Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8592. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=H:\2ndyearcomplabsummer\MAXS_NH3BH3_FREQ.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # 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; ---------- NH3BH3 OPT ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.06373 -0.48993 -1.24159 H 0.95616 -0.67625 -1.24159 H 0.10757 1.16618 -1.24159 H -0.08731 -0.94675 1.096 H 0.86356 0.39776 1.096 H -0.77626 0.54899 1.096 B 0. 0. -0.93604 N 0. 0. 0.731 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 -1.063726 -0.489931 -1.241588 2 1 0 0.956156 -0.676248 -1.241588 3 1 0 0.107570 1.166179 -1.241588 4 1 0 -0.087309 -0.946750 1.095997 5 1 0 0.863564 0.397763 1.095997 6 1 0 -0.776255 0.548987 1.095997 7 5 0 0.000000 0.000000 -0.936044 8 7 0 0.000000 0.000000 0.730999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028457 0.000000 3 H 2.028456 2.028456 0.000000 4 H 2.574175 2.574159 3.157016 0.000000 5 H 3.157016 2.574175 2.574159 1.646777 0.000000 6 H 2.574159 3.157016 2.574175 1.646777 1.646777 7 B 1.210332 1.210332 1.210331 2.243468 2.243468 8 N 2.294046 2.294046 2.294045 1.018421 1.018421 6 7 8 6 H 0.000000 7 B 2.243468 0.000000 8 N 1.018421 1.667043 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 -0.489931 1.063726 -1.241588 2 1 0 -0.676248 -0.956156 -1.241588 3 1 0 1.166179 -0.107570 -1.241588 4 1 0 -0.946750 0.087309 1.095997 5 1 0 0.397763 -0.863564 1.095997 6 1 0 0.548987 0.776255 1.095997 7 5 0 0.000000 0.000000 -0.936044 8 7 0 0.000000 0.000000 0.730999 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570073 17.5156203 17.5156203 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.4454006041 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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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 (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2589679. 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) = -83.2246885698 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 canonical form, NReq=2559269. 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= 2.35D-01 1.56D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.47D-03 1.47D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.04D-06 6.02D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.99D-09 2.60D-05. 6 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 6.42D-12 5.70D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 4.29D-15 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 84 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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41347 -6.67465 -0.94757 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50386 -0.34684 -0.26691 -0.26691 Alpha virt. eigenvalues -- 0.02815 0.10581 0.10581 0.18593 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24957 0.45513 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66846 0.78881 0.80137 Alpha virt. eigenvalues -- 0.80137 0.88751 0.95638 0.95638 0.99939 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44171 1.54938 1.54938 Alpha virt. eigenvalues -- 1.66113 1.76059 1.76059 2.00501 2.08663 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27051 2.27051 2.29472 Alpha virt. eigenvalues -- 2.44316 2.44316 2.44821 2.69139 2.69139 Alpha virt. eigenvalues -- 2.72394 2.90688 2.90688 3.03973 3.16386 Alpha virt. eigenvalues -- 3.21833 3.21833 3.40167 3.40167 3.63740 Alpha virt. eigenvalues -- 4.11372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766817 -0.020019 -0.020019 -0.001445 0.003408 -0.001445 2 H -0.020019 0.766817 -0.020019 -0.001445 -0.001445 0.003408 3 H -0.020019 -0.020019 0.766817 0.003408 -0.001445 -0.001445 4 H -0.001445 -0.001445 0.003408 0.418830 -0.021342 -0.021342 5 H 0.003408 -0.001445 -0.001445 -0.021342 0.418830 -0.021342 6 H -0.001445 0.003408 -0.001445 -0.021342 -0.021342 0.418830 7 B 0.417309 0.417309 0.417309 -0.017585 -0.017585 -0.017585 8 N -0.027581 -0.027581 -0.027581 0.338568 0.338568 0.338568 7 8 1 H 0.417309 -0.027581 2 H 0.417309 -0.027581 3 H 0.417309 -0.027581 4 H -0.017585 0.338568 5 H -0.017585 0.338568 6 H -0.017585 0.338568 7 B 3.582429 0.183206 8 N 0.183206 6.475016 Mulliken charges: 1 1 H -0.117024 2 H -0.117024 3 H -0.117024 4 H 0.302355 5 H 0.302355 6 H 0.302355 7 B 0.035192 8 N -0.591184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315880 8 N 0.315880 APT charges: 1 1 H -0.235456 2 H -0.235458 3 H -0.235457 4 H 0.180818 5 H 0.180818 6 H 0.180818 7 B 0.527414 8 N -0.363495 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178957 8 N 0.178959 Electronic spatial extent (au): = 117.9050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5667 Tot= 5.5667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5754 YY= -15.5754 ZZ= -16.1156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1801 YY= 0.1801 ZZ= -0.3602 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5329 YYY= -0.4340 ZZZ= 18.3894 XYY= 1.5329 XXY= 0.4340 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3038 YYYY= -34.3038 ZZZZ= -106.6651 XXXY= 0.0000 XXXZ= -0.7537 YYYX= 0.0000 YYYZ= -0.2134 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5150 YYZZ= -23.5150 XXYZ= 0.2134 YYXZ= 0.7537 ZZXY= 0.0000 N-N= 4.044540060405D+01 E-N=-2.729767818606D+02 KE= 8.236709883512D+01 Exact polarizability: 24.111 0.000 24.111 0.000 0.000 22.942 Approx polarizability: 31.247 0.000 31.247 0.000 0.000 26.329 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 --- -0.0261 -0.0083 -0.0026 9.6692 9.6774 37.9658 Low frequencies --- 265.3241 634.4274 639.1700 Diagonal vibrational polarizability: 2.5486132 2.5485958 5.0117728 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 E Frequencies -- 265.2739 634.4274 639.1693 Red. masses -- 1.0078 4.9941 1.0452 Frc consts -- 0.0418 1.1843 0.2516 IR Inten -- 0.0000 13.8831 3.5431 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 -0.15 0.00 0.01 -0.03 0.29 -0.05 -0.12 -0.36 2 1 0.30 -0.21 0.00 0.02 0.03 0.29 -0.01 -0.11 0.43 3 1 0.03 0.36 0.00 -0.03 0.00 0.29 -0.03 -0.15 -0.07 4 1 0.04 0.45 0.00 0.00 0.00 -0.36 -0.05 -0.21 -0.09 5 1 -0.41 -0.19 0.00 0.00 0.00 -0.36 -0.06 -0.18 -0.46 6 1 0.37 -0.26 0.00 0.00 0.00 -0.36 -0.03 -0.18 0.55 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.01 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.01 0.05 0.00 4 5 6 E E E Frequencies -- 639.1695 1069.8503 1069.8504 Red. masses -- 1.0452 1.3348 1.3348 Frc consts -- 0.2516 0.9002 0.9002 IR Inten -- 3.5436 40.5010 40.5010 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.01 -0.29 -0.15 -0.07 -0.02 -0.02 0.03 0.63 2 1 0.14 -0.05 -0.17 -0.08 0.02 0.56 -0.11 0.10 -0.30 3 1 0.10 -0.03 0.45 -0.04 -0.09 -0.53 -0.01 0.14 -0.33 4 1 0.17 -0.05 0.58 0.06 0.06 0.38 0.03 -0.11 0.24 5 1 0.20 -0.03 -0.37 0.11 0.06 0.01 0.03 -0.06 -0.45 6 1 0.20 -0.06 -0.21 0.08 0.01 -0.39 0.07 -0.09 0.21 7 5 -0.03 0.01 0.00 0.12 0.06 0.00 0.06 -0.12 0.00 8 7 -0.05 0.01 0.00 -0.09 -0.05 0.00 -0.05 0.09 0.00 7 8 9 A E E Frequencies -- 1197.0794 1204.0582 1204.0583 Red. masses -- 1.1455 1.0608 1.0608 Frc consts -- 0.9671 0.9061 0.9061 IR Inten -- 108.8390 3.4910 3.4910 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.16 0.55 0.68 0.31 -0.01 -0.04 0.13 0.28 2 1 -0.10 -0.14 0.55 0.23 -0.30 0.25 0.58 -0.33 -0.13 3 1 0.17 -0.02 0.55 -0.08 0.40 -0.24 -0.13 -0.63 -0.15 4 1 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 0.01 5 1 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 6 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.01 0.01 7 5 0.00 0.00 -0.11 -0.06 -0.03 0.00 -0.03 0.06 0.00 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 10 11 12 A E E Frequencies -- 1328.2940 1675.8664 1675.8664 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2258 1.7466 1.7466 IR Inten -- 113.8461 27.5876 27.5875 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 2 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 3 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 4 1 0.21 -0.02 0.53 0.10 0.72 0.07 -0.13 0.20 -0.28 5 1 -0.09 0.19 0.53 0.24 -0.05 -0.28 0.64 0.34 0.08 6 1 -0.12 -0.17 0.53 -0.49 0.22 0.20 0.37 -0.39 0.20 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.11 0.01 -0.06 0.00 -0.06 -0.01 0.00 13 14 15 A E E Frequencies -- 2468.6429 2528.2407 2528.2411 Red. masses -- 1.0219 1.1176 1.1176 Frc consts -- 3.6691 4.2089 4.2089 IR Inten -- 67.3663 231.5626 231.5596 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.51 -0.15 -0.09 0.15 -0.05 -0.32 0.69 -0.21 2 1 -0.32 -0.46 -0.15 0.43 0.61 0.21 0.14 0.18 0.06 3 1 0.56 -0.05 -0.15 0.57 -0.06 -0.16 -0.53 0.04 0.15 4 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 7 5 0.00 0.00 0.04 -0.08 -0.06 0.00 