.26 0.28 0.06 0.09 -0.01 0.04 -0.27 7 1 -0.07 0.20 0.09 -0.24 -0.08 -0.02 -0.11 -0.32 -0.12 8 1 0.09 -0.14 -0.05 0.10 -0.35 0.17 -0.08 -0.05 0.22 9 6 -0.01 0.01 0.01 0.00 0.02 -0.02 -0.02 0.01 0.01 10 1 0.07 -0.04 0.13 0.04 -0.39 0.13 0.12 -0.01 0.21 11 1 0.13 -0.18 -0.10 0.21 0.13 0.00 0.21 -0.25 -0.15 12 1 -0.06 0.02 -0.17 -0.27 -0.07 0.25 -0.04 0.03 -0.26 13 6 -0.03 -0.01 0.00 0.01 0.00 -0.03 0.00 -0.01 0.02 14 1 -0.07 0.22 -0.14 -0.17 -0.02 0.31 0.13 -0.01 -0.20 15 1 0.42 0.04 -0.05 -0.09 -0.17 -0.08 -0.02 0.14 0.08 16 1 0.13 -0.16 0.26 0.16 0.16 0.17 -0.14 -0.06 -0.18 17 15 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 3063.2956 3063.3046 3063.3227 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7115 5.7115 5.7116 IR Inten -- 4.8667 4.8704 4.8699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 0.00 0.01 -0.02 0.00 0.01 -0.02 2 1 -0.29 -0.17 -0.16 0.20 0.12 0.11 0.16 0.10 0.09 3 1 0.31 -0.05 -0.20 -0.21 0.03 0.14 -0.18 0.03 0.12 4 1 -0.07 0.36 0.04 0.05 -0.25 -0.03 0.04 -0.22 -0.02 5 6 0.01 0.00 -0.01 0.03 0.00 -0.02 0.00 0.00 0.00 6 1 -0.02 0.13 0.01 -0.09 0.47 0.05 -0.01 0.04 0.00 7 1 0.02 -0.06 0.13 0.08 -0.20 0.43 0.01 -0.02 0.04 8 1 -0.10 -0.06 -0.06 -0.37 -0.22 -0.22 -0.04 -0.02 -0.02 9 6 0.01 0.00 0.00 0.01 0.01 0.01 -0.03 -0.02 -0.02 10 1 -0.07 0.01 0.05 -0.15 0.02 0.10 0.37 -0.06 -0.26 11 1 -0.01 0.04 -0.08 -0.03 0.08 -0.18 0.06 -0.19 0.41 12 1 0.02 -0.09 -0.01 0.04 -0.19 -0.02 -0.09 0.44 0.04 13 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 1 0.32 0.18 0.19 0.02 0.01 0.01 0.21 0.12 0.12 15 1 -0.06 0.16 -0.37 0.00 0.01 -0.03 -0.04 0.11 -0.26 16 1 -0.34 0.04 0.23 -0.02 0.00 0.01 -0.23 0.03 0.16 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 -- 3065.4019 3156.6568 3156.6841 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7205 6.4921 6.4922 IR Inten -- 0.0001 0.0006 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.04 0.01 0.01 -0.01 -0.04 -0.02 2 1 0.22 0.13 0.13 0.17 0.11 0.11 0.25 0.14 0.14 3 1 -0.24 0.04 0.16 0.33 -0.05 -0.23 -0.05 0.00 0.03 4 1 0.06 -0.28 -0.03 0.03 -0.17 -0.02 -0.08 0.37 0.04 5 6 -0.02 0.00 0.01 -0.02 0.02 -0.03 0.02 0.04 0.02 6 1 0.05 -0.28 -0.03 0.04 -0.21 -0.03 0.07 -0.32 -0.03 7 1 -0.04 0.12 -0.26 0.06 -0.16 0.36 0.00 0.03 -0.05 8 1 0.22 0.13 0.13 0.14 0.09 0.08 -0.30 -0.17 -0.17 9 6 0.02 0.01 0.01 0.02 -0.04 0.01 -0.02 0.00 0.04 10 1 -0.24 0.04 0.16 -0.10 0.01 0.07 0.30 -0.04 -0.20 11 1 -0.04 0.12 -0.26 -0.04 0.10 -0.24 -0.05 0.14 -0.30 12 1 0.06 -0.28 -0.03 -0.07 0.37 0.04 0.00 -0.03 0.00 13 6 0.00 -0.02 0.00 0.05 0.01 0.01 0.01 0.01 -0.04 14 1 0.22 0.13 0.13 -0.32 -0.19 -0.19 0.05 0.03 0.02 15 1 -0.04 0.12 -0.26 -0.01 0.06 -0.13 0.06 -0.15 0.33 16 1 -0.24 0.03 0.16 -0.22 0.03 0.16 -0.26 0.04 0.17 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 -- 3157.1457 3157.1577 3157.1779 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4823 6.4823 6.4824 IR Inten -- 0.0013 0.0017 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.01 0.01 0.05 0.02 0.02 0.02 0.01 2 1 -0.22 -0.13 -0.14 -0.26 -0.14 -0.15 -0.18 -0.10 -0.11 3 