Entering Link 1 = C:\G09W\l1.exe PID= 4356. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 28-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\jg1909\3rd Year\Computational Labs\3rdyearlab\NH3BH3\NH3BH 3_frequency ann optimisation.chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity integral=gr id=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- NH3BH3 frequency and optimisation --------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -3.39526 1.77758 -0.00003 H -3.39518 0.0211 -1.01412 H -3.3952 0.02112 1.01409 H -1.05665 -0.34407 0.00001 H -1.05668 1.08206 -0.82338 H -1.05669 1.08207 0.82338 B -3.09027 0.60661 -0.00002 N -1.4222 0.60668 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.21 estimate D2E/DX2 ! ! R2 R(2,7) 1.21 estimate D2E/DX2 ! ! R3 R(3,7) 1.21 estimate D2E/DX2 ! ! R4 R(4,8) 1.0186 estimate D2E/DX2 ! ! R5 R(5,8) 1.0186 estimate D2E/DX2 ! ! R6 R(6,8) 1.0186 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.8743 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.8744 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.597 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.8742 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.5968 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.5968 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.8687 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.8687 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.0292 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.8685 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.0301 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.0301 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9998 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0003 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9999 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0001 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9998 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -180.0 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9997 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9996 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.395262 1.777583 -0.000025 2 1 0 -3.395183 0.021103 -1.014116 3 1 0 -3.395202 0.021115 1.014087 4 1 0 -1.056647 -0.344074 0.000013 5 1 0 -1.056678 1.082058 -0.823379 6 1 0 -1.056694 1.082073 0.823379 7 5 0 -3.090266 0.606614 -0.000015 8 7 0 -1.422203 0.606676 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028203 0.000000 4 H 3.157618 2.574988 2.574985 0.000000 5 H 2.575003 2.574997 3.157622 1.646763 0.000000 6 H 2.575001 3.157622 2.574999 1.646763 1.646758 7 B 1.210038 1.210041 1.210040 2.244864 2.244873 8 N 2.294338 2.294336 2.294336 1.018605 1.018603 6 7 8 6 H 0.000000 7 B 2.244873 0.000000 8 N 1.018602 1.668063 0.000000 Symmetry turned off by external request. 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 Rotational constants (GHZ): 73.4686870 17.4993387 17.4993345 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4350297606 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 528140 trying DSYEV. SCF Done: E(RB3LYP) = -83.2246889351 A.U. after 11 cycles Convg = 0.4074D-08 -V/T = 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16339 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766713 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766715 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766715 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418971 7 B 0.417344 0.417343 0.417343 -0.017535 -0.017535 -0.017535 8 N -0.027546 -0.027546 -0.027546 0.338484 0.338484 0.338484 7 8 1 H 0.417344 -0.027546 2 H 0.417343 -0.027546 3 H 0.417343 -0.027546 4 H -0.017535 0.338484 5 H -0.017535 0.338484 6 H -0.017535 0.338484 7 B 3.582089 0.182850 8 N 0.182850 6.475918 Mulliken atomic charges: 1 1 H -0.116957 2 H -0.116958 3 H -0.116958 4 H 0.302273 5 H 0.302272 6 H 0.302273 7 B 0.035637 8 N -0.591582 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315236 8 N 0.315236 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 457.5189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5651 Y= 0.0002 Z= 0.0001 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0769 YY= -15.5748 ZZ= -15.5751 XY= 3.3756 