Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102016/Gau-12287.inp" -scrdir="/home/scan-user-1/run/102016/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12291. 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. 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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 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 14-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8289196.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; ----------- BH3NH3 freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. -0.93658 H -0.87597 -0.77671 -1.24148 N 0. 0. 0.73112 H 0.19056 -0.93138 1.09649 H 0.71132 0.63072 1.09649 H 1.11063 -0.37026 -1.24148 H -0.90188 0.30066 1.09649 H -0.23467 1.14696 -1.24148 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 5 0 0.000000 0.000000 -0.936582 2 1 0 -0.875966 -0.776707 -1.241476 3 7 0 0.000000 0.000000 0.731124 4 1 0 0.190558 -0.931384 1.096490 5 1 0 0.711323 0.630721 1.096490 6 1 0 1.110631 -0.370256 -1.241476 7 1 0 -0.901882 0.300664 1.096490 8 1 0 -0.234665 1.146962 -1.241476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209773 0.000000 3 N 1.667706 2.293849 0.000000 4 H 2.244364 2.574390 1.018470 0.000000 5 H 2.244364 3.156965 1.018470 1.646623 0.000000 6 H 1.209773 2.027750 2.293849 2.574390 2.574391 7 H 2.244364 2.574390 1.018471 1.646623 1.646623 8 H 1.209773 2.027750 2.293848 3.156964 2.574390 6 7 8 6 H 0.000000 7 H 3.156965 0.000000 8 H 2.027750 2.574390 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.936582 2 1 0 1.013875 0.585361 -1.241476 3 7 0 0.000000 0.000000 0.731124 4 1 0 0.000000 0.950678 1.096490 5 1 0 -0.823311 -0.475339 1.096490 6 1 0 -1.013875 0.585361 -1.241476 7 1 0 0.823311 -0.475339 1.096490 8 1 0 0.000000 -1.170722 -1.241476 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4933481 17.5069436 17.5069436 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427605539 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246891252 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. 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=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 symmetry-blocked form, NReq=2563751. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.34D-01 1.56D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.49D-03 1.59D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.33D-06 6.94D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.05D-08 3.72D-05. 9 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 7.25D-12 7.37D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 3.54D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.40D-16 Solved reduced A of dimension 87 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 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) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04079 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.582088 0.417380 0.182976 -0.017554 -0.017554 0.417380 2 H 0.417380 0.766688 -0.027571 -0.001442 0.003405 -0.020034 3 N 0.182976 -0.027571 6.475567 0.338532 0.338532 -0.027571 4 H -0.017554 -0.001442 0.338532 0.418939 -0.021357 -0.001442 5 H -0.017554 0.003405 0.338532 -0.021357 0.418939 -0.001442 6 H 0.417380 -0.020034 -0.027571 -0.001442 -0.001442 0.766688 7 H -0.017554 -0.001442 0.338532 -0.021357 -0.021357 0.003405 8 H 0.417380 -0.020034 -0.027571 0.003405 -0.001442 -0.020034 7 8 1 B -0.017554 0.417380 2 H -0.001442 -0.020034 3 N 0.338532 -0.027571 4 H -0.021357 0.003405 5 H -0.021357 -0.001442 6 H 0.003405 -0.020034 7 H 0.418939 -0.001442 8 H -0.001442 0.766688 Mulliken charges: 1 1 B 0.035456 2 H -0.116951 3 N -0.591427 4 H 0.302274 5 H 0.302274 6 H -0.116951 7 H 0.302274 8 H -0.116951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315395 3 N 0.315395 APT charges: 1 1 B 0.527374 2 H -0.235332 3 N -0.363349 4 H 0.180655 5 H 0.180655 6 H -0.235332 7 H 0.180655 