1 -0.40 0.06 0.28 0.09 0.00 -0.06 -0.05 0.01 0.04 4 1 -0.03 0.19 0.02 0.09 -0.42 -0.04 0.04 -0.16 -0.02 5 6 -0.02 0.03 -0.04 0.01 0.00 0.01 -0.02 -0.05 -0.02 6 1 0.05 -0.27 -0.04 0.01 -0.02 0.00 -0.09 0.41 0.04 7 1 0.07 -0.20 0.44 -0.01 0.04 -0.08 0.00 -0.01 0.00 8 1 0.16 0.10 0.09 -0.09 -0.05 -0.05 0.33 0.19 0.19 9 6 -0.01 -0.02 0.03 0.02 -0.05 0.02 -0.03 0.02 0.04 10 1 0.16 -0.03 -0.10 -0.09 0.01 0.07 0.38 -0.05 -0.25 11 1 -0.05 0.12 -0.27 -0.05 0.13 -0.30 -0.04 0.09 -0.20 12 1 -0.02 0.11 0.02 -0.08 0.43 0.05 0.04 -0.23 -0.02 13 6 -0.02 -0.01 0.02 -0.03 0.00 -0.04 0.03 0.01 -0.03 14 1 0.08 0.05 0.05 0.34 0.20 0.19 -0.13 -0.08 -0.09 15 1 -0.03 0.08 -0.17 0.05 -0.17 0.36 0.04 -0.09 0.19 16 1 0.24 -0.04 -0.16 0.02 0.00 -0.03 -0.32 0.05 0.22 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 -- 3159.0719 3159.0920 3159.1019 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4948 6.4949 6.4950 IR Inten -- 3.7169 3.7165 3.7168 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.02 0.00 0.02 -0.04 -0.02 2 1 -0.24 -0.14 -0.14 0.30 0.17 0.18 0.08 0.04 0.04 3 1 -0.11 0.02 0.08 0.26 -0.04 -0.18 -0.29 0.03 0.20 4 1 0.04 -0.16 -0.02 -0.02 0.08 0.01 -0.09 0.44 0.04 5 6 0.03 0.00 0.05 0.00 -0.04 0.00 0.00 -0.04 0.01 6 1 0.01 -0.02 0.01 -0.06 0.30 0.03 -0.08 0.38 0.04 7 1 -0.06 0.17 -0.38 -0.03 0.07 -0.16 -0.03 0.08 -0.19 8 1 -0.34 -0.20 -0.19 0.12 0.06 0.07 0.13 0.07 0.08 9 6 0.00 -0.02 0.03 -0.02 -0.02 0.04 0.03 -0.05 -0.01 10 1 0.12 -0.02 -0.08 0.27 -0.04 -0.17 -0.30 0.04 0.20 11 1 -0.04 0.11 -0.25 -0.06 0.16 -0.35 -0.01 0.04 -0.11 12 1 -0.02 0.11 0.02 -0.02 0.07 0.02 -0.09 0.48 0.05 13 6 0.03 0.00 0.05 -0.04 -0.01 0.03 0.02 0.00 -0.01 14 1 -0.33 -0.20 -0.19 0.17 0.10 0.11 -0.07 -0.04 -0.04 15 1 -0.06 0.18 -0.39 -0.05 0.10 -0.23 0.01 -0.02 0.05 16 1 0.01 0.00 0.01 0.38 -0.06 -0.26 -0.14 0.02 0.10 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 -- 545.58031 545.59142 545.59710 X 0.99985 -0.01393 -0.01072 Y 0.01365 0.99959 -0.02505 Z 0.01106 0.02490 0.99963 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15876 0.15875 0.15875 Rotational constants (GHZ): 3.30793 3.30786 3.30783 Zero-point vibrational energy 400878.3 (Joules/Mol) 95.81221 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 225.67 276.54 276.92 277.59 318.25 (Kelvin) 318.47 387.00 387.35 387.49 883.20 1085.21 1085.30 1085.36 1182.29 1182.47 1182.57 1398.28 1398.32 1457.31 1457.38 1457.43 1957.19 1957.23 1957.36 1996.95 2091.39 2091.57 2091.68 2102.29 2102.34 2130.44 2130.49 2130.57 4407.39 4407.41 4407.43 4410.42 4541.72 4541.76 4542.42 4542.44 4542.47 4545.19 4545.22 4545.24 Zero-point correction= 0.152686 (Hartree/Particle) Thermal correction to Energy= 0.161219 Thermal correction to Enthalpy= 0.162163 Thermal correction to Gibbs Free Energy= 0.121143 Sum of electronic and zero-point Energies= -500.674323 Sum of electronic and thermal Energies= -500.665791 Sum of electronic and thermal Enthalpies= -500.664847 Sum of electronic and thermal Free Energies= -500.705867 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.166 30.309 