Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3668. 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 16-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\pm3412\Desktop\NH3BH3 freq 2.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 freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.17072 -1.24147 H -1.01387 -0.58536 -1.24147 H 1.01387 -0.58536 -1.24147 H 0. -0.95068 1.09647 H -0.82331 0.47534 1.09647 H 0.82331 0.47534 1.09647 B 0. 0. -0.93656 N 0. 0. 0.73112 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 0.000000 1.170717 -1.241466 2 1 0 -1.013871 -0.585358 -1.241466 3 1 0 1.013871 -0.585358 -1.241466 4 1 0 0.000000 -0.950682 1.096466 5 1 0 -0.823315 0.475341 1.096466 6 1 0 0.823315 0.475341 1.096466 7 5 0 0.000000 0.000000 -0.936564 8 7 0 0.000000 0.000000 0.731117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027741 0.000000 3 H 2.027741 2.027741 0.000000 4 H 3.156938 2.574359 2.574359 0.000000 5 H 2.574359 2.574359 3.156938 1.646629 0.000000 6 H 2.574359 3.156938 2.574359 1.646629 1.646629 7 B 1.209770 1.209770 1.209770 2.244328 2.244328 8 N 2.293831 2.293831 2.293831 1.018468 1.018468 6 7 8 6 H 0.000000 7 B 2.244328 0.000000 8 N 1.018468 1.667681 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 1 0 0.000000 -1.170717 -1.241466 2 1 0 1.013871 0.585358 -1.241466 3 1 0 -1.013871 0.585358 -1.241466 4 1 0 0.000000 0.950682 1.096466 5 1 0 0.823315 -0.475341 1.096466 6 1 0 -0.823315 -0.475341 1.096466 7 5 0 0.000000 0.000000 -0.936564 8 7 0 0.000000 0.000000 0.731117 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4934955 17.5073998 17.5073998 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 40.4430801303 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-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) = -83.2246890875 A.U. after 12 cycles NFock= 12 Conv=0.34D-09 -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= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.99D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.39D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.40D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 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 (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 -- -0.50383 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18578 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88744 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44166 1.54918 1.54918 Alpha virt. eigenvalues -- 1.66105 1.76104 1.76104 2.00518 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27051 2.27051 2.29458 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44822 2.69204 2.69204 Alpha virt. eigenvalues -- 2.72448 2.90680 2.90680 3.04080 3.16380 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63700 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766689 -0.020034 -0.020034 0.003406 -0.001442 -0.001442 2 H -0.020034 0.766689 -0.020034 -0.001442 -0.001442 0.003406 3 H -0.020034 -0.020034 0.766689 -0.001442 0.003406 -0.001442 4 H 0.003406 -0.001442 -0.001442 0.418936 -0.021356 -0.021356 5 H -0.001442 -0.001442 0.003406 -0.021356 0.418936 -0.021356 6 H -0.001442 0.003406 -0.001442 -0.021356 -0.021356 0.418936 7 B 0.417381 0.417381 0.417381 -0.017555 -0.017555 -0.017555 8 N -0.027572 -0.027572 -0.027572 0.338534 0.338534 0.338534 7 8 1 H 0.417381 -0.027572 2 H 0.417381 -0.027572 3 H 0.417381 -0.027572 4 H -0.017555 0.338534 5 H -0.017555 0.338534 6 H -0.017555 0.338534 7 B 3.582094 0.182985 8 N 0.182985 6.475547 Mulliken charges: 1 1 H -0.116952 2 H -0.116952 3 H -0.116952 4 H 0.302276 5 H 0.302276 6 H 0.302276 7 B 0.035445 8 N -0.591418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315410 8 N 0.315410 APT charges: 1 1 H -0.235328 2 H -0.235330 3 H -0.235330 4 H 0.180661 5 H 0.180661 6 H 0.180661 7 B 0.527359 8 N -0.363352 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178628 8 N 0.178631 Electronic spatial extent (au): = 117.9145 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= -16.1088 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3569 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5916 ZZZ= 18.3848 XYY= 0.0000 XXY= -1.5916 XXZ= 8.1062 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2846 YYYY= -34.2846 ZZZZ= -106.6740 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5136 YYZZ= -23.5136 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044308013029D+01 E-N=-2.729738987150D+02 KE= 8.236811833096D+01 Symmetry A' KE= 7.822528882341D+01 Symmetry A" KE= 4.142829507552D+00 Exact polarizability: 24.102 0.000 24.101 0.000 0.000 22.943 Approx polarizability: 31.233 0.000 31.233 0.000 0.000 26.331 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 --- -5.2939 -2.4930 -2.4798 -0.0008 0.0217 0.1745 Low frequencies --- 263.3094 633.0320 638.4679 Diagonal vibrational polarizability: 2.5455528 2.5455562 5.0235987 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 -- 263.3094 633.0320 638.4679 Red. masses -- 1.0078 5.0021 1.0452 Frc consts -- 0.0412 1.1810 0.2510 IR Inten -- 0.0000 14.0081 3.5465 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.00 0.00 0.00 0.03 0.29 -0.15 0.00 0.00 2 1 0.18 -0.32 0.00 -0.03 -0.02 0.29 -0.12 0.02 -0.40 3 1 0.18 0.32 0.00 0.03 -0.02 0.29 -0.12 -0.02 0.40 4 1 -0.45 0.00 0.00 0.00 0.00 -0.36 -0.21 0.00 0.00 5 1 0.22 0.39 0.00 0.00 0.00 -0.36 -0.18 -0.02 0.51 6 1 0.22 -0.39 0.00 0.00 0.00 -0.36 -0.18 0.02 -0.51 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.03 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.05 0.00 0.00 4 5 6 E E E Frequencies -- 638.4681 1069.1835 1069.1836 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5472 