8 H -0.235330 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.178619 3 N 0.178617 Electronic spatial extent (au): = 117.9161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5735 ZZ= -16.1086 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3567 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5915 ZZZ= 18.3852 XYY= 0.0000 XXY= -1.5915 XXZ= 8.1062 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2848 YYYY= -34.2848 ZZZZ= -106.6760 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4283 XXZZ= -23.5140 YYZZ= -23.5140 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044276055388D+01 E-N=-2.729732447516D+02 KE= 8.236808155540D+01 Symmetry A' KE= 7.822526086589D+01 Symmetry A" KE= 4.142820689508D+00 Exact polarizability: 24.102 0.000 24.102 0.000 0.000 22.944 Approx polarizability: 31.233 0.000 31.233 0.000 0.000 26.332 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 --- -0.1135 -0.0485 -0.0214 2.5528 2.7328 4.4823 Low frequencies --- 263.3711 632.9789 638.4939 Diagonal vibrational polarizability: 2.5456591 2.5456495 5.0237055 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 A1 E Frequencies -- 263.3710 632.9789 638.4939 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0113 3.5474 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.48 -0.03 -0.01 0.00 2 1 -0.18 0.32 0.00 -0.03 -0.02 0.29 0.11 0.01 0.44 3 7 0.00 0.00 0.00 0.00 0.00 -0.36 -0.05 -0.01 0.00 4 1 0.45 0.00 0.00 0.00 0.00 -0.36 0.21 0.04 -0.13 5 1 -0.22 0.39 0.00 0.00 0.00 -0.36 0.18 0.03 0.56 6 1 -0.18 -0.32 0.00 0.03 -0.02 0.29 0.12 0.05 -0.34 7 1 -0.22 -0.39 0.00 0.00 0.00 -0.36 0.18 0.06 -0.43 8 1 0.36 0.00 0.00 0.00 0.03 0.29 0.15 0.02 -0.10 4 5 6 E E E Frequencies -- 638.4955 1069.1872 1069.1884 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8990 0.8990 IR Inten -- 3.5484 40.5114 40.5099 Atom AN X Y Z X Y Z X Y Z 1 5 -0.01 0.03 0.00 0.13 0.03 0.00 -0.03 0.13 0.00 2 1 0.05 -0.14 -0.13 -0.06 0.02 -0.60 0.07 -0.15 -0.18 3 7 -0.01 0.05 0.00 -0.10 -0.02 0.00 0.02 -0.10 0.00 4 1 0.05 -0.17 0.57 0.12 0.02 -0.10 -0.03 0.07 -0.43 5 1 0.06 -0.20 -0.17 0.08 0.00 0.43 -0.04 0.12 0.13 6 1 0.01 -0.13 -0.31 -0.08 -0.09 0.46 -0.04 -0.12 -0.43 7 1 0.03 -0.19 -0.40 0.09 0.05 -0.32 0.01 0.10 0.31 8 1 0.03 -0.11 0.45 -0.16 -0.01 0.15 0.04 -0.04 0.61 7 8 9 A1 E E Frequencies -- 1196.2093 1203.5713 1203.5721 Red. masses -- 1.1451 1.0607 1.0607 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9477 3.4669 3.4672 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.11 -0.07 -0.02 0.00 0.02 -0.07 0.00 2 1 0.15 0.09 0.55 0.00 -0.25 -0.27 -0.39 0.60 -0.08 3 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 4 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 -0.01 0.01 6 1 -0.15 0.09 0.55 0.17 0.50 0.20 0.35 0.43 -0.19 7 1 0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 8 1 0.00 -0.17 0.55 0.73 -0.03 0.07 -0.17 -0.13 0.27 10 11 12 A1 E E Frequencies -- 1328.8000 1676.0278 1676.0278 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6435 27.5649 27.5645 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 3 7 0.00 0.00 0.11 -0.06 -0.01 0.00 -0.01 0.06 0.00 4 1 0.00 0.21 -0.53 0.74 -0.02 0.04 0.10 0.15 -0.28 5 1 -0.18 -0.11 -0.53 0.02 -0.32 -0.26 0.40 -0.57 0.11 6 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 7 1 0.18 -0.11 -0.53 0.13 0.45 0.23 -0.38 -0.47 0.17 8 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 13 14 15 A1 E E Frequencies -- 2471.9746 2532.0654 2532.0674 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2217 4.2218 IR Inten -- 67.2029 231.2515 231.2434 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.04 0.10 0.02 0.00 -0.02 0.10 0.00 2 1 0.48 0.28 -0.15 -0.64 -0.38 0.20 -0.21 -0.11 0.07 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 6 1 -0.48 0.28 -0.15 -0.50 0.30 -0.16 0.46 -0.25 0.14 7 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.00 -0.56 -0.15 0.01 -0.17 -0.05 0.00 -0.76 -0.21 16 17 18 A1 E E Frequencies -- 3464.1105 3581.1570 3581.1570 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2520 8.2520 IR Inten -- 2.5114 27.9569 27.9573 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 7 0.00 0.00 -0.04 0.00 0.08 0.00 0.08 0.00 0.00 4 1 0.00 0.55 0.18 0.00 -0.76 -0.28 0.02 0.00 0.00 5 1 -0.47 -0.27 0.18 -0.34 -0.18 0.14 -0.57 -0.34 0.24 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.47 -0.27 0.18 0.33 -0.18 0.14 -0.57 0.34 -0.25 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55652 103.08717 103.08717 X 0.00000 0.71573 -0.69837 Y 0.00000 0.69837 0.71573 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52712 0.84020 0.84020 Rotational constants (GHZ): 73.49335 17.50694 17.50694 Zero-point vibrational energy 183976.4 (Joules/Mol) 43.97142 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.93 910.71 918.65 918.65 1538.32 (Kelvin) 1538.32 1721.08 1731.67 1731.67 1911.84 2411.43 2411.43 3556.62 3643.07 3643.08 4984.08 5152.48 5152.48 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.047609 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.177080 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 57.357 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.606 6.052 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.126264D-21 -21.898722 -50.423671 Total V=0 0.215037D+11 10.332513 23.791491 Vib (Bot) 0.962768D-32 -32.016479 -73.720666 Vib (Bot) 1 0.736254D+00 -0.132972 -0.306180 Vib (V=0) 0.163967D+01 0.214757 0.494496 Vib (V=0) 1 0.138998D+01 0.143010 0.329292 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192758D+04 3.285013 7.564022 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 -0.000000702 2 1 0.000000875 0.000000776 0.000000180 3 7 0.000000000 0.000000000 -0.000000369 4 1 -0.000000059 0.000000290 0.000000177 5 1 -0.000000221 -0.000000196 0.000000177 6 1 -0.000001110 0.000000370 0.000000180 7 1 0.000000281 -0.000000094 0.000000177 8 1 0.000000234 -0.000001146 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001146 RMS 0.000000465 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 0.01755 0.01755 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12355 0.14021 Eigenvalues --- 0.14021 0.19816 0.30462 0.50868 0.50868 Eigenvalues --- 0.61218 0.94786 0.94786 Angle between quadratic step and forces= 34.49 degrees. ClnCor: largest displacement from symmetrization is 2.83D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.04D-16 for atom 8. 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 -1.76988 0.00000 0.00000 0.00000 0.00000 -1.76989 X2 -1.65534 0.00000 0.00000 0.00000 0.00000 -1.65533 Y2 -1.46776 0.00000 0.00000 0.00000 0.00000 -1.46776 Z2 -2.34605 0.00000 0.00000 0.00000 0.00000 -2.34605 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 1.38162 0.00000 0.00000 0.00000 0.00000 1.38162 X4 0.36010 0.00000 0.00000 0.00000 0.00000 0.36010 Y4 -1.76006 0.00000 0.00000 0.00000 0.00000 -1.76006 Z4 2.07207 0.00000 0.00000 0.00000 0.00000 2.07207 X5 1.34421 0.00000 0.00000 0.00000 0.00000 1.34420 Y5 1.19189 0.00000 0.00000 0.00000 0.00000 1.19189 Z5 2.07207 0.00000 0.00000 0.00000 0.00000 2.07207 X6 2.09879 0.00000 0.00000 -0.00001 -0.00001 2.09878 Y6 -0.69968 0.00000 0.00000 0.00000 0.00000 -0.69968 Z6 -2.34605 0.00000 0.00000 0.00000 0.00000 -2.34605 X7 -1.70431 0.00000 0.00000 0.00000 0.00000 -1.70431 Y7 0.56817 0.00000 0.00000 0.00000 0.00000 0.56817 Z7 2.07207 0.00000 0.00000 0.00000 0.00000 2.07207 X8 -0.44345 0.00000 0.00000 0.00000 0.00000 -0.44345 Y8 2.16744 0.00000 0.00000 -0.00001 -0.00001 2.16744 Z8 -2.34605 0.00000 0.00000 0.00000 0.00000 -2.34605 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.143368D-11 Optimization completed. -- Stationary point found. 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Kearns Job cpu time: 0 days 0 hours 0 minutes 60.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 14 18:23:42 2014.