86.334 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.588 Vibrational 99.389 24.347 20.307 Vibration 1 0.621 1.895 2.587 Vibration 2 0.634 1.851 2.206 Vibration 3 0.634 1.850 2.204 Vibration 4 0.635 1.850 2.199 Vibration 5 0.648 1.809 1.949 Vibration 6 0.648 1.809 1.948 Vibration 7 0.673 1.730 1.603 Vibration 8 0.674 1.730 1.601 Vibration 9 0.674 1.730 1.601 Vibration 10 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.189762D-55 -55.721791 -128.304164 Total V=0 0.322821D+15 14.508962 33.408119 Vib (Bot) 0.385090D-68 -68.414438 -157.530064 Vib (Bot) 1 0.129014D+01 0.110636 0.254748 Vib (Bot) 2 0.104043D+01 0.017214 0.039636 Vib (Bot) 3 0.103890D+01 0.016572 0.038160 Vib (Bot) 4 0.103625D+01 0.015464 0.035607 Vib (Bot) 5 0.893799D+00 -0.048760 -0.112275 Vib (Bot) 6 0.893120D+00 -0.049090 -0.113035 Vib (Bot) 7 0.718883D+00 -0.143342 -0.330056 Vib (Bot) 8 0.718138D+00 -0.143792 -0.331094 Vib (Bot) 9 0.717833D+00 -0.143977 -0.331518 Vib (Bot) 10 0.239776D+00 -0.620195 -1.428051 Vib (V=0) 0.655110D+02 1.816314 4.182219 Vib (V=0) 1 0.188364D+01 0.274997 0.633205 Vib (V=0) 2 0.165434D+01 0.218624 0.503401 Vib (V=0) 3 0.165296D+01 0.218261 0.502565 Vib (V=0) 4 0.165057D+01 0.217634 0.501120 Vib (V=0) 5 0.152415D+01 0.183027 0.421435 Vib (V=0) 6 0.152355D+01 0.182858 0.421046 Vib (V=0) 7 0.137567D+01 0.138513 0.318939 Vib (V=0) 8 0.137506D+01 0.138320 0.318494 Vib (V=0) 9 0.137481D+01 0.138241 0.318312 Vib (V=0) 10 0.105452D+01 0.023055 0.053086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144260D+06 5.159146 11.879372 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025628 -0.000039727 0.000101964 2 1 -0.000016561 0.000006420 0.000013878 3 1 0.000023999 -0.000004122 0.000026691 4 1 -0.000003056 -0.000024316 -0.000000860 5 6 -0.000079790 -0.000006442 -0.000056936 6 1 -0.000012205 -0.000026697 -0.000009747 7 1 -0.000002204 0.000006768 -0.000021560 8 1 -0.000021025 0.000008726 0.000010075 9 6 0.000079684 -0.000052232 -0.000034649 10 1 0.000019894 0.000003104 0.000010383 11 1 0.000008833 0.000010375 -0.000026546 12 1 -0.000001644 -0.000023805 -0.000005783 13 6 0.000024639 0.000096140 0.000013131 14 1 -0.000021290 0.000013665 0.000016283 15 1 0.000001117 0.000017509 -0.000023749 16 1 0.000022684 0.000002774 0.000011540 17 15 0.000002552 0.000011860 -0.000024117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101964 RMS 0.000032010 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 --- 0.00094 0.00147 0.00148 0.00148 0.00416 Eigenvalues --- 0.00416 0.00713 0.00715 0.00715 0.03870 Eigenvalues --- 0.03870 0.03871 0.03916 0.05228 0.05229 Eigenvalues --- 0.05229 0.06184 0.06185 0.09887 0.09888 Eigenvalues --- 0.09889 0.10171 0.10171 0.10172 0.11144 Eigenvalues --- 0.11145 0.15983 0.15984 0.15985 0.20322 Eigenvalues --- 0.35727 0.35728 0.35730 0.56624 0.64902 Eigenvalues --- 0.64906 0.64906 0.72706 0.72707 0.72707 Eigenvalues --- 0.83494 0.83497 0.83498 0.86494 0.86494 Angle between quadratic step and forces= 69.16 degrees. Linear search not attempted -- first point. TrRot= 0.000005 0.000008 -0.000022 0.000001 0.000013 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.51254 -0.00003 0.00000 -0.00028 -0.00032 0.51222 Y1 1.41037 -0.00004 0.00000 -0.00015 -0.00014 1.41022 Z1 -3.08777 0.00010 0.00000 0.00056 0.00054 -3.08724 X2 2.10705 -0.00002 0.00000 -0.00048 -0.00053 2.10652 Y2 0.49064 0.00001 0.00000 -0.00015 -0.00014 0.49051 Z2 -4.02601 0.00001 0.00000 0.00033 0.00028 -4.02573 X3 -1.17721 0.00002 0.00000 -0.00033 -0.00038 -1.17759 Y3 1.18352 0.00000 0.00000 -0.00014 -0.00014 1.18338 Z3 -4.25486 0.00003 0.00000 0.00078 0.00078 -4.25408 X4 0.92319 0.00000 0.00000 -0.00018 -0.00022 0.92296 Y4 3.42479 -0.00002 0.00000 -0.00022 -0.00021 3.42458 Z4 -2.88232 0.00000 0.00000 0.00037 0.00034 -2.88198 X5 2.82035 -0.00008 0.00000 -0.00052 -0.00050 2.81985 Y5 0.38965 -0.00001 0.00000 -0.00010 -0.00009 0.38956 Z5 1.91841 -0.00006 0.00000 -0.00049 -0.00055 1.91787 X6 3.24303 -0.00001 0.00000 -0.00036 -0.00034 3.24269 Y6 2.39886 -0.00003 0.00000 -0.00019 -0.00018 2.39868 Z6 2.14907 -0.00001 0.00000 -0.00071 -0.00078 2.14829 X7 2.52713 0.00000 0.00000 -0.00062 -0.00057 2.52656 Y7 -0.45463 0.00001 0.00000 0.00019 0.00020 -0.45443 Z7 3.78117 -0.00002 0.00000 -0.00043 -0.00049 3.78069 X8 4.42628 -0.00002 0.00000 -0.00055 -0.00053 4.42575 Y8 -0.53551 0.00001 0.00000 -0.00031 -0.00029 -0.53580 Z8 1.00529 0.00001 0.00000 -0.00017 -0.00025 1.00504 X9 -2.65251 0.00008 0.00000 0.00066 0.00068 -2.65182 Y9 1.54478 -0.00005 0.00000 -0.00038 -0.00038 1.54440 Z9 1.53765 -0.00003 0.00000 -0.00005 -0.00004 1.53762 X10 -4.35828 0.00002 0.00000 0.00041 0.00041 -4.35787 Y10 1.31876 0.00000 0.00000 -0.00052 -0.00052 1.31824 Z10 0.39401 0.00001 0.00000 0.00046 0.00050 0.39451 X11 -2.97367 0.00001 0.00000 0.00113 0.00117 -2.97250 Y11 0.70621 0.00001 0.00000 -0.00016 -0.00016 0.70605 Z11 3.39841 -0.00003 0.00000 0.00004 0.00006 3.39847 X12 -2.25760 0.00000 0.00000 0.00044 0.00046 -2.25714 Y12 3.55982 -0.00002 0.00000 -0.00038 -0.00037 3.55944 Z12 1.76650 -0.00001 0.00000 -0.00028 -0.00027 1.76623 X13 -0.68037 0.00002 0.00000 0.00017 0.00017 -0.68019 Y13 -3.34481 0.00010 0.00000 0.00066 0.00067 -3.34415 Z13 -0.36835 0.00001 0.00000 -0.00002 -0.00003 -0.36838 X14 0.90667 -0.00002 0.00000 0.00112 0.00112 0.90778 Y14 -4.28805 0.00001 0.00000 0.00006 0.00007 -4.28799 Z14 -1.29592 0.00002 0.00000 0.00240 0.00236 -1.29355 X15 -0.98822 0.00000 0.00000 -0.00237 -0.00233 -0.99055 Y15 -4.20891 0.00002 0.00000 0.00127 0.00127 -4.20764 Z15 1.48294 -0.00002 0.00000 -0.00024 -0.00025 1.48269 X16 -2.37809 0.00002 0.00000 0.00168 0.00168 -2.37642 Y16 -3.59542 0.00000 0.00000 0.00037 0.00038 -3.59505 Z16 -1.51885 0.00001 0.00000 -0.00208 -0.00207 -1.52092 X17 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 Y17 0.00000 0.00001 0.00000 0.00004 0.00005 0.00005 Z17 0.00006 -0.00002 0.00000 -0.00013 -0.00015 -0.00009 Item Value Threshold Converged? 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THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 16 minutes 49.9 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 18:01:47 2014.