Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4352. 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 15-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\em316\MO2ndCompLab\NH3BH3_6_21G_Opt_freq.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H(Iso=1) 1.24139 1.16915 -0.05871 H(Iso=1) 1.24139 -0.53373 1.04187 H(Iso=1) 1.2414 -0.63542 -0.98316 H(Iso=1) -1.09669 -0.94932 0.04767 H(Iso=1) -1.09669 0.51594 0.7983 H(Iso=1) -1.09669 0.43337 -0.84597 B(Iso=11) 0.93619 0. 0. N(Iso=14) -0.73072 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 1.241392 1.169153 -0.058711 2 1 0 1.241393 -0.533731 1.041872 3 1 0 1.241396 -0.635423 -0.983159 4 1 0 -1.096690 -0.949317 0.047670 5 1 0 -1.096688 0.515944 0.798296 6 1 0 -1.096688 0.433374 -0.845968 7 5 0 0.936186 0.000000 0.000000 8 7 0 -0.730720 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027584 0.000000 3 H 2.027584 2.027583 0.000000 4 H 3.156875 2.574448 2.574448 0.000000 5 H 2.574444 2.574446 3.156876 1.646338 0.000000 6 H 2.574444 3.156874 2.574449 1.646336 1.646336 7 B 1.209759 1.209759 1.209759 2.244117 2.244115 8 N 2.293380 2.293381 2.293383 1.018533 1.018532 6 7 8 6 H 0.000000 7 B 2.244115 0.000000 8 N 1.018532 1.666906 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 -0.261230 -0.804318 1.481975 2 1 0 1.207301 0.534874 1.080627 3 1 0 -0.733546 1.121072 1.056662 4 1 0 0.207046 0.632795 -1.289538 5 1 0 0.590556 -0.930563 -0.944191 6 1 0 -0.985354 -0.454589 -0.963652 7 5 0 0.053424 0.214082 0.909812 8 7 0 -0.041699 -0.167098 -0.710135 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5107511 17.5169973 17.5169923 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 40.4490944807 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= 8.39D-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=2589627. 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) = -83.2246888691 A.U. after 10 cycles NFock= 10 Conv=0.96D-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 1.84D+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 1.14D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.34D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.70D-07 3.42D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.43D-10 6.22D-06. 3 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.82D-13 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 123 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 -- -14.41348 -6.67446 -0.94756 -0.54790 -0.54790 Alpha occ. eigenvalues -- -0.50399 -0.34689 -0.26695 -0.26695 Alpha virt. eigenvalues -- 0.02812 0.10577 0.10577 0.18599 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24979 0.45501 0.45501 0.47863 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78905 0.80132 Alpha virt. eigenvalues -- 0.80132 0.88729 0.95663 0.95663 0.99979 Alpha virt. eigenvalues -- 1.18495 1.18495 1.44182 1.54922 1.54922 Alpha virt. eigenvalues -- 1.66135 1.76120 1.76120 2.00534 2.08665 Alpha virt. eigenvalues -- 2.18116 2.18116 2.27024 2.27024 2.29468 Alpha virt. eigenvalues -- 2.44327 2.44327 2.44852 2.69213 2.69213 Alpha virt. eigenvalues -- 2.72532 2.90651 2.90651 3.04087 3.16334 Alpha virt. eigenvalues -- 3.21916 3.21916 3.40224 3.40224 3.63698 