Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102208/Gau-18777.inp" -scrdir="/home/scan-user-1/run/102208/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18778. 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 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8293347.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- P(CH3)4 FrequencyTd ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. 0. 0. C 1.04868 1.04868 1.04868 H 0.42464 1.68344 1.68344 H 1.68344 0.42464 1.68344 H 1.68344 1.68344 0.42464 C -1.04868 -1.04868 1.04868 H -1.68344 -0.42464 1.68344 H -1.68344 -1.68344 0.42464 H -0.42464 -1.68344 1.68344 C -1.04868 1.04868 -1.04868 H -0.42464 1.68344 -1.68344 H -1.68344 0.42464 -1.68344 H -1.68344 1.68344 -0.42464 C 1.04868 -1.04868 -1.04868 H 0.42464 -1.68344 -1.68344 H 1.68344 -0.42464 -1.68344 H 1.68344 -1.68344 -0.42464 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 15 0 0.000000 0.000000 0.000000 2 6 0 1.048681 1.048681 1.048681 3 1 0 0.424636 1.683442 1.683442 4 1 0 1.683442 0.424636 1.683442 5 1 0 1.683442 1.683442 0.424636 6 6 0 -1.048681 -1.048681 1.048681 7 1 0 -1.683442 -0.424636 1.683442 8 1 0 -1.683442 -1.683442 0.424636 9 1 0 -0.424636 -1.683442 1.683442 10 6 0 -1.048681 1.048681 -1.048681 11 1 0 -0.424636 1.683442 -1.683442 12 1 0 -1.683442 0.424636 -1.683442 13 1 0 -1.683442 1.683442 -0.424636 14 6 0 1.048681 -1.048681 -1.048681 15 1 0 0.424636 -1.683442 -1.683442 16 1 0 1.683442 -0.424636 -1.683442 17 1 0 1.683442 -1.683442 -0.424636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816369 0.000000 3 H 2.418320 1.093286 0.000000 4 H 2.418320 1.093286 1.780221 0.000000 5 H 2.418320 1.093286 1.780221 1.780221 0.000000 6 C 1.816369 2.966118 3.168293 3.168293 3.913876 7 H 2.418320 3.168293 2.981272 3.472344 4.167073 8 H 2.418320 3.913876 4.167073 4.167073 4.761493 9 H 2.418320 3.168293 3.472344 2.981272 4.167073 10 C 1.816369 2.966118 3.168293 3.913876 3.168293 11 H 2.418320 3.168293 3.472344 4.167073 2.981272 12 H 2.418320 3.913876 4.167073 4.761493 4.167073 13 H 2.418320 3.168293 2.981272 4.167073 3.472344 14 C 1.816369 2.966118 3.913876 3.168293 3.168293 15 H 2.418320 3.913876 4.761493 4.167073 4.167073 16 H 2.418320 3.168293 4.167073 3.472344 2.981272 17 H 2.418320 3.168293 4.167073 2.981272 3.472344 6 7 8 9 10 6 C 0.000000 7 H 1.093286 0.000000 8 H 1.093286 1.780221 0.000000 9 H 1.093286 1.780221 1.780221 0.000000 10 C 2.966118 3.168293 3.168293 3.913876 0.000000 11 H 3.913876 4.167073 4.167073 4.761493 1.093286 12 H 3.168293 3.472344 2.981272 4.167073 1.093286 13 H 3.168293 2.981272 3.472344 4.167073 1.093286 14 C 2.966118 3.913876 3.168293 3.168293 2.966118 15 H 3.168293 4.167073 2.981272 3.472344 3.168293 16 H 3.913876 4.761493 4.167073 4.167073 3.168293 17 H 3.168293 4.167073 3.472344 2.981272 3.913876 11 12 13 14 15 11 H 0.000000 12 H 1.780221 0.000000 13 H 1.780221 1.780221 0.000000 14 C 3.168293 3.168293 3.913876 0.000000 15 H 3.472344 2.981272 4.167073 1.093286 0.000000 16 H 2.981272 3.472344 4.167073 1.093286 1.780221 17 H 4.167073 4.167073 4.761493 1.093286 1.780221 16 17 16 H 0.000000 17 H 1.780221 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.048681 1.048681 1.048681 3 1 0 0.424636 1.683442 1.683442 4 1 0 1.683442 0.424636 1.683442 5 1 0 1.683442 1.683442 0.424636 6 6 0 -1.048681 -1.048681 1.048681 7 1 0 -1.683442 -0.424636 1.683442 8 1 0 -1.683442 -1.683442 0.424636 9 1 0 -0.424636 -1.683442 1.683442 10 6 0 -1.048681 1.048681 -1.048681 11 1 0 -0.424636 1.683442 -1.683442 12 1 0 -1.683442 0.424636 -1.683442 13 1 0 -1.683442 1.683442 -0.424636 14 6 0 1.048681 -1.048681 -1.048681 15 1 0 0.424636 -1.683442 -1.683442 16 1 0 1.683442 -0.424636 -1.683442 17 1 0 1.683442 -1.683442 -0.424636 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090456 3.3090456 3.3090456 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6815307823 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284081. 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) = -500.827030389 A.U. after 12 cycles NFock= 12 Conv=0.15D-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 0.10546125D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59212783. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.21D+00 5.38D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.62D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.72D-04 4.61D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.91D-06 4.81D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 9.95D-09 2.53D-05. 10 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 4.98D-11 1.79D-06. 4 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.70D-13 8.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.84D-15 Solved reduced A of dimension 86 with 12 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 (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34285 -10.37611 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99276 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73301 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60226 -0.60226 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53929 -0.53929 Alpha virt. eigenvalues -- -0.11005 -0.11005 -0.11005 -0.10153 -0.05097 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19721 0.19721 0.19721 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29671 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46739 0.46739 0.46739 0.47405 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57690 0.57690 0.57690 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71622 0.71622 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81616 0.81616 0.81616 1.09570 Alpha virt. eigenvalues -- 1.09570 1.09570 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23839 1.30724 1.30724 1.50576 1.50576 Alpha virt. eigenvalues -- 1.50576 1.75111 1.85233 1.85233 1.85233 Alpha virt. eigenvalues -- 1.85330 1.87436 1.87436 1.88009 1.88009 Alpha virt. eigenvalues -- 1.88009 1.93275 1.93275 1.93275 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14680 2.14680 2.14680 Alpha virt. eigenvalues -- 2.19107 2.19107 2.19107 2.19408 2.19408 Alpha virt. eigenvalues -- 2.41970 2.47514 2.47514 2.47514 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65368 2.65368 2.65368 2.67390 Alpha virt. eigenvalues -- 2.67390 2.67390 2.95830 3.00656 3.00656 Alpha virt. eigenvalues -- 3.00656 3.22461 3.22461 3.22461 3.24336 Alpha virt. eigenvalues -- 3.24336 3.25160 3.25160 3.25160 3.34972 Alpha virt. eigenvalues -- 4.26249 4.27343 4.27343 4.27343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150842 0.345294 -0.021435 -0.021435 -0.021435 0.345294 2 C 0.345294 5.135714 0.377513 0.377513 0.377513 -0.032269 3 H -0.021435 0.377513 0.484053 -0.016361 -0.016361 -0.001795 4 H -0.021435 0.377513 -0.016361 0.484053 -0.016361 -0.001795 5 H -0.021435 0.377513 -0.016361 -0.016361 0.484053 0.001668 6 C 0.345294 -0.032269 -0.001795 -0.001795 0.001668 5.135714 7 H -0.021435 -0.001795 0.000785 -0.000137 0.000006 0.377513 8 H -0.021435 0.001668 0.000006 0.000006 -0.000029 0.377513 9 H -0.021435 -0.001795 -0.000137 0.000785 0.000006 0.377513 10 C 0.345294 -0.032269 -0.001795 0.001668 -0.001795 -0.032269 11 H -0.021435 -0.001795 -0.000137 0.000006 0.000785 0.001668 12 H -0.021435 0.001668 0.000006 -0.000029 0.000006 -0.001795 13 H -0.021435 -0.001795 0.000785 0.000006 -0.000137 -0.001795 14 C 0.345294 -0.032269 0.001668 -0.001795 -0.001795 -0.032269 15 H -0.021435 0.001668 -0.000029 0.000006 0.000006 -0.001795 16 H -0.021435 -0.001795 0.000006 -0.000137 0.000785 0.001668 17 H -0.021435 -0.001795 0.000006 0.000785 -0.000137 -0.001795 7 8 9 10 11 12 1 P -0.021435 -0.021435 -0.021435 0.345294 -0.021435 -0.021435 2 C -0.001795 0.001668 -0.001795 -0.032269 -0.001795 0.001668 3 H 0.000785 0.000006 -0.000137 -0.001795 -0.000137 0.000006 4 H -0.000137 0.000006 0.000785 0.001668 0.000006 -0.000029 5 H 0.000006 -0.000029 0.000006 -0.001795 0.000785 0.000006 6 C 0.377513 0.377513 0.377513 -0.032269 0.001668 -0.001795 7 H 0.484053 -0.016361 -0.016361 -0.001795 0.000006 -0.000137 8 H -0.016361 0.484053 -0.016361 -0.001795 0.000006 0.000785 9 H -0.016361 -0.016361 0.484053 0.001668 -0.000029 0.000006 10 C -0.001795 -0.001795 0.001668 5.135714 0.377513 0.377513 11 H 0.000006 0.000006 -0.000029 0.377513 0.484053 -0.016361 12 H -0.000137 0.000785 0.000006 0.377513 -0.016361 0.484053 13 H 0.000785 -0.000137 0.000006 0.377513 -0.016361 -0.016361 14 C 0.001668 -0.001795 -0.001795 -0.032269 -0.001795 -0.001795 15 H 0.000006 0.000785 -0.000137 -0.001795 -0.000137 0.000785 16 H -0.000029 