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3346 YY= 8.1674 ZZ= 8.1672 XY= 3.3756 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 199.8828 YYY= -29.9364 ZZZ= 0.0005 XYY= 43.6967 XXY= -24.3114 XXZ= 0.0005 XZZ= 41.6491 YZZ= -7.8565 YYZ= 0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -935.6718 YYYY= -72.5484 ZZZZ= -34.2963 XXXY= 121.2542 XXXZ= -0.0023 YYYX= 79.6814 YYYZ= 0.0004 ZZZX= -0.0016 ZZZY= 0.0003 XXYY= -145.4231 XXZZ= -130.6751 YYZZ= -15.2323 XXYZ= 0.0004 YYXZ= -0.0007 ZZXY= 22.6217 N-N= 4.043502976056D+01 E-N=-2.729566365254D+02 KE= 8.236639795313D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000040134 -0.000114266 0.000000007 2 1 0.000039743 0.000057562 0.000099364 3 1 0.000039700 0.000057552 -0.000099292 4 1 -0.000052191 0.000099217 0.000000015 5 1 -0.000051607 -0.000048716 0.000083877 6 1 -0.000051488 -0.000048622 -0.000083624 7 5 -0.000021148 -0.000000274 -0.000000064 8 7 0.000056856 -0.000002453 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114266 RMS 0.000059342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121091 RMS 0.000057175 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05427 0.05427 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19630 0.23947 0.23947 0.23947 Eigenvalues --- 0.44561 0.44562 0.44562 RFO step: Lambda=-3.25131220D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029434 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28664 -0.00012 0.00000 -0.00050 -0.00050 2.28614 R2 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R3 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R4 1.92489 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R5 1.92488 -0.00011 0.00000 -0.00024 -0.00024 1.92464 R6 1.92488 -0.00011 0.00000 -0.00024 -0.00024 1.92464 R7 3.15218 -0.00010 0.00000 -0.00050 -0.00050 3.15168 A1 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A2 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A3 1.82556 -0.00001 0.00000 -0.00009 -0.00009 1.82548 A4 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A5 1.82556 -0.00001 0.00000 -0.00008 -0.00008 1.82548 A6 1.82556 -0.00001 0.00000 -0.00008 -0.00008 1.82548 A7 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A8 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A9 1.93783 -0.00001 0.00000 -0.00007 -0.00007 1.93775 A10 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A11 1.93784 -0.00001 0.00000 -0.00008 -0.00008 1.93776 A12 1.93784 -0.00001 0.00000 -0.00008 -0.00008 1.93776 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000121 0.000015 NO RMS Force 0.000057 0.000010 NO Maximum Displacement 0.000537 0.000060 NO RMS Displacement 0.000294 0.000040 NO Predicted change in Energy=-1.625656D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.394978 1.777350 -0.000026 2 1 0 -3.394903 0.021219 -1.013914 3 1 0 -3.394923 0.021233 1.013886 4 1 0 -1.056914 -0.343978 0.000012 5 1 0 -1.056948 1.082012 -0.823298 6 1 0 -1.056964 1.082025 0.823300 7 5 0 -3.090151 0.606613 -0.000015 8 7 0 -1.422354 0.606675 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027798 0.000000 3 H 2.027798 2.027800 0.000000 4 H 3.156989 2.574414 2.574414 0.000000 5 H 2.574423 2.574422 3.156996 1.646598 0.000000 6 H 2.574422 3.156996 2.574423 1.646598 1.646598 7 B 1.209771 1.209773 1.209773 2.244477 2.244485 8 N 2.293846 2.293847 2.293847 1.018473 1.018473 6 7 8 6 H 0.000000 7 B 2.244485 0.000000 8 N 1.018473 1.667798 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4920832 17.5056812 17.5056803 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4419134395 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=2764848. SCF Done: E(RB3LYP) = -83.2246891021 A.U. after 6 cycles Convg = 0.2016D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006514 -0.000003688 0.000000005 2 1 -0.000006768 0.000002135 0.000003398 3 1 -0.000006774 0.000002143 -0.000003390 4 1 -0.000005609 -0.000000722 0.000000005 5 1 -0.000005702 0.000000185 -0.000000484 6 1 -0.000005691 0.000000177 0.000000493 7 5 0.000032629 0.000000057 -0.000000013 8 7 0.000004429 -0.000000287 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032629 RMS 0.000007532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012573 RMS 0.000005568 