Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3940. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\sm7411\Desktop\3rdyearlab\24thJan\SM_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 0.51058 0.80193 H -1.09649 0.4392 -0.84314 H -1.09649 -0.94978 0.04121 H 1.24148 -0.62876 -0.98754 H 1.24148 1.16962 -0.05075 H 1.24148 -0.54086 1.0383 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) 107.8758 estimate D2E/DX2 ! ! A2 A(1,7,3) 107.8758 estimate D2E/DX2 ! ! A3 A(1,7,8) 111.0231 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) 113.8739 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.8738 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.5974 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.8738 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.5975 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.5975 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9997 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0002 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9998 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0002 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9998 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9998 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9998 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9998 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 -1.096494 0.510581 0.801931 2 1 0 -1.096492 0.439202 -0.843142 3 1 0 -1.096491 -0.949784 0.041211 4 1 0 1.241476 -0.628764 -0.987542 5 1 0 1.241477 1.169619 -0.050754 6 1 0 1.241478 -0.540855 1.038295 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 1.646621 1.646621 0.000000 4 H 3.156964 2.574393 2.574389 0.000000 5 H 2.574395 2.574391 3.156964 2.027746 0.000000 6 H 2.574393 3.156964 2.574393 2.027743 2.027745 7 N 1.018470 1.018470 1.018470 2.293847 2.293848 8 B 2.244368 2.244366 2.244366 1.209770 1.209771 6 7 8 6 H 0.000000 7 N 2.293848 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 -0.750313 0.661850 -1.051223 2 1 0 0.883430 0.456399 -1.057040 3 1 0 -0.111185 -0.850997 -1.170266 4 1 0 0.924702 -0.806205 1.186089 5 1 0 0.137649 1.056806 1.332690 6 1 0 -1.087182 -0.553192 1.193257 7 7 0 0.004875 0.059400 -0.728691 8 5 0 -0.006245 -0.076092 0.933466 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936302 17.5069272 17.5069234 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 40.4427681707 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) = -83.2246891151 A.U. after 10 cycles NFock= 10 Conv=0.90D-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 -- 2.18108 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 0.766686 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 -0.591428 8 B 0.035456 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= 0.0371 Y= 0.4521 Z= -5.5461 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5771 ZZ= -16.1050 XY= -0.0003 XZ= 0.0036 YZ= 0.0433 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1783 YY= 0.1748 ZZ= -0.3531 XY= -0.0003 XZ= 0.0036 YZ= 0.0433 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7449 YYY= 0.5072 ZZZ= -18.3641 XYY= -0.5268 XXY= 2.1343 XXZ= -7.9547 XZZ= 0.0125 YZZ= 0.1694 YYZ= -8.1635 XYZ= -0.0342 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2802 YYYY= -34.9979 ZZZZ= -106.1941 XXXY= 0.0182 XXXZ= -0.0439 YYYX= -0.0941 YYYZ= 3.6402 ZZZX= 0.2434 ZZZY= 2.9411 XXYY= -11.3943 XXZZ= -23.5561 YYZZ= -23.3924 XXYZ= 0.2591 YYXZ= 0.3618 ZZXY= 0.0302 N-N= 4.044276817071D+01 E-N=-2.729732682442D+02 KE= 8.236808882251D+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 -0.000000083 -0.000000045 -0.000000165 2 1 -0.000000232 -0.000000117 -0.000000094 3 1 -0.000000394 0.000000222 -0.000000314 4 1 0.000000028 -0.000000031 -0.000000342 5 1 0.000000451 -0.000000220 0.000000179 6 1 0.000000280 -0.000000109 0.000000401 7 7 0.000000997 -0.000000102 0.000000582 8 5 -0.000001047 0.000000403 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001047 RMS 0.000000394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000697 RMS 0.000000249 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)= 0.00000294 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 2.28614 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 1.93772 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 1.98747 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 0.00001 0.00001 -3.14159 D2 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04720 D3 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04720 D5 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D6 