Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8072. 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-2019 ****************************************** %chk=H:\Chemistry Year 2\Comp Labs\Inorganic Comp Labs\2nd year lab\NH3BH3_Frequ ency.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. -0.93712 H 1.16433 0.12179 -1.24166 H -0.47669 -1.06923 -1.24166 N 0. 0. 0.73146 H 0.55883 -0.76907 1.09679 H 0.38661 0.8685 1.09679 H -0.68764 0.94744 -1.24166 H -0.94545 -0.09943 1.09679 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 1.164328 0.121791 -1.241657 3 1 0 -0.476690 -1.069233 -1.241657 4 7 0 0.000000 0.000000 0.731455 5 1 0 0.558832 -0.769065 1.096794 6 1 0 0.386614 0.868495 1.096794 7 1 0 -0.687638 0.947442 -1.241657 8 1 0 -0.945446 -0.099430 1.096794 --------------------------------------------------------------------- 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 2.294268 2.294268 0.000000 5 H 2.245118 2.574607 2.575026 1.018443 0.000000 6 H 2.245118 2.575026 3.157283 1.018443 1.646591 7 H 1.209643 2.027678 2.027678 2.294267 3.157283 8 H 2.245118 3.157283 2.574607 1.018443 1.646591 6 7 8 6 H 0.000000 7 H 2.574607 0.000000 8 H 1.646591 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 -0.121791 1.164328 -1.241657 3 1 0 1.069233 -0.476690 -1.241657 4 7 0 0.000000 0.000000 0.731455 5 1 0 0.769065 0.558832 1.096794 6 1 0 -0.868495 0.386614 1.096794 7 1 0 -0.947442 -0.687638 -1.241657 8 1 0 0.099430 -0.945446 1.096794 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976043 17.4942158 17.4942158 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 40.4356902728 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) = -83.2246889293 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 1.51D-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 6.60D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.03D-08 2.28D-05. 9 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 5.90D-12 6.26D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.85D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-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 6.476089 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 0.417398 -0.020048 -0.020048 -0.027544 0.003397 -0.001438 8 H -0.017515 0.003397 -0.001438 0.338528 -0.021356 -0.021356 7 8 1 B 0.417398 -0.017515 2 H -0.020048 0.003397 3 H -0.020048 -0.001438 4 N -0.027544 0.338528 5 H 0.003397 -0.021356 6 H -0.001438 -0.021356 7 H 0.766612 -0.001433 8 H -0.001433 0.418922 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 -0.116897 8 H 0.302251 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 -0.235305 8 H 0.180651 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.178178 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= -0.4911 YYY= -1.5131 ZZZ= 18.3851 XYY= 0.4911 XXY= 1.5131 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= -0.2432 YYYX= 0.0000 YYYZ= -0.7456 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4266 XXZZ= -23.5218 YYZZ= -23.5218 XXYZ= 0.7456 YYXZ= 0.2432 ZZXY= 0.0000 N-N= 4.043569027277D+01 E-N=-2.729595623910D+02 KE= 8.236793877218D+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 --- -19.3099 -0.0315 -0.0057 0.0256 9.2849 9.2934 Low frequencies --- 262.4242 631.2240 637.8386 Diagonal vibrational polarizability: 2.5462135 2.5462347 5.0441830 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 -- 262.4238 631.2240 637.8386 Red. masses -- 1.0078 5.0090 1.0452 Frc consts -- 0.0409 1.1759 0.2505 IR Inten -- 0.0000 14.1450 3.5605 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 -0.03 -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 0.21 -0.29 0.00 0.03 0.02 0.29 -0.11 -0.02 0.43 8 1 -0.45 -0.05 0.00 0.00 0.00 -0.36 -0.20 -0.05 -0.10 4 5 6 E E E Frequencies -- 637.8387 1068.6361 1068.6362 Red. masses -- 1.0452 1.3341 1.3341 Frc consts -- 0.2505 0.8977 0.8977 IR Inten -- 3.5609 40.4712 40.4713 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 -0.56 -0.15 0.00 0.28 3 1 0.02 -0.14 0.30 -0.07 -0.15 0.04 -0.04 0.01 -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 0.20 0.01 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 -0.14 0.15 0.03 -0.09 0.53 -0.10 0.10 0.35 8 1 0.06 -0.17 -0.58 0.05 0.07 0.40 0.12 -0.02 -0.20 7 8 9 A E E Frequencies -- 1195.8378 1203.4301 1203.4302 Red. masses -- 1.1449 1.0609 1.0609 Frc consts -- 0.9646 0.9052 0.9052 IR Inten -- 109.1791 3.4844 3.4844 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 0.36 -0.08 -0.25 0.65 0.13 0.13 3 1 0.16 -0.07 0.55 0.31 0.68 0.01 -0.11 0.08 -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 -0.14 -0.10 0.55 -0.33 0.26 0.24 0.32 -0.56 0.15 8 1 0.00 0.00 -0.02 -0.01 0.00 0.02 -0.01 0.00 -0.01 10 11 12 A E E Frequencies -- 1328.3550 1676.0203 1676.0204 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2258 1.7470 1.7470 IR Inten -- 113.6455 27.5681 27.5679 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 -0.37 -0.20 6 1 -0.19 0.09 -0.53 0.05 -0.23 0.28 -0.33 -0.65 -0.07 7 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 8 1 0.02 -0.21 -0.53 -0.71 -0.11 -0.07 -0.21 0.12 0.28 13 14 15 A E E Frequencies -- 2472.7248 2533.0083 2533.0089 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6810 4.2250 4.2250 IR Inten -- 67.0962 231.1395 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 0.07 -0.62 0.17 0.04 -0.47 0.13 3 1 0.51 -0.23 -0.15 -0.09 0.05 0.03 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 0.00 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 -0.45 -0.33 -0.15 -0.59 -0.42 -0.20 0.23 0.19 0.08 8 1 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 16 17 18 A E E Frequencies -- 3464.4258 3581.5425 3581.5426 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 -0.46 0.22 0.19 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 -0.06 0.55 -0.18 0.07 -0.72 0.27 0.04 -0.23 0.09 ------------------- - 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 0.38462 0.92308 Y 0.00000 0.92308 -0.38462 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: 377.57 908.19 917.71 917.71 1537.53 (Kelvin) 1537.53 1720.54 1731.47 1731.47 1911.20 2411.42 2411.42 3557.69 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 0.127445D-21 -21.894676 -50.414355 Total V=0 0.215739D+11 10.333928 23.794748 Vib (Bot) 0.971100D-32 -32.012736 -73.712049 Vib (Bot) 1 0.739260D+00 -0.131203 -0.302106 Vib (V=0) 0.164387D+01 0.215868 0.497054 Vib (V=0) 1 0.139247D+01 0.143786 0.331080 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 -0.000000001 0.000208354 2 1 0.000041379 0.000005525 -0.000014923 3 1 -0.000015904 -0.000038603 -0.000014926 4 7 0.000000002 0.000000001 -0.000157796 5 1 0.000008407 -0.000014225 -0.000001924 6 1 0.000008112 0.000014391 -0.000001927 7 1 -0.000025482 0.000033081 -0.000014928 8 1 -0.000016517 -0.000000168 -0.000001931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208354 RMS 0.000055916 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= 57.21 degrees. ClnCor: largest displacement from symmetrization is 1.87D-07 for atom 8. 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 2.20026 0.00004 0.00000 0.00002 0.00002 2.20028 Y2 0.23015 0.00001 0.00000 0.00048 0.00048 0.23063 Z2 -2.34639 -0.00001 0.00000 0.00035 0.00038 -2.34601 X3 -0.90081 -0.00002 0.00000 0.00040 0.00040 -0.90041 Y3 -2.02056 -0.00004 0.00000 -0.00026 -0.00026 -2.02082 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 1.05604 0.00001 0.00000 -0.00045 -0.00045 1.05559 Y5 -1.45332 -0.00001 0.00000 -0.00037 -0.00037 -1.45369 Z5 2.07264 0.00000 0.00000 -0.00057 -0.00053 2.07211 X6 0.73059 0.00001 0.00000 0.00054 0.00054 0.73114 Y6 1.64122 0.00001 0.00000 -0.00021 -0.00021 1.64101 Z6 2.07264 0.00000 0.00000 -0.00057 -0.00053 2.07211 X7 -1.29945 -0.00003 0.00000 -0.00042 -0.00042 -1.29987 Y7 1.79041 0.00003 0.00000 -0.00022 -0.00022 1.79019 Z7 -2.34639 -0.00001 0.00000 0.00035 0.00038 -2.34601 X8 -1.78663 -0.00002 0.00000 -0.00009 -0.00009 -1.78673 Y8 -0.18790 0.00000 0.00000 0.00057 0.00057 -0.18732 Z8 2.07264 0.00000 0.00000 -0.00057 -0.00053 2.07211 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=-1.565485D-07 Optimization completed. -- Stationary point found. 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BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 18:49:26 2019.