Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72429/Gau-11101.inp -scrdir=/home/scan-user-1/run/72429/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 11102. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3874214.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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; ---------------- NH3BH3 Frequency ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 1.24136 -0.26106 1.14136 H 1.24132 -0.85798 -0.79671 H 1.24142 1.11897 -0.34461 H -1.097 0.21156 -0.92674 H -1.09682 -0.90842 0.28016 H -1.09695 0.69681 0.64661 B 0.93725 0.00002 -0.00002 N -0.73137 0. 0. 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 1 0 1.241359 -0.261058 1.141355 2 1 0 1.241323 -0.857978 -0.796713 3 1 0 1.241423 1.118966 -0.344608 4 1 0 -1.096999 0.211558 -0.926740 5 1 0 -1.096815 -0.908419 0.280158 6 1 0 -1.096951 0.696811 0.646608 7 5 0 0.937248 0.000018 -0.000018 8 7 0 -0.731369 0.000004 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027911 0.000000 3 H 2.027943 2.027981 0.000000 4 H 3.157262 2.574600 2.574973 0.000000 5 H 2.574450 2.574701 3.157211 1.646497 0.000000 6 H 2.574875 3.157225 2.574629 1.646479 1.646526 7 B 1.209701 1.209687 1.209673 2.245378 2.245255 8 N 2.294012 2.293993 2.294067 1.018477 1.018464 6 7 8 6 H 0.000000 7 B 2.245353 0.000000 8 N 1.018473 1.668617 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 1 0 1.241359 -0.255719 1.142563 2 1 0 1.241323 -0.861693 -0.792693 3 1 0 1.241423 1.117343 -0.349835 4 1 0 -1.096999 0.207223 -0.927719 5 1 0 -1.096815 -0.907099 0.284402 6 1 0 -1.096951 0.699827 0.643343 7 5 0 0.937248 0.000018 -0.000018 8 7 0 -0.731369 0.000004 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4891589 17.4943359 17.4941803 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4350609288 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651274. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246897464 A.U. after 11 cycles Convg = 0.4304D-08 -V/T = 2.0104 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111 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=2497791. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.08D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 8.05D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 5.92D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. Inverted reduced A of dimension 124 with in-core refinement. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41332 -6.67460 -0.94735 -0.54780 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34676 -0.26709 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18551 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45490 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65288 0.66872 0.78880 0.80146 Alpha virt. eigenvalues -- 0.80147 0.88742 0.95673 0.95675 0.99951 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44150 1.54896 1.54897 Alpha virt. eigenvalues -- 1.66069 1.76078 1.76081 2.00533 2.08650 Alpha virt. eigenvalues -- 2.18125 2.18126 2.27050 2.27053 2.29431 Alpha virt. eigenvalues -- 2.44337 2.44341 2.44760 2.69183 2.69187 Alpha virt. eigenvalues -- 2.72486 2.90674 2.90678 3.04093 3.16380 Alpha virt. eigenvalues -- 3.21925 3.21928 3.40206 3.40209 3.63682 Alpha virt. eigenvalues -- 4.11344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766680 -0.020051 -0.020043 0.003399 -0.001438 -0.001435 2 H -0.020051 0.766681 -0.020040 -0.001438 -0.001434 0.003400 3 H -0.020043 -0.020040 0.766641 -0.001434 0.003399 -0.001437 4 H 0.003399 -0.001438 -0.001434 0.418998 -0.021363 -0.021366 5 H -0.001438 -0.001434 0.003399 -0.021363 0.418978 -0.021360 6 H -0.001435 0.003400 -0.001437 -0.021366 -0.021360 0.418993 7 B 0.417387 0.417386 0.417395 -0.017507 -0.017510 -0.017508 8 N -0.027560 -0.027562 -0.027557 0.338501 0.338508 0.338501 7 8 1 H 0.417387 -0.027560 2 H 0.417386 -0.027562 3 H 0.417395 -0.027557 4 H -0.017507 0.338501 5 H -0.017510 0.338508 6 H -0.017508 0.338501 7 B 3.581794 0.182661 8 N 0.182661 6.476252 Mulliken atomic charges: 1 1 H -0.116939 2 H -0.116941 3 H -0.116922 4 H 0.302210 5 H 0.302221 6 H 0.302213 7 B 0.035902 8 N -0.591744 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314900 8 N 0.314900 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235363 2 