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.67D-07 DEPred=-1.63D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.13D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.05427 0.05427 0.06603 0.06603 Eigenvalues --- 0.15490 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16246 0.19127 0.23947 0.23947 0.24281 Eigenvalues --- 0.44561 0.44562 0.44661 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.16700178D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02736 -0.02736 Iteration 1 RMS(Cart)= 0.00003151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28614 0.00000 -0.00001 0.00000 -0.00002 2.28612 R2 2.28614 0.00000 -0.00001 0.00000 -0.00002 2.28612 R3 2.28614 0.00000 -0.00001 0.00000 -0.00002 2.28612 R4 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92463 R5 1.92464 0.00000 -0.00001 0.00000 -0.00001 1.92463 R6 1.92464 0.00000 -0.00001 0.00000 -0.00001 1.92463 R7 3.15168 -0.00001 -0.00001 -0.00006 -0.00007 3.15161 A1 1.98755 -0.00001 0.00000 -0.00005 -0.00005 1.98750 A2 1.98755 -0.00001 0.00000 -0.00005 -0.00005 1.98750 A3 1.82548 0.00001 0.00000 0.00007 0.00006 1.82554 A4 1.98755 -0.00001 0.00000 -0.00005 -0.00005 1.98750 A5 1.82548 0.00001 0.00000 0.00007 0.00007 1.82554 A6 1.82548 0.00001 0.00000 0.00007 0.00007 1.82554 A7 1.88274 0.00001 0.00000 0.00003 0.00004 1.88278 A8 1.88274 0.00001 0.00000 0.00003 0.00004 1.88278 A9 1.93775 0.00000 0.00000 -0.00003 -0.00003 1.93772 A10 1.88274 0.00001 0.00000 0.00003 0.00003 1.88278 A11 1.93776 -0.00001 0.00000 -0.00003 -0.00003 1.93773 A12 1.93776 -0.00001 0.00000 -0.00003 -0.00003 1.93773 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000113 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-2.735233D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.394991 1.777322 -0.000026 2 1 0 -3.394918 0.021233 -1.013889 3 1 0 -3.394938 0.021247 1.013861 4 1 0 -1.056924 -0.343986 0.000011 5 1 0 -1.056962 1.082017 -0.823305 6 1 0 -1.056978 1.082029 0.823307 7 5 0 -3.090091 0.606613 -0.000015 8 7 0 -1.422333 0.606674 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027749 0.000000 3 H 2.027749 2.027750 0.000000 4 H 3.156977 2.574412 2.574412 0.000000 5 H 2.574416 2.574418 3.156983 1.646613 0.000000 6 H 2.574416 3.156983 2.574418 1.646613 1.646612 7 B 1.209762 1.209764 1.209764 2.244417 2.244422 8 N 2.293861 2.293863 2.293863 1.018469 1.018469 6 7 8 6 H 0.000000 7 B 2.244422 0.000000 8 N 1.018469 1.667759 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4937289 17.5061854 17.5061847 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4423439251 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=2764848. SCF Done: E(RB3LYP) = -83.2246891056 A.U. after 5 cycles Convg = 0.3043D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002059 0.000002228 0.000000002 2 1 -0.000002315 -0.000000866 -0.000001779 3 1 -0.000002316 -0.000000863 0.000001781 4 1 -0.000001445 -0.000001349 0.000000000 5 1 -0.000001416 0.000000471 -0.000001057 6 1 -0.000001415 0.000000469 0.000001054 7 5 0.000015671 0.000000086 -0.000000004 8 7 -0.000004704 -0.000000175 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015671 RMS 0.000003571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008981 RMS 0.000002264 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.53D-09 DEPred=-2.74D-09 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.86D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.05427 0.05428 0.06602 0.06603 Eigenvalues --- 0.10023 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16131 0.19734 0.23947 0.23947 0.26154 Eigenvalues --- 0.44561 0.44562 0.45136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.11652200D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.42873 -0.43651 0.00778 Iteration 1 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R2 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R3 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15161 -0.00001 -0.00003 -0.00005 -0.00008 3.15153 A1 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98748 A2 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98748 A3 1.82554 0.00000 0.00003 0.00000 0.00003 1.82557 A4 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98748 A5 1.82554 0.00000 