Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5748. 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 14-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\NH3BH3\NH3BH3 fr eq input.chk Default route: MaxDisk=10GB ------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=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 Frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.09651 -0.46382 0.82985 H -1.09651 0.95058 -0.01325 H -1.09651 -0.48676 -0.8166 H 1.24148 0.57117 -1.02193 H 1.24148 0.59944 1.00561 H 1.24148 -1.17061 0.01632 N -0.73112 0. 0. B 0.93659 0. 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 -1.096509 -0.463815 0.829850 2 1 0 -1.096507 0.950579 -0.013248 3 1 0 -1.096508 -0.486763 -0.816601 4 1 0 1.241478 0.571169 -1.021933 5 1 0 1.241481 0.599436 1.005613 6 1 0 1.241479 -1.170605 0.016320 7 7 0 -0.731122 0.000000 0.000000 8 5 0 0.936587 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646610 0.000000 3 H 1.646611 1.646611 0.000000 4 H 3.156973 2.574407 2.574405 0.000000 5 H 2.574411 2.574406 3.156974 2.027743 0.000000 6 H 2.574407 3.156972 2.574409 2.027744 2.027744 7 N 1.018471 1.018470 1.018471 2.293847 2.293849 8 B 2.244383 2.244381 2.244382 1.209768 1.209769 6 7 8 6 H 0.000000 7 N 2.293848 0.000000 8 B 1.209769 1.667709 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 0.778369 -0.289683 -1.190098 2 1 0 -0.508309 -1.179319 -0.675966 3 1 0 -0.731999 0.366097 -1.198439 4 1 0 -0.973818 0.320248 1.364174 5 1 0 0.886144 -0.487327 1.374452 6 1 0 0.610687 1.415800 0.731043 7 7 0 -0.102670 -0.245129 -0.681109 8 5 0 0.131523 0.314017 0.872520 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4940443 17.5068397 17.5068380 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 40.4427262379 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) = -83.2246890902 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=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 1.86D+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= 1.65D-01 1.18D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.29D-04 7.54D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.58D-07 2.98D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.37D-10 6.19D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.80D-13 1.09D-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 -- -14.41340 -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 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27049 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418944 -0.021358 -0.021358 0.003405 -0.001442 -0.001442 2 H -0.021358 0.418944 -0.021358 -0.001442 -0.001442 0.003405 3 H -0.021358 -0.021358 0.418944 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766686 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 N 0.338531 0.338531 0.338531 -0.027570 -0.027570 -0.027570 8 B -0.017553 -0.017553 -0.017553 0.417381 0.417381 0.417381 7 8 1 H 0.338531 -0.017553 2 H 0.338531 -0.017553 3 H 0.338531 -0.017553 4 H -0.027570 0.417381 5 H -0.027570 0.417381 6 H -0.027570 0.417381 7 N 6.475571 0.182974 8 B 0.182974 3.582083 Mulliken charges: 1 1 H 0.302272 2 H 0.302272 3 H 0.302272 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 N -0.591427 8 B 0.035462 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315388 8 B -0.315388 APT charges: 1 1 H 0.180648 2 H 0.180651 3 H 0.180651 4 H -0.235332 5 H -0.235328 6 H -0.235330 7 N -0.363332 8 B 0.527373 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178617 8 B -0.178617 Electronic spatial extent (au): = 117.9164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7814 Y= -1.8657 Z= -5.1840 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5841 YY= -15.6337 ZZ= -16.0377 XY= -0.0252 XZ= -0.0700 YZ= -0.1671 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1677 YY= 0.1182 ZZ= -0.2859 XY= -0.0252 XZ= -0.0700 YZ= -0.1671 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9837 