Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 460. 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 06-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Day 4\acc_nh3bh3_FR EQ_1.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 Freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24158 1.16677 -0.09636 H -1.24158 -0.66676 -0.96232 H -1.24187 -0.49994 1.05857 B -0.93667 0. 0.00001 N 0.73107 -0.00003 0.00004 H 1.09709 0.54223 0.78067 H 1.09707 -0.94723 0.07904 H 1.09677 0.40516 -0.85993 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 -1.241580 1.166766 -0.096360 2 1 0 -1.241583 -0.666761 -0.962315 3 1 0 -1.241872 -0.499942 1.058572 4 5 0 -0.936671 -0.000003 0.000011 5 7 0 0.731067 -0.000031 0.000038 6 1 0 1.097091 0.542231 0.780665 7 1 0 1.097066 -0.947229 0.079040 8 1 0 1.096767 0.405164 -0.859928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027733 0.000000 3 H 2.027753 2.027761 0.000000 4 B 1.209796 1.209797 1.209809 0.000000 5 N 2.293915 2.293905 2.294100 1.667738 0.000000 6 H 2.574607 3.157378 2.575676 2.244911 1.018528 7 H 3.157373 2.575337 2.574914 2.244898 1.018519 8 H 2.575061 2.574371 3.157387 2.244666 1.018558 6 7 8 6 H 0.000000 7 H 1.646441 0.000000 8 H 1.646309 1.646398 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] 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 -1.241580 1.166841 -0.095444 2 1 0 -1.241583 -0.666005 -0.962838 3 1 0 -1.241872 -0.500772 1.058179 4 5 0 -0.936671 -0.000003 0.000011 5 7 0 0.731067 -0.000031 0.000038 6 1 0 1.097091 0.541618 0.781091 7 1 0 1.097066 -0.947291 0.078297 8 1 0 1.096767 0.405839 -0.859609 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5019036 17.5039900 17.5038685 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 40.4404921011 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= 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. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2246889774 A.U. after 11 cycles NFock= 11 Conv=0.39D-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=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.05D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.96D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.17D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 6.17D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.03D-07. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 125 with 27 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67455 -0.94747 -0.54786 -0.54782 Alpha occ. eigenvalues -- -0.50387 -0.34687 -0.26699 -0.26698 Alpha virt. eigenvalues -- 0.02813 0.10580 0.10581 0.18578 0.22069 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45497 0.45498 0.47860 Alpha virt. eigenvalues -- 0.65292 0.65296 0.66866 0.78893 0.80134 Alpha virt. eigenvalues -- 0.80136 0.88731 0.95663 0.95664 0.99965 Alpha virt. eigenvalues -- 1.18498 1.18502 1.44159 1.54895 1.54901 Alpha virt. eigenvalues -- 1.66090 1.76103 1.76106 2.00535 2.08661 Alpha virt. eigenvalues -- 2.18119 2.18123 2.27019 2.27021 2.29441 Alpha virt. eigenvalues -- 2.44315 2.44320 2.44829 2.69192 2.69193 Alpha virt. eigenvalues -- 2.72521 2.90646 2.90649 3.04072 3.16340 Alpha virt. eigenvalues -- 3.21915 3.21916 3.40203 3.40207 3.63692 Alpha virt. eigenvalues -- 4.11342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766691 -0.020041 -0.020036 0.417370 -0.027554 -0.001446 2 H -0.020041 0.766691 -0.020036 0.417370 -0.027555 0.003404 3 H -0.020036 -0.020036 0.766627 0.417383 -0.027541 -0.001437 4 B 0.417370 0.417370 0.417383 3.582012 0.182920 -0.017539 5 N -0.027554 -0.027555 -0.027541 