Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6592. 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-May-2019 ****************************************** %chk=H:\2ndyearlab\BH3 MO\TYOEMBER_NH3BH3_OPTFREQ.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 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; 1/14=-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; 1/14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.33358 -0.5648 0.00006 H 0.3331 1.00242 -0.90498 H 0.33312 1.0025 0.90492 N -0.06192 0.47988 0. H -1.88859 -0.02457 -0.87363 H -1.88859 -0.02448 0.87368 H -1.88859 1.48868 -0.00005 B -1.53192 0.47988 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.117 estimate D2E/DX2 ! ! R2 R(2,4) 1.1172 estimate D2E/DX2 ! ! R3 R(3,4) 1.1172 estimate D2E/DX2 ! ! R4 R(4,8) 1.47 estimate D2E/DX2 ! ! R5 R(5,8) 1.07 estimate D2E/DX2 ! ! R6 R(6,8) 1.07 estimate D2E/DX2 ! ! R7 R(7,8) 1.07 estimate D2E/DX2 ! ! A1 A(1,4,2) 108.1971 estimate D2E/DX2 ! ! A2 A(1,4,3) 108.1957 estimate D2E/DX2 ! ! A3 A(1,4,8) 110.7359 estimate D2E/DX2 ! ! A4 A(2,4,3) 108.1987 estimate D2E/DX2 ! ! A5 A(2,4,8) 110.7071 estimate D2E/DX2 ! ! A6 A(3,4,8) 110.7081 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.4712 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.4713 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.4712 estimate D2E/DX2 ! ! D1 D(1,4,8,5) -60.0004 estimate D2E/DX2 ! ! D2 D(1,4,8,6) 59.9996 estimate D2E/DX2 ! ! D3 D(1,4,8,7) 179.9996 estimate D2E/DX2 ! ! D4 D(2,4,8,5) 60.0054 estimate D2E/DX2 ! ! D5 D(2,4,8,6) -179.9946 estimate D2E/DX2 ! ! D6 D(2,4,8,7) -59.9946 estimate D2E/DX2 ! ! D7 D(3,4,8,5) 179.9949 estimate D2E/DX2 ! ! D8 D(3,4,8,6) -60.0051 estimate D2E/DX2 ! ! D9 D(3,4,8,7) 59.9949 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 0.333581 -0.564803 0.000060 2 1 0 0.333103 1.002418 -0.904978 3 1 0 0.333121 1.002500 0.904921 4 7 0 -0.061920 0.479876 0.000000 5 1 0 -1.888586 -0.024571 -0.873626 6 1 0 -1.888586 -0.024482 0.873677 7 1 0 -1.888586 1.488682 -0.000051 8 5 0 -1.531920 0.479876 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809772 0.000000 3 H 1.809755 1.809899 0.000000 4 N 1.117038 1.117174 1.117173 0.000000 5 H 2.448102 2.447772 3.025572 2.086720 0.000000 6 H 2.448096 3.025564 2.447784 2.086720 1.747303 7 H 3.025694 2.447702 2.447719 2.086720 1.747303 8 B 2.138094 2.137836 2.137848 1.470000 1.070000 6 7 8 6 H 0.000000 7 H 1.747303 0.000000 8 B 1.070000 1.070000 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 -1.042412 -0.057985 1.043097 2 1 0 -1.041934 0.932560 -0.471530 3 1 0 -1.041956 -0.874550 -0.571967 4 7 0 -0.646913 0.000000 0.000028 5 1 0 1.179756 0.844308 0.552137 6 1 0 1.179752 -0.900302 0.455164 7 1 0 1.179752 0.055984 -1.007226 8 5 0 0.823087 -0.000003 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 79.2379127 21.0632038 21.0629120 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 42.6111599276 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= 4.61D-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=2589627. 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) = -83.1622937788 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0062 ********************************************************************** 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 -- -14.43372 -6.60676 -0.92368 -0.52571 -0.52570 Alpha occ. eigenvalues -- -0.52441 -0.36538 -0.25949 -0.25948 Alpha virt. eigenvalues -- 0.00206 0.06926 0.06929 0.23843 0.25834 Alpha virt. eigenvalues -- 0.25834 0.31457 0.44448 0.44449 0.50828 Alpha virt. eigenvalues -- 0.67285 0.69326 0.69327 0.74319 0.75943 Alpha virt. eigenvalues -- 0.75947 0.86423 0.99860 