40.5064 40.5056 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.11 0.46 -0.17 0.00 0.00 0.00 -0.04 0.63 2 1 0.02 -0.14 -0.23 -0.07 0.06 -0.55 0.06 -0.14 -0.31 3 1 -0.02 -0.14 -0.23 -0.07 -0.06 0.55 -0.06 -0.14 -0.31 4 1 0.00 -0.17 0.59 0.13 0.00 0.00 0.00 0.07 -0.45 5 1 -0.02 -0.20 -0.29 0.08 0.03 -0.39 0.03 0.11 0.22 6 1 0.02 -0.20 -0.29 0.08 -0.03 0.39 -0.03 0.11 0.22 7 5 0.00 0.03 0.00 0.14 0.00 0.00 0.00 0.14 0.00 8 7 0.00 0.05 0.00 -0.11 0.00 0.00 0.00 -0.11 0.00 7 8 9 A1 E E Frequencies -- 1196.1954 1203.5397 1203.5398 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9549 3.4680 3.4683 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 2 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 3 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 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 -0.01 -0.02 -0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 7 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 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 A1 E E Frequencies -- 1328.7704 1676.0206 1676.0206 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6430 27.5663 27.5659 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 3 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 4 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 5 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 6 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 13 14 15 A1 E E Frequencies -- 2471.9513 2532.0551 2532.0555 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6788 4.2217 4.2217 IR Inten -- 67.2049 231.2503 231.2445 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.22 2 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 3 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 7 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 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 A1 E E Frequencies -- 3464.1298 3581.1853 3581.1853 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2612 8.2521 8.2521 IR Inten -- 2.5116 27.9608 27.9613 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 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.25 6 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 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 0.00 -0.08 0.00 -0.08 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 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 -- 24.55648 103.08448 103.08448 X 0.00000 -0.11252 0.99365 Y 0.00000 0.99365 0.11252 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52713 0.84022 0.84022 Rotational constants (GHZ): 73.49350 17.50740 17.50740 Zero-point vibrational energy 183975.4 (Joules/Mol) 43.97119 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.84 910.79 918.61 918.61 1538.31 (Kelvin) 1538.31 1721.06 1731.62 1731.62 1911.80 2411.42 2411.42 3556.58 3643.06 3643.06 4984.10 5152.52 5152.52 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= -83.154617 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 3.113 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.126324D-21 -21.898513 -50.423189 Total V=0 0.215057D+11 10.332553 23.791582 Vib (Bot) 0.963257D-32 -32.016258 -73.720158 Vib (Bot) 1 0.736449D+00 -0.132857 -0.305915 Vib (V=0) 0.163986D+01 0.214808 0.494614 Vib (V=0) 1 0.139014D+01 0.143060 0.329408 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192753D+04 3.285001 7.563995 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000790 -0.000000378 2 1 -0.000000685 -0.000000395 -0.000000378 3 1 0.000000685 -0.000000395 -0.000000378 4 1 0.000000000 -0.000000251 0.000002632 5 1 -0.000000217 0.000000125 0.000002632 6 1 0.000000217 0.000000125 0.000002632 7 5 0.000000000 0.000000000 -0.000004780 8 7 0.000000000 0.000000000 -0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004780 RMS 0.000001444 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 --- 0.00264 0.01755 0.01755 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12355 0.14021 Eigenvalues --- 0.14021 0.19817 0.30463 0.50868 0.50868 Eigenvalues --- 0.61218 0.94788 0.94788 Angle between quadratic step and forces= 37.79 degrees. ClnCor: largest displacement from symmetrization is 8.01D-11 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 2. TrRot= 0.000000 0.000000 -0.000004 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 2.21233 0.00000 0.00000 0.00001 0.00001 2.21234 Z1 -2.34603 0.00000 0.00000 -0.00002 -0.00003 -2.34606 X2 -1.91594 0.00000 0.00000 0.00000 0.00000 -1.91594 Y2 -1.10617 0.00000 0.00000 0.00000 0.00000 -1.10617 Z2 -2.34603 0.00000 0.00000 -0.00002 -0.00003 -2.34606 X3 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 Y3 -1.10617 0.00000 0.00000 0.00000 0.00000 -1.10617 Z3 -2.34603 0.00000 0.00000 -0.00002 -0.00003 -2.34606 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -1.79653 0.00000 0.00000 0.00001 0.00001 -1.79652 Z4 2.07202 0.00000 0.00000 0.00005 0.00004 2.07206 X5 -1.55584 0.00000 0.00000 0.00001 0.00001 -1.55583 Y5 0.89826 0.00000 0.00000 0.00000 0.00000 0.89826 Z5 2.07202 0.00000 0.00000 0.00005 0.00004 2.07206 X6 1.55584 0.00000 0.00000 -0.00001 -0.00001 1.55583 Y6 0.89826 0.00000 0.00000 0.00000 0.00000 0.89826 Z6 2.07202 0.00000 0.00000 0.00005 0.00004 2.07206 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 -1.76985 0.00000 0.00000 -0.00004 -0.00004 -1.76989 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 1.38161 0.00000 0.00000 0.00001 0.00001 1.38162 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-2.767485D-10 Optimization completed. -- Stationary point found. 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EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 16 16:56:33 2014.