0.182920 6.475681 0.338491 6 H -0.001446 0.003404 -0.001437 -0.017539 0.338491 0.419059 7 H 0.003404 -0.001438 -0.001445 -0.017539 0.338495 -0.021373 8 H -0.001438 -0.001447 0.003402 -0.017548 0.338497 -0.021381 7 8 1 H 0.003404 -0.001438 2 H -0.001438 -0.001447 3 H -0.001445 0.003402 4 B -0.017539 -0.017548 5 N 0.338495 0.338497 6 H -0.021373 -0.021381 7 H 0.419040 -0.021373 8 H -0.021373 0.419058 Mulliken charges: 1 1 H -0.116950 2 H -0.116949 3 H -0.116917 4 B 0.035572 5 N -0.591434 6 H 0.302220 7 H 0.302229 8 H 0.302229 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B -0.315244 5 N 0.315244 APT charges: 1 1 H -0.235328 2 H -0.235332 3 H -0.235304 4 B 0.527353 5 N -0.362875 6 H 0.180482 7 H 0.180500 8 H 0.180504 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 4 B -0.178611 5 N 0.178611 Electronic spatial extent (au): = 117.9298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5663 Y= 0.0001 Z= -0.0002 Tot= 5.5663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1041 YY= -15.5747 ZZ= -15.5753 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3528 YY= 0.1767 ZZ= 0.1761 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3960 YYY= -1.5423 ZZZ= -0.3887 XYY= 8.1067 XXY= 0.0000 XXZ= 0.0005 XZZ= 8.1058 YZZ= 1.5424 YYZ= 0.3885 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6862 YYYY= -34.2868 ZZZZ= -34.2869 XXXY= -0.0007 XXXZ= 0.0022 YYYX= -0.7592 YYYZ= 0.0002 ZZZX= -0.1935 ZZZY= -0.0004 XXYY= -23.5159 XXZZ= -23.5172 YYZZ= -11.4288 XXYZ= 0.0005 YYXZ= 0.1933 ZZXY= 0.7594 N-N= 4.044049210115D+01 E-N=-2.729684224853D+02 KE= 8.236768914246D+01 Exact polarizability: 22.952 0.000 24.103 0.000 0.000 24.103 Approx polarizability: 26.342 0.001 31.235 -0.001 0.000 31.234 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 --- -0.0013 -0.0011 -0.0007 8.3603 10.2663 12.3565 Low frequencies --- 263.5970 632.7762 638.6464 Diagonal vibrational polarizability: 5.0148339 2.5468049 2.5475213 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 -- 263.5970 632.7762 638.6464 Red. masses -- 1.0078 4.9957 1.0452 Frc consts -- 0.0413 1.1785 0.2512 IR Inten -- 0.0000 13.9855 3.5673 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.03 -0.36 0.28 -0.03 0.01 0.36 0.09 0.09 2 1 0.00 -0.30 0.21 0.28 0.02 0.03 -0.42 0.11 0.05 3 1 0.00 0.33 0.16 0.30 0.01 -0.03 0.06 0.13 0.08 4 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.02 -0.02 5 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.04 -0.03 6 1 0.00 -0.37 0.26 -0.37 0.00 0.01 -0.54 0.16 0.09 7 1 0.00 -0.04 -0.45 -0.37 0.00 0.01 0.47 0.15 0.12 8 1 0.00 0.41 0.19 -0.34 0.00 0.00 0.08 0.18 0.11 4 5 6 A A A Frequencies -- 638.7311 1069.1099 1069.1410 Red. masses -- 1.0454 1.3348 1.3348 Frc consts -- 0.2513 0.8989 0.8990 IR Inten -- 3.5710 40.5463 40.5323 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 -0.06 0.13 0.12 -0.01 -0.17 -0.62 -0.04 -0.03 2 1 -0.18 -0.09 0.11 0.48 0.07 -0.09 0.41 -0.12 0.05 3 1 0.45 -0.06 0.09 -0.59 -0.04 -0.06 0.21 -0.15 -0.06 4 5 0.00 0.02 -0.02 0.00 -0.01 0.13 0.00 0.13 0.01 5 7 0.00 0.03 -0.04 0.00 0.01 -0.10 0.00 -0.10 -0.01 6 1 -0.22 -0.12 0.17 -0.34 -0.04 0.09 -0.29 0.11 -0.02 7 1 -0.35 -0.09 0.18 -0.08 0.00 0.13 0.44 0.07 0.02 8 1 0.58 -0.10 0.14 0.42 0.01 0.08 -0.15 0.12 0.03 7 8 9 A A A Frequencies -- 1196.1886 1203.5368 1203.6054 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9054 IR Inten -- 108.9497 3.4736 3.4634 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.17 -0.01 0.18 0.13 0.57 -0.22 -0.06 0.49 2 1 0.55 -0.10 -0.14 0.09 -0.61 0.37 0.27 0.14 -0.25 3 1 0.55 -0.07 0.16 -0.28 -0.06 -0.18 -0.05 0.68 0.30 4 5 -0.11 0.00 0.00 0.00 0.04 -0.06 0.00 -0.06 -0.04 5 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 6 1 -0.02 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.00 7 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 8 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 10 11 12 A A A Frequencies -- 1329.9426 1676.1566 1676.3156 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2289 1.7472 1.7476 IR Inten -- 113.3105 27.5423 27.5376 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 2 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.01 3 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 4 5 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 5 7 0.11 0.00 0.00 0.00 -0.01 0.06 0.00 0.06 0.01 6 1 -0.53 0.12 0.17 -0.19 0.51 -0.23 -0.21 -0.36 0.38 7 1 -0.53 -0.21 0.02 -0.08 -0.10 -0.71 0.27 0.12 -0.23 8 1 -0.53 0.09 -0.19 0.28 -0.21 0.06 -0.06 -0.65 -0.34 13 14 15 A A A Frequencies -- 2471.8149 2531.8604 2531.8905 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6784 4.2211 4.2212 IR Inten -- 67.2200 231.2071 231.2271 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.56 -0.05 0.13 -0.47 0.03 -0.17 0.62 -0.06 2 1 -0.15 -0.32 -0.46 0.08 0.19 0.25 0.20 0.40 0.59 3 1 -0.15 -0.24 0.50 -0.21 -0.33 0.70 -0.03 -0.05 0.08 4 5 0.04 0.00 0.00 0.00 0.06 -0.09 0.00 -0.09 -0.06 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 7 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3463.5579 3580.1117 3580.4400 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2592 8.2469 8.2485 IR Inten -- 2.4930 27.8320 27.8446 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.04 0.00 0.00 0.00 -0.02 0.08 0.00 0.08 0.02 6 1 -0.18 -0.31 -0.45 -0.19 -0.29 -0.40 -0.22 -0.32 -0.48 7 1 -0.18 0.55 -0.05 -0.09 0.25 -0.01 0.27 -0.72 0.06 8 1 -0.18 -0.23 0.50 0.28 0.32 -0.68 -0.05 -0.05 0.13 ------------------- - 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 5 and mass 11.00931 Atom 5 has atomic number 7 and mass 14.00307 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 -- 24.55367 103.10456 103.10528 X 1.00000 0.00001 -0.00001 Y -0.00001 1.00000 0.00003 Z 0.00001 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52753 0.84006 0.84005 Rotational constants (GHZ): 73.50190 17.50399 17.50387 Zero-point vibrational energy 183970.2 (Joules/Mol) 43.96994 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.26 910.42 918.87 918.99 1538.21 (Kelvin) 1538.25 1721.05 1731.62 1731.72 1913.49 2411.61 2411.84 3556.39 3642.78 3642.82 4983.28 5150.98 5151.45 Zero-point correction= 0.070071 (Hartree/Particle) Thermal correction to Energy= 0.073914 Thermal correction to Enthalpy= 0.074859 Thermal correction to Gibbs Free Energy= 0.046570 Sum of electronic and zero-point Energies= -83.154618 Sum of electronic and thermal Energies= -83.150774 Sum of electronic and thermal Enthalpies= -83.149830 Sum of electronic and thermal Free Energies= -83.178119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.382 12.012 59.539 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.605 6.051 3.110 Vibration 1 0.670 1.740 1.638 Q Log10(Q) Ln(Q) Total Bot 0.379599D-21 -21.420674 -49.322926 Total V=0 0.644880D+11 10.809479 24.889745 Vib (Bot) 0.964713D-32 -32.015602 -73.718647 Vib (Bot) 1 0.735540D+00 -0.133394 -0.307150 Vib (V=0) 0.163890D+01 0.214552 0.494024 Vib (V=0) 1 0.138939D+01 0.142825 0.328867 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578341D+04 3.762184 8.662749 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000014259 -0.000008745 -0.000001045 2 1 0.000013325 0.000002749 