3.14159 0.00000 0.00000 0.00001 0.00001 -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 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.736269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096496 0.510583 0.801929 2 1 0 -1.096493 0.439198 -0.843143 3 1 0 -1.096493 -0.949784 0.041212 4 1 0 1.241475 -0.628761 -0.987544 5 1 0 1.241481 1.169618 -0.050751 6 1 0 1.241480 -0.540856 1.038295 7 7 0 -0.731124 0.000000 0.000001 8 5 0 0.936582 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646620 0.000000 3 H 1.646621 1.646619 0.000000 4 H 3.156965 2.574390 2.574391 0.000000 5 H 2.574398 2.574396 3.156967 2.027745 0.000000 6 H 2.574397 3.156965 2.574395 2.027745 2.027743 7 N 1.018470 1.018470 1.018470 2.293846 2.293851 8 B 2.244369 2.244366 2.244367 1.209770 1.209770 6 7 8 6 H 0.000000 7 N 2.293850 0.000000 8 B 1.209770 1.667706 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 1.096495 0.947857 -0.073164 2 1 0 1.096492 -0.410567 0.857450 3 1 0 1.096493 -0.537291 -0.784285 4 1 0 -1.241474 -1.167248 0.090099 5 1 0 -1.241482 0.661652 0.965815 6 1 0 -1.241480 0.505594 -1.055915 7 7 0 0.731124 0.000001 0.000000 8 5 0 -0.936582 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936715 17.5069261 17.5069214 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 40.4427672087 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: "\\ic.ac.uk\homes\sm7411\Desktop\3rdyearlab\24thJan\SM_NH3BH3_Freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.658343 -0.264422 0.630465 0.314928 Ang= -97.65 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) = -83.2246891012 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0104 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 0.000000390 -0.000000080 -0.000000112 2 1 -0.000000081 0.000000204 0.000000010 3 1 0.000000195 -0.000000325 0.000000249 4 1 -0.000000297 0.000000062 0.000000079 5 1 -0.000000338 -0.000000215 -0.000000158 6 1 -0.000000245 -0.000000040 0.000000021 7 7 -0.000000605 0.000000586 0.000000056 8 5 0.000000981 -0.000000192 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000981 RMS 0.000000323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000231 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.39D-08 DEPred=-5.74D-12 R=-2.42D+03 Trust test=-2.42D+03 RLast= 1.66D-05 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00233 0.05382 0.05672 0.06468 0.06605 Eigenvalues --- 0.14549 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19449 0.22531 0.23082 0.23966 0.30656 Eigenvalues --- 0.44442 0.44583 0.46824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.54278542D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.59418 0.40582 Iteration 1 RMS(Cart)= 0.00000125 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 1.93772 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 1.93772 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 1.98747 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 1.04720 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 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.265855D-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) 107.8758 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8758 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0232 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8757 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.023 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.023 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8738 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8738 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5974 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8737 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5977 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5976 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0001 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9999 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0001 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9999 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0001 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0001 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9999 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096496 0.510583 0.801929 2 1 0 -1.096493 0.439198 -0.843143 3 1 0 -1.096493 -0.949784 0.041212 4 1 0 1.241475 -0.628761 -0.987544 5 1 0 1.241481 1.169618 -0.050751 6 1 0 1.241480 -0.540856 1.038295 7 7 0 -0.731124 0.000000 0.000001 8 5 0 0.936582 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646620 0.000000 3 