Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1660. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 28-Feb-2014 ****************************************** %chk=H:\Inorganic Computational\day 4\NH3BH3 freq.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine opt=vtight ------------------------------------------------------------------ 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=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//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- NH3BH3 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.09649 0.30699 0.89975 H -1.09649 0.62571 -0.71574 H -1.09649 -0.9327 -0.18401 H 1.24148 -0.37805 -1.108 H 1.24148 1.14858 0.2266 H 1.24148 -0.77053 0.8814 N -0.73112 0. 0. B 0.93658 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 estimate D2E/DX2 ! ! R2 R(2,7) 1.0185 estimate D2E/DX2 ! ! R3 R(3,7) 1.0185 estimate D2E/DX2 ! ! R4 R(4,8) 1.2098 estimate D2E/DX2 ! ! R5 R(5,8) 1.2098 estimate D2E/DX2 ! ! R6 R(6,8) 1.2098 estimate D2E/DX2 ! ! R7 R(7,8) 1.6677 estimate D2E/DX2 ! ! A1 A(1,7,2) 107.8759 estimate D2E/DX2 ! ! A2 A(1,7,3) 107.8759 estimate D2E/DX2 ! ! A3 A(1,7,8) 111.023 estimate D2E/DX2 ! ! A4 A(2,7,3) 107.8759 estimate D2E/DX2 ! ! A5 A(2,7,8) 111.023 estimate D2E/DX2 ! ! A6 A(3,7,8) 111.0229 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.8738 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.8739 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.5975 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.8739 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.5974 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.5974 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -180.0 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -180.0 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 180.0 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0 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 -1.096492 0.306994 0.899746 2 1 0 -1.096493 0.625705 -0.715737 3 1 0 -1.096491 -0.932700 -0.184008 4 1 0 1.241477 -0.378050 -1.107999 5 1 0 1.241476 1.148581 0.226598 6 1 0 1.241476 -0.770530 0.881400 7 7 0 -0.731124 0.000000 0.000000 8 5 0 0.936583 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646621 0.000000 3 H 1.646622 1.646621 0.000000 4 H 3.156964 2.574393 2.574391 0.000000 5 H 2.574391 2.574392 3.156963 2.027745 0.000000 6 H 2.574391 3.156963 2.574390 2.027745 2.027746 7 N 1.018470 1.018470 1.018470 2.293848 2.293847 8 B 2.244367 2.244367 2.244366 1.209770 1.209771 6 7 8 6 H 0.000000 7 N 2.293847 0.000000 8 B 1.209769 1.667707 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 0.696254 -0.822758 -0.971794 2 1 0 -0.940230 -0.662199 -0.885179 3 1 0 -0.007735 0.627159 -1.308699 4 1 0 -0.865733 0.984818 1.092012 5 1 0 0.001199 -0.800694 1.506896 6 1 0 1.149528 0.787097 0.985347 7 7 0 -0.055946 -0.190656 -0.703607 8 5 0 0.071668 0.244233 0.901333 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935880 17.5069292 17.5069276 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 40.4427669870 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246891148 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0104 ********************************************************************** 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 0.66859 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 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72451 2.90679 2.90679 3.04080 3.16379 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 0.418940 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418940 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418940 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 N 0.338532 0.338532 0.338532 -0.027571 -0.027571 -0.027571 8 B -0.017554 -0.017554 -0.017554 0.417381 0.417381 0.417381 7 8 1 H 0.338532 -0.017554 2 H 0.338532 -0.017554 3 H 0.338532 -0.017554 4 H -0.027571 0.417381 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475568 0.182975 8 B 0.182975 3.582087 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 N -0.591427 8 B 0.035457 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315394 8 B -0.315394 Electronic spatial extent (au): = 117.9161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4258 Y= -1.4511 Z= -5.3552 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5767 YY= -15.6099 ZZ= -16.0691 XY= -0.0107 XZ= -0.0394 YZ= -0.1343 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1752 YY= 0.1420 ZZ= -0.3172 XY= -0.0107 XZ= -0.0394 YZ= -0.1343 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2352 YYY= -4.8698 ZZZ= -18.1416 XYY= -0.1767 XXY= -3.5801 XXZ= -7.3379 XZZ= -0.2355 YZZ= -0.5721 YYZ= -7.8159 XYZ= 0.1194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.6525 YYYY= -39.9171 ZZZZ= -101.2873 XXXY= -0.5083 XXXZ= -2.5398 YYYX= -0.9338 YYYZ= -9.5891 ZZZX= -2.6099 ZZZY= -9.2216 XXYY= -11.9730 XXZZ= -23.0960 YYZZ= -23.0813 XXYZ= -2.3892 YYXZ= -1.0712 ZZXY= -0.2436 N-N= 4.044276698696D+01 E-N=-2.729732652107D+02 KE= 8.236808786369D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000205 -0.000000092 -0.000000751 