0.99862 1.19224 Alpha virt. eigenvalues -- 1.20613 1.20621 1.44529 1.61123 1.61136 Alpha virt. eigenvalues -- 1.85216 1.95883 1.97077 1.97089 2.04099 Alpha virt. eigenvalues -- 2.04101 2.13950 2.27729 2.27731 2.36271 Alpha virt. eigenvalues -- 2.48716 2.48724 2.58663 2.71119 2.76612 Alpha virt. eigenvalues -- 2.76621 2.94484 2.95317 2.95325 3.28925 Alpha virt. eigenvalues -- 3.28941 3.36062 3.59608 3.59609 3.66783 Alpha virt. eigenvalues -- 4.08986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.462528 -0.022022 -0.022024 0.323235 -0.003715 -0.003715 2 H -0.022022 0.462562 -0.022012 0.323227 -0.003717 0.006521 3 H -0.022024 -0.022012 0.462564 0.323226 0.006520 -0.003716 4 N 0.323235 0.323227 0.323226 6.374445 -0.032436 -0.032436 5 H -0.003715 -0.003717 0.006520 -0.032436 0.745627 -0.014953 6 H -0.003715 0.006521 -0.003716 -0.032436 -0.014953 0.745627 7 H 0.006519 -0.003720 -0.003720 -0.032428 -0.014966 -0.014966 8 B -0.037122 -0.037155 -0.037154 0.267116 0.422923 0.422922 7 8 1 H 0.006519 -0.037122 2 H -0.003720 -0.037155 3 H -0.003720 -0.037154 4 N -0.032428 0.267116 5 H -0.014966 0.422923 6 H -0.014966 0.422922 7 H 0.745639 0.422925 8 B 0.422925 3.634699 Mulliken charges: 1 1 H 0.296317 2 H 0.296317 3 H 0.296315 4 N -0.513948 5 H -0.105282 6 H -0.105283 7 H -0.105283 8 B -0.059153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N 0.375001 8 B -0.375001 Electronic spatial extent (au): = 105.4949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4849 Y= 0.0000 Z= -0.0005 Tot= 5.4849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0580 YY= -14.6969 ZZ= -14.6973 XY= 0.0001 XZ= -0.0006 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9073 YY= 0.4539 ZZ= 0.4534 XY= 0.0001 XZ= -0.0006 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3706 YYY= 0.3137 ZZZ= 1.8635 XYY= -7.0678 XXY= -0.0001 XXZ= 0.0012 XZZ= -7.0681 YZZ= -0.3135 YYZ= -1.8656 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.3138 YYYY= -29.9038 ZZZZ= -29.9040 XXXY= 0.0003 XXXZ= -0.0035 YYYX= -0.1943 YYYZ= -0.0001 ZZZX= -1.1563 ZZZY= 0.0001 XXYY= -19.6065 XXZZ= -19.6045 YYZZ= -9.9673 XXYZ= -0.0001 YYXZ= 1.1558 ZZXY= 0.1944 N-N= 4.261115992755D+01 E-N=-2.776079405895D+02 KE= 8.264590833558D+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 -0.014140912 0.057917427 -0.000005122 2 1 -0.014106248 -0.028993305 0.050219648 3 1 -0.014108623 -0.028995750 -0.050215906 4 7 0.115386585 0.000097849 0.000000676 5 1 -0.025341223 -0.042428941 -0.073481636 6 1 -0.025341442 -0.042421529 0.073485713 7 1 -0.025334555 0.084851766 -0.000004301 8 5 0.002986419 -0.000027516 0.000000929 ------------------------------------------------------------------- Cartesian Forces: Max 0.115386585 RMS 0.044499987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088445717 RMS 0.037691254 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01295 0.06193 0.06196 0.06410 0.06410 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31852 0.31866 0.35740 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-9.02171381D-02 EMin= 1.29511507D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.06343050 RMS(Int)= 0.00065877 Iteration 2 RMS(Cart)= 0.00089897 RMS(Int)= 0.00008973 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00008972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11090 -0.05917 0.00000 -0.09552 -0.09552 2.01538 R2 2.11115 -0.05923 0.00000 -0.09565 -0.09565 2.01551 R3 2.11115 -0.05923 0.00000 -0.09564 -0.09564 2.01551 R4 2.77790 0.07303 0.00000 0.10769 0.10769 2.88558 R5 2.02201 0.08845 0.00000 0.12622 0.12622 2.14822 R6 2.02201 0.08845 0.00000 0.12622 0.12622 2.14822 R7 2.02201 0.08844 0.00000 0.12621 0.12621 2.14822 A1 