Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87152/Gau-21583.inp" -scrdir="/home/scan-user-1/run/87152/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21584. 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. 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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: ES64L-G09RevD.01 24-Apr-2013 31-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6417412.cx1b/rwf -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=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 Frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24148 1.11532 0.35586 H -1.24148 -0.24948 -1.14383 H -1.24148 -0.86585 0.78797 H 1.0965 -0.90569 -0.28897 H 1.09651 0.7031 -0.63986 H 1.09651 0.20259 0.92883 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 -1.241476 1.115324 0.355859 2 1 0 -1.241479 -0.249478 -1.143829 3 1 0 -1.241479 -0.865845 0.787970 4 1 0 1.096503 -0.905691 -0.288973 5 1 0 1.096509 0.703101 -0.639863 6 1 0 1.096510 0.202586 0.928834 7 7 0 0.731123 0.000000 0.000000 8 5 0 -0.936589 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027745 0.000000 3 H 2.027745 2.027746 0.000000 4 H 3.156969 2.574404 2.574404 0.000000 5 H 2.574406 2.574408 3.156974 1.646613 0.000000 6 H 2.574407 3.156974 2.574409 1.646612 1.646610 7 N 2.293846 2.293849 2.293849 1.018471 1.018471 8 B 1.209767 1.209770 1.209770 2.244381 2.244384 6 7 8 6 H 0.000000 7 N 1.018470 0.000000 8 B 2.244385 1.667712 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 0.748245 1.253606 0.883430 2 1 0 -1.065337 0.429361 1.261967 3 1 0 0.614345 -0.693670 1.432919 4 1 0 -0.614660 -1.041455 -0.802287 5 1 0 -0.505926 0.539812 -1.248498 6 1 0 0.858042 -0.372134 -1.109679 7 7 0 -0.058352 -0.194203 -0.702439 8 5 0 0.074751 0.248781 0.899844 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939227 17.5068079 17.5068058 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 40.4427009914 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-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) = -83.2246891215 A.U. after 12 cycles NFock= 12 Conv=0.35D-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 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 1.90D+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 1.26D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.34D-04 7.47D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.69D-07 2.62D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.43D-10 5.99D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.82D-13 9.58D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 124 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 -- -0.50382 -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 2.27050 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 0.766687 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766687 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766687 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418943 -0.021357 -0.021358 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418944 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021358 -0.021358 0.418943 7 N -0.027571 -0.027570 -0.027570 0.338531 0.338531 0.338531 8 B 0.417381 0.417381 0.417380 -0.017553 -0.017553 -0.017553 7 8 1 H -0.027571 0.417381 2 H -0.027570 0.417381 3 H -0.027570 0.417380 4 H 0.338531 -0.017553 5 H 0.338531 -0.017553 6 H 0.338531 -0.017553 7 N 6.475573 0.182973 8 B 0.182973 3.582082 Mulliken charges: 1 1 H -0.116950 2 H -0.116950 3 H -0.116950 4 H 0.302272 5 H 0.302272 6 H 0.302272 7 N -0.591429 8 B 0.035463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315387 8 B -0.315387 APT charges: 1 1 H -0.235333 2 H -0.235335 3 H -0.235329 4 H 0.180649 5 H 0.180651 6 H 0.180649 7 N -0.363334 8 B 0.527383 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178615 