Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 908. 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 05-Mar-2015 ****************************************** %chk=H:\Inorganic Computational\mwt_nh3bh3_fluorine_freq_631G_dp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 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=2,6=9,38=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 fluorine MWT Freq B3LYP/6-31G (dp) ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.2552 -0.7862 0.8232 H -1.9865 0.4491 0. H -1.2552 -0.7861 -0.8233 H 0.226 1.2959 -1.0271 H 0.226 1.2959 1.0271 N -1.1922 -0.1884 0. B 0.2821 0.6518 0. F 1.22 -0.3788 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 -1.255200 -0.786200 0.823200 2 1 0 -1.986500 0.449100 0.000000 3 1 0 -1.255200 -0.786100 -0.823300 4 1 0 0.226000 1.295900 -1.027100 5 1 0 0.226000 1.295900 1.027100 6 7 0 -1.192200 -0.188400 0.000000 7 5 0 0.282100 0.651800 0.000000 8 9 0 1.220000 -0.378800 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.654818 0.000000 3 H 1.646500 1.654794 0.000000 4 H 3.154791 2.582085 2.563242 0.000000 5 H 2.563332 2.582085 3.154783 2.054200 0.000000 6 N 1.019310 1.018488 1.019332 2.295511 2.295511 7 B 2.260264 2.277638 2.260237 1.213650 1.213650 8 F 2.640123 3.311655 2.640138 2.201724 2.201724 6 7 8 6 N 0.000000 7 B 1.696908 0.000000 8 F 2.419703 1.393482 0.000000 Stoichiometry BFH5N Framework group C1[X(BFH5N)] 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 1.255193 -0.786208 -0.823204 2 1 0 1.986516 0.449078 -0.000004 3 1 0 1.255193 -0.786108 0.823296 4 1 0 -0.225968 1.295920 1.027096 5 1 0 -0.225968 1.295920 -1.027104 6 7 0 1.192204 -0.188407 -0.000004 7 5 0 -0.282080 0.651821 -0.000004 8 9 0 -1.219999 -0.378761 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 31.3443894 8.5281445 7.3887298 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 119 primitive gaussians, 70 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 75.5258889506 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 70 RedAO= T EigKep= 4.97D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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. Keep R1 ints in memory in canonical form, NReq=4015422. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -182.521138488 A.U. after 13 cycles NFock= 13 Conv=0.69D-09 -V/T= 2.0081 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 70 NOA= 13 NOB= 13 NVA= 57 NVB= 57 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=3981163. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.74D-15 3.70D-09 XBig12= 1.24D+01 1.82D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.74D-15 3.70D-09 XBig12= 5.89D-01 1.80D-01. 24 vectors produced by pass 2 Test12= 2.74D-15 3.70D-09 XBig12= 2.73D-03 1.14D-02. 24 vectors produced by pass 3 Test12= 2.74D-15 3.70D-09 XBig12= 5.98D-06 5.77D-04. 24 vectors produced by pass 4 Test12= 2.74D-15 3.70D-09 XBig12= 7.33D-09 2.15D-05. 7 vectors produced by pass 5 Test12= 2.74D-15 3.70D-09 XBig12= 3.69D-12 4.21D-07. 2 vectors produced by pass 6 Test12= 2.74D-15 3.70D-09 XBig12= 2.13D-15 9.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 129 with 27 vectors. Isotropic polarizability for W= 0.000000 22.97 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) (A) (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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.61342 -14.41283 -6.73565 -1.10975 -0.94881 Alpha occ. eigenvalues -- -0.55308 -0.55095 -0.51422 -0.41644 -0.37626 Alpha occ. eigenvalues -- -0.37219 -0.30299 -0.25184 Alpha virt. eigenvalues -- 0.03023 0.10284 0.10497 0.16511 0.20325 Alpha virt. eigenvalues -- 0.25424 0.26056 0.44649 0.44865 0.57244 Alpha virt. eigenvalues -- 0.61578 0.65315 0.65865 0.75093 0.79872 Alpha virt. eigenvalues -- 0.79993 0.85714 0.92477 0.95547 1.16168 Alpha virt. eigenvalues -- 1.16675 1.17636 1.36967 1.42352 1.42611 Alpha virt. eigenvalues -- 1.53760 1.55030 1.60275 1.66876 1.75645 Alpha virt. eigenvalues -- 1.84463 1.93008 1.95649 1.99862 2.03626 Alpha virt. eigenvalues -- 2.18165 2.18235 2.21809 2.27546 2.30677 Alpha virt. eigenvalues -- 2.39470 2.44366 2.44371 2.69424 2.71990 Alpha virt. eigenvalues -- 2.72128 2.90574 2.92105 3.04915 3.12379 Alpha virt. eigenvalues -- 3.16444 3.21902 3.38181 3.39813 3.61323 Alpha virt. eigenvalues -- 4.10668 4.39476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.415730 -0.017719 -0.021869 0.004473 -0.003790 0.327253 2 H -0.017719 0.415406 -0.017721 0.001837 0.001836 0.319840 3 H -0.021869 -0.017721 0.415740 -0.003791 0.004473 0.327251 4 H 0.004473 0.001837 -0.003791 0.933081 -0.060323 -0.034392 5 H -0.003790 0.001836 0.004473 -0.060323 0.933077 -0.034393 6 N 0.327253 0.319840 0.327251 -0.034392 -0.034393 6.618581 7 B -0.008812 -0.002560 -0.008814 0.362583 0.362586 0.128253 8 F 0.002506 0.001430 0.002505 -0.030866 -0.030866 -0.036280 7 8 1 H -0.008812 0.002506 2 H -0.002560 0.001430 3 H -0.008814 0.002505 4 H 0.362583 -0.030866 5 H 0.362586 -0.030866 6 N 0.128253 -0.036280 7 B 3.374427 0.398111 8 F 0.398111 9.028475 Mulliken charges: 1 1 H 0.302228 2 H 0.297651 3 H 0.302226 4 H -0.172602 5 H -0.172600 6 N -0.616112 7 B 0.394226 8 F -0.335016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 6 N 0.285992 7 B 0.049024 8 F -0.335016 APT charges: 1 1 H 0.183378 2 H 0.192959 3 H 0.183371 4 H -0.288827 5 H -0.288827 6 N -0.408517 7 B 1.041259 8 F -0.614796 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 6 N 0.151190 7 B 0.463605 8 F -0.614796 Electronic spatial extent (au): = 193.6177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2443 Y= -2.0245 Z= 0.0001 Tot= 5.6215 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2214 YY= -20.2338 ZZ= -19.0626 XY= -1.1750 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9512 YY= -2.0612 ZZ= -0.8900 XY= -1.1750 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.0810 YYY= -13.8832 ZZZ= 0.0003 XYY= 2.0712 XXY= -1.2639 XXZ= 0.0002 XZZ= 1.9191 YZZ= -6.9148 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.5402 YYYY= -68.1060 ZZZZ= -36.2302 XXXY= 6.1669 XXXZ= -0.0001 YYYX= 3.2846 YYYZ= 0.0003 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -28.8921 XXZZ= -25.2417 YYZZ= -17.9563 XXYZ= 0.0001 YYXZ= -0.0003 ZZXY= -0.3946 N-N= 7.552588895061D+01 E-N=-5.812513634018D+02 KE= 1.810467964471D+02 Exact polarizability: 22.522 -0.621 22.907 0.000 0.000 23.489 Approx polarizability: 27.533 1.323 29.068 0.000 0.000 29.869 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 --- -0.0018 -0.0017 -0.0016 3.7086 5.0371 7.1603 Low frequencies --- 175.8245 304.7295 544.1697 Diagonal vibrational polarizability: 12.3696566 5.3438149 3.9068225 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 -- 175.8245 304.7294 544.1697 Red. masses -- 1.0988 2.8344 3.5052 Frc consts -- 0.0200 0.1551 0.6116 IR Inten -- 0.4325 11.0043 35.6492 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 0.37 -0.25 0.55 0.07 -0.01 -0.01 0.15 -0.02 2 1 0.00 0.00 0.59 -0.11 0.42 0.00 -0.54 0.47 0.00 3 1 -0.33 -0.37 -0.25 0.55 0.07 0.01 -0.01 0.15 0.02 4 1 0.03 0.07 -0.11 0.10 -0.17 0.00 0.31 -0.12 -0.03 5 1 -0.03 -0.07 -0.11 0.10 -0.17 0.00 0.31 -0.12 0.03 6 7 0.00 0.00 -0.01 0.22 0.02 0.00 -0.26 0.11 0.00 7 5 0.00 0.00 -0.07 -0.01 -0.16 0.00 0.32 -0.22 0.00 8 9 0.00 0.00 0.05 -0.22 0.07 0.00 0.00 0.02 0.00 4 5 6 A A A Frequencies -- 617.2306 798.1767 1026.7140 Red. masses -- 1.0481 1.6930 1.1071 Frc consts -- 0.2353 0.6355 