1.88840 -0.00769 0.00000 -0.02030 -0.02047 1.86793 A2 1.88837 -0.00769 0.00000 -0.02029 -0.02046 1.86791 A3 1.93271 0.00733 0.00000 0.01934 0.01915 1.95186 A4 1.88842 -0.00771 0.00000 -0.02033 -0.02050 1.86792 A5 1.93220 0.00738 0.00000 0.01948 0.01929 1.95150 A6 1.93222 0.00738 0.00000 0.01947 0.01929 1.95151 A7 1.91063 -0.00444 0.00000 -0.01171 -0.01178 1.89885 A8 1.91063 -0.00444 0.00000 -0.01171 -0.01178 1.89885 A9 1.91063 -0.00445 0.00000 -0.01174 -0.01181 1.89882 A10 1.91063 0.00444 0.00000 0.01172 0.01164 1.92227 A11 1.91063 0.00444 0.00000 0.01172 0.01164 1.92228 A12 1.91063 0.00444 0.00000 0.01172 0.01164 1.92228 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04721 D2 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04729 0.00000 0.00000 -0.00002 -0.00002 1.04728 D5 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14150 D6 -1.04710 0.00000 0.00000 -0.00001 -0.00001 -1.04711 D7 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D8 -1.04729 0.00000 0.00000 0.00001 0.00001 -1.04727 D9 1.04711 0.00000 0.00000 0.00001 0.00001 1.04712 Item Value Threshold Converged? Maximum Force 0.088446 0.000450 NO RMS Force 0.037691 0.000300 NO Maximum Displacement 0.127278 0.001800 NO RMS Displacement 0.063040 0.001200 NO Predicted change in Energy=-4.395470D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.366379 -0.510066 0.000054 2 1 0 0.365999 0.975053 -0.857523 3 1 0 0.366012 0.975134 0.857469 4 7 0 -0.030289 0.479914 0.000000 5 1 0 -1.923536 -0.058268 -0.931962 6 1 0 -1.923537 -0.058174 0.932018 7 1 0 -1.923547 1.556034 -0.000054 8 5 0 -1.557274 0.479868 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.714939 0.000000 3 H 1.714928 1.714992 0.000000 4 N 1.066492 1.066561 1.066561 0.000000 5 H 2.513262 2.513020 3.084155 2.177746 0.000000 6 H 2.513260 3.084151 2.513029 2.177747 1.863980 7 H 3.084239 2.512930 2.512941 2.177720 1.863981 8 B 2.163426 2.163223 2.163231 1.526986 1.136791 6 7 8 6 H 0.000000 7 H 1.863981 0.000000 8 B 1.136790 1.136789 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 -1.070268 -0.080837 0.986711 2 1 0 -1.069940 0.895063 -0.423479 3 1 0 -1.069953 -0.814203 -0.563499 4 7 0 -0.673635 -0.000001 0.000024 5 1 0 1.219632 0.884943 0.612391 6 1 0 1.219632 -0.972813 0.460200 7 1 0 1.219586 0.087866 -1.072570 8 5 0 0.853351 -0.000002 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 78.1632126 19.7738701 19.7737673 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 41.8588752953 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= 6.16D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\2ndyearlab\BH3 MO\TYOEMBER_NH3BH3_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.013106 -0.000012 -0.000001 Ang= -1.50 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=2589627. 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) = -83.2065157791 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0084 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 -0.010233555 0.031498278 -0.000002986 2 1 -0.010219528 -0.015774886 0.027321372 3 1 -0.010220833 -0.015775970 -0.027319261 4 7 0.071588276 0.000068644 0.000000618 5 1 -0.008520513 -0.019517868 -0.033802903 6 1 -0.008520453 -0.019514394 0.033804575 7 1 -0.008519036 0.039034131 -0.000001965 8 5 -0.015354357 -0.000017935 0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.071588276 RMS 0.023669179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040914360 RMS 0.018760939 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.42D-02 DEPred=-4.40D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.06004 0.06006 0.06527 0.06527 Eigenvalues --- 0.15724 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16205 