Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13000. 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 07-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mc4717\Desktop\3rdyearlabMariaChristou\MCH_BH3NH3_OPT_ 631g_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 B 0. 0. -0.93712 H 1.16407 0.12426 -1.24166 H -0.47442 -1.07024 -1.24166 N 0. 0. 0.73146 H 0.56046 -0.76788 1.09679 H 0.38477 0.86931 1.09679 H -0.94523 -0.10143 1.09679 H -0.68965 0.94598 -1.24166 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 -0.937119 2 1 0 1.164067 0.124259 -1.241657 3 1 0 -0.474422 -1.070241 -1.241657 4 7 0 0.000000 0.000000 0.731455 5 1 0 0.560461 -0.767879 1.096794 6 1 0 0.384772 0.869313 1.096794 7 1 0 -0.945233 -0.101434 1.096794 8 1 0 -0.689645 0.945982 -1.241657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209643 0.000000 3 H 1.209643 2.027678 0.000000 4 N 1.668574 2.294267 2.294267 0.000000 5 H 2.245118 2.574607 2.575026 1.018444 0.000000 6 H 2.245118 2.575026 3.157283 1.018444 1.646592 7 H 2.245118 3.157283 2.574607 1.018443 1.646591 8 H 1.209643 2.027678 2.027678 2.294267 3.157283 6 7 8 6 H 0.000000 7 H 1.646591 0.000000 8 H 2.574607 2.575026 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 5 0 0.000000 0.000000 -0.937119 2 1 0 -0.124259 1.164067 -1.241657 3 1 0 1.070241 -0.474422 -1.241657 4 7 0 0.000000 0.000000 0.731455 5 1 0 0.767879 0.560461 1.096794 6 1 0 -0.869313 0.384772 1.096794 7 1 0 0.101434 -0.945233 1.096794 8 1 0 -0.945982 -0.689645 -1.241657 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976026 17.4942157 17.4942157 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 40.4356884954 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) = -83.2246889277 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= 2.38D-01 1.46D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.44D-03 1.33D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.70D-06 6.56D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.03D-08 2.32D-05. 9 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 5.91D-12 6.27D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.86D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 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 (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 -- -14.41333 -6.67457 -0.94737 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26706 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18556 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24963 0.45492 0.45492 0.47856 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66866 0.78876 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88746 0.95672 0.95672 0.99964 Alpha virt. eigenvalues -- 1.18501 1.18501 1.44146 1.54893 1.54893 Alpha virt. eigenvalues -- 1.66066 1.76103 1.76103 2.00525 2.08655 Alpha virt. eigenvalues -- 2.18121 2.18121 2.27052 2.27052 2.29433 Alpha virt. eigenvalues -- 2.44338 2.44338 2.44802 2.69207 2.69207 Alpha virt. eigenvalues -- 2.72454 2.90684 2.90684 3.04099 3.16395 Alpha virt. eigenvalues -- 3.21935 3.21935 3.40198 3.40198 3.63684 Alpha virt. eigenvalues -- 4.11346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.581953 0.417398 0.417398 0.182710 -0.017515 -0.017515 2 H 0.417398 0.766612 -0.020048 -0.027544 -0.001438 -0.001433 3 H 0.417398 -0.020048 0.766612 -0.027544 -0.001433 0.003397 4 N 0.182710 -0.027544 -0.027544 6.476090 0.338528 0.338528 5 H -0.017515 -0.001438 -0.001433 0.338528 0.418922 -0.021356 6 H -0.017515 -0.001433 0.003397 0.338528 -0.021356 0.418922 7 H -0.017515 0.003397 -0.001438 0.338528 -0.021356 -0.021356 8 H 0.417398 -0.020048 -0.020048 -0.027544 0.003397 -0.001438 7 8 1 B -0.017515 0.417398 2 H 0.003397 -0.020048 3 H -0.001438 -0.020048 4 N 0.338528 -0.027544 5 H -0.021356 0.003397 6 H -0.021356 -0.001438 7 H 0.418922 -0.001433 8 H -0.001433 0.766612 Mulliken charges: 1 1 B 0.035687 2 H -0.116897 3 H -0.116897 4 N -0.591750 5 H 0.302251 6 H 0.302251 7 H 0.302251 8 H -0.116897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315004 4 N 0.315004 APT charges: 1 1 B 0.527734 2 H -0.235304 3 H -0.235303 4 N -0.363774 5 H 0.180651 6 H 0.180651 7 H 0.180651 8 H -0.235305 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.178179 4 N 0.178178 Electronic spatial extent (au): = 117.9541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5627 Tot= 5.