YYY= -8.2738 ZZZ= -17.7817 XYY= -2.3758 XXY= -2.1575 XXZ= -7.8435 XZZ= -0.4990 YZZ= -1.1686 YYZ= -6.6059 XYZ= 0.6607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.1060 YYYY= -42.2074 ZZZZ= -97.2652 XXXY= -2.0487 XXXZ= -5.3088 YYYX= -1.0233 YYYZ= -11.3233 ZZZX= -4.6193 ZZZY= -11.0601 XXYY= -13.0128 XXZZ= -21.7740 YYZZ= -23.5028 XXYZ= -4.0024 YYXZ= -1.1233 ZZXY= -0.9054 N-N= 4.044272623786D+01 E-N=-2.729731866505D+02 KE= 8.236808910911D+01 Exact polarizability: 24.079 -0.054 23.972 -0.152 -0.362 23.097 Approx polarizability: 31.136 -0.231 30.682 -0.641 -1.531 26.980 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 --- -4.1898 -2.9174 -0.0010 -0.0007 0.0007 4.5054 Low frequencies --- 263.3214 632.9688 638.3926 Diagonal vibrational polarizability: 2.5946969 2.8241933 4.6961322 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 -- 263.3214 632.9688 638.3926 Red. masses -- 1.0078 5.0020 1.0452 Frc consts -- 0.0412 1.1807 0.2510 IR Inten -- 0.0000 14.0100 3.5485 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.42 -0.14 0.05 0.12 0.34 0.25 0.20 0.52 2 1 0.41 -0.18 0.00 0.05 0.12 0.34 0.17 -0.10 -0.26 3 1 -0.35 -0.24 0.14 0.05 0.12 0.33 0.15 -0.09 -0.34 4 1 -0.05 0.34 -0.12 -0.01 -0.09 -0.27 0.17 0.15 0.41 5 1 -0.28 -0.20 0.11 -0.06 -0.07 -0.27 0.10 -0.06 -0.27 6 1 0.33 -0.14 0.00 -0.05 -0.12 -0.26 0.12 -0.08 -0.20 7 7 0.00 0.00 0.00 0.05 0.12 0.34 -0.05 0.00 0.01 8 5 0.00 0.00 0.00 -0.07 -0.16 -0.45 -0.03 0.00 0.00 4 5 6 A A A Frequencies -- 638.4553 1069.1591 1069.1774 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5480 40.5093 40.5104 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.21 0.03 0.12 0.09 0.38 0.04 0.18 0.14 2 1 0.10 0.01 0.55 0.11 -0.06 -0.03 -0.04 -0.09 -0.44 3 1 -0.07 -0.34 -0.39 0.04 -0.13 -0.36 0.09 0.17 0.19 4 1 0.01 -0.16 0.02 -0.12 -0.12 -0.54 -0.04 -0.24 -0.21 5 1 -0.07 -0.24 -0.31 -0.02 0.15 0.51 -0.15 -0.21 -0.28 6 1 0.08 0.03 0.42 -0.15 0.08 0.04 0.08 0.17 0.60 7 7 0.00 0.04 -0.02 -0.10 0.04 0.00 -0.03 -0.09 0.04 8 5 0.00 0.03 -0.01 0.13 -0.05 0.00 0.04 0.12 -0.05 7 8 9 A A A Frequencies -- 1196.2033 1203.5139 1203.5644 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9820 3.4685 3.4685 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.02 0.00 2 1 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.02 3 1 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 4 1 0.25 0.20 0.48 -0.17 -0.08 -0.25 -0.10 0.71 -0.23 5 1 -0.03 0.32 0.48 0.50 0.45 -0.09 0.31 0.02 -0.32 6 1 0.01 0.03 0.57 0.58 -0.26 0.17 -0.37 0.14 0.26 7 7 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 -0.02 -0.04 -0.11 -0.07 -0.01 0.01 0.01 -0.07 0.02 10 11 12 A A A Frequencies -- 1328.8397 1676.0220 1676.0567 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7470 IR Inten -- 113.5973 27.5651 27.5652 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 0.20 0.46 -0.20 -0.02 -0.27 -0.08 0.71 -0.21 2 1 0.00 0.00 0.57 0.54 -0.26 0.20 -0.43 0.15 0.25 3 1 -0.05 0.34 0.46 0.52 0.45 -0.12 0.27 -0.04 -0.31 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 5 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.01 6 1 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 7 7 -0.02 -0.04 -0.11 -0.06 -0.01 0.01 0.02 -0.06 0.02 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 2471.9703 2532.0638 2532.0784 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2217 4.2218 IR Inten -- 67.2024 231.2465 231.2449 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 3 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 4 1 -0.53 0.00 0.24 0.72 -0.01 -0.33 0.14 -0.02 -0.06 5 1 0.36 -0.38 0.24 0.32 -0.35 0.23 -0.39 0.40 -0.26 6 1 0.23 0.53 -0.06 0.09 0.25 -0.03 0.31 0.70 -0.08 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 -0.01 -0.01 -0.03 -0.10 0.01 0.01 -0.01 -0.10 0.04 16 17 18 A A A Frequencies -- 3464.0864 3581.1091 3581.1346 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2610 