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766717 -0.020026 -0.020026 0.003413 -0.001448 -0.001448 2 H -0.020026 0.766717 -0.020026 -0.001448 -0.001448 0.003413 3 H -0.020026 -0.020026 0.766717 -0.001448 0.003413 -0.001448 4 H 0.003413 -0.001448 -0.001448 0.419084 -0.021379 -0.021379 5 H -0.001448 -0.001448 0.003413 -0.021379 0.419084 -0.021379 6 H -0.001448 0.003413 -0.001448 -0.021379 -0.021379 0.419084 7 B 0.417379 0.417379 0.417379 -0.017580 -0.017580 -0.017580 8 N -0.027582 -0.027582 -0.027582 0.338505 0.338505 0.338505 7 8 1 H 0.417379 -0.027582 2 H 0.417379 -0.027582 3 H 0.417379 -0.027582 4 H -0.017580 0.338505 5 H -0.017580 0.338505 6 H -0.017580 0.338505 7 B 3.582075 0.183173 8 N 0.183173 6.475172 Mulliken charges: 1 1 H -0.116979 2 H -0.116979 3 H -0.116979 4 H 0.302232 5 H 0.302232 6 H 0.302232 7 B 0.035354 8 N -0.591115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315582 8 N 0.315582 APT charges: 1 1 H -0.235311 2 H -0.235310 3 H -0.235313 4 H 0.180484 5 H 0.180484 6 H 0.180484 7 B 0.526908 8 N -0.362424 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.179027 8 N 0.179027 Electronic spatial extent (au): = 117.8843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3177 Y= -1.2732 Z= -5.4108 Tot= 5.5677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5766 YY= -15.6026 ZZ= -16.0757 XY= -0.0069 XZ= -0.0294 YZ= -0.1178 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1750 YY= 0.1490 ZZ= -0.3240 XY= -0.0069 XZ= -0.0294 YZ= -0.1178 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5907 YYY= -4.5824 ZZZ= -18.2153 XYY= 0.7259 XXY= -2.8353 XXZ= -7.5553 XZZ= -0.1099 YZZ= -0.4952 YYZ= -7.8580 XYZ= -0.1425 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3861 YYYY= -38.4828 ZZZZ= -102.5713 XXXY= -0.2542 XXXZ= -1.4590 YYYX= -0.8935 YYYZ= -8.3892 ZZZX= -2.0500 ZZZY= -8.1364 XXYY= -11.9431 XXZZ= -23.1656 YYZZ= -23.2083 XXYZ= -2.2341 YYXZ= -1.1725 ZZXY= 0.0461 N-N= 4.044909448070D+01 E-N=-2.729858035428D+02 KE= 8.236847100663D+01 Exact polarizability: 24.098 -0.015 24.041 -0.064 -0.257 23.010 Approx polarizability: 31.217 -0.064 30.977 -0.272 -1.088 26.607 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 --- -10.5096 -9.2894 -8.9200 -0.0013 -0.0009 -0.0001 Low frequencies --- 263.5440 634.4535 638.9272 Diagonal vibrational polarizability: 2.5538784 2.6740072 4.8602699 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 -- 263.5438 634.4535 638.9271 Red. masses -- 1.0078 4.9939 1.0452 Frc consts -- 0.0412 1.1844 0.2514 IR Inten -- 0.0000 13.8724 3.5557 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 -0.11 0.00 0.01 0.04 0.29 0.14 -0.06 -0.04 2 1 -0.08 0.35 -0.08 0.05 0.07 0.28 0.08 -0.15 -0.35 3 1 -0.26 -0.24 0.07 -0.01 0.09 0.28 0.14 0.07 0.41 4 1 0.43 -0.13 0.01 -0.02 -0.09 -0.35 0.19 -0.09 -0.05 5 1 -0.32 -0.30 0.09 -0.02 -0.08 -0.35 0.20 0.07 0.52 6 1 -0.10 0.43 -0.09 -0.02 -0.08 -0.35 0.14 -0.20 -0.45 7 5 0.00 0.00 0.00 0.03 0.11 0.47 -0.03 0.01 0.00 8 7 0.00 0.00 0.00 -0.02 -0.08 -0.35 -0.04 0.02 0.00 4 5 6 A A A Frequencies -- 638.9400 1069.4806 1069.5053 Red. masses -- 1.0452 1.3354 1.3354 Frc consts -- 0.2514 0.8999 0.9000 IR Inten -- 3.5566 40.5801 40.5800 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.20 0.42 0.14 -0.10 -0.16 0.09 