2 1 -0.000000358 -0.000000302 -0.000000123 3 1 0.000000133 0.000000047 -0.000000293 4 1 0.000000115 -0.000000198 -0.000000052 5 1 0.000000055 -0.000000112 0.000000273 6 1 0.000000387 0.000000099 0.000000391 7 7 0.000000423 -0.000000047 0.000000966 8 5 -0.000000549 0.000000604 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000966 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000245 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 0.05428 0.05428 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19649 0.23966 0.23966 0.23966 Eigenvalues --- 0.44583 0.44583 0.44583 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000227 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 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A4 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A5 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A6 1.93772 0.00000 0.00000 0.00000 0.00000 1.93771 A7 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 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 1.04719 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 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.518533D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 107.8759 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8759 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.023 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8759 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.023 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0229 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8738 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8739 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5975 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8739 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5974 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5974 -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 -1.096492 0.306994 0.899746 2 1 0 -1.096493 0.625705 -0.715737 3 1 0 -1.096491 -0.932700 -0.184008 4 1 0 1.241477 -0.378050 -1.107999 5 1 0 1.241476 1.148581 0.226598 6 1 0 1.241476 -0.770530 0.881400 7 7 0 -0.731124 0.000000 0.000000 8 5 0 0.936583 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646621 0.000000 3 H 1.646622 1.646621 0.000000 4 H 3.156964 2.574393 2.574391 0.000000 5 H 2.574391 2.574392 3.156963 2.027745 0.000000 6 H 2.574391 3.156963 2.574390 2.027745 2.027746 7 N 1.018470 1.018470 1.018470 2.293848 2.293847 8 B 2.244367 2.244367 2.244366 1.209770 1.209771 6 7 8 6 H 0.000000 7 N 2.293847 0.000000 8 B 1.209769 1.667707 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096492 -0.539960 -0.782452 2 1 0 -1.096493 -0.407643 0.858845 3 1 0 -1.096491 0.947603 -0.076393 4 1 0 1.241477 0.664938 0.963556 5 1 0 1.241476 -1.166934 0.094075 6 1 0 1.241476 0.501996 -1.057631 7 7 0 -0.731124 0.000000 0.000000 8 5 0 0.936583 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935880 17.5069292 17.5069276 1|1| IMPERIAL COLLEGE-CHWS-147|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|KWL11|28- Feb-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine op t=vtight||NH3BH3 frequency||0,1|H,-1.096492,0.306994,0.899746|H,-1.096 493,0.625705,-0.715737|H,-1.096491,-0.9327,-0.184008|H,1.241477,-0.378 05,-1.107999|H,1.241476,1.148581,0.226598|H,1.241476,-0.77053,0.8814|N ,-0.731124,0.,0.|B,0.936583,0.,0.||Version=EM64W-G09RevD.01|State=1-A| HF=-83.2246891|RMSD=9.452e-009|RMSF=3.742e-007|Dipole=-2.1892915,-0.00 00012,0.0000009|Quadrupole=-0.2651964,0.1325981,0.1325983,-0.0000029,0 .0000013,0.|PG=C01 [X(B1H6N1)]||@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 28 20:55:57 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=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=1,140=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=1/1,2,10; 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; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Inorganic Computational\day 4\NH3BH3 freq.chk" ---------------- NH3BH3 frequency ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.096492,0.306994,0.899746 H,0,-1.096493,0.625705,-0.715737 H,0,-1.096491,-0.9327,-0.184008 H,0,1.241477,-0.37805,-1.107999 H,0,1.241476,1.148581,0.226598 H,0,1.241476,-0.77053,0.8814 N,0,-0.731124,0.,0. B,0,0.936583,0.,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.0185 calculate D2E/DX2 analytically ! ! R3 R(3,7) 1.0185 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.2098 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.2098 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.2098 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(1,7,2) 107.8759 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 107.8759 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 111.023 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 107.8759 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 111.023 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 111.0229 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 113.8738 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 113.8739 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 