8.2518 8.2519 IR Inten -- 2.5110 27.9530 27.9533 Atom AN X Y Z X Y Z X Y Z 1 1 -0.51 0.02 0.26 0.57 -0.04 -0.32 0.42 -0.01 -0.24 2 1 0.23 0.53 -0.03 0.29 0.69 -0.01 -0.14 -0.28 0.00 3 1 0.36 -0.36 0.27 -0.07 0.05 -0.04 0.50 -0.49 0.40 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 7 -0.01 -0.01 -0.04 -0.06 -0.05 0.03 -0.06 0.06 -0.01 8 5 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 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55629 103.08778 103.08779 X 0.14043 0.00000 0.99009 Y 0.33528 0.94092 -0.04755 Z 0.93159 -0.33863 -0.13213 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49404 17.50684 17.50684 Zero-point vibrational energy 183974.4 (Joules/Mol) 43.97094 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.86 910.70 918.50 918.59 1538.28 (Kelvin) 1538.31 1721.07 1731.59 1731.66 1911.90 2411.42 2411.47 3556.61 3643.07 3643.09 4984.04 5152.41 5152.45 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046571 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= -83.178118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.014 59.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.053 3.113 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.379149D-21 -21.421190 -49.324112 Total V=0 0.645196D+11 10.809692 24.890235 Vib (Bot) 0.963678D-32 -32.016068 -73.719721 Vib (Bot) 1 0.736411D+00 -0.132880 -0.305967 Vib (V=0) 0.163989D+01 0.214814 0.494626 Vib (V=0) 1 0.139011D+01 0.143050 0.329385 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578276D+04 3.762135 8.662636 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001435 -0.000000300 0.000000839 2 1 0.000001519 0.000001184 -0.000000169 3 1 0.000001663 -0.000000289 -0.000000534 4 1 0.000000871 0.000000426 -0.000000778 5 1 -0.000000035 0.000000219 0.000000443 6 1 0.000000192 -0.000000333 -0.000000137 7 7 -0.000003211 -0.000000398 -0.000000107 8 5 -0.000002434 -0.000000509 0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003211 RMS 0.000001091 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 --- 0.14022 0.19816 0.30462 0.50868 0.50869 Eigenvalues --- 0.61219 0.94783 0.94784 Angle between quadratic step and forces= 63.78 degrees. Linear search not attempted -- first point. TrRot= -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07210 0.00000 0.00000 0.00003 0.00002 -2.07208 Y1 -0.87648 0.00000 0.00000 0.00002 0.00002 -0.87646 Z1 1.56819 0.00000 0.00000 0.00003 0.00003 1.56822 X2 -2.07210 0.00000 0.00000 0.00002 0.00002 -2.07208 Y2 1.79633 0.00000 0.00000 0.00001 0.00001 1.79634 Z2 -0.02504 0.00000 0.00000 -0.00003 -0.00003 -0.02506 X3 -2.07210 0.00000 0.00000 0.00002 0.00001 -2.07209 Y3 -0.91985 0.00000 0.00000 -0.00003 -0.00003 -0.91988 Z3 -1.54315 0.00000 0.00000 0.00001 0.00001 -1.54314 X4 2.34605 0.00000 0.00000 0.00000 0.00000 2.34605 Y4 1.07935 0.00000 0.00000 0.00002 0.00002 1.07938 Z4 -1.93117 0.00000 0.00000 0.00001 0.00001 -1.93116 X5 2.34606 0.00000 0.00000 -0.00002 -0.00002 2.34604 Y5 1.13277 0.00000 0.00000 -0.00002 -0.00002 1.13275 Z5 1.90033 0.00000 0.00000 0.00001 0.00001 1.90035 X6 2.34606 0.00000 0.00000 -0.00001 -0.00001 2.34605 Y6 -2.21212 0.00000 0.00000 0.00000 0.00000 -2.21212 Z6 0.03084 0.00000 0.00000 -0.00003 -0.00003 0.03081 X7 -1.38162 0.00000 0.00000 -0.00001 -0.00001 -1.38163 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.76989 0.00000 0.00000 -0.00002 -0.00002 1.76987 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.013470D-10 Optimization completed. -- Stationary point found. 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733||-0.00000143,0.00000030,-0.00000084,-0.00000152,-0.00000118,0.0000 0017,-0.00000166,0.00000029,0.00000053,-0.00000087,-0.00000043,0.00000 078,0.00000003,-0.00000022,-0.00000044,-0.00000019,0.00000033,0.000000 14,0.00000321,0.00000040,0.00000011,0.00000243,0.00000051,-0.00000044| ||@ SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 14 15:09:57 2013.