0.29262 0.31852 0.31861 0.34902 Eigenvalues --- 0.37230 0.37230 0.40147 RFO step: Lambda=-3.21855420D-03 EMin= 1.29511507D-02 Quartic linear search produced a step of 1.12871. Iteration 1 RMS(Cart)= 0.07002110 RMS(Int)= 0.00219796 Iteration 2 RMS(Cart)= 0.00272363 RMS(Int)= 0.00078632 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00078629 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01538 -0.03304 -0.10781 -0.02979 -0.13760 1.87777 R2 2.01551 -0.03309 -0.10796 -0.02990 -0.13786 1.87765 R3 2.01551 -0.03309 -0.10795 -0.02990 -0.13786 1.87765 R4 2.88558 0.04091 0.12155 0.03233 0.15388 3.03946 R5 2.14822 0.03970 0.14246 -0.01873 0.12373 2.27195 R6 2.14822 0.03970 0.14246 -0.01873 0.12373 2.27195 R7 2.14822 0.03970 0.14246 -0.01873 0.12373 2.27195 A1 1.86793 -0.00224 -0.02310 0.01784 -0.00545 1.86247 A2 1.86791 -0.00223 -0.02309 0.01786 -0.00543 1.86248 A3 1.95186 0.00205 0.02162 -0.01657 0.00483 1.95669 A4 1.86792 -0.00224 -0.02314 0.01786 -0.00548 1.86245 A5 1.95150 0.00208 0.02178 -0.01645 0.00511 1.95661 A6 1.95151 0.00208 0.02177 -0.01645 0.00510 1.95661 A7 1.89885 -0.00497 -0.01330 -0.03776 -0.05260 1.84625 A8 1.89885 -0.00497 -0.01330 -0.03776 -0.05260 1.84625 A9 1.89882 -0.00497 -0.01334 -0.03775 -0.05263 1.84619 A10 1.92227 0.00484 0.01314 0.03681 0.04813 1.97040 A11 1.92228 0.00484 0.01314 0.03679 0.04812 1.97040 A12 1.92228 0.00484 0.01314 0.03679 0.04812 1.97040 D1 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D2 1.04720 0.00000 0.00001 0.00001 0.00001 1.04721 D3 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D4 1.04728 0.00000 -0.00002 -0.00004 -0.00006 1.04722 D5 -3.14150 0.00000 -0.00001 -0.00004 -0.00005 -3.14155 D6 -1.04711 0.00000 -0.00001 -0.00004 -0.00005 -1.04717 D7 3.14151 0.00000 0.00000 0.00003 0.00004 3.14155 D8 -1.04727 0.00000 0.00002 0.00004 0.00005 -1.04722 D9 1.04712 0.00000 0.00001 0.00003 0.00005 1.04717 Item Value Threshold Converged? Maximum Force 0.040914 0.000450 NO RMS Force 0.018761 0.000300 NO Maximum Displacement 0.152620 0.001800 NO RMS Displacement 0.069696 0.001200 NO Predicted change in Energy=-1.556568D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.378206 -0.440577 0.000045 2 1 0 0.377989 0.940293 -0.797247 3 1 0 0.377992 0.940376 0.797201 4 7 0 0.004120 0.479993 0.000000 5 1 0 -1.931247 -0.098674 -1.001917 6 1 0 -1.931245 -0.098572 1.001977 7 1 0 -1.931314 1.636797 -0.000057 8 5 0 -1.604295 0.479861 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.594515 0.000000 3 H 1.594518 1.594448 0.000000 4 N 0.993675 0.993609 0.993610 0.000000 5 H 2.540551 2.540455 3.106289 2.254848 0.000000 6 H 2.540552 3.106286 2.540457 2.254847 2.003894 7 H 3.106344 2.540376 2.540378 2.254796 2.003892 8 B 2.185754 2.185647 2.185650 1.608415 1.202264 6 7 8 6 H 0.000000 7 H 2.003891 0.000000 8 B 1.202264 1.202266 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 -1.081037 -0.920180 -0.027810 2 1 0 -1.080928 0.436015 0.810766 3 1 0 -1.080931 0.484187 -0.782954 4 7 0 -0.707023 -0.000001 0.000000 5 1 0 1.228389 -0.608471 0.984014 6 1 0 1.228388 -0.547932 -1.018966 7 1 0 1.228321 1.156427 0.034952 8 5 0 0.901392 -0.000007 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 76.4646930 18.4866615 18.4865671 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 41.4101814707 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= 7.81D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\2ndyearlab\BH3 MO\TYOEMBER_NH3BH3_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.725087 -0.688658 -0.000008 -0.000010 Ang= -87.05 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=2589627. 