0.000006 0.000006 -0.001795 0.000785 -0.000137 17 H 0.000006 -0.000137 0.000785 0.001668 0.000006 0.000006 13 14 15 16 17 1 P -0.021435 0.345294 -0.021435 -0.021435 -0.021435 2 C -0.001795 -0.032269 0.001668 -0.001795 -0.001795 3 H 0.000785 0.001668 -0.000029 0.000006 0.000006 4 H 0.000006 -0.001795 0.000006 -0.000137 0.000785 5 H -0.000137 -0.001795 0.000006 0.000785 -0.000137 6 C -0.001795 -0.032269 -0.001795 0.001668 -0.001795 7 H 0.000785 0.001668 0.000006 -0.000029 0.000006 8 H -0.000137 -0.001795 0.000785 0.000006 -0.000137 9 H 0.000006 -0.001795 -0.000137 0.000006 0.000785 10 C 0.377513 -0.032269 -0.001795 -0.001795 0.001668 11 H -0.016361 -0.001795 -0.000137 0.000785 0.000006 12 H -0.016361 -0.001795 0.000785 -0.000137 0.000006 13 H 0.484053 0.001668 0.000006 0.000006 -0.000029 14 C 0.001668 5.135714 0.377513 0.377513 0.377513 15 H 0.000006 0.377513 0.484053 -0.016361 -0.016361 16 H 0.000006 0.377513 -0.016361 0.484053 -0.016361 17 H -0.000029 0.377513 -0.016361 -0.016361 0.484053 Mulliken charges: 1 1 P 0.725203 2 C -0.510975 3 H 0.193225 4 H 0.193225 5 H 0.193225 6 C -0.510975 7 H 0.193225 8 H 0.193225 9 H 0.193225 10 C -0.510975 11 H 0.193225 12 H 0.193225 13 H 0.193225 14 C -0.510975 15 H 0.193225 16 H 0.193225 17 H 0.193225 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725203 2 C 0.068699 6 C 0.068699 10 C 0.068699 14 C 0.068699 APT charges: 1 1 P 1.253009 2 C -0.269715 3 H 0.068821 4 H 0.068821 5 H 0.068821 6 C -0.269715 7 H 0.068821 8 H 0.068821 9 H 0.068821 10 C -0.269715 11 H 0.068821 12 H 0.068821 13 H 0.068821 14 C -0.269715 15 H 0.068821 16 H 0.068821 17 H 0.068821 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.253009 2 C -0.063252 6 C -0.063252 10 C -0.063252 14 C -0.063252 Electronic spatial extent (au): = 603.1050 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2635 YY= -31.2635 ZZ= -31.2635 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.9858 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8477 YYYY= -246.8477 ZZZZ= -246.8477 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3949 XXZZ= -74.3949 YYZZ= -74.3949 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626815307823D+02 E-N=-1.693580144053D+03 KE= 4.978543106051D+02 Symmetry A KE= 2.853339418578D+02 Symmetry B1 KE= 7.084012291577D+01 Symmetry B2 KE= 7.084012291577D+01 Symmetry B3 KE= 7.084012291577D+01 Exact polarizability: 60.520 0.000 60.520 0.000 0.000 60.520 Approx polarizability: 83.290 0.000 83.290 0.000 0.000 83.290 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0020 0.0029 0.0030 24.7032 24.7032 24.7032 Low frequencies --- 160.0469 194.7857 194.7857 Diagonal vibrational polarizability: 3.5300582 3.5300582 3.5300582 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 160.0469 194.7857 194.7857 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0152 0.0229 0.0229 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 -0.01 3 1 0.00 0.20 -0.20 0.03 -0.22 0.22 0.03 0.21 -0.21 4 1 -0.20 0.00 0.20 0.22 -0.03 -0.22 -0.18 0.00 0.18 5 1 0.20 -0.20 0.00 -0.19 0.19 0.00 0.21 -0.21 -0.03 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.01 7 1 0.20 0.00 0.20 -0.21 0.03 -0.20 -0.19 0.00 -0.19 8 1 -0.20 0.20 0.00 0.18 -0.18 0.00 0.22 -0.22 0.03 9 1 0.00 -0.20 -0.20 -0.03 0.21 0.20 0.03 0.22 0.22 10 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 11 1 0.00 0.20 0.20 0.03 0.21 0.21 -0.03 0.21 0.22 12 1 0.20 0.00 -0.20 0.21 0.03 -0.21 0.19 0.00 -0.19 13 1 -0.20 -0.20 0.00 -0.18 -0.18 0.00 -0.22 -0.21 0.03 14 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 15 1 0.00 -0.20 0.20 -0.03 -0.21 0.21 -0.03 0.21 -0.21 16 1 -0.20 0.00 -0.20 -0.21 -0.03 -0.21 0.18 0.00 0.18 17 1 0.20 0.20 0.00 0.19 0.19 0.00 -0.21 -0.21 -0.03 4 5 6 T1 E E Frequencies -- 194.7857 223.0201 223.0201 Red. masses -- 1.0255 2.3412 2.3412 Frc consts -- 0.0229 0.0686 0.0686 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.14 -0.07 -0.07 0.00 -0.12 0.12 3 1 0.00 -0.18 0.18 0.29 0.00 0.01 -0.01 -0.17 0.17 4 1 0.21 0.03 -0.21 0.15 -0.15 -0.15 -0.09 -0.25 0.09 5 1 -0.21 0.21 -0.03 0.15 -0.15 -0.14 0.08 -0.08 0.26 6 6 0.00 0.01 0.01 -0.14 0.07 -0.07 0.00 0.12 0.12 7 1 0.21 0.03 0.22 -0.15 0.15 -0.15 0.09 0.25 0.09 8 1 -0.21 0.22 0.03 -0.15 0.15 -0.14 -0.08 0.08 0.26 9 1 0.00 -0.19 -0.19 -0.29 0.00 