0.00003 0.00000 0.00003 1.82557 A6 1.82554 0.00000 0.00003 0.00000 0.00003 1.82557 A7 1.88278 0.00000 0.00001 0.00000 0.00002 1.88280 A8 1.88278 0.00000 0.00001 0.00000 0.00002 1.88280 A9 1.93772 0.00000 -0.00001 0.00000 -0.00002 1.93771 A10 1.88278 0.00000 0.00001 0.00000 0.00002 1.88280 A11 1.93773 0.00000 -0.00001 -0.00001 -0.00002 1.93771 A12 1.93773 0.00000 -0.00001 -0.00001 -0.00002 1.93771 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000074 0.000060 NO RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-6.162066D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.394983 1.777318 -0.000026 2 1 0 -3.394912 0.021235 -1.013886 3 1 0 -3.394931 0.021249 1.013859 4 1 0 -1.056942 -0.343993 0.000011 5 1 0 -1.056982 1.082020 -0.823311 6 1 0 -1.056998 1.082032 0.823312 7 5 0 -3.090052 0.606612 -0.000015 8 7 0 -1.422335 0.606674 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027743 0.000000 3 H 2.027743 2.027744 0.000000 4 H 3.156960 2.574390 2.574390 0.000000 5 H 2.574390 2.574394 3.156966 1.646624 0.000000 6 H 2.574390 3.156966 2.574394 1.646624 1.646623 7 B 1.209767 1.209769 1.209769 2.244368 2.244372 8 N 2.293851 2.293854 2.293854 1.018469 1.018469 6 7 8 6 H 0.000000 7 B 2.244372 0.000000 8 N 1.018469 1.667718 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4935858 17.5067911 17.5067902 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427000238 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=2764848. SCF Done: E(RB3LYP) = -83.2246891063 A.U. after 4 cycles Convg = 0.9387D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000195 0.000001113 0.000000000 2 1 -0.000000426 -0.000000332 -0.000000833 3 1 -0.000000426 -0.000000333 0.000000832 4 1 0.000000674 -0.000000372 -0.000000001 5 1 0.000000805 -0.000000029 -0.000000209 6 1 0.000000804 -0.000000029 0.000000206 7 5 0.000002960 0.000000102 0.000000000 8 7 -0.000004198 -0.000000119 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004198 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001914 RMS 0.000000587 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.83D-10 DEPred=-6.16D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.08D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.05427 0.05428 0.06602 0.06602 Eigenvalues --- 0.09255 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16497 0.20702 0.23947 0.23947 0.24184 Eigenvalues --- 0.44561 0.44562 0.44574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.23908609D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.21913 -0.29198 0.07019 0.00266 Iteration 1 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R3 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15153 0.00000 -0.00001 -0.00001 -0.00002 3.15151 A1 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88280 0.00000 0.00000 0.00000 0.00000 1.88279 A8 1.88280 0.00000 0.00000 0.00000 0.00000 1.88279 A9 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A10 1.88280 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A12 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000009 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-2.716333D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.874 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.874 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5972 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.874 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5973 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5973 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8764 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8764 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0224 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8762 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0226 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0226 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.394983 1.777318 -0.000026 2 1 0 -3.394912 0.021235 -1.013886 3 1 0 -3.394931 0.021249 1.013859 4 1 0 -1.056942 -0.343993 0.000011 5 1 0 -1.056982 1.082020 -0.823311 6 1 0 -1.056998 1.082032 0.823312 7 5 0 -3.090052 0.606612 -0.000015 8 7 0 -1.422335 0.606674 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027743 0.000000 3 H 2.027743 2.027744 