0.000009556 3 1 0.000023817 0.000008252 -0.000013469 4 5 -0.000010988 -0.000002925 0.000006226 5 7 0.000161622 0.000037372 -0.000037774 6 1 -0.000069558 -0.000016885 0.000011829 7 1 -0.000061736 -0.000001589 0.000004450 8 1 -0.000070740 -0.000018230 0.000020228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161622 RMS 0.000043460 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 --- 0.00265 0.01756 0.01757 0.04251 0.05834 Eigenvalues --- 0.05834 0.08908 0.08908 0.12355 0.14022 Eigenvalues --- 0.14025 0.19823 0.30460 0.50860 0.50861 Eigenvalues --- 0.61244 0.94716 0.94740 Angle between quadratic step and forces= 67.63 degrees. Linear search not attempted -- first point. TrRot= 0.000079 0.000022 -0.000032 0.000002 0.000004 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34625 0.00001 0.00000 0.00028 0.00035 -2.34590 Y1 2.20487 -0.00001 0.00000 -0.00008 -0.00006 2.20480 Z1 -0.18209 0.00000 0.00000 -0.00080 -0.00082 -0.18292 X2 -2.34625 0.00001 0.00000 0.00028 0.00035 -2.34590 Y2 -1.26000 0.00000 0.00000 -0.00073 -0.00072 -1.26072 Z2 -1.81851 0.00001 0.00000 0.00053 0.00051 -1.81800 X3 -2.34680 0.00002 0.00000 0.00084 0.00093 -2.34586 Y3 -0.94475 0.00001 0.00000 0.00076 0.00077 -0.94398 Z3 2.00041 -0.00001 0.00000 0.00038 0.00036 2.00077 X4 -1.77005 -0.00001 0.00000 0.00025 0.00033 -1.76972 Y4 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00004 Z4 0.00002 0.00001 0.00000 -0.00005 -0.00008 -0.00005 X5 1.38152 0.00016 0.00000 0.00019 0.00027 1.38179 Y5 -0.00006 0.00004 0.00000 0.00009 0.00011 0.00005 Z5 0.00007 -0.00004 0.00000 -0.00011 -0.00015 -0.00008 X6 2.07320 -0.00007 0.00000 -0.00105 -0.00096 2.07224 Y6 1.02467 -0.00002 0.00000 -0.00085 -0.00082 1.02385 Z6 1.47524 0.00001 0.00000 0.00097 0.00093 1.47618 X7 2.07315 -0.00006 0.00000 -0.00100 -0.00091 2.07224 Y7 -1.79000 0.00000 0.00000 -0.00034 -0.00031 -1.79031 Z7 0.14936 0.00000 0.00000 -0.00091 -0.00095 0.14842 X8 2.07259 -0.00007 0.00000 -0.00043 -0.00036 2.07223 Y8 0.76565 -0.00002 0.00000 0.00096 0.00099 0.76664 Z8 -1.62503 0.00002 0.00000 0.00023 0.00019 -1.62484 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000989 0.001800 YES RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-1.217732D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RB3LYP|6-31G(d,p)|B1H6N1|ACC212|06 -Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine||nh3bh3 Freq||0,1|H,-1.24158,1.166766,-0.09636|H,-1.241583,-0 .666761,-0.962315|H,-1.241872,-0.499942,1.058572|B,-0.936671,-0.000003 ,0.000011|N,0.731067,-0.000031,0.000038|H,1.097091,0.542231,0.780665|H ,1.097066,-0.947229,0.07904|H,1.096767,0.405164,-0.859928||Version=EM6 4W-G09RevD.01|State=1-A|HF=-83.224689|RMSD=3.904e-009|RMSF=4.346e-005| ZeroPoint=0.0700706|Thermal=0.0739145|Dipole=2.1899456,0.0000567,-0.00 00697|DipoleDeriv=-0.1964282,-0.0138006,0.0011336,0.0877091,-0.403048, 0.0246597,-0.0072271,0.0246492,-0.1065092,-0.1964292,0.0078735,0.01138 98,-0.0500989,-0.2019769,-0.140711,-0.0723513,-0.1407342,-0.3075909,-0 .1964087,0.0058829,-0.0124392,-0.0376192,-0.1592787,0.1160797,0.079610 9,0.1160643,-0.3502241,0.7835083,0.0000316,-0.000057,0.000009,0.399264 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.11614693,-0.13246062,0.34033380||-0.00001426,0.00000874,0.00000105,-0 .00001332,-0.00000275,-0.00000956,-0.00002382,-0.00000825,0.00001347,0 .00001099,0.00000293,-0.00000623,-0.00016162,-0.00003737,0.00003777,0. 00006956,0.00001688,-0.00001183,0.00006174,0.00000159,-0.00000445,0.00 007074,0.00001823,-0.00002023|||@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 06 16:42:15 2015.