8 B -0.178615 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4441 Y= -1.4781 Z= -5.3463 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5770 YY= -15.6113 ZZ= -16.0673 XY= -0.0113 XZ= -0.0410 YZ= -0.1365 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1749 YY= 0.1405 ZZ= -0.3154 XY= -0.0113 XZ= -0.0410 YZ= -0.1365 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3927 YYY= -5.9748 ZZZ= -18.0822 XYY= -2.0447 XXY= -2.4772 XXZ= -7.7878 XZZ= -0.3239 YZZ= -0.7379 YYZ= -7.3703 XYZ= 0.5443 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.9895 YYYY= -39.5959 ZZZZ= -101.1548 XXXY= -0.9313 XXXZ= -3.5070 YYYX= -0.2215 YYYZ= -9.4336 ZZZX= -2.6104 ZZZY= -9.1706 XXYY= -12.1580 XXZZ= -22.6175 YYZZ= -23.4334 XXYZ= -2.9546 YYXZ= -0.3604 ZZXY= -0.6380 N-N= 4.044270099139D+01 E-N=-2.729731362480D+02 KE= 8.236808635406D+01 Exact polarizability: 24.094 -0.025 24.020 -0.089 -0.295 23.033 Approx polarizability: 31.201 -0.104 30.887 -0.376 -1.251 26.709 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 --- -1.0359 -0.0008 -0.0005 0.0004 3.5646 4.4382 Low frequencies --- 263.4534 632.9697 638.4506 Diagonal vibrational polarizability: 2.5614525 2.7205429 4.8328982 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 -- 263.4534 632.9697 638.4506 Red. masses -- 1.0078 5.0019 1.0452 Frc consts -- 0.0412 1.1807 0.2510 IR Inten -- 0.0000 14.0097 3.5475 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 0.20 -0.03 -0.04 -0.10 -0.27 -0.09 0.05 -0.27 2 1 -0.02 -0.35 0.10 0.01 -0.08 -0.28 -0.06 0.08 -0.23 3 1 0.33 0.15 -0.07 -0.04 -0.05 -0.28 0.00 0.22 0.42 4 1 -0.37 0.25 -0.04 0.03 0.09 0.35 -0.12 0.09 -0.35 5 1 0.40 0.18 -0.08 0.03 0.10 0.34 -0.02 0.31 0.53 6 1 -0.03 -0.43 0.12 0.03 0.10 0.35 -0.09 0.12 -0.30 7 7 0.00 0.00 0.00 0.03 0.10 0.35 0.02 -0.04 0.01 8 5 0.00 0.00 0.00 -0.04 -0.13 -0.46 0.01 -0.03 0.01 4 5 6 A A A Frequencies -- 638.4785 1069.1640 1069.1830 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5474 40.5075 40.5122 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.08 -0.39 -0.14 0.05 -0.18 -0.01 0.16 0.59 2 1 0.13 0.17 0.37 -0.05 0.00 -0.45 -0.07 -0.23 -0.40 3 1 0.14 0.05 -0.05 0.00 0.18 0.59 -0.15 -0.11 -0.11 4 1 0.14 -0.08 -0.50 0.10 -0.05 0.13 0.03 -0.08 -0.43 5 1 0.19 0.07 -0.07 0.02 -0.16 -0.41 0.11 0.09 0.08 6 1 0.20 0.22 0.47 0.07 -0.01 0.32 0.08 0.17 0.28 7 7 -0.04 -0.02 0.01 -0.07 0.08 -0.02 -0.08 -0.06 0.02 8 5 -0.03 -0.01 0.01 0.09 -0.10 0.02 0.10 0.08 -0.03 7 8 9 A A A Frequencies -- 1196.2041 1203.5542 1203.5660 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9708 3.4683 3.4694 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.01 0.57 0.25 -0.22 0.30 0.57 -0.35 -0.09 2 1 0.22 0.13 0.51 -0.11 0.33 -0.33 -0.12 -0.65 0.03 3 1 -0.03 0.30 0.49 0.67 0.30 -0.15 -0.01 0.20 0.24 4 1 0.00 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.01 0.01 5 1 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 -0.01 -0.02 6 1 0.00 -0.01 -0.02 0.00 0.00 0.02 0.00 0.02 0.01 7 7 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 8 5 -0.01 -0.03 -0.11 -0.06 -0.03 0.01 -0.03 0.06 -0.01 10 11 12 A A A Frequencies -- 1328.8261 1676.0482 1676.0626 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7471 IR Inten -- 113.6139 27.5640 27.5661 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 3 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 4 1 -0.07 -0.03 0.57 -0.11 -0.01 0.31 0.61 -0.42 0.09 5 1 -0.05 0.33 0.47 0.57 0.13 -0.25 0.35 0.34 0.12 6 1 0.25 0.12 0.50 -0.03 0.62 -0.30 -0.18 -0.36 -0.16 7 7 -0.01 -0.03 -0.11 -0.03 -0.05 0.02 -0.05 0.03 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 2471.9863 2532.0772 2532.0966 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.2042 231.2472 231.2522 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 -0.48 0.00 0.14 0.18 0.00 0.43 0.65 