0.000000 4 H 3.156960 2.574390 2.574390 0.000000 5 H 2.574390 2.574394 3.156966 1.646624 0.000000 6 H 2.574390 3.156966 2.574394 1.646624 1.646623 7 B 1.209767 1.209769 1.209769 2.244368 2.244372 8 N 2.293851 2.293854 2.293854 1.018469 1.018469 6 7 8 6 H 0.000000 7 B 2.244372 0.000000 8 N 1.018469 1.667718 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4935858 17.5067911 17.5067902 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78883 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 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04080 3.16380 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766686 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766686 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766686 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418938 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418938 -0.021357 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021357 0.418938 7 B 0.417381 0.417381 0.417381 -0.017554 -0.017553 -0.017553 8 N -0.027571 -0.027571 -0.027571 0.338533 0.338533 0.338533 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027571 3 H 0.417381 -0.027571 4 H -0.017554 0.338533 5 H -0.017553 0.338533 6 H -0.017553 0.338533 7 B 3.582087 0.182973 8 N 0.182973 6.475572 Mulliken atomic charges: 1 1 H -0.116949 2 H -0.116949 3 H -0.116949 4 H 0.302274 5 H 0.302274 6 H 0.302274 7 B 0.035457 8 N -0.591431 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315391 8 N 0.315391 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 457.4793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5646 Y= 0.0002 Z= 0.0001 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0749 YY= -15.5732 ZZ= -15.5735 XY= 3.3753 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3343 YY= 8.1673 ZZ= 8.1670 XY= 3.3753 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 199.8686 YYY= -29.9332 ZZZ= 0.0005 XYY= 43.6905 XXY= -24.3102 XXZ= 0.0005 XZZ= 41.6431 YZZ= -7.8558 YYZ= 0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -935.5381 YYYY= -72.5325 ZZZZ= -34.2846 XXXY= 121.2454 XXXZ= -0.0023 YYYX= 79.6702 YYYZ= 0.0004 ZZZX= -0.0016 ZZZY= 0.0003 XXYY= -145.3945 XXZZ= -130.6471 YYZZ= -15.2282 XXYZ= 0.0004 YYXZ= -0.0007 ZZXY= 22.6180 N-N= 4.044270002377D+01 E-N=-2.729731410714D+02 KE= 8.236809116441D+01 1|1|UNPC-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|JG1909|28-Feb-2013|0|| # opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity integral=gr id=ultrafine||NH3BH3 frequency and optimisation||0,1|H,-3.3949831261,1 .777318462,-0.0000264334|H,-3.3949120847,0.0212346626,-1.0138859656|H, -3.3949314263,0.0212493434,1.0138585269|H,-1.0569417821,-0.3439927178, 0.000011155|H,-1.0569819135,1.0820202381,-0.8233105822|H,-1.0569976365 ,1.0820320094,0.8233124885|B,-3.0900524781,0.6066123007,-0.0000150504| N,-1.4223345526,0.6066737016,0.0000008612||Version=EM64W-G09RevC.01|HF =-83.2246891|RMSD=9.387e-009|RMSF=1.148e-006|Dipole=2.1892763,0.000080 2,0.0000209|Quadrupole=-12.1441725,6.0721819,6.0719907,2.5094396,-0.00 01141,0.0000239|PG=C01 [X(B1H6N1)]||@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 14:17:29 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\jg1909\3rd Year\Computational Labs\3rdyearlab\NH3BH3\NH3BH3_frequency ann optimisation.chk --------------------------------- NH3BH3 frequency and optimisation --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-3.3949831261,1.777318462,-0.0000264334 H,0,-3.3949120847,0.0212346626,-1.0138859656 H,0,-3.3949314263,0.0212493434,1.0138585269 H,0,-1.0569417821,-0.3439927178,0.000011155 H,0,-1.0569819135,1.0820202381,-0.8233105822 H,0,-1.0569976365,1.0820320094,0.8233124885 B,0,-3.0900524781,0.6066123007,-0.0000150504 N,0,-1.4223345526,0.6066737016,0.0000008612 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.2098 calculate D2E/DX2 analytically ! ! R3 R(3,7) 1.2098 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.0185 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.0185 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.0185 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(1,7,2) 113.874 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 113.874 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 