0.01 0.01 0.17 0.17 10 6 0.00 -0.01 -0.01 -0.14 -0.07 0.07 0.00 -0.12 -0.12 11 1 0.00 0.18 0.18 -0.29 0.00 -0.01 0.01 -0.17 -0.17 12 1 0.21 -0.03 -0.21 -0.15 -0.15 0.15 0.09 -0.25 -0.09 13 1 -0.21 -0.21 -0.03 -0.15 -0.15 0.14 -0.08 -0.08 -0.26 14 6 0.00 -0.01 0.01 0.14 0.07 0.07 0.00 0.12 -0.12 15 1 0.00 0.19 -0.19 0.29 0.00 -0.01 -0.01 0.17 -0.17 16 1 0.22 -0.03 0.22 0.15 0.15 0.15 -0.09 0.25 -0.09 17 1 -0.21 -0.22 0.03 0.15 0.15 0.14 0.08 0.08 -0.26 7 8 9 T2 T2 T2 Frequencies -- 270.9653 270.9653 270.9653 Red. masses -- 2.4770 2.4770 2.4770 Frc consts -- 0.1072 0.1072 0.1072 IR Inten -- 1.7699 1.7699 1.7699 Atom AN X Y Z X Y Z X Y Z 1 15 0.13 0.01 -0.01 -0.01 0.13 0.00 0.01 0.00 0.13 2 6 -0.05 0.09 0.11 0.10 -0.06 0.09 0.09 0.11 -0.05 3 1 -0.25 -0.02 0.02 0.21 -0.06 0.20 0.17 0.20 -0.06 4 1 -0.07 0.16 0.20 0.01 -0.26 -0.01 0.19 0.21 -0.05 5 1 -0.05 0.19 0.22 0.20 -0.07 0.18 0.00 0.02 -0.24 6 6 -0.04 0.10 -0.10 0.10 -0.06 -0.09 -0.10 -0.09 -0.06 7 1 -0.05 0.19 -0.19 0.00 -0.26 0.01 -0.20 -0.18 -0.07 8 1 -0.05 0.19 -0.19 0.20 -0.07 -0.18 -0.01 0.01 -0.26 9 1 -0.22 0.01 -0.01 0.21 -0.06 -0.20 -0.21 -0.20 -0.06 10 6 -0.06 -0.09 0.10 -0.09 -0.05 -0.10 0.09 -0.10 -0.04 11 1 -0.27 0.01 -0.01 -0.18 -0.06 -0.20 0.18 -0.20 -0.06 12 1 -0.07 -0.19 0.20 0.00 -0.24 -0.01 0.19 -0.21 -0.05 13 1 -0.07 -0.20 0.20 -0.19 -0.05 -0.21 0.00 -0.02 -0.24 14 6 -0.05 -0.11 -0.09 -0.10 -0.05 0.10 -0.10 0.09 -0.06 15 1 -0.25 -0.02 0.01 -0.18 -0.06 0.20 -0.21 0.20 -0.06 16 1 -0.05 -0.22 -0.19 0.00 -0.24 0.01 -0.20 0.18 -0.07 17 1 -0.07 -0.20 -0.16 -0.19 -0.05 0.20 -0.01 -0.01 -0.26 10 11 12 A1 T2 T2 Frequencies -- 614.5443 756.3822 756.3822 Red. masses -- 3.9098 3.5878 3.5878 Frc consts -- 0.8700 1.2094 1.2094 IR Inten -- 0.0000 4.2649 4.2649 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.02 0.18 0.03 0.13 0.01 -0.12 2 6 -0.15 -0.15 -0.15 -0.15 -0.10 -0.15 0.02 -0.02 -0.05 3 1 -0.14 -0.14 -0.14 -0.05 -0.12 -0.04 -0.20 -0.17 -0.11 4 1 -0.14 -0.14 -0.14 -0.23 -0.28 -0.24 -0.08 -0.01 0.05 5 1 -0.14 -0.14 -0.14 -0.05 -0.13 -0.07 0.08 0.14 0.17 6 6 0.15 0.15 -0.15 -0.11 -0.07 0.12 -0.14 -0.18 0.15 7 1 0.14 0.14 -0.14 -0.23 -0.28 0.21 -0.08 -0.04 0.08 8 1 0.14 0.14 -0.14 0.02 -0.06 -0.02 -0.22 -0.16 0.20 9 1 0.14 0.14 -0.14 -0.04 -0.12 0.01 -0.23 -0.18 0.24 10 6 0.15 -0.15 0.15 0.10 -0.04 0.10 0.03 0.01 -0.04 11 1 0.14 -0.14 0.14 -0.01 -0.08 -0.03 -0.20 0.17 -0.11 12 1 0.14 -0.14 0.14 0.22 -0.27 0.21 -0.06 -0.01 0.07 13 1 0.14 -0.14 0.14 -0.04 -0.06 -0.02 0.08 -0.15 0.17 14 6 -0.15 0.15 0.15 0.14 -0.08 -0.12 -0.13 0.17 0.14 15 1 -0.14 0.14 0.14 0.00 -0.08 0.00 -0.23 0.17 0.24 16 1 -0.14 0.14 0.14 0.22 -0.28 -0.24 -0.07 0.02 0.06 17 1 -0.14 0.14 0.14 0.03 -0.13 -0.06 -0.22 0.15 0.20 13 14 15 T2 T1 T1 Frequencies -- 756.3822 823.6498 823.6498 Red. masses -- 3.5878 1.1711 1.1711 Frc consts -- 1.2094 0.4681 0.4681 IR Inten -- 4.2649 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.12 -0.03 0.13 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.12 -0.16 -0.12 0.05 0.00 -0.04 0.04 -0.04 0.00 3 1 -0.20 -0.14 -0.22 -0.26 -0.21 -0.12 -0.22 -0.09 -0.20 4 1 -0.03 0.02 -0.04 -0.10 0.02 0.12 0.12 0.24 0.20 5 1 -0.23 -0.16 -0.22 0.10 0.21 0.24 -0.11 0.09 -0.02 6 6 0.07 0.02 0.00 0.04 0.00 0.04 -0.05 0.04 0.00 7 1 -0.02 0.05 -0.11 -0.11 -0.02 -0.09 -0.10 -0.24 0.21 8 1 0.11 0.18 -0.20 0.11 0.20 -0.24 0.10 -0.12 0.02 9 1 -0.16 -0.13 0.07 -0.22 -0.20 0.09 0.26 0.12 -0.21 10 6 -0.16 0.19 -0.16 -0.04 0.00 0.04 0.05 0.04 0.00 11 1 -0.20 0.17 -0.22 0.22 -0.20 0.09 -0.26 0.12 -0.21 12 1 -0.11 0.08 -0.11 0.11 -0.02 -0.09 0.10 -0.24 0.21 13 1 -0.23 0.19 -0.23 -0.11 0.20 -0.24 -0.10 -0.12 0.02 14 6 0.02 0.00 0.05 -0.05 0.00 -0.04 -0.04 -0.04 0.00 15 1 -0.17 0.16 0.08 0.26 -0.21 -0.12 0.22 -0.09 -0.20 16 1 -0.10 0.05 -0.03 0.10 0.02 0.12 -0.11 0.24 0.20 17 1 0.11 -0.15 -0.19 -0.10 0.21 0.24 0.11 0.09 -0.02 16 17 18 T1 E E Frequencies -- 823.6498 973.3188 973.3188 Red. masses -- 1.1711 1.2988 1.2988 Frc consts -- 0.4681 0.7249 0.7249 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.04 0.04 0.00 -0.06 0.06 -0.07 0.04 0.03 3 1 0.00 0.11 -0.10 0.01 0.11 -0.09 0.26 0.19 0.20 4 1 0.21 0.24 0.11 0.21 0.22 0.11 -0.02 -0.14 -0.19 5 1 -0.21 -0.11 -0.24 -0.22 -0.12 -0.23 0.00 -0.18 -0.12 6 6 0.00 -0.04 -0.04 0.00 0.06 0.06 0.07 -0.04 0.03 7 1 