H -0.235309 3 H -0.235306 4 H 0.180542 5 H 0.180569 6 H 0.180551 7 B 0.527917 8 N -0.363602 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 B -0.178060 8 N 0.178060 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5622 Y= 0.0000 Z= 0.0000 Tot= 5.5622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1044 YY= -15.5735 ZZ= -15.5739 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3538 YY= 0.1771 ZZ= 0.1767 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3859 YYY= -0.9747 ZZZ= -1.2566 XYY= -8.1054 XXY= 0.0005 XXZ= -0.0003 XZZ= -8.1055 YZZ= 0.9747 YYZ= 1.2568 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7188 YYYY= -34.2843 ZZZZ= -34.2843 XXXY= -0.0008 XXXZ= 0.0005 YYYX= 0.4798 YYYZ= -0.0001 ZZZX= 0.6198 ZZZY= 0.0000 XXYY= -23.5221 XXZZ= -23.5219 YYZZ= -11.4281 XXYZ= 0.0001 YYXZ= -0.6198 ZZXY= -0.4797 N-N= 4.043506092876D+01 E-N=-2.729582933613D+02 KE= 8.236778353630D+01 Exact polarizability: 22.950 0.000 24.104 0.001 -0.001 24.104 Approx polarizability: 26.337 0.000 31.233 0.001 0.000 31.233 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 --- -9.7439 -0.0007 -0.0005 0.0004 10.2232 23.6187 Low frequencies --- 263.7041 631.1551 637.3494 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 -- 263.7034 631.1549 637.3494 Red. masses -- 1.0078 5.0043 1.0453 Frc consts -- 0.0413 1.1745 0.2502 IR Inten -- 0.0000 14.1473 3.5753 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.36 -0.08 0.30 -0.01 0.03 -0.21 0.12 0.08 2 1 0.00 0.25 -0.27 0.28 -0.02 -0.03 0.46 0.08 0.07 3 1 0.00 0.11 0.35 0.29 0.03 -0.01 -0.24 0.09 0.11 4 1 0.00 -0.44 -0.10 -0.35 0.00 0.00 -0.28 0.16 0.12 5 1 0.00 0.13 0.43 -0.36 0.00 -0.01 -0.31 0.14 0.14 6 1 0.00 0.30 -0.33 -0.37 0.00 -0.01 0.58 0.13 0.11 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.02 -0.02 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.04 -0.03 4 5 6 A A A Frequencies -- 639.0204 1068.5910 1069.3046 Red. masses -- 1.0452 1.3340 1.3342 Frc consts -- 0.2515 0.8975 0.8988 IR Inten -- 3.5462 40.4701 40.5310 Atom AN X Y Z X Y Z X Y Z 1 1 0.40 0.09 -0.08 -0.36 0.13 0.05 -0.52 -0.10 0.01 2 1 -0.02 0.10 -0.12 0.63 0.02 0.04 -0.05 -0.12 0.12 3 1 -0.39 0.06 -0.11 -0.27 0.06 0.14 0.57 -0.01 0.08 4 1 0.52 0.13 -0.13 0.25 -0.09 -0.06 0.37 0.08 -0.04 5 1 -0.50 0.11 -0.15 0.19 -0.06 -0.10 -0.41 0.04 -0.07 6 1 -0.02 0.14 -0.16 -0.45 -0.04 -0.05 0.04 0.09 -0.09 7 5 0.00 -0.02 0.02 0.00 -0.09 -0.10 0.00 0.10 -0.09 8 7 0.00 -0.03 0.04 0.00 0.07 0.08 0.00 -0.08 0.07 7 8 9 A A A Frequencies -- 1195.9356 1203.4222 1203.6474 Red. masses -- 1.1448 1.0607 1.0611 Frc consts -- 0.9647 0.9051 0.9058 IR Inten -- 109.1444 3.4685 3.6361 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.01 -0.18 0.28 -0.05 -0.15 0.05 0.73 0.14 2 1 0.55 0.12 0.13 -0.12 -0.51 0.47 -0.24 0.12 -0.30 3 1 0.54 -0.17 0.04 -0.17 0.26 0.55 0.24 0.03 0.46 4 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 5 1 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 6 1 -0.02 0.00 0.00 0.01 0.01 -0.01 0.02 0.00 0.01 7 5 -0.11 0.00 0.00 0.00 0.02 -0.07 0.00 -0.07 -0.02 8 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1328.8182 1676.0199 1676.1600 Red. masses -- 1.1791 1.0555 1.0556 Frc consts -- 1.2267 1.7469 1.7474 IR Inten -- 113.4725 27.5341 27.5667 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 3 1 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 4 1 0.53 0.05 -0.21 0.26 0.35 -0.06 -0.13 0.64 0.21 5 1 0.53 -0.20 0.06 -0.02 0.23 0.71 0.29 -0.13 0.09 6 1 0.53 0.16 0.14 -0.24 -0.37 0.22 -0.16 0.36 -0.51 7 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 7 -0.11 0.00 0.00 0.00 -0.01 -0.06 0.00 -0.06 0.01 13 14 15 A A A Frequencies -- 2472.4242 2532.7416 2532.8707 Red. masses -- 1.0218 1.1176 1.1177 Frc consts -- 3.6800 4.2241 4.2246 IR Inten -- 67.0517 231.1372 231.2220 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.12 0.54 0.16 -0.13 0.56 -0.15 0.11 -0.52 2 1 0.15 -0.41 -0.38 -0.21 0.55 0.50 -0.06 0.16 0.16 3 1 0.15 0.53 -0.17 0.05 0.16 -0.07 0.21 0.73 -0.22 4 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 5 -0.04 0.00 0.00 0.00 -0.05 -0.09 0.00 -0.09 0.05 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3463.9327 3580.8311 3581.0128 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2605 8.2504 8.2513 IR Inten -- 