104.5972 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 113.874 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 104.5973 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 104.5973 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 107.8764 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 107.8764 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 111.0224 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 107.8762 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 111.0226 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 111.0226 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) -180.0 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -60.0 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 60.0 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -60.0 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 60.0 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) 60.0 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) -180.0 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) -60.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -3.394983 1.777318 -0.000026 2 1 0 -3.394912 0.021235 -1.013886 3 1 0 -3.394931 0.021249 1.013859 4 1 0 -1.056942 -0.343993 0.000011 5 1 0 -1.056982 1.082020 -0.823311 6 1 0 -1.056998 1.082032 0.823312 7 5 0 -3.090052 0.606612 -0.000015 8 7 0 -1.422335 0.606674 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027743 0.000000 3 H 2.027743 2.027744 0.000000 4 H 3.156960 2.574390 2.574390 0.000000 5 H 2.574390 2.574394 3.156966 1.646624 0.000000 6 H 2.574390 3.156966 2.574394 1.646624 1.646623 7 B 1.209767 1.209769 1.209769 2.244368 2.244372 8 N 2.293851 2.293854 2.293854 1.018469 1.018469 6 7 8 6 H 0.000000 7 B 2.244372 0.000000 8 N 1.018469 1.667718 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4935858 17.5067911 17.5067902 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427000238 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\jg1909\3rd Year\Computational Labs\3rdyearlab\NH3BH3\NH3BH3_frequency ann optimisation.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=2764848. SCF Done: E(RB3LYP) = -83.2246891063 A.U. after 1 cycles Convg = 0.4471D-08 -V/T = 2.0104 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=2498484. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 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 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.06D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.34D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. Inverted reduced A of dimension 124 with in-core refinement. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78883 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 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04080 3.16380 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766686 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766686 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766686 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418938 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418938 -0.021357 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021357 0.418938 7 B 0.417381 0.417381 0.417381 -0.017554 -0.017553 -0.017553 8 N -0.027571 -0.027571 -0.027571 0.338533 0.338533 0.338533 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027571 3 H 0.417381 -0.027571 4 H -0.017554 0.338533 5 H -0.017553 0.338533 6 H -0.017553 0.338533 7 B 3.582086 0.182973 8 N 0.182973 6.475573 Mulliken atomic charges: 1 1 H -0.116950 2 H -0.116950 3 H -0.116950 4 H 0.302274 5 H 0.302274 6 H 0.302274 7 B 0.035458 8 N -0.591432 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315391 8 N 0.315391 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235328 2 H -0.235331 3 H -0.235331 4 H 0.180657 5 H 0.180657 6 H 0.180657 7 B 0.527377 8 N -0.363359 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 B -0.178612 8 N 0.178612 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 457.4793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5646 Y= 0.0002 Z= 0.0001 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0749 YY= -15.5732 ZZ= -15.5735 XY= 3.3753 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3343 