0.21 0.24 -0.11 -0.21 -0.22 0.11 0.02 0.14 -0.19 8 1 -0.21 -0.11 0.24 0.22 0.12 -0.23 0.00 0.18 -0.12 9 1 0.00 0.11 0.11 -0.01 -0.11 -0.09 -0.26 -0.19 0.20 10 6 0.00 0.04 0.04 0.00 -0.06 -0.06 0.07 0.04 -0.03 11 1 0.00 -0.11 -0.10 -0.01 0.11 0.09 -0.26 0.19 -0.20 12 1 0.21 -0.24 0.11 -0.21 0.22 -0.11 0.02 -0.14 0.19 13 1 -0.21 0.11 -0.24 0.22 -0.12 0.23 0.00 -0.18 0.12 14 6 0.00 0.04 -0.04 0.00 0.06 -0.06 -0.07 -0.04 -0.03 15 1 0.00 -0.11 0.11 0.01 -0.11 0.09 0.26 -0.19 -0.20 16 1 0.21 -0.24 -0.11 0.21 -0.22 -0.11 -0.02 0.14 0.19 17 1 -0.21 0.11 0.24 -0.22 0.12 0.23 0.00 0.18 0.12 19 20 21 T2 T2 T2 Frequencies -- 1013.2499 1013.2499 1013.2499 Red. masses -- 1.5935 1.5935 1.5935 Frc consts -- 0.9639 0.9639 0.9639 IR Inten -- 77.7612 77.7612 77.7612 Atom AN X Y Z X Y Z X Y Z 1 15 0.09 -0.01 -0.01 0.01 0.00 0.09 0.01 0.09 0.00 2 6 -0.08 0.03 0.03 0.01 0.03 -0.08 0.02 -0.08 0.02 3 1 0.26 0.19 0.19 -0.12 -0.19 0.01 -0.13 0.00 -0.19 4 1 0.00 -0.15 -0.22 -0.21 -0.17 -0.04 0.16 0.21 0.15 5 1 -0.01 -0.23 -0.16 0.17 0.14 0.21 -0.21 -0.03 -0.16 6 6 -0.08 0.03 -0.01 -0.03 -0.02 -0.08 0.01 -0.08 -0.03 7 1 -0.05 -0.18 0.22 0.20 0.12 0.02 0.17 0.22 -0.15 8 1 0.03 -0.19 0.10 -0.16 -0.19 0.24 -0.21 -0.03 0.16 9 1 0.22 0.14 -0.18 0.18 0.23 -0.03 -0.12 0.01 0.19 10 6 -0.08 -0.01 0.03 0.01 -0.02 -0.08 -0.03 -0.08 -0.02 11 1 0.23 -0.19 0.15 -0.12 0.19 0.01 0.17 -0.02 0.22 12 1 0.03 0.11 -0.19 -0.20 0.16 -0.03 -0.17 0.25 -0.19 13 1 -0.05 0.23 -0.19 0.16 -0.14 0.21 0.21 0.01 0.13 14 6 -0.07 -0.02 -0.02 -0.03 0.02 -0.08 -0.03 -0.08 0.02 15 1 0.20 -0.14 -0.15 0.17 -0.23 -0.02 0.17 -0.03 -0.22 16 1 -0.02 0.14 0.19 0.21 -0.13 0.01 -0.17 0.24 0.19 17 1 -0.01 0.19 0.13 -0.17 0.19 0.25 0.21 0.01 -0.13 22 23 24 T2 T2 T2 Frequencies -- 1361.8813 1361.8813 1361.8813 Red. masses -- 1.2055 1.2055 1.2055 Frc consts -- 1.3173 1.3173 1.3173 IR Inten -- 21.0435 21.0435 21.0435 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.04 0.04 0.04 0.03 0.03 0.04 0.04 0.04 3 1 -0.26 -0.10 -0.13 -0.22 -0.10 -0.10 -0.24 -0.11 -0.09 4 1 -0.10 -0.27 -0.12 -0.11 -0.23 -0.08 -0.10 -0.23 -0.10 5 1 -0.12 -0.11 -0.26 -0.11 -0.09 -0.23 -0.09 -0.11 -0.24 6 6 -0.03 -0.03 0.04 0.05 0.04 -0.04 0.04 0.04 -0.04 7 1 0.08 0.22 -0.11 -0.13 -0.27 0.10 -0.11 -0.24 0.11 8 1 0.10 0.10 -0.22 -0.13 -0.10 0.27 -0.09 -0.12 0.24 9 1 0.23 0.08 -0.11 -0.26 -0.12 0.12 -0.24 -0.12 0.09 10 6 0.04 -0.04 0.04 0.04 -0.03 0.03 -0.04 0.04 -0.04 11 1 -0.26 0.10 -0.12 -0.22 0.10 -0.10 0.25 -0.12 0.09 12 1 -0.10 0.26 -0.12 -0.11 0.22 -0.08 0.11 -0.25 0.11 13 1 -0.11 0.11 -0.26 -0.11 0.08 -0.22 0.09 -0.12 0.25 14 6 -0.03 0.03 0.04 0.04 -0.04 -0.04 -0.04 0.04 0.04 15 1 0.23 -0.08 -0.11 -0.25 0.11 0.11 0.25 -0.12 -0.09 16 1 0.08 -0.23 -0.11 -0.12 0.26 0.10 0.11 -0.24 -0.11 17 1 0.10 -0.10 -0.22 -0.12 0.10 0.26 0.09 -0.12 -0.25 25 26 27 A1 T1 T1 Frequencies -- 1389.0430 1454.2248 1454.2248 Red. masses -- 1.1845 1.0489 1.0489 Frc consts -- 1.3465 1.3070 1.3070 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.04 0.04 0.02 -0.02 0.00 -0.02 0.00 0.02 3 1 -0.24 -0.11 -0.11 0.14 0.18 -0.07 -0.14 0.07 -0.18 4 1 -0.11 -0.24 -0.11 -0.18 -0.14 0.08 0.25 0.00 -0.25 5 1 -0.11 -0.11 -0.24 -0.26 0.26 0.00 0.18 -0.07 0.14 6 6 -0.04 -0.04 0.04 -0.02 0.02 0.00 -0.02 0.00 -0.02 7 1 0.11 0.24 -0.11 0.18 0.14 0.07 0.26 0.00 0.25 8 1 0.11 0.11 -0.24 0.25 -0.26 0.00 0.19 -0.08 -0.14 9 1 0.24 0.11 -0.11 -0.14 -0.18 -0.08 -0.14 0.07 0.18 10 6 -0.04 0.04 -0.04 0.02 0.02 0.00 0.02 0.00 -0.02 11 1 0.24 -0.11 0.11 0.14 -0.18 -0.08 0.14 0.08 0.18 12 1 0.11 -0.24 0.11 -0.18 0.14 0.07 -0.26 0.00 0.26 13 1 0.11 -0.11 0.24 -0.25 -0.26 0.00 -0.18 -0.08 -0.14 14 6 0.04 -0.04 -0.04 -0.02 -0.02 0.00 0.02 0.00 0.02 15 1 -0.24 0.11 0.11 -0.14 0.18 -0.07 0.14 0.08 -0.19 16 1 -0.11 0.24 0.11 0.18 -0.14 0.08 -0.26 0.00 -0.26 17 1 -0.11 0.11 0.24 0.26 0.26 0.00 -0.18 -0.07 0.14 28 29 30 T1 E E Frequencies -- 1454.2248 1461.6928 1461.6928 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3070 1.3131 1.3131 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 -0.02 0.00 0.02 -0.02 -0.02 0.01 0.01 3 1 0.00 -0.26 0.26 -0.01 -0.26 0.25 -0.17 -0.05 -0.08 4 1 -0.08 0.14 0.19 -0.06 0.15 0.17 0.26 0.08 -0.20 5 1 0.07 -0.18 -0.14 0.08 -0.19 -0.14 0.25 -0.18 0.09 6 6 0.00 0.02 0.02 0.00 -0.02 -0.02 0.02 -0.01 0.01 7 1 -0.08 