H 1.646621 1.646619 0.000000 4 H 3.156965 2.574390 2.574391 0.000000 5 H 2.574398 2.574396 3.156967 2.027745 0.000000 6 H 2.574397 3.156965 2.574395 2.027745 2.027743 7 N 1.018470 1.018470 1.018470 2.293846 2.293851 8 B 2.244369 2.244366 2.244367 1.209770 1.209770 6 7 8 6 H 0.000000 7 N 2.293850 0.000000 8 B 1.209770 1.667706 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 1.096495 0.947857 -0.073164 2 1 0 1.096492 -0.410567 0.857450 3 1 0 1.096493 -0.537291 -0.784285 4 1 0 -1.241474 -1.167248 0.090099 5 1 0 -1.241482 0.661652 0.965815 6 1 0 -1.241480 0.505594 -1.055915 7 7 0 0.731124 0.000001 0.000000 8 5 0 -0.936582 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936715 17.5069261 17.5069214 ********************************************************************** 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 -- 2.18108 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44336 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 0.766687 -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 0.417380 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 0.417380 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475567 0.182976 8 B 0.182976 3.582087 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116951 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): = 117.9162 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= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3852 YYY= 1.5492 ZZZ= 0.3646 XYY= 8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1062 YZZ= -1.5492 YYZ= -0.3645 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= 0.7629 YYYZ= 0.0000 ZZZX= 0.1795 ZZZY= 0.0000 XXYY= -23.5139 XXZZ= -23.5140 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= -0.1795 ZZXY= -0.7629 N-N= 4.044276720867D+01 E-N=-2.729732640728D+02 KE= 8.236808787246D+01 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|SM7411|24 -Jan-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine o pt=vtight||NH3BH3 Frequency||0,1|H,-1.0964955945,0.5105828399,0.801929 2173|H,-1.0964926705,0.4391981081,-0.8431430858|H,-1.0964927157,-0.949 7835369,0.0412124186|H,1.2414749894,-0.6287614808,-0.9875438502|H,1.24 14805197,1.1696184784,-0.0507513637|H,1.2414800603,-0.5408557055,1.038 294871|N,-0.731123907,-0.0000003206,0.0000005839|B,0.9365823183,0.0000 006174,0.0000002089||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246891 |RMSD=5.053e-009|RMSF=3.229e-007|Dipole=-2.1892971,-0.000001,-0.000000 2|Quadrupole=-0.2651871,0.1325936,0.1325935,0.0000003,0.0000014,0.0000 016|PG=C01 [X(B1H6N1)]||@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 14:10:18 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: "\\ic.ac.uk\homes\sm7411\Desktop\3rdyearlab\24thJan\SM_NH3BH3_Freq.chk" ---------------- NH3BH3 Frequency ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.0964955945,0.5105828399,0.8019292173 H,0,-1.0964926705,0.4391981081,-0.8431430858 H,0,-1.0964927157,-0.9497835369,0.0412124186 H,0,1.2414749894,-0.6287614808,-0.9875438502 H,0,1.2414805197,1.1696184784,-0.0507513637 H,0,1.2414800603,-0.5408557055,1.038294871 N,0,-0.731123907,-0.0000003206,0.0000005839 B,0,0.9365823183,0.0000006174,0.0000002089 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) 107.8758 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 107.8758 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 111.0232 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 107.8757 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 111.023 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 111.023 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 113.8738 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 113.8738 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 104.5974 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 113.8737 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 104.5977 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 104.5976 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) -179.9999 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -59.9999 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 60.0001 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -59.9999 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 60.0001 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) 59.9999 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) 180.0 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) -60.0001 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 -1.096496 0.510583 0.801929 2 1 0 -1.096493 0.439198 -0.843143 