YY= 8.1673 ZZ= 8.1670 XY= 3.3753 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 199.8686 YYY= -29.9332 ZZZ= 0.0005 XYY= 43.6905 XXY= -24.3102 XXZ= 0.0005 XZZ= 41.6431 YZZ= -7.8558 YYZ= 0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -935.5382 YYYY= -72.5325 ZZZZ= -34.2846 XXXY= 121.2454 XXXZ= -0.0023 YYYX= 79.6702 YYYZ= 0.0004 ZZZX= -0.0016 ZZZY= 0.0003 XXYY= -145.3945 XXZZ= -130.6472 YYZZ= -15.2282 XXYZ= 0.0004 YYXZ= -0.0007 ZZXY= 22.6180 N-N= 4.044270002377D+01 E-N=-2.729731400866D+02 KE= 8.236809101421D+01 Exact polarizability: 22.944 0.000 24.101 0.000 0.000 24.102 Approx polarizability: 26.332 0.000 31.232 0.000 0.000 31.233 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 --- -3.2037 -2.9009 -0.0010 -0.0008 -0.0006 3.6115 Low frequencies --- 263.3430 632.9540 638.4329 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 -- 263.3430 632.9540 638.4329 Red. masses -- 1.0078 5.0023 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0132 3.5492 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.36 0.29 -0.03 0.00 0.46 0.11 0.00 2 1 0.00 -0.32 0.18 0.29 0.02 0.03 -0.23 0.14 -0.02 3 1 0.00 0.32 0.18 0.29 0.02 -0.03 -0.23 0.14 0.02 4 1 0.00 0.00 -0.45 -0.36 0.00 0.00 0.59 0.17 0.00 5 1 0.00 0.39 0.22 -0.36 0.00 0.00 -0.29 0.20 0.02 6 1 0.00 -0.39 0.22 -0.36 0.00 0.00 -0.29 0.20 -0.02 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.03 0.00 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.05 0.00 4 5 6 A A A Frequencies -- 638.4901 1069.1603 1069.1736 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5458 40.5043 40.5088 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.15 0.63 0.04 0.00 0.00 0.00 0.17 2 1 -0.40 -0.02 0.12 -0.31 0.14 -0.06 -0.54 -0.06 0.07 3 1 0.40 0.02 0.12 -0.31 0.14 0.06 0.55 0.06 0.07 4 1 0.00 0.00 0.21 -0.45 -0.07 0.00 0.00 0.00 -0.13 5 1 0.51 0.02 0.18 0.22 -0.11 -0.03 -0.39 -0.03 -0.08 6 1 -0.51 -0.02 0.18 0.22 -0.11 0.03 0.39 0.03 -0.08 7 5 0.00 0.00 -0.03 0.00 -0.14 0.00 0.00 0.00 -0.14 8 7 0.00 0.00 -0.05 0.00 0.11 0.00 0.00 0.00 0.11 7 8 9 A A A Frequencies -- 1196.1900 1203.5466 1203.5498 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9586 3.4679 3.4690 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.17 0.00 0.00 0.00 0.75 -0.28 -0.13 0.00 2 1 0.55 -0.09 -0.15 0.24 -0.38 0.09 0.14 0.53 -0.38 3 1 0.55 -0.09 0.15 -0.24 0.38 0.09 0.14 0.53 0.38 4 1 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 5 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.01 6 1 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.01 7 5 -0.11 0.00 0.00 0.00 0.00 -0.07 0.00 -0.07 0.00 8 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1328.7777 1676.0278 1676.0298 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6404 27.5649 27.5669 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 0.00 0.00 0.02 2 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 3 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 4 1 0.53 0.21 0.00 -0.29 -0.15 0.00 0.00 0.00 0.75 5 1 0.53 -0.11 0.18 0.14 0.52 0.39 -0.25 0.39 0.07 6 1 0.53 -0.11 -0.18 0.14 0.52 -0.39 0.25 -0.39 0.08 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 7 -0.11 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 2471.9758 2532.0639 2532.0961 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2217 4.2219 IR Inten -- 67.2009 231.2507 231.2404 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.56 0.00 0.00 0.00 -0.01 -0.22 0.78 0.00 2 1 -0.15 -0.28 -0.48 0.19 0.35 0.58 0.11 0.18 0.35 3 1 -0.15 -0.28 0.48 -0.19 -0.35 0.58 0.11 0.18 -0.35 4 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 6 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 7 5 0.04 0.00 0.00 0.00 0.00 -0.10 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 A A A Frequencies -- 3464.1112 3581.1595 3581.1701 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2520 8.2521 IR Inten -- 2.5117 27.9582 27.9587 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 0.00 0.00 0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 -0.18 0.55 0.00 -0.28 0.76 0.00 0.00 0.00 -0.02 5 1 -0.18 -0.27 0.47 0.14 0.18 -0.34 -0.25 -0.34 0.57 6 1 -0.18 -0.27 -0.47 0.14 0.18 0.34 0.25 0.34 0.57 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.04 