104.5975 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 113.8739 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 104.5974 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 104.5974 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 -1.096492 0.306994 0.899746 2 1 0 -1.096493 0.625705 -0.715737 3 1 0 -1.096491 -0.932700 -0.184008 4 1 0 1.241477 -0.378050 -1.107999 5 1 0 1.241476 1.148581 0.226598 6 1 0 1.241476 -0.770530 0.881400 7 7 0 -0.731124 0.000000 0.000000 8 5 0 0.936583 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646621 0.000000 3 H 1.646622 1.646621 0.000000 4 H 3.156964 2.574393 2.574391 0.000000 5 H 2.574391 2.574392 3.156963 2.027745 0.000000 6 H 2.574391 3.156963 2.574390 2.027745 2.027746 7 N 1.018470 1.018470 1.018470 2.293848 2.293847 8 B 2.244367 2.244367 2.244366 1.209770 1.209771 6 7 8 6 H 0.000000 7 N 2.293847 0.000000 8 B 1.209769 1.667707 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096492 -0.539960 -0.782452 2 1 0 -1.096493 -0.407643 0.858845 3 1 0 -1.096491 0.947603 -0.076393 4 1 0 1.241477 0.664938 0.963556 5 1 0 1.241476 -1.166934 0.094075 6 1 0 1.241476 0.501996 -1.057631 7 7 0 -0.731124 0.000000 0.000000 8 5 0 0.936583 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935880 17.5069292 17.5069276 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 40.4427669870 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 Initial guess from the checkpoint file: "H:\Inorganic Computational\day 4\NH3BH3 freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.727250 -0.096786 -0.673576 0.089643 Ang= -86.69 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890999 A.U. after 2 cycles NFock= 2 Conv=0.36D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.19D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.23D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.01D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 4.52D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 9.88D-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 0.66859 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 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72451 2.90679 2.90679 3.04080 3.16379 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 0.418940 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418940 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418940 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766688 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766688 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 N 0.338532 0.338532 0.338532 -0.027571 -0.027571 -0.027571 8 B -0.017554 -0.017554 -0.017554 0.417381 0.417381 0.417381 7 8 1 H 0.338532 -0.017554 2 H 0.338532 -0.017554 3 H 0.338532 -0.017554 4 H -0.027571 0.417381 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475568 0.182976 8 B 0.182976 3.582086 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116950 5 H -0.116951 6 H -0.116950 7 N -0.591427 8 B 0.035457 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315394 8 B -0.315394 APT charges: 1 1 H 0.180655 2 H 0.180655 3 H 0.180655 4 H -0.235333 5 H -0.235330 6 H -0.235329 7 N -0.363347 8 B 0.527374 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178618 8 B -0.178618 Electronic spatial extent (au): = 117.9161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= 0.0000 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1086 YY= -15.5735 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3567 YY= 0.1783 ZZ= 0.1784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3852 YYY= 1.5454 ZZZ= 0.3804 XYY= -8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1062 YZZ= -1.5454 YYZ= -0.3804 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6760 YYYY= -34.2847 ZZZZ= -34.2847 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.7610 YYYZ= 0.0000 ZZZX= -0.1873 ZZZY= 0.0000 XXYY= -23.5139 XXZZ= -23.5139 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= 0.1873 ZZXY= 0.7610 N-N= 4.044276698696D+01 E-N=-2.729732662480D+02 KE= 8.236808826842D+01 Exact polarizability: 22.944 0.000 24.102 0.000 0.000 24.102 Approx polarizability: 26.332 0.000 31.233 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 --- -3.2194 0.0015 0.0018 0.0018 2.5364 4.9618 Low frequencies --- 263.4539 632.9781 638.4414 Diagonal vibrational polarizability: 5.0237712 2.5456136 2.5455530 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 -- 263.4539 632.9781 638.4414 Red. masses -- 1.0078 5.0021 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0105 3.5470 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.37 -0.25 0.36 0.00 0.00 -0.46 0.19 0.04 2 1 0.00 -0.40 -0.19 0.36 0.00 0.00 -0.08 0.20 0.07 3 1 0.00 0.04 0.45 0.36 0.00 0.00 0.54 0.17 0.07 4 1 0.00 0.30 -0.21 -0.29 -0.02 -0.03 -0.36 0.13 0.02 5 1 0.00 0.03 0.36 -0.29 0.03 0.00 0.42 0.10 0.05 6 1 0.00 -0.33 -0.16 -0.29 -0.01 0.03 -0.06 0.14 0.05 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.04 -0.01 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.03 -0.01 4 5 6 A A A Frequencies -- 638.5023 1069.1631 1069.1824 