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5729 YY= -15.5729 ZZ= -16.1063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3556 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5007 YYY= -1.5100 ZZZ= 18.3851 XYY= 0.5007 XXY= 1.5100 XXZ= 8.1059 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1059 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2798 YYYY= -34.2798 ZZZZ= -106.7296 XXXY= 0.0000 XXXZ= -0.2479 YYYX= 0.0000 YYYZ= -0.7440 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4266 XXZZ= -23.5218 YYZZ= -23.5218 XXYZ= 0.7440 YYXZ= 0.2479 ZZXY= 0.0000 N-N= 4.043568849544D+01 E-N=-2.729595589362D+02 KE= 8.236793809502D+01 Exact polarizability: 24.100 0.000 24.100 0.000 0.000 22.948 Approx polarizability: 31.228 0.000 31.228 0.000 0.000 26.336 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 --- -19.2719 -0.0311 -0.0059 0.0258 9.2807 9.2891 Low frequencies --- 262.4305 631.2241 637.8391 Diagonal vibrational polarizability: 2.5462070 2.5462289 5.0441827 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 -- 262.4300 631.2241 637.8391 Red. masses -- 1.0078 5.0090 1.0452 Frc consts -- 0.0409 1.1759 0.2505 IR Inten -- 0.0000 14.1450 3.5604 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 -0.36 -0.04 0.00 0.00 -0.03 0.29 -0.15 -0.04 -0.08 3 1 0.15 0.33 0.00 -0.03 0.01 0.29 -0.12 -0.06 -0.35 4 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.05 0.01 0.00 5 1 0.26 -0.36 0.00 0.00 0.00 -0.36 -0.17 -0.04 0.55 6 1 0.18 0.41 0.00 0.00 0.00 -0.36 -0.18 -0.07 -0.45 7 1 -0.45 -0.05 0.00 0.00 0.00 -0.36 -0.20 -0.05 -0.11 8 1 0.21 -0.29 0.00 0.03 0.02 0.29 -0.11 -0.02 0.43 4 5 6 E E E Frequencies -- 637.8392 1068.6359 1068.6360 Red. masses -- 1.0452 1.3341 1.3341 Frc consts -- 0.2505 0.8977 0.8977 IR Inten -- 3.5608 40.4713 40.4714 Atom AN X Y Z X Y Z X Y Z 1 5 0.01 -0.03 0.00 0.05 0.13 0.00 0.13 -0.05 0.00 2 1 -0.04 0.10 0.45 -0.07 -0.04 -0.57 -0.15 0.00 0.27 3 1 -0.02 0.14 -0.30 -0.07 -0.15 0.05 -0.04 0.00 -0.63 4 7 0.01 -0.05 0.00 -0.04 -0.10 0.00 -0.10 0.04 0.00 5 1 -0.07 0.20 -0.19 0.00 0.09 -0.37 0.09 -0.06 -0.25 6 1 -0.04 0.19 -0.38 0.05 0.12 -0.03 0.07 -0.02 0.45 7 1 -0.06 0.17 0.58 0.05 0.07 0.40 0.12 -0.02 -0.19 8 1 -0.06 0.14 -0.15 0.03 -0.10 0.52 -0.10 0.10 0.36 7 8 9 A E E Frequencies -- 1195.8372 1203.4291 1203.4292 Red. masses -- 1.1449 1.0609 1.0609 Frc consts -- 0.9646 0.9052 0.9052 IR Inten -- 109.1793 3.4843 3.4843 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.11 -0.03 -0.07 0.00 -0.07 0.03 0.00 2 1 -0.02 0.17 0.55 0.35 -0.08 -0.25 0.66 0.13 0.13 3 1 0.16 -0.07 0.55 0.31 0.68 0.01 -0.11 0.09 -0.28 4 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 5 1 0.00 0.00 -0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.01 6 1 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.02 7 1 0.00 0.00 -0.02 -0.01 0.00 0.02 -0.01 0.00 -0.01 8 1 -0.14 -0.10 0.55 -0.33 0.26 0.24 0.31 -0.55 0.15 10 11 12 A E E Frequencies -- 1328.3553 1676.0216 1676.0217 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2258 1.7470 1.7470 IR Inten -- 113.6452 27.5681 27.5680 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 -0.02 0.00 0.00 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 4 7 0.00 0.00 0.11 0.06 -0.01 0.00 0.01 0.06 0.00 5 1 0.17 0.12 -0.53 -0.23 0.49 -0.20 0.40 -0.36 -0.20 6 1 -0.19 0.09 -0.53 0.05 -0.23 0.28 -0.33 -0.65 -0.07 7 1 0.02 -0.21 -0.53 -0.71 -0.12 -0.07 -0.21 0.12 0.28 8 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 13 14 15 A E E Frequencies -- 2472.7257 2533.0093 2533.0098 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6810 4.2250 4.2250 IR Inten -- 67.0963 231.1396 231.1368 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.04 0.05 0.09 0.00 -0.09 0.05 0.00 2 1 -0.06 0.55 -0.15 0.08 -0.62 0.17 0.04 -0.46 0.13 3 1 0.51 -0.23 -0.15 -0.08 0.05 0.02 0.71 -0.31 -0.21 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 7 1 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 8 1 -0.45 -0.33 -0.15 -0.58 -0.42 -0.20 0.24 0.19 0.09 16 17 18 A E E Frequencies -- 3464.4225 3581.5394 3581.5394 