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 -0.08 ------------------- - 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 -- 24.55645 103.08806 103.08807 X 1.00000 -0.00001 -0.00004 Y 0.00004 -0.00428 0.99999 Z 0.00001 0.99999 0.00428 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52713 0.84019 0.84019 Rotational constants (GHZ): 73.49359 17.50679 17.50679 Zero-point vibrational energy 183975.2 (Joules/Mol) 43.97113 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.89 910.68 918.56 918.64 1538.28 (Kelvin) 1538.30 1721.05 1731.63 1731.64 1911.81 2411.43 2411.43 3556.62 3643.07 3643.12 4984.08 5152.48 5152.50 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 46.384 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 3.113 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.379008D-21 -21.421352 -49.324485 Total V=0 0.645165D+11 10.809671 24.890187 Vib (Bot) 0.963313D-32 -32.016233 -73.720100 Vib (Bot) 1 0.736343D+00 -0.132920 -0.306060 Vib (V=0) 0.163980D+01 0.214790 0.494572 Vib (V=0) 1 0.139006D+01 0.143032 0.329344 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578279D+04 3.762138 8.662642 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000187 0.000001098 0.000000000 2 1 -0.000000418 -0.000000325 -0.000000820 3 1 -0.000000418 -0.000000325 0.000000819 4 1 0.000000679 -0.000000368 -0.000000001 5 1 0.000000810 -0.000000032 -0.000000205 6 1 0.000000809 -0.000000031 0.000000203 7 5 0.000002934 0.000000102 0.000000000 8 7 -0.000004208 -0.000000119 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004208 RMS 0.000001145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001910 RMS 0.000000585 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 --- 0.00171 0.03562 0.03562 0.04220 0.04220 Eigenvalues --- 0.08083 0.09029 0.09029 0.10269 0.15521 Eigenvalues --- 0.15521 0.19063 0.22180 0.22181 0.23118 Eigenvalues --- 0.44956 0.44957 0.45021 Angle between quadratic step and forces= 23.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R3 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15153 0.00000 0.00000 -0.00002 -0.00002 3.15151 A1 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A8 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A9 1.93771 0.00000 0.00000 0.00001 0.00001 1.93771 A10 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A11 1.93771 0.00000 0.00000 0.00001 0.00001 1.93772 A12 1.93771 0.00000 0.00000 0.00001 0.00001 1.93772 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000012 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-4.399721D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.874 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.874 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5972 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.874 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5973 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5973 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8764 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8764 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0224 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8762 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0226 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0226 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-271|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JG1909|28-Feb-2013|0|| #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ||NH3BH3 frequency and optimisation||0,1|H,-3.3949831261,1.777318462,- 0.0000264334|H,-3.3949120847,0.0212346626,-1.0138859656|H,-3.394931426 3,0.0212493434,1.0138585269|H,-1.0569417821,-0.3439927178,0.000011155| H,-1.0569819135,1.0820202381,-0.8233105822|H,-1.0569976365,1.082032009 4,0.8233124885|B,-3.0900524781,0.6066123007,-0.0000150504|N,-1.4223345 526,0.6066737016,0.0000008612||Version=EM64W-G09RevC.01|HF=-83.2246891 |RMSD=4.471e-009|RMSF=1.145e-006|ZeroPoint=0.0700725|Thermal=0.0739169 |Dipole=2.1892763,0.0000802,0.0000209|DipoleDeriv=-0.1963939,-0.013880 5,-0.0000008,0.0880347,-0.4050939,0.000003,-0.0000015,0.000002,-0.1044 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"THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 14:18:58 2013.