0.14 -0.18 0.06 -0.15 0.17 -0.26 -0.08 -0.20 8 1 0.07 -0.18 0.14 -0.08 0.19 -0.14 -0.25 0.18 0.09 9 1 0.00 -0.26 -0.26 0.01 0.26 0.25 0.17 0.05 -0.08 10 6 0.00 -0.02 -0.02 0.00 0.02 0.02 0.02 0.01 -0.01 11 1 0.00 0.25 0.25 0.01 -0.26 -0.25 0.17 -0.05 0.08 12 1 -0.07 -0.14 0.18 0.06 0.15 -0.17 -0.26 0.08 0.20 13 1 0.08 0.18 -0.14 -0.08 -0.19 0.14 -0.25 -0.18 -0.09 14 6 0.00 -0.02 0.02 0.00 -0.02 0.02 -0.02 -0.01 -0.01 15 1 0.00 0.26 -0.25 -0.01 0.26 -0.25 -0.17 0.05 0.08 16 1 -0.07 -0.14 -0.18 -0.06 -0.15 -0.17 0.26 -0.08 0.20 17 1 0.08 0.18 0.14 0.08 0.19 0.14 0.25 0.18 -0.09 31 32 33 T2 T2 T2 Frequencies -- 1481.1718 1481.1718 1481.1718 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3456 1.3456 1.3456 IR Inten -- 25.5238 25.5238 25.5238 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 2 6 0.01 -0.02 0.01 -0.01 -0.01 0.02 0.02 -0.01 -0.01 3 1 0.07 0.26 -0.21 -0.09 0.16 -0.23 0.18 0.08 0.07 4 1 -0.06 -0.19 -0.10 0.20 -0.06 -0.25 -0.24 -0.08 0.18 5 1 -0.18 0.25 0.09 0.09 0.05 0.18 -0.25 0.19 -0.07 6 6 0.01 -0.02 -0.01 0.01 0.01 0.02 0.02 -0.01 0.01 7 1 -0.09 -0.18 0.06 -0.17 0.09 -0.25 -0.25 -0.08 -0.19 8 1 -0.19 0.24 -0.06 -0.05 -0.10 0.19 -0.25 0.19 0.08 9 1 0.08 0.23 0.17 0.07 -0.21 -0.26 0.19 0.07 -0.08 10 6 -0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 0.01 -0.01 11 1 -0.08 0.23 0.17 -0.07 -0.20 -0.26 0.18 -0.08 0.07 12 1 0.09 -0.18 0.05 0.19 0.09 -0.26 -0.24 0.08 0.18 13 1 0.19 0.24 -0.06 0.07 -0.09 0.19 -0.25 -0.19 -0.07 14 6 -0.01 -0.02 0.01 0.01 -0.01 0.02 0.02 0.01 0.01 15 1 -0.07 0.26 -0.20 0.08 0.17 -0.23 0.18 -0.07 -0.08 16 1 0.06 -0.19 -0.09 -0.19 -0.06 -0.24 -0.25 0.07 -0.19 17 1 0.18 0.26 0.09 -0.08 0.06 0.17 -0.25 -0.18 0.08 34 35 36 T2 T2 T2 Frequencies -- 3063.6870 3063.6870 3063.6870 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7131 5.7131 5.7131 IR Inten -- 4.8849 4.8849 4.8849 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 3 1 0.18 -0.17 -0.17 0.17 -0.17 -0.17 0.16 -0.16 -0.16 4 1 -0.17 0.18 -0.17 -0.16 0.17 -0.16 -0.16 0.17 -0.16 5 1 -0.18 -0.18 0.18 -0.16 -0.16 0.17 -0.16 -0.16 0.16 6 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 7 1 0.16 -0.16 -0.16 -0.17 0.17 0.17 -0.17 0.17 0.17 8 1 0.16 0.16 0.16 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 9 1 -0.16 0.16 -0.16 0.18 -0.17 0.17 0.17 -0.17 0.17 10 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 11 1 0.17 0.16 -0.16 0.17 0.16 -0.16 -0.17 -0.17 0.17 12 1 -0.16 -0.17 -0.16 -0.16 -0.16 -0.16 0.17 0.18 0.17 13 1 -0.17 0.17 0.17 -0.16 0.16 0.16 0.17 -0.17 -0.17 14 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 15 1 -0.17 -0.16 -0.16 0.17 0.17 0.17 -0.16 -0.16 -0.16 16 1 0.16 0.17 -0.17 -0.17 -0.17 0.17 0.17 0.17 -0.17 17 1 0.17 -0.17 0.17 -0.17 0.17 -0.17 0.16 -0.16 0.16 37 38 39 A1 E E Frequencies -- 3065.8059 3157.0180 3157.0180 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7222 6.4935 6.4935 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.01 -0.04 0.03 0.04 -0.01 -0.03 3 1 0.17 -0.17 -0.17 -0.05 0.05 0.06 -0.23 0.23 0.23 4 1 -0.17 0.17 -0.17 -0.23 0.22 -0.22 -0.06 0.07 -0.07 5 1 -0.17 -0.17 0.17 0.18 0.17 -0.17 -0.16 -0.17 0.16 6 6 -0.01 -0.01 0.01 -0.01 0.04 0.03 -0.04 0.01 -0.03 7 1 0.17 -0.17 -0.17 0.23 -0.22 -0.22 0.06 -0.07 -0.07 8 1 0.17 0.17 0.17 -0.18 -0.17 -0.17 0.16 0.17 0.16 9 1 -0.17 0.17 -0.17 0.05 -0.05 0.06 0.23 -0.23 0.23 10 6 -0.01 0.01 -0.01 -0.01 -0.04 -0.03 -0.04 -0.01 0.03 11 1 -0.17 -0.17 0.17 0.05 0.05 -0.06 0.23 0.23 -0.23 12 1 0.17 0.17 0.17 0.23 0.22 0.22 0.06 0.07 0.07 13 1 0.17 -0.17 -0.17 -0.18 0.17 0.17 0.16 -0.17 -0.16 14 6 0.01 -0.01 -0.01 0.01 0.04 -0.03 0.04 0.01 0.03 15 1 0.17 0.17 0.17 -0.05 -0.05 -0.06 -0.23 -0.23 -0.23 16 1 -0.17 -0.17 0.17 -0.23 -0.22 0.22 -0.06 -0.07 0.07 17 1 -0.17 0.17 -0.17 0.18 -0.17 0.17 -0.16 0.17 -0.16 40 41 42 T1 T1 T1 Frequencies -- 3157.5138 3157.5138 3157.5138 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4836 6.4836 6.4836 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.00 0.03 -0.03 0.03 0.00 0.00 -0.03 0.03 3 1 0.20 -0.21 -0.20 0.20 -0.20 -0.21 0.00 -0.01 0.00 4 1 0.00 0.00 0.01 0.20 -0.20 0.21 -0.21 0.20 -0.20 5 1 0.20 0.21 -0.20 -0.01 0.00 0.00 0.21 0.20 -0.20 6 6 -0.03 0.00 -0.03 0.03 -0.03 0.00 0.00 -0.03 -0.03 7 1 -0.01 0.00 -0.01 -0.20 0.20 0.21 -0.21 0.20 0.20 