0.06 -0.08 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A E E Frequencies -- 3464.4747 3581.7094 3581.7094 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2625 8.2547 8.2547 IR Inten -- 2.5216 28.0744 28.0745 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.55 -0.05 -0.18 0.70 -0.06 -0.26 0.29 -0.04 -0.11 5 1 -0.23 0.50 -0.18 0.24 -0.55 0.22 -0.21 0.42 -0.17 6 1 -0.32 -0.45 -0.18 0.04 0.09 0.04 0.44 0.62 0.28 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.04 -0.07 0.04 0.00 -0.04 -0.07 0.00 ------------------- - 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 -- 24.56867 103.03610 103.03610 X 0.00000 0.84800 -0.53000 Y 0.00000 0.53000 0.84800 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52538 0.84062 0.84062 Rotational constants (GHZ): 73.45701 17.51562 17.51562 Zero-point vibrational energy 183961.6 (Joules/Mol) 43.96788 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 381.67 912.80 919.62 919.62 1539.27 (Kelvin) 1539.27 1722.33 1732.37 1732.37 1911.12 2411.19 2411.19 3551.82 3637.57 3637.57 4984.60 5153.27 5153.27 Zero-point correction= 0.070067 (Hartree/Particle) Thermal correction to Energy= 0.073907 Thermal correction to Enthalpy= 0.074852 Thermal correction to Gibbs Free Energy= 0.047608 Sum of electronic and zero-point Energies= -83.154621 Sum of electronic and thermal Energies= -83.150781 Sum of electronic and thermal Enthalpies= -83.149837 Sum of electronic and thermal Free Energies= -83.177081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.378 12.003 57.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.600 6.041 3.095 Vibration 1 0.671 1.737 1.627 Q Log10(Q) Ln(Q) Total Bot 0.126446D-21 -21.898094 -50.422226 Total V=0 0.214067D+11 10.330549 23.786968 Vib (Bot) 0.964399D-32 -32.015743 -73.718973 Vib (Bot) 1 0.730278D+00 -0.136512 -0.314330 Vib (V=0) 0.163268D+01 0.212900 0.490221 Vib (V=0) 1 0.138505D+01 0.141464 0.325733 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192711D+04 3.284905 7.563774 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000199595 0.000091788 0.000082640 2 1 -0.000179283 0.000126956 0.000082639 3 1 -0.000020311 -0.000218753 0.000082644 4 1 -0.000001166 -0.000013581 0.000052143 5 1 0.000012347 0.000005780 0.000052147 6 1 -0.000011182 0.000007803 0.000052150 7 5 -0.000000001 0.000000004 -0.000350277 8 7 0.000000002 0.000000003 -0.000054086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350277 RMS 0.000111731 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 --- 0.00268 0.01759 0.01759 0.04257 0.05837 Eigenvalues --- 0.05837 0.08914 0.08914 0.12367 0.14020 Eigenvalues --- 0.14020 0.19824 0.30459 0.50734 0.50734 Eigenvalues --- 0.61223 0.94825 0.94825 Angle between quadratic step and forces= 31.99 degrees. ClnCor: largest displacement from symmetrization is 1.74D-07 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 6. TrRot= 0.000000 0.000000 -0.000168 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.01015 0.00020 0.00000 0.00071 0.00071 -2.00944 Y1 -0.92584 0.00009 0.00000 0.00032 0.00032 -0.92551 Z1 -2.34626 0.00008 0.00000 0.00005 -0.00012 -2.34638 X2 1.80687 -0.00018 0.00000 -0.00063 -0.00063 1.80624 Y2 -1.27792 0.00013 0.00000 0.00045 0.00045 -1.27747 Z2 -2.34626 0.00008 0.00000 0.00005 -0.00012 -2.34638 X3 0.20328 -0.00002 0.00000 -0.00007 -0.00007 0.20320 Y3 2.20376 -0.00022 0.00000 -0.00077 -0.00077 2.20299 Z3 -2.34626 0.00008 0.00000 0.00005 -0.00012 -2.34638 X4 -0.16499 0.00000 0.00000 0.00001 0.00001 -0.16498 Y4 -1.78910 -0.00001 0.00000 0.00017 0.00017 -1.78893 Z4 2.07113 0.00005 0.00000 0.00077 0.00060 2.07174 X5 1.63190 0.00001 0.00000 -0.00015 -0.00015 1.63175 Y5 0.75166 0.00001 0.00000 -0.00007 -0.00007 0.75159 Z5 2.07113 0.00005 0.00000 0.00077 0.00060 2.07174 X6 -1.46691 -0.00001 0.00000 0.00014 0.00014 -1.46677 Y6 1.03743 0.00001 0.00000 -0.00009 -0.00009 1.03734 Z6 2.07113 0.00005 0.00000 0.00077 0.00060 2.07174 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -1.76887 -0.00035 0.00000 -0.00118 -0.00135 -1.77022 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 1.38139 -0.00005 0.00000 0.00007 -0.00009 1.38129 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.001350 0.001800 YES RMS Displacement 0.000450 0.001200 YES Predicted change in Energy=-5.238448D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 15:54:31 2018.