3 1 0 -1.096493 -0.949784 0.041212 4 1 0 1.241475 -0.628761 -0.987544 5 1 0 1.241481 1.169618 -0.050751 6 1 0 1.241480 -0.540856 1.038295 7 7 0 -0.731124 0.000000 0.000001 8 5 0 0.936582 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646620 0.000000 3 H 1.646621 1.646619 0.000000 4 H 3.156965 2.574390 2.574391 0.000000 5 H 2.574398 2.574396 3.156967 2.027745 0.000000 6 H 2.574397 3.156965 2.574395 2.027745 2.027743 7 N 1.018470 1.018470 1.018470 2.293846 2.293851 8 B 2.244369 2.244366 2.244367 1.209770 1.209770 6 7 8 6 H 0.000000 7 N 2.293850 0.000000 8 B 1.209770 1.667706 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 1.096495 0.947857 -0.073164 2 1 0 1.096492 -0.410567 0.857450 3 1 0 1.096493 -0.537291 -0.784285 4 1 0 -1.241474 -1.167248 0.090099 5 1 0 -1.241482 0.661652 0.965815 6 1 0 -1.241480 0.505594 -1.055915 7 7 0 0.731124 0.000001 0.000000 8 5 0 -0.936582 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936715 17.5069261 17.5069214 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 40.4427672087 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: "\\ic.ac.uk\homes\sm7411\Desktop\3rdyearlab\24thJan\SM_NH3BH3_Freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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) = -83.2246891012 A.U. after 1 cycles NFock= 1 Conv=0.22D-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 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.05D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.46D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.35D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 3.11D-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 -- 2.18108 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44336 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 0.766687 -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 0.417380 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 0.417380 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475567 0.182976 8 B 0.182976 3.582087 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116951 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 APT charges: 1 1 H 0.180654 2 H 0.180655 3 H 0.180655 4 H -0.235330 5 H -0.235333 6 H -0.235329 7 N -0.363345 8 B 0.527373 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178619 8 B -0.178619 Electronic spatial extent (au): = 117.9162 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= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3852 YYY= 1.5492 ZZZ= 0.3646 XYY= 8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1062 YZZ= -1.5492 YYZ= -0.3646 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= 0.7629 YYYZ= 0.0000 ZZZX= 0.1795 ZZZY= 0.0000 XXYY= -23.5139 XXZZ= -23.5139 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= -0.1795 ZZXY= -0.7629 N-N= 4.044276720867D+01 E-N=-2.729732652443D+02 KE= 8.236808830374D+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 --- -3.2878 -0.0004 0.0009 0.0010 2.6428 4.8530 Low frequencies --- 263.4457 632.9789 638.4396 Diagonal vibrational polarizability: 5.0237158 2.5456210 2.5455659 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 -- 263.4457 632.9789 638.4396 Red. masses -- 1.0078 5.0020 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0102 3.5472 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.03 -0.45 0.36 0.00 0.00 0.54 -0.17 -0.07 2 1 0.00 0.40 0.19 0.36 0.00 0.00 -0.06 -0.20 -0.07 3 1 0.00 -0.37 0.25 0.36 0.00 0.00 -0.47 -0.18 -0.04 4 1 0.00 -0.03 -0.36 -0.29 -0.03 0.00 0.42 -0.10 -0.05 5 1 0.00 -0.30 0.21 -0.29 0.02 0.03 -0.37 -0.12 -0.02 6 1 0.00 0.33 0.16 -0.29 0.01 -0.03 -0.05 -0.14 -0.06 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.04 0.02 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 -- 638.5039 1069.1621 1069.1827 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2511 0.8989 0.8989 IR Inten -- 3.5465 40.5058 40.5096 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 0.05 -0.20 0.32 -0.06 -0.08 0.31 -0.04 0.10 2 1 0.58 0.05 -0.17 0.11 -0.11 -0.07 -0.43 -0.06 0.05 3 1 -0.35 0.08 -0.18 -0.43 -0.07 -0.03 0.13 -0.09 0.09 4 1 -0.18 0.03 -0.14 -0.46 0.04 0.11 -0.43 0.02 -0.12 5 1 -0.27 0.07 -0.12 0.60 0.06 0.00 -0.18 0.13 -0.10 6 1 0.46 0.03 -0.10 -0.15 0.14 0.08 0.61 0.05 -0.02 7 7 0.00 -0.02 0.04 0.00 0.08 0.07 0.00 0.07 -0.08 8 5 0.00 -0.01 0.03 0.00 -0.10 -0.09 0.00 -0.09 0.10 7 8 9 A A A Frequencies -- 1196.1884 1203.5271 1203.5747 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9676 3.4696 3.4688 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 