0.6876 IR Inten -- 1.7361 33.5494 3.2466 Atom AN X Y Z X Y Z X Y Z 1 1 -0.40 0.32 -0.21 -0.42 0.04 0.03 -0.10 0.07 -0.02 2 1 0.00 0.00 -0.16 0.57 -0.50 0.00 0.00 0.00 0.00 3 1 0.40 -0.32 -0.21 -0.42 0.04 -0.03 0.09 -0.07 -0.02 4 1 -0.29 0.28 -0.14 -0.01 -0.06 0.00 0.63 0.26 -0.13 5 1 0.29 -0.28 -0.14 -0.01 -0.06 0.00 -0.63 -0.26 -0.13 6 7 0.00 0.00 0.05 0.07 0.13 0.00 0.00 0.00 0.03 7 5 0.00 0.00 0.03 0.12 -0.06 0.00 0.00 0.00 0.07 8 9 0.00 0.00 -0.01 -0.10 -0.03 0.00 0.00 0.00 -0.05 7 8 9 A A A Frequencies -- 1053.2457 1065.6688 1207.3108 Red. masses -- 2.8114 1.4917 1.1351 Frc consts -- 1.8375 0.9981 0.9749 IR Inten -- 43.3175 70.7729 155.3109 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.01 -0.01 -0.31 0.23 -0.09 -0.05 0.02 0.00 2 1 -0.13 0.14 0.00 0.00 0.00 -0.12 0.03 -0.03 0.00 3 1 0.13 -0.01 0.01 0.31 -0.23 -0.09 -0.05 0.02 0.00 4 1 0.42 0.44 -0.14 0.24 -0.49 0.12 0.50 -0.42 0.25 5 1 0.42 0.44 0.14 -0.24 0.49 0.12 0.50 -0.42 -0.25 6 7 0.00 -0.04 0.00 0.00 0.00 0.10 -0.01 0.03 0.00 7 5 0.14 0.26 0.00 0.00 0.00 -0.18 -0.09 0.06 0.00 8 9 -0.13 -0.18 0.00 0.00 0.00 0.03 0.01 -0.01 0.00 10 11 12 A A A Frequencies -- 1306.9610 1316.5402 1657.2290 Red. masses -- 1.3426 1.2536 1.0560 Frc consts -- 1.3512 1.2802 1.7087 IR Inten -- 100.1911 214.9840 27.7272 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 0.12 -0.13 0.48 -0.14 0.13 -0.41 -0.21 0.08 2 1 -0.29 0.35 0.00 0.24 -0.34 0.00 0.00 0.00 0.75 3 1 -0.26 0.12 0.13 0.48 -0.14 -0.13 0.41 0.21 0.07 4 1 -0.34 -0.31 0.28 -0.24 -0.22 0.19 0.00 -0.01 0.00 5 1 -0.34 -0.31 -0.28 -0.24 -0.22 -0.19 0.00 0.01 0.00 6 7 0.06 -0.06 0.00 -0.09 0.03 0.00 0.00 0.00 -0.06 7 5 0.10 0.11 0.00 0.08 0.08 0.00 0.00 0.00 -0.01 8 9 -0.03 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1674.0162 2469.5999 2502.1092 Red. masses -- 1.0566 1.0476 1.1229 Frc consts -- 1.7445 3.7646 4.1418 IR Inten -- 25.3115 162.8271 306.6997 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.53 -0.39 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 0.16 -0.27 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 3 1 0.14 0.53 0.39 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.01 0.01 -0.01 0.03 0.37 0.60 0.02 0.38 0.59 5 1 0.01 0.01 0.01 0.03 0.37 -0.60 -0.02 -0.38 0.59 6 7 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 5 0.00 -0.01 0.00 -0.01 -0.06 0.00 0.00 0.00 -0.11 8 9 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 -- 3455.3976 3575.4764 3590.8819 Red. masses -- 1.0265 1.0923 1.0923 Frc consts -- 7.2208 8.2271 8.2985 IR Inten -- 4.0476 27.3982 29.7708 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.34 0.49 -0.04 0.41 0.57 -0.03 0.21 0.32 2 1 -0.41 -0.36 0.00 0.00 0.00 -0.01 0.65 0.53 0.00 3 1 -0.01 0.34 -0.49 0.04 -0.42 0.57 -0.03 0.21 -0.31 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 7 0.03 -0.02 0.00 0.00 0.00 -0.08 -0.04 -0.07 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7 and mass 14.00307 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 9 and mass 18.99840 Molecular mass: 49.04991 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 57.57781 211.62179 244.25595 X 0.99913 -0.04169 0.00000 Y 0.04169 0.99913 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.50429 0.40929 0.35460 Rotational constants (GHZ): 31.34439 8.52814 7.38873 Zero-point vibrational energy 169518.5 (Joules/Mol) 40.51590 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 252.97 438.44 782.94 888.06 1148.40 (Kelvin) 1477.21 1515.38 1533.26 1737.05 1880.42 1894.21 2384.38 2408.53 3553.20 3599.97 4971.54 5144.31 5166.47 Zero-point correction= 0.064566 (Hartree/Particle) Thermal correction to Energy= 0.068970 Thermal correction to Enthalpy= 0.069914 Thermal correction to Gibbs