0.00 2 1 0.54 -0.09 -0.18 -0.53 0.07 0.18 0.55 -0.10 -0.18 3 1 -0.26 0.45 -0.26 -0.35 0.61 -0.36 -0.10 0.14 -0.08 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 5 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.01 0.04 0.07 -0.08 0.02 -0.08 -0.06 0.02 16 17 18 A A A Frequencies -- 3464.0883 3581.1222 3581.1349 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2518 8.2519 IR Inten -- 2.5109 27.9539 27.9537 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 0.00 0.00 2 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 1 -0.32 -0.48 -0.03 0.32 0.50 0.05 0.31 0.45 0.05 5 1 -0.26 0.43 -0.29 0.07 -0.14 0.10 -0.35 0.58 -0.42 6 1 0.53 -0.09 -0.21 0.70 -0.14 -0.30 -0.22 0.03 0.10 7 7 0.00 0.01 0.04 -0.08 -0.02 0.01 0.02 -0.08 0.02 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 -- 24.55633 103.08797 103.08798 X 0.07981 0.00000 0.99681 Y 0.26562 0.96384 -0.02127 Z 0.96077 -0.26647 -0.07693 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49392 17.50681 17.50681 Zero-point vibrational energy 183976.5 (Joules/Mol) 43.97143 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.05 910.70 918.59 918.63 1538.29 (Kelvin) 1538.31 1721.07 1731.64 1731.66 1911.88 2411.46 2411.48 3556.63 3643.09 3643.12 4984.04 5152.43 5152.45 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= 0.046572 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 59.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.378730D-21 -21.421670 -49.325219 Total V=0 0.645025D+11 10.809577 24.889970 Vib (Bot) 0.962610D-32 -32.016550 -73.720830 Vib (Bot) 1 0.735994D+00 -0.133126 -0.306534 Vib (V=0) 0.163945D+01 0.214697 0.494358 Vib (V=0) 1 0.138977D+01 0.142942 0.329137 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578277D+04 3.762136 8.662639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000401 0.000000619 0.000000482 2 1 -0.000000178 0.000000006 -0.000000063 3 1 -0.000000256 0.000000099 -0.000000009 4 1 -0.000001829 0.000000160 -0.000000196 5 1 -0.000001728 0.000000317 -0.000000415 6 1 -0.000001547 0.000000047 0.000001369 7 7 0.000003870 -0.000000642 -0.000000810 8 5 0.000002070 -0.000000606 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003870 RMS 0.000001166 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 0.01755 0.01755 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12355 0.14022 Eigenvalues --- 0.14022 0.19816 0.30463 0.50869 0.50869 Eigenvalues --- 0.61220 0.94784 0.94784 Angle between quadratic step and forces= 54.55 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 -2.34605 0.00000 0.00000 0.00001 0.00001 -2.34604 Y1 2.10766 0.00000 0.00000 0.00000 0.00000 2.10766 Z1 0.67248 0.00000 0.00000 -0.00001 -0.00001 0.67247 X2 -2.34606 0.00000 0.00000 0.00001 0.00001 -2.34605 Y2 -0.47145 0.00000 0.00000 -0.00001 -0.00001 -0.47146 Z2 -2.16152 0.00000 0.00000 0.00000 0.00000 -2.16152 X3 -2.34606 0.00000 0.00000 0.00001 0.00001 -2.34605 Y3 -1.63621 0.00000 0.00000 0.00001 0.00001 -1.63620 Z3 1.48905 0.00000 0.00000 0.00001 0.00001 1.48906 X4 2.07209 0.00000 0.00000 -0.00002 -0.00002 2.07207 Y4 -1.71151 0.00000 0.00000 0.00000 0.00000 -1.71151 Z4 -0.54608 0.00000 0.00000 -0.00002 -0.00002 -0.54610 X5 2.07210 0.00000 0.00000 -0.00002 -0.00002 2.07208 Y5 1.32867 0.00000 0.00000 0.00002 0.00002 1.32868 Z5 -1.20917 0.00000 0.00000 0.00000 0.00000 -1.20916 X6 2.07210 0.00000 0.00000 -0.00003 -0.00002 2.07208 Y6 0.38283 0.00000 0.00000 -0.00001 -0.00001 0.38282 Z6 1.75524 0.00000 0.00000 0.00001 0.00001 1.75526 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 -1.76990 0.00000 0.00000 0.00002 0.00002 -1.76988 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? 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Job cpu time: 0 days 0 hours 1 minutes 56.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 31 00:58:28 2014.