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 0.01 -0.01 0.02 0.00 0.00 4 1 0.55 -0.17 0.01 -0.20 0.13 0.53 0.20 -0.05 0.53 5 1 0.55 0.10 0.14 -0.08 -0.62 0.38 -0.27 0.09 -0.22 6 1 0.55 0.07 -0.16 0.27 -0.11 -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 -0.06 0.00 -0.06 -0.05 10 11 12 A A A Frequencies -- 1328.8175 1676.0427 1676.0590 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7471 IR Inten -- 113.6225 27.5646 27.5671 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 -0.21 0.02 -0.14 0.12 0.65 0.25 -0.10 0.36 2 1 0.53 0.09 -0.19 0.29 0.09 -0.12 -0.01 0.67 0.33 3 1 0.53 0.12 0.17 -0.15 -0.57 0.29 -0.24 0.25 -0.33 4 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 5 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 -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 0.02 -0.06 0.00 -0.06 -0.02 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 -- 2471.9741 2532.0660 2532.0817 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.2040 231.2461 231.2469 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 0.00 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 0.01 4 1 0.15 0.56 -0.04 0.21 0.76 -0.06 0.05 0.18 0.00 5 1 0.15 -0.32 -0.46 -0.15 0.29 0.45 0.16 -0.33 -0.47 6 1 0.15 -0.24 0.50 -0.06 0.09 -0.21 -0.21 0.33 -0.67 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 -- 3464.0990 3581.1391 3581.1554 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2520 IR Inten -- 2.5114 27.9565 27.9571 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.55 -0.04 0.18 0.47 -0.05 -0.22 -0.60 0.04 2 1 0.18 -0.24 0.49 0.10 -0.13 0.25 0.26 -0.30 0.64 3 1 0.18 -0.31 -0.45 -0.28 0.42 0.62 -0.04 0.08 0.08 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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 -- 24.55642 103.08727 103.08730 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) 3.52714 0.84020 0.84020 Rotational constants (GHZ): 73.49367 17.50693 17.50692 Zero-point vibrational energy 183976.3 (Joules/Mol) 43.97139 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.04 910.71 918.57 918.66 1538.28 (Kelvin) 1538.31 1721.05 1731.60 1731.67 1911.87 2411.45 2411.47 3556.61 3643.07 3643.10 4984.06 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 0.378758D-21 -21.421639 -49.325146 Total V=0 0.645028D+11 10.809579 24.889974 Vib (Bot) 0.962684D-32 -32.016516 -73.720753 Vib (Bot) 1 0.736018D+00 -0.133112 -0.306501 Vib (V=0) 0.163946D+01 0.214701 0.494368 Vib (V=0) 1 0.138979D+01 0.142949 0.329151 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578274D+04 3.762134 8.662634 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000397 -0.000000083 -0.000000122 2 1 -0.000000084 0.000000210 -0.000000002 3 1 0.000000200 -0.000000323 0.000000248 4 1 -0.000000294 0.000000054 0.000000066 5 1 -0.000000334 -0.000000201 -0.000000158 6 1 -0.000000244 -0.000000038 0.000000015 7 7 -0.000000607 0.000000583 0.000000079 8 5 0.000000966 -0.000000201 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000966 RMS 0.000000321 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000514 RMS 0.000000230 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= 53.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000369 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 1.93772 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 1.98748 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 -0.00001 -0.00001 3.14159 D2 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04720 D3 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04719 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 -0.00001 -0.00001 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 0.000009 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.814372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-133|Freq|RB3LYP|6-31G(d,p)|B1H6N1|SM7411|24 -Jan-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||NH3BH3 Frequency||0,1|H,-1.0964955945,0.5105828399,0.80 19292173|H,-1.0964926705,0.4391981081,-0.8431430858|H,-1.0964927157,-0 .9497835369,0.0412124186|H,1.2414749894,-0.6287614808,-0.9875438502|H, 1.2414805197,1.1696184784,-0.0507513637|H,1.2414800603,-0.5408557055,1 .038294871|N,-0.731123907,-0.0000003206,0.0000005839|B,0.9365823183,0. 0000006174,0.0000002089||Version=EM64W-G09RevD.01|State=1-A|HF=-83.224 6891|RMSD=2.207e-009|RMSF=3.209e-007|ZeroPoint=0.0700729|Thermal=0.073 9172|Dipole=-2.1892972,-0.0000011,0.0000001|DipoleDeriv=0.1661573,0.03 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THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 14:11:05 2014.