8 1 0.20 0.21 0.20 0.00 -0.01 0.00 0.21 0.20 0.20 9 1 0.20 -0.21 0.20 -0.20 0.20 -0.21 0.00 -0.01 -0.01 10 6 0.03 0.00 -0.03 -0.03 -0.03 0.00 0.00 0.03 0.03 11 1 -0.20 -0.21 0.20 0.20 0.20 -0.21 0.00 0.01 0.01 12 1 0.01 0.00 0.00 0.20 0.20 0.21 -0.21 -0.20 -0.20 13 1 -0.20 0.21 0.20 -0.01 -0.01 0.00 0.21 -0.20 -0.20 14 6 0.03 0.00 0.03 0.03 0.03 0.00 0.00 0.03 -0.03 15 1 -0.20 -0.21 -0.20 -0.20 -0.20 -0.21 0.00 0.00 -0.01 16 1 0.01 0.00 0.01 -0.20 -0.20 0.21 -0.21 -0.20 0.20 17 1 -0.20 0.21 -0.20 0.01 0.01 0.00 0.21 -0.20 0.20 43 44 45 T2 T2 T2 Frequencies -- 3159.4853 3159.4853 3159.4853 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4965 6.4965 6.4965 IR Inten -- 3.7202 3.7202 3.7202 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.04 -0.02 0.00 -0.03 0.03 -0.04 0.01 0.03 3 1 0.12 -0.12 -0.13 0.01 -0.01 -0.01 0.26 -0.27 -0.26 4 1 0.23 -0.23 0.23 -0.16 0.16 -0.16 0.05 -0.06 0.06 5 1 -0.13 -0.12 0.12 0.16 0.16 -0.16 0.20 0.21 -0.20 6 6 -0.02 0.04 0.02 0.03 0.01 0.04 -0.03 0.03 0.00 7 1 0.23 -0.23 -0.23 0.06 -0.06 -0.05 0.16 -0.16 -0.16 8 1 -0.13 -0.12 -0.12 -0.26 -0.27 -0.26 0.01 0.01 0.01 9 1 0.12 -0.12 0.13 -0.20 0.21 -0.20 0.16 -0.16 0.16 10 6 0.02 0.04 0.02 0.00 0.03 0.03 -0.04 -0.01 0.03 11 1 -0.12 -0.12 0.13 0.01 0.01 0.00 0.26 0.27 -0.26 12 1 -0.23 -0.23 -0.23 -0.16 -0.16 -0.16 0.05 0.06 0.06 13 1 0.13 -0.12 -0.12 0.16 -0.16 -0.16 0.20 -0.21 -0.20 14 6 0.02 0.04 -0.02 0.03 -0.01 0.04 -0.03 -0.03 0.00 15 1 -0.12 -0.12 -0.13 -0.20 -0.21 -0.20 0.16 0.16 0.16 16 1 -0.23 -0.23 0.23 0.06 0.06 -0.05 0.16 0.16 -0.16 17 1 0.13 -0.12 0.12 -0.26 0.26 -0.26 0.00 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.39630 545.39630 545.39630 X 0.19002 0.98178 0.00000 Y 0.98178 -0.19002 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15881 0.15881 0.15881 Rotational constants (GHZ): 3.30905 3.30905 3.30905 Zero-point vibrational energy 401170.9 (Joules/Mol) 95.88214 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.27 280.25 280.25 280.25 320.88 (Kelvin) 320.88 389.86 389.86 389.86 884.19 1088.26 1088.26 1088.26 1185.05 1185.05 1185.05 1400.39 1400.39 1457.84 1457.84 1457.84 1959.44 1959.44 1959.44 1998.52 2092.30 2092.30 2092.30 2103.05 2103.05 2131.07 2131.07 2131.07 4407.96 4407.96 4407.96 4411.01 4542.24 4542.24 4542.95 4542.95 4542.95 4545.79 4545.79 4545.79 Zero-point correction= 0.152798 (Hartree/Particle) Thermal correction to Energy= 0.161297 Thermal correction to Enthalpy= 0.162241 Thermal correction to Gibbs Free Energy= 0.123653 Sum of electronic and zero-point Energies= -500.674232 Sum of electronic and thermal Energies= -500.665733 Sum of electronic and thermal Enthalpies= -500.664789 Sum of electronic and thermal Free Energies= -500.703378 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.215 30.252 81.216 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.648 Vibrational 99.438 24.290 20.129 Vibration 1 0.622 1.891 2.549 Vibration 2 0.635 1.847 2.182 Vibration 3 0.635 1.847 2.182 Vibration 4 0.635 1.847 2.182 Vibration 5 0.649 1.806 1.934 Vibration 6 0.649 1.806 1.934 Vibration 7 0.675 1.727 1.590 Vibration 8 0.675 1.727 1.590 Vibration 9 0.675 1.727 1.590 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.132986D-56 -56.876193 -130.962274 Total V=0 0.254575D+14 13.405817 30.868033 Vib (Bot) 0.324020D-68 -68.489428 -157.702736 Vib (Bot) 1 0.126315D+01 0.101454 0.233606 Vib (Bot) 2 0.102568D+01 0.011013 0.025358 Vib (Bot) 3 0.102568D+01 0.011013 0.025358 Vib (Bot) 4 0.102568D+01 0.011013 0.025358 Vib (Bot) 5 0.885803D+00 -0.052663 -0.121260 Vib (Bot) 6 0.885803D+00 -0.052663 -0.121261 Vib (Bot) 7 0.712882D+00 -0.146982 -0.338439 Vib (Bot) 8 0.712882D+00 -0.146982 -0.338439 Vib (Bot) 9 0.712882D+00 -0.146982 -0.338439 Vib (Bot) 10 0.239335D+00 -0.620994 -1.429891 Vib (V=0) 0.620271D+02 1.792582 4.127572 Vib (V=0) 1 0.185851D+01 0.269164 0.619773 Vib (V=0) 2 0.164106D+01 0.215125 0.495344 Vib (V=0) 3 0.164106D+01 0.215125 0.495344 Vib (V=0) 4 0.164106D+01 0.215125 0.495344 Vib (V=0) 5 0.151718D+01 0.181036 0.416851 Vib (V=0) 6 0.151718D+01 0.181036 0.416851 Vib (V=0) 7 0.137075D+01 0.136957 0.315356 Vib (V=0) 8 0.137075D+01 0.136957 0.315356 Vib (V=0) 9 0.137075D+01 0.136957 0.315356 Vib (V=0) 10 0.105433D+01 0.022976 0.052905 