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2624 8.2538 8.2538 IR Inten -- 2.5295 27.9605 27.9607 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 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.04 -0.03 0.07 0.00 0.07 0.03 0.00 5 1 -0.44 -0.32 -0.18 -0.14 -0.08 -0.06 -0.60 -0.44 -0.28 6 1 0.50 -0.22 -0.18 0.52 -0.22 -0.21 -0.47 0.22 0.19 7 1 -0.06 0.55 -0.18 0.07 -0.72 0.27 0.04 -0.23 0.08 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 4 has atomic number 7 and mass 14.00307 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 -- 24.55510 103.16217 103.16217 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52732 0.83959 0.83959 Rotational constants (GHZ): 73.49760 17.49422 17.49422 Zero-point vibrational energy 183961.4 (Joules/Mol) 43.96783 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 377.58 908.19 917.71 917.71 1537.53 (Kelvin) 1537.53 1720.54 1731.46 1731.46 1911.20 2411.42 2411.42 3557.70 3644.43 3644.43 4984.53 5153.03 5153.03 Zero-point correction= 0.070067 (Hartree/Particle) Thermal correction to Energy= 0.073915 Thermal correction to Enthalpy= 0.074859 Thermal correction to Gibbs Free Energy= 0.047601 Sum of electronic and zero-point Energies= -83.154622 Sum of electronic and thermal Energies= -83.150774 Sum of electronic and thermal Enthalpies= -83.149830 Sum of electronic and thermal Free Energies= -83.177088 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.382 12.023 57.370 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.605 6.062 3.124 Vibration 1 0.670 1.742 1.646 Q Log10(Q) Ln(Q) Total Bot 0.127444D-21 -21.894682 -50.414368 Total V=0 0.215736D+11 10.333923 23.794736 Vib (Bot) 0.971087D-32 -32.012742 -73.712062 Vib (Bot) 1 0.739240D+00 -0.131215 -0.302133 Vib (V=0) 0.164385D+01 0.215863 0.497042 Vib (V=0) 1 0.139245D+01 0.143781 0.331068 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192893D+04 3.285316 7.564721 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000003 -0.000000002 0.000208396 2 1 0.000041449 0.000005617 -0.000014938 3 1 -0.000015858 -0.000038710 -0.000014941 4 7 0.000000002 0.000000001 -0.000157618 5 1 0.000008316 -0.000014045 -0.000001982 6 1 0.000008001 0.000014223 -0.000001985 7 1 -0.000016316 -0.000000179 -0.000001989 8 1 -0.000025597 0.000033095 -0.000014942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208396 RMS 0.000055903 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 --- 0.00263 0.01752 0.01752 0.04242 0.05831 Eigenvalues --- 0.05831 0.08902 0.08902 0.12344 0.14020 Eigenvalues --- 0.14020 0.19785 0.30427 0.50902 0.50902 Eigenvalues --- 0.61198 0.94801 0.94801 Angle between quadratic step and forces= 57.19 degrees. ClnCor: largest displacement from symmetrization is 1.87D-07 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 3. TrRot= 0.000000 0.000000 0.000030 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 -1.77090 0.00021 0.00000 0.00102 0.00105 -1.76985 X2 2.19977 0.00004 0.00000 0.00002 0.00002 2.19979 Y2 0.23482 0.00001 0.00000 0.00048 0.00048 0.23529 Z2 -2.34639 -0.00001 0.00000 0.00035 0.00038 -2.34601 X3 -0.89653 -0.00002 0.00000 0.00040 0.00040 -0.89613 Y3 -2.02246 -0.00004 0.00000 -0.00026 -0.00026 -2.02272 Z3 -2.34639 -0.00001 0.00000 0.00035 0.00038 -2.34601 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 1.38225 -0.00016 0.00000 -0.00062 -0.00059 1.38166 X5 1.05912 0.00001 0.00000 -0.00045 -0.00045 1.05867 Y5 -1.45108 -0.00001 0.00000 -0.00037 -0.00037 -1.45145 Z5 2.07264 0.00000 0.00000 -0.00057 -0.00053 2.07211 X6 0.72711 0.00001 0.00000 0.00054 0.00054 0.72766 Y6 1.64276 0.00001 0.00000 -0.00021 -0.00021 1.64256 Z6 2.07264 0.00000 0.00000 -0.00057 -0.00053 2.07211 X7 -1.78623 -0.00002 0.00000 -0.00009 -0.00009 -1.78633 Y7 -0.19168 0.00000 0.00000 0.00057 0.00057 -0.19111 Z7 2.07264 0.00000 0.00000 -0.00057 -0.00053 2.07211 X8 -1.30324 -0.00003 0.00000 -0.00042 -0.00042 -1.30366 Y8 1.78765 0.00003 0.00000 -0.00022 -0.00022 1.78743 Z8 -2.34639 -0.00001 0.00000 0.00035 0.00038 -2.34601 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001051 0.001800 YES RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-1.565614D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 07 18:15:50 2019.