Free Energy= 0.038797 Sum of electronic and zero-point Energies= -182.456572 Sum of electronic and thermal Energies= -182.452168 Sum of electronic and thermal Enthalpies= -182.451224 Sum of electronic and thermal Free Energies= -182.482342 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 43.279 13.854 65.493 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.595 Rotational 0.889 2.981 22.614 Vibrational 41.502 7.892 5.284 Vibration 1 0.628 1.872 2.372 Vibration 2 0.696 1.665 1.391 Vibration 3 0.899 1.152 0.556 Vibration 4 0.977 0.995 0.421 Q Log10(Q) Ln(Q) Total Bot 0.142851D-17 -17.845117 -41.089900 Total V=0 0.713191D+12 11.853206 27.293015 Vib (Bot) 0.541744D-29 -29.266206 -67.387930 Vib (Bot) 1 0.114396D+01 0.058413 0.134500 Vib (Bot) 2 0.622413D+00 -0.205921 -0.474152 Vib (Bot) 3 0.290000D+00 -0.537601 -1.237873 Vib (Bot) 4 0.237623D+00 -0.624112 -1.437072 Vib (V=0) 0.270468D+01 0.432116 0.994985 Vib (V=0) 1 0.174846D+01 0.242656 0.558736 Vib (V=0) 2 0.129837D+01 0.113399 0.261111 Vib (V=0) 3 0.107801D+01 0.032624 0.075121 Vib (V=0) 4 0.105359D+01 0.022673 0.052206 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.135024D+08 7.130413 16.418382 Rotational 0.195289D+05 4.290677 9.879648 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003404 0.000001205 0.000000676 2 1 -0.000018643 0.000018194 0.000004162 3 1 -0.000000362 0.000007936 0.000015830 4 1 -0.000002801 -0.000011807 0.000011119 5 1 -0.000002002 -0.000011593 -0.000011236 6 7 0.000032838 -0.000028818 -0.000022653 7 5 0.000014299 0.000013206 0.000002392 8 9 -0.000019924 0.000011677 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032838 RMS 0.000014287 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 --- 0.00156 0.01211 0.01632 0.03476 0.05640 Eigenvalues --- 0.05657 0.09996 0.10591 0.13769 0.14124 Eigenvalues --- 0.15390 0.20088 0.30603 0.54451 0.59824 Eigenvalues --- 0.68714 0.94362 0.98460 Angle between quadratic step and forces= 62.07 degrees. Linear search not attempted -- first point. TrRot= 0.000010 0.000011 -0.000011 0.000003 0.000001 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.37198 0.00000 0.00000 -0.00005 -0.00003 -2.37201 Y1 -1.48570 0.00000 0.00000 0.00007 0.00006 -1.48564 Z1 1.55562 0.00000 0.00000 0.00003 0.00002 1.55564 X2 -3.75394 -0.00002 0.00000 0.00009 0.00009 -3.75385 Y2 0.84868 0.00002 0.00000 0.00010 0.00009 0.84877 Z2 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 X3 -2.37198 0.00000 0.00000 -0.00003 -0.00002 -2.37200 Y3 -1.48551 0.00001 0.00000 -0.00007 -0.00007 -1.48559 Z3 -1.55581 0.00002 0.00000 0.00006 0.00005 -1.55576 X4 0.42708 0.00000 0.00000 -0.00006 -0.00006 0.42702 Y4 2.44890 -0.00001 0.00000 -0.00005 -0.00004 2.44886 Z4 -1.94094 0.00001 0.00000 0.00005 0.00004 -1.94090 X5 0.42708 0.00000 0.00000 -0.00007 -0.00007 0.42700 Y5 2.44890 -0.00001 0.00000 -0.00012 -0.00011 2.44879 Z5 1.94094 -0.00001 0.00000 0.00001 0.00000 1.94093 X6 -2.25293 0.00003 0.00000 0.00006 0.00008 -2.25285 Y6 -0.35602 -0.00003 0.00000 -0.00002 -0.00003 -0.35605 Z6 0.00000 -0.00002 0.00000 -0.00003 -0.00004 -0.00004 X7 0.53309 0.00001 0.00000 0.00003 0.00003 0.53312 Y7 1.23172 0.00001 0.00000 0.00002 0.00003 1.23175 Z7 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 X8 2.30547 -0.00002 0.00000 -0.00004 -0.00002 2.30544 Y8 -0.71583 0.00001 0.00000 0.00003 0.00006 -0.71577 Z8 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00003 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000105 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-4.380797D-09 Optimization completed. -- Stationary point found. 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IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 05 15:12:44 2015.