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2511 0.8989 0.8989 IR Inten -- 3.5464 40.5060 40.5096 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 -0.08 0.18 -0.43 0.07 0.03 0.13 0.09 -0.09 2 1 0.58 -0.05 0.17 0.10 0.11 0.07 -0.44 0.05 -0.05 3 1 -0.22 -0.05 0.20 0.33 0.06 0.08 0.30 0.04 -0.10 4 1 -0.28 -0.06 0.12 0.60 -0.06 0.00 -0.19 -0.13 0.10 5 1 -0.17 -0.03 0.15 -0.46 -0.04 -0.11 -0.43 -0.02 0.13 6 1 0.45 -0.03 0.11 -0.14 -0.14 -0.08 0.61 -0.05 0.02 7 7 0.00 0.01 -0.04 0.00 -0.08 -0.06 0.00 -0.06 0.08 8 5 0.00 0.01 -0.03 0.00 0.11 0.08 0.00 0.08 -0.11 7 8 9 A A A Frequencies -- 1196.1879 1203.5266 1203.5736 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9688 3.4697 3.4688 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 0.00 2 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 -0.01 3 1 -0.02 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 4 1 0.55 -0.10 -0.14 -0.07 0.62 -0.38 0.27 0.09 -0.22 5 1 0.55 0.17 -0.01 -0.20 -0.14 -0.52 -0.20 -0.05 0.54 6 1 0.55 -0.07 0.16 0.27 0.12 0.20 -0.07 0.67 0.28 7 7 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 8 5 -0.11 0.00 0.00 0.00 -0.05 0.05 0.00 -0.05 -0.05 10 11 12 A A A Frequencies -- 1328.8150 1676.0425 1676.0595 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7471 IR Inten -- 113.6227 27.5645 27.5672 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 -0.12 -0.17 -0.13 0.58 -0.32 0.25 0.22 -0.31 2 1 0.53 -0.09 0.19 0.29 -0.04 0.14 -0.01 0.68 0.32 3 1 0.53 0.21 -0.02 -0.15 -0.13 -0.63 -0.24 -0.09 0.40 4 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 5 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 7 7 -0.11 0.00 0.00 0.00 -0.03 0.05 0.00 -0.05 -0.03 8 5 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 2471.9757 2532.0663 2532.0864 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.2037 231.2467 231.2467 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 2 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 -0.15 -0.32 -0.46 0.15 0.30 0.46 -0.15 -0.32 -0.45 5 1 -0.15 0.56 -0.04 -0.21 0.75 -0.06 -0.05 0.20 0.00 6 1 -0.15 -0.24 0.50 0.06 0.07 -0.19 0.21 0.33 -0.68 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.04 0.00 0.00 0.00 -0.10 -0.02 0.00 -0.02 0.10 16 17 18 A A A Frequencies -- 3464.0954 3581.1340 3581.1559 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2520 IR Inten -- 2.5114 27.9567 27.9574 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.31 -0.45 0.28 0.43 0.62 0.04 0.07 0.07 2 1 -0.18 -0.24 0.50 -0.11 -0.14 0.26 -0.26 -0.30 0.64 3 1 -0.18 0.55 -0.04 -0.17 0.46 -0.05 0.22 -0.60 0.04 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 7 0.04 0.00 0.00 0.00 -0.05 -0.06 0.00 0.06 -0.05 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 -- 24.55644 103.08725 103.08726 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52713 0.84020 0.84020 Rotational constants (GHZ): 73.49359 17.50693 17.50693 Zero-point vibrational energy 183976.3 (Joules/Mol) 43.97140 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.05 910.71 918.57 918.66 1538.29 (Kelvin) 1538.31 1721.05 1731.60 1731.67 1911.87 2411.45 2411.47 3556.62 3643.07 3643.10 4984.05 5152.45 5152.48 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 0.378750D-21 -21.421648 -49.325167 Total V=0 0.645018D+11 10.809572 24.889959 Vib (Bot) 0.962664D-32 -32.016525 -73.720774 Vib (Bot) 1 0.735992D+00 -0.133127 -0.306536 Vib (V=0) 0.163944D+01 0.214695 0.494353 Vib (V=0) 1 0.138977D+01 0.142942 0.329136 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578275D+04 3.762134 8.662634 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000116 -0.000000178 -0.000000159 2 1 -0.000000215 -0.000000038 -0.000000030 3 1 0.000000193 0.000000362 0.000000063 4 1 0.000000030 0.000000109 0.000000136 5 1 -0.000000221 -0.000000169 -0.000000004 6 1 0.000000107 -0.000000174 0.000000144 7 7 -0.000000369 -0.000000418 -0.000000045 8 5 0.000000360 0.000000506 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000506 RMS 0.000000221 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000469 RMS 0.000000151 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 --- 0.00172 0.03562 0.03562 0.04219 0.04220 Eigenvalues --- 0.08084 0.09029 0.09029 0.10270 0.15520 Eigenvalues --- 0.15521 0.19063 0.22180 0.22181 0.23118 Eigenvalues --- 0.44956 0.44956 0.45021 Angle between quadratic step and forces= 53.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000198 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 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93772 0.00000 0.00000 0.00000 0.00000 1.93771 A4 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A5 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A6 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A7 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98747 0.00000 0.00000 0.00000 0.00000 1.98748 A11 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 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 -1.04719 Item Value Threshold Converged? 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(ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 28 20:56:43 2014.