0.16 0.58 2 1 0.02 0.07 -0.29 0.03 -0.21 -0.40 -0.03 0.02 -0.47 3 1 0.06 0.08 -0.22 0.09 0.14 0.59 0.10 0.08 -0.18 4 1 0.10 0.29 0.53 -0.11 0.08 0.11 -0.08 -0.15 -0.40 5 1 0.08 0.12 -0.28 -0.09 -0.07 -0.42 -0.07 -0.07 0.13 6 1 0.04 0.11 -0.38 -0.05 0.15 0.29 -0.01 -0.02 0.34 7 5 -0.01 -0.03 0.01 -0.11 0.07 -0.01 -0.07 -0.11 0.03 8 7 -0.02 -0.04 0.01 0.09 -0.06 0.01 0.06 0.09 -0.02 7 8 9 A A A Frequencies -- 1196.3133 1203.5423 1203.5647 Red. masses -- 1.1453 1.0606 1.0606 Frc consts -- 0.9657 0.9052 0.9052 IR Inten -- 108.7306 3.4411 3.4399 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.29 0.49 -0.22 -0.13 -0.24 0.69 -0.26 -0.05 2 1 -0.14 0.09 0.55 -0.20 0.69 -0.07 -0.06 -0.17 0.32 3 1 0.15 0.00 0.55 0.47 0.34 0.09 0.30 0.36 -0.31 4 1 0.00 0.00 -0.02 0.00 0.00 0.02 -0.02 0.01 0.00 5 1 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.02 6 1 0.00 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 7 5 -0.01 -0.03 -0.11 0.00 -0.07 0.02 -0.07 0.00 0.00 8 7 0.00 -0.01 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 1330.3405 1676.2183 1676.2341 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2297 1.7473 1.7473 IR Inten -- 113.2819 27.5361 27.5373 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 2 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 3 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 4 1 0.09 0.32 0.47 0.65 -0.27 -0.07 -0.30 -0.12 -0.23 5 1 0.18 -0.03 0.54 0.34 0.40 -0.30 0.44 0.29 0.13 6 1 -0.18 0.08 0.54 -0.10 -0.09 0.32 -0.19 0.71 -0.10 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 -0.01 -0.03 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.01 13 14 15 A A A Frequencies -- 2472.0650 2532.0643 2532.0784 Red. masses -- 1.0219 1.1176 1.1176 Frc consts -- 3.6793 4.2216 4.2217 IR Inten -- 67.2925 231.2469 231.2481 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.48 0.28 0.21 0.67 -0.39 -0.04 -0.09 0.05 2 1 0.55 0.15 0.08 0.47 0.12 0.08 0.61 0.18 0.10 3 1 -0.37 0.43 0.07 -0.21 0.22 0.04 0.48 -0.57 -0.10 4 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 7 5 0.00 -0.01 -0.04 -0.04 -0.09 0.02 -0.10 0.04 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 A A A Frequencies -- 3463.5812 3580.2187 3580.2207 Red. masses -- 1.0271 1.0921 1.0921 Frc consts -- 7.2593 8.2474 8.2474 IR Inten -- 2.4737 27.8198 27.8212 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 0.00 0.00 0.00 4 1 -0.15 -0.47 0.30 0.20 0.63 -0.45 0.02 0.11 -0.08 5 1 -0.37 0.43 0.10 -0.33 0.38 0.12 0.38 -0.48 -0.14 6 1 0.54 0.16 0.12 0.27 0.06 0.07 0.71 0.22 0.18 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 -0.01 -0.04 -0.01 -0.08 0.02 -0.08 0.01 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 -- 24.55071 103.02800 103.02803 X 0.05707 0.00000 0.99837 Y 0.22868 0.97342 -0.01307 Z 0.97183 -0.22905 -0.05555 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52796 0.84068 0.84068 Rotational constants (GHZ): 73.51075 17.51700 17.51699 Zero-point vibrational energy 183993.4 (Joules/Mol) 43.97547 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.18 912.84 919.27 919.29 1538.74 (Kelvin) 1538.78 1721.23 1731.63 1731.66 1914.06 2411.70 2411.72 3556.75 3643.07 3643.09 4983.31 5151.13 5151.13 Zero-point correction= 0.070079 (Hartree/Particle) Thermal correction to Energy= 0.073922 Thermal correction to Enthalpy= 0.074866 Thermal correction to Gibbs Free Energy= 0.046580 Sum of electronic and zero-point Energies= -83.154609 Sum of electronic and thermal Energies= -83.150767 Sum of electronic and thermal Enthalpies= -83.149822 Sum of electronic and thermal Free Energies= -83.178109 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.387 12.007 59.534 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.194 Vibrational 44.609 6.046 3.107 Vibration 1 0.670 1.740 1.638 Q Log10(Q) Ln(Q) Total Bot 0.375605D-21 -21.425269 -49.333505 Total V=0 0.644078D+11 10.808939 24.888501 Vib (Bot) 0.955331D-32 -32.019846 -73.728421 Vib (Bot) 1 0.735708D+00 -0.133294 -0.306922 Vib (V=0) 0.163818D+01 0.214362 0.493586 Vib (V=0) 1 0.138953D+01 0.142868 0.328967 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.577875D+04 3.761834 8.661942 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004834 0.000015148 -0.000000628 2 1 -0.000004765 -0.000006531 0.000013188 3 1 -0.000005343 -0.000007832 -0.000012430 4 1 0.000061493 -0.000001423 0.000000098 5 1 0.000061272 0.000000884 0.000002076 6 1 0.000060949 0.000001064 -0.000001982 7 5 0.000146056 -0.000000740 -0.000000078 8 7 -0.000314829 -0.000000572 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314829 RMS 0.000074288 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 0.01758 0.01758 0.04260 0.05836 Eigenvalues --- 0.05836 0.08912 0.08913 0.12362 0.14024 Eigenvalues --- 0.14024 0.19855 0.30506 0.50866 0.50866 Eigenvalues --- 0.61277 0.94727 0.94727 Angle between quadratic step and forces= 28.32 degrees. Linear search not attempted -- first point. TrRot= -0.000082 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 2.34589 0.00000 0.00000 0.00005 -0.00003 2.34586 Y1 2.20938 0.00002 0.00000 0.00017 0.00017 2.20955 Z1 -0.11095 0.00000 0.00000 -0.00003 -0.00003 -0.11097 X2 2.34589 0.00000 0.00000 0.00005 -0.00004 2.34586 Y2 -1.00861 -0.00001 0.00000 -0.00006 -0.00006 -1.00867 Z2 1.96885 0.00001 0.00000 0.00017 0.00017 1.96902 X3 2.34590 -0.00001 0.00000 0.00004 -0.00004 2.34586 Y3 -1.20078 -0.00001 0.00000 -0.00011 -0.00011 -1.20089 Z3 -1.85790 -0.00001 0.00000 -0.00014 -0.00014 -1.85804 X4 -2.07244 0.00006 0.00000 0.00026 0.00018 -2.07227 Y4 -1.79395 0.00000 0.00000 -0.00031 -0.00031 -1.79426 Z4 0.09008 0.00000 0.00000 -0.00001 -0.00001 0.09007 X5 -2.07244 0.00006 0.00000 0.00026 0.00017 -2.07227 Y5 0.97499 0.00000 0.00000 0.00015 0.00015 0.97514 Z5 1.50856 0.00000 0.00000 0.00027 0.00027 1.50883 X6 -2.07244 0.00006 0.00000 0.00025 0.00017 -2.07227 Y6 0.81896 0.00000 0.00000 0.00016 0.00016 0.81912 Z6 -1.59865 0.00000 0.00000 -0.00027 -0.00027 -1.59891 X7 1.76914 0.00015 0.00000 0.00063 0.00055 1.76968 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 -1.38086 -0.00031 0.00000 -0.00087 -0.00096 -1.38182 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 0.000315 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.000957 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-2.117490D-07 Optimization completed. -- Stationary point found. 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THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 16:16:05 2018.