Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4676. 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 03-May-2018 ****************************************** %chk=H:\.Year 2\Inorganic Lab 052018\BD316_BH3NH3_OPT6312.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-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=10,14=-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=10,14=-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; ----------- H3BNH3 631G ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.61189 0. 0. H 1.1655 0.84385 0. H 1.16549 -0.84386 -0.00001 B -0.77909 0. 0. H -1.3594 1.0453 0. H -1.35939 -1.04531 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0092 estimate D2E/DX2 ! ! R2 R(1,3) 1.0092 estimate D2E/DX2 ! ! R3 R(1,4) 1.391 estimate D2E/DX2 ! ! R4 R(4,5) 1.1956 estimate D2E/DX2 ! ! R5 R(4,6) 1.1956 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.4672 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.2668 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.266 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.0369 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.0364 estimate D2E/DX2 ! ! A6 A(5,4,6) 121.9267 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.0004 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9999 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9994 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0009 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.611894 0.000001 0.000002 2 1 0 1.165500 0.843853 -0.000002 3 1 0 1.165491 -0.843858 -0.000006 4 5 0 -0.779093 0.000000 -0.000001 5 1 0 -1.359397 1.045305 -0.000001 6 1 0 -1.359385 -1.045311 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009240 0.000000 3 H 1.009241 1.687711 0.000000 4 B 1.390987 2.119795 2.119788 0.000000 5 H 2.231289 2.532921 3.153410 1.195582 0.000000 6 H 2.231282 3.153408 2.532900 1.195581 2.090616 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 7 0 0.611894 -0.000001 -0.000002 2 1 0 1.165500 -0.843853 0.000002 3 1 0 1.165491 0.843858 0.000006 4 5 0 -0.779093 0.000000 0.000001 5 1 0 -1.359397 -1.045306 0.000001 6 1 0 -1.359385 1.045310 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 138.9256313 27.4919947 22.9503498 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2186784933 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 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=1711816. 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) = -82.0482270122 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33553 -6.73095 -0.86461 -0.51846 -0.50843 Alpha occ. eigenvalues -- -0.38463 -0.31250 -0.29490 Alpha virt. eigenvalues -- 0.02380 0.08085 0.13556 0.19471 0.24203 Alpha virt. eigenvalues -- 0.25212 0.43850 0.45919 0.47364 0.57248 Alpha virt. eigenvalues -- 0.73086 0.73971 0.82082 0.86360 0.91890 Alpha virt. eigenvalues -- 0.93548 1.15574 1.17406 1.18101 1.22132 Alpha virt. eigenvalues -- 1.47309 1.58865 1.69783 1.73308 2.02743 Alpha virt. eigenvalues -- 2.07474 2.15780 2.25694 2.30253 2.39128 Alpha virt. eigenvalues -- 2.40790 2.56342 2.61531 2.65152 2.66449 Alpha virt. eigenvalues -- 2.94305 3.12160 3.23090 3.26902 3.62442 Alpha virt. eigenvalues -- 3.66314 4.10075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.363472 0.356486 0.356486 0.515412 -0.027173 -0.027174 2 H 0.356486 0.450453 -0.031441 -0.034945 -0.004180 0.003633 3 H 0.356486 -0.031441 0.450453 -0.034945 0.003633 -0.004180 4 B 0.515412 -0.034945 -0.034945 3.559546 0.414347 0.414347 5 H -0.027173 -0.004180 0.003633 0.414347 0.715416 -0.027683 6 H -0.027174 0.003633 -0.004180 0.414347 -0.027683 0.715417 Mulliken charges: 1 1 N -0.537508 2 H 0.259995 3 H 0.259995 4 B 0.166239 5 H -0.074360 6 H -0.074360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.017519 4 B 0.017519 Electronic spatial extent (au): = 85.7635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1072 Y= 0.0000 Z= 0.0000 Tot= 2.1072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8441 YY= -12.8463 ZZ= -14.3599 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5060 YY= 0.5038 ZZ= -1.0098 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.5899 YYY= 0.0000 ZZZ= 0.0000 XYY= 5.7760 XXY= 0.0000 XXZ= 0.0000 