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120153D+05 4.079733 9.393933 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 -0.000000099 -0.000000099 -0.000000099 3 1 0.000000183 0.000000158 0.000000158 4 1 0.000000158 0.000000183 0.000000158 5 1 0.000000158 0.000000158 0.000000183 6 6 0.000000099 0.000000099 -0.000000099 7 1 -0.000000158 -0.000000183 0.000000158 8 1 -0.000000158 -0.000000158 0.000000183 9 1 -0.000000183 -0.000000158 0.000000158 10 6 0.000000099 -0.000000099 0.000000099 11 1 -0.000000183 0.000000158 -0.000000158 12 1 -0.000000158 0.000000183 -0.000000158 13 1 -0.000000158 0.000000158 -0.000000183 14 6 -0.000000099 0.000000099 0.000000099 15 1 0.000000183 -0.000000158 -0.000000158 16 1 0.000000158 -0.000000183 -0.000000158 17 1 0.000000158 -0.000000158 -0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000183 RMS 0.000000148 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 --- 0.00098 0.00151 0.00151 0.00151 0.00423 Eigenvalues --- 0.00423 0.00724 0.00724 0.00724 0.03884 Eigenvalues --- 0.03884 0.03884 0.03921 0.05247 0.05247 Eigenvalues --- 0.05247 0.06198 0.06198 0.09890 0.09890 Eigenvalues --- 0.09890 0.10177 0.10177 0.10177 0.11146 Eigenvalues --- 0.11146 0.16003 0.16003 0.16003 0.20350 Eigenvalues --- 0.35789 0.35789 0.35789 0.56697 0.65031 Eigenvalues --- 0.65031 0.65031 0.72720 0.72720 0.72720 Eigenvalues --- 0.83534 0.83534 0.83534 0.86510 0.86510 Angle between quadratic step and forces= 32.01 degrees. ClnCor: largest displacement from symmetrization is 5.07D-12 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.98172 0.00000 0.00000 0.00000 0.00000 1.98172 Y2 1.98172 0.00000 0.00000 0.00000 0.00000 1.98172 Z2 1.98172 0.00000 0.00000 0.00000 0.00000 1.98172 X3 0.80245 0.00000 0.00000 0.00000 0.00000 0.80245 Y3 3.18124 0.00000 0.00000 0.00000 0.00000 3.18125 Z3 3.18124 0.00000 0.00000 0.00000 0.00000 3.18125 X4 3.18124 0.00000 0.00000 0.00000 0.00000 3.18125 Y4 0.80245 0.00000 0.00000 0.00000 0.00000 0.80245 Z4 3.18124 0.00000 0.00000 0.00000 0.00000 3.18125 X5 3.18124 0.00000 0.00000 0.00000 0.00000 3.18125 Y5 3.18124 0.00000 0.00000 0.00000 0.00000 3.18125 Z5 0.80245 0.00000 0.00000 0.00000 0.00000 0.80245 X6 -1.98172 0.00000 0.00000 0.00000 0.00000 -1.98172 Y6 -1.98172 0.00000 0.00000 0.00000 0.00000 -1.98172 Z6 1.98172 0.00000 0.00000 0.00000 0.00000 1.98172 X7 -3.18124 0.00000 0.00000 0.00000 0.00000 -3.18125 Y7 -0.80245 0.00000 0.00000 0.00000 0.00000 -0.80245 Z7 3.18124 0.00000 0.00000 0.00000 0.00000 3.18125 X8 -3.18124 0.00000 0.00000 0.00000 0.00000 -3.18125 Y8 -3.18124 0.00000 0.00000 0.00000 0.00000 -3.18125 Z8 0.80245 0.00000 0.00000 0.00000 0.00000 0.80245 X9 -0.80245 0.00000 0.00000 0.00000 0.00000 -0.80245 Y9 -3.18124 0.00000 0.00000 0.00000 0.00000 -3.18125 Z9 3.18124 0.00000 0.00000 0.00000 0.00000 3.18125 X10 -1.98172 0.00000 0.00000 0.00000 0.00000 -1.98172 Y10 1.98172 0.00000 0.00000 0.00000 0.00000 1.98172 Z10 -1.98172 0.00000 0.00000 0.00000 0.00000 -1.98172 X11 -0.80245 0.00000 0.00000 0.00000 0.00000 -0.80245 Y11 3.18124 0.00000 0.00000 0.00000 0.00000 3.18125 Z11 -3.18124 0.00000 0.00000 0.00000 0.00000 -3.18125 X12 -3.18124 0.00000 0.00000 0.00000 0.00000 -3.18125 Y12 0.80245 0.00000 0.00000 0.00000 0.00000 0.80245 Z12 -3.18124 0.00000 0.00000 0.00000 0.00000 -3.18125 X13 -3.18124 0.00000 0.00000 0.00000 0.00000 -3.18125 Y13 3.18124 0.00000 0.00000 0.00000 0.00000 3.18125 Z13 -0.80245 0.00000 0.00000 0.00000 0.00000 -0.80245 X14 1.98172 0.00000 0.00000 0.00000 0.00000 1.98172 Y14 -1.98172 0.00000 0.00000 0.00000 0.00000 -1.98172 Z14 -1.98172 0.00000 0.00000 0.00000 0.00000 -1.98172 X15 0.80245 0.00000 0.00000 0.00000 0.00000 0.80245 Y15 -3.18124 0.00000 0.00000 0.00000 0.00000 -3.18125 Z15 -3.18124 0.00000 0.00000 0.00000 0.00000 -3.18125 X16 3.18124 0.00000 0.00000 0.00000 0.00000 3.18125 Y16 -0.80245 0.00000 0.00000 0.00000 0.00000 -0.80245 Z16 -3.18124 0.00000 0.00000 0.00000 0.00000 -3.18125 X17 3.18124 0.00000 0.00000 0.00000 0.00000 3.18125 Y17 -3.18124 0.00000 0.00000 0.00000 0.00000 -3.18125 Z17 -0.80245 0.00000 0.00000 0.00000 0.00000 -0.80245 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-9.797078D-12 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 3 minutes 28.8 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 14:11:54 2014.