2.5196 27.8850 27.9050 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 1 0.18 -0.12 0.54 0.19 -0.12 0.50 -0.21 0.11 -0.55 5 1 0.18 0.52 -0.16 0.09 0.22 -0.08 0.27 0.69 -0.21 6 1 0.18 -0.40 -0.37 -0.28 0.55 0.50 -0.06 0.11 0.12 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.04 0.00 0.00 0.00 -0.05 -0.07 0.00 -0.07 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55792 103.16146 103.16238 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52692 0.83959 0.83959 Rotational constants (GHZ): 73.48916 17.49434 17.49418 Zero-point vibrational energy 183967.4 (Joules/Mol) 43.96925 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.41 908.09 917.00 919.41 1537.46 (Kelvin) 1538.49 1720.68 1731.45 1731.78 1911.87 2411.42 2411.62 3557.26 3644.05 3644.23 4983.82 5152.01 5152.27 Zero-point correction= 0.070069 (Hartree/Particle) Thermal correction to Energy= 0.073915 Thermal correction to Enthalpy= 0.074859 Thermal correction to Gibbs Free Energy= 0.046568 Sum of electronic and zero-point Energies= -83.154620 Sum of electronic and thermal Energies= -83.150775 Sum of electronic and thermal Enthalpies= -83.149831 Sum of electronic and thermal Free Energies= -83.178122 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.382 12.019 59.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.605 6.057 3.114 Vibration 1 0.670 1.739 1.637 Q Log10(Q) Ln(Q) Total Bot 0.380455D-21 -21.419697 -49.320674 Total V=0 0.645582D+11 10.809951 24.890833 Vib (Bot) 0.966270D-32 -32.014901 -73.717035 Vib (Bot) 1 0.735204D+00 -0.133592 -0.307607 Vib (V=0) 0.163963D+01 0.214746 0.494472 Vib (V=0) 1 0.138912D+01 0.142738 0.328667 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578711D+04 3.762462 8.663388 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000044986 0.000000511 0.000015864 2 1 0.000048148 -0.000007685 -0.000012864 3 1 0.000054147 0.000018809 -0.000002659 4 1 0.000032476 -0.000000021 -0.000008499 5 1 0.000018443 -0.000007495 -0.000004033 6 1 0.000031997 -0.000000528 0.000007775 7 5 -0.000297435 -0.000007467 0.000001557 8 7 0.000067238 0.000003875 0.000002859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297435 RMS 0.000065766 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 --- 0.00265 0.01749 0.01758 0.04241 0.05830 Eigenvalues --- 0.05833 0.08902 0.08906 0.12349 0.14018 Eigenvalues --- 0.14025 0.19790 0.30414 0.50893 0.50901 Eigenvalues --- 0.61202 0.94760 0.94777 Angle between quadratic step and forces= 46.50 degrees. Linear search not attempted -- first point. TrRot= -0.000151 -0.000014 0.000004 0.000001 0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.34583 0.00004 0.00000 0.00008 -0.00007 2.34576 Y1 -0.49333 0.00000 0.00000 0.00061 0.00060 -0.49273 Z1 2.15685 0.00002 0.00000 -0.00009 -0.00009 2.15676 X2 2.34576 0.00005 0.00000 0.00011 -0.00004 2.34572 Y2 -1.62134 -0.00001 0.00000 -0.00010 -0.00011 -1.62145 Z2 -1.50557 -0.00001 0.00000 0.00041 0.00042 -1.50515 X3 2.34595 0.00005 0.00000 0.00005 -0.00011 2.34584 Y3 2.11454 0.00002 0.00000 -0.00032 -0.00034 2.11420 Z3 -0.65121 0.00000 0.00000 -0.00037 -0.00037 -0.65159 X4 -2.07303 0.00003 0.00000 0.00080 0.00065 -2.07238 Y4 0.39979 0.00000 0.00000 0.00056 0.00054 0.40033 Z4 -1.75128 -0.00001 0.00000 0.00000 0.00001 -1.75128 X5 -2.07268 0.00002 0.00000 0.00045 0.00030 -2.07238 Y5 -1.71666 -0.00001 0.00000 -0.00026 -0.00027 -1.71694 Z5 0.52942 0.00000 0.00000 -0.00053 -0.00052 0.52890 X6 -2.07294 0.00003 0.00000 0.00081 0.00066 -2.07227 Y6 1.31678 0.00000 0.00000 -0.00030 -0.00032 1.31646 Z6 1.22191 0.00001 0.00000 0.00053 0.00053 1.22245 X7 1.77114 -0.00030 0.00000 -0.00145 -0.00160 1.76954 Y7 0.00003 -0.00001 0.00000 -0.00003 -0.00004 0.00000 Z7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 X8 -1.38209 0.00007 0.00000 0.00035 0.00020 -1.38188 Y8 0.00001 0.00000 0.00000 -0.00005 -0.00006 -0.00006 Z8 0.00001 0.00000 0.00000 0.00002 0.00003 0.00004 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.001600 0.001800 YES RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-2.620924D-07 Optimization completed. -- Stationary point found. 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GORDON ROHMAN Job cpu time: 0 days 0 hours 1 minutes 4.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 15:56:32 2013.