XZZ= 1.2866 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -76.8729 YYYY= -30.7953 ZZZZ= -14.1356 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.5545 XXZZ= -15.4234 YYZZ= -8.0035 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.221867849333D+01 E-N=-2.545957135851D+02 KE= 8.123166699516D+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 7 0.000000876 -0.000000902 -0.000000478 2 1 -0.000000929 -0.000000125 0.000000012 3 1 -0.000000917 0.000001030 0.000000246 4 5 0.000001388 0.000000122 0.000000501 5 1 0.000000072 -0.000000698 -0.000000046 6 1 -0.000000490 0.000000573 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001364 RMS 0.000000637 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46100 R2 0.00000 0.46100 R3 0.00000 0.00000 0.47147 R4 0.00000 0.00000 0.00000 0.24991 R5 0.00000 0.00000 0.00000 0.00000 0.24991 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.02340 D2 0.00000 0.00000 0.02340 D3 0.00000 0.00000 0.00000 0.02340 D4 0.00000 0.00000 0.00000 0.00000 0.02340 ITU= 0 Eigenvalues --- 0.02340 0.02340 0.02340 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.24991 0.24991 0.46100 Eigenvalues --- 0.46100 0.47147 RFO step: Lambda= 0.00000000D+00 EMin= 2.34030558D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000446 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 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 R2 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 R3 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R4 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 R5 2.25932 0.00000 0.00000 0.00000 0.00000 2.25932 A1 1.98038 0.00000 0.00000 0.00000 0.00000 1.98038 A2 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A3 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A4 2.07759 0.00000 0.00000 0.00000 0.00000 2.07759 A5 2.07758 0.00000 0.00000 0.00001 0.00001 2.07758 A6 2.12802 0.00000 0.00000 0.00000 0.00000 2.12802 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000007 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-1.477050D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0092 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0092 -DE/DX = 0.0 ! ! R3 R(1,4) 1.391 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1956 -DE/DX = 0.0 ! ! R5 R(4,6) 1.1956 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.4672 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2668 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.266 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.0369 -DE/DX = 0.0 ! ! A5 A(1,4,6) 119.0364 -DE/DX = 0.0 ! ! A6 A(5,4,6) 121.9267 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0004 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.9999 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9994 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.611894 0.000001 0.000002 2 1 0 1.165500 0.843853 -0.000002 3 1 0 1.165491 -0.843858 -0.000006 4 5 0 -0.779093 0.000000 -0.000001 5 1 0 -1.359397 1.045305 -0.000001 6 1 0 -1.359385 -1.045311 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009240 0.000000 3 H 1.009241 1.687711 0.000000 4 B 1.390987 2.119795 2.119788 0.000000 5 H 2.231289 2.532921 3.153410 1.195582 0.000000 6 H 2.231282 3.153408 2.532900 1.195581 2.090616 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 7 0 0.611894 -0.000001 -0.000002 2 1 0 1.165500 -0.843853 0.000002 3 1 0 1.165491 0.843858 0.000006 4 5 0 -0.779093 0.000000 0.000001 5 1 0 -1.359397 -1.045306 0.000001 6 1 0 -1.359385 1.045310 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 138.9256313 27.4919947 22.9503498 1|1| IMPERIAL COLLEGE-CHWS-104|FOpt|RB3LYP|6-31G(d,p)|B1H4N1|BD316|03- May-2018|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||H3BNH3 631G||0,1|N,0.611894,0.000001,0.000002|H,1.1655,0 .843853,-0.000002|H,1.165491,-0.843858,-0.000006|B,-0.779093,0.,-0.000 001|H,-1.359397,1.045305,-0.000001|H,-1.359385,-1.045311,0.000003||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-82.048227|RMSD=7.783e-009|RMSF=6.6 51e-007|Dipole=0.8290178,-0.0000003,-0.0000082|Quadrupole=0.3762072,0. 3745365,-0.7507438,-0.0000007,-0.0000151,0.0000066|PG=C01 [X(B1H4N1)]| |@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 14:01:08 2018.