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) = -83.2220316864 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0080 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 0.006524166 -0.023293024 0.000001431 2 1 0.006544868 0.011674716 -0.020227547 3 1 0.006544376 0.011675748 0.020224994 4 7 -0.005589838 -0.000056305 0.000000978 5 1 -0.000498035 -0.001977383 -0.003424456 6 1 -0.000498114 -0.001977385 0.003424967 7 1 -0.000500584 0.003954220 -0.000000048 8 5 -0.012526838 -0.000000587 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.023293024 RMS 0.009122890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024101200 RMS 0.008497039 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.55D-02 DEPred=-1.56D-02 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 8.4853D-01 1.1304D+00 Trust test= 9.97D-01 RLast= 3.77D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.05956 0.05956 0.07041 0.07041 Eigenvalues --- 0.14932 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16210 0.26971 0.31852 0.31861 0.37230 Eigenvalues --- 0.37230 0.37343 0.43959 RFO step: Lambda=-4.09660675D-03 EMin= 1.29511507D-02 Quartic linear search produced a step of -0.13762. Iteration 1 RMS(Cart)= 0.02267484 RMS(Int)= 0.00020855 Iteration 2 RMS(Cart)= 0.00023272 RMS(Int)= 0.00009576 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87777 0.02404 0.01894 0.03420 0.05313 1.93091 R2 1.87765 0.02410 0.01897 0.03435 0.05332 1.93097 R3 1.87765 0.02410 0.01897 0.03434 0.05331 1.93096 R4 3.03946 0.01402 -0.02118 0.06664 0.04546 3.08493 R5 2.27195 0.00394 -0.01703 0.03700 0.01997 2.29192 R6 2.27195 0.00394 -0.01703 0.03700 0.01997 2.29192 R7 2.27195 0.00394 -0.01703 0.03700 0.01997 2.29192 A1 1.86247 0.00255 0.00075 0.01127 0.01197 1.87444 A2 1.86248 0.00255 0.00075 0.01127 0.01197 1.87445 A3 1.95669 -0.00233 -0.00067 -0.01039 -0.01111 1.94559 A4 1.86245 0.00255 0.00075 0.01129 0.01200 1.87445 A5 1.95661 -0.00233 -0.00070 -0.01030 -0.01106 1.94555 A6 1.95661 -0.00233 -0.00070 -0.01030 -0.01106 1.94555 A7 1.84625 -0.00079 0.00724 -0.01550 -0.00808 1.83817 A8 1.84625 -0.00079 0.00724 -0.01550 -0.00808 1.83817 A9 1.84619 -0.00078 0.00724 -0.01548 -0.00806 1.83813 A10 1.97040 0.00067 -0.00662 0.01321 0.00680 1.97721 A11 1.97040 0.00067 -0.00662 0.01321 0.00680 1.97720 A12 1.97040 0.00067 -0.00662 0.01321 0.00680 1.97720 D1 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D2 1.04721 0.00000 0.00000 0.00000 -0.00001 1.04721 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04722 0.00000 0.00001 -0.00003 -0.00002 1.04719 D5 -3.14155 0.00000 0.00001 -0.00004 -0.00003 -3.14158 D6 -1.04717 0.00000 0.00001 -0.00003 -0.00003 -1.04719 D7 3.14155 0.00000 -0.00001 0.00003 0.00003 3.14158 D8 -1.04722 0.00000 -0.00001 0.00003 0.00002 -1.04720 D9 1.04717 0.00000 -0.00001 0.00003 0.00002 1.04719 Item Value Threshold Converged? Maximum Force 0.024101 0.000450 NO RMS Force 0.008497 0.000300 NO Maximum Displacement 0.057193 0.001800 NO RMS Displacement 0.022636 0.001200 NO Predicted change in Energy=-2.492966D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.387783 -0.470842 0.000048 2 1 0 0.387647 0.955437 -0.823530 3 1 0 0.387648 0.955522 0.823479 4 7 0 0.013651 0.479991 0.000000 5 1 0 -1.939202 -0.105079 -1.012998 6 1 0 -1.939200 -0.104977 1.013059 7 1 0 -1.939298 1.649586 -0.000057 8 5 0 -1.618822 0.479858 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646983 0.000000 3 H 1.646984 1.647009 0.000000 4 N 1.021792 1.021823 1.021823 0.000000 5 H 2.564158 2.564140 3.148294 2.276424 0.000000 6 H 2.564157 3.148293 2.564141 2.276423 2.026057 7 H 3.148257 2.564103 2.564101 2.276392 2.026054 8 B 2.220427 2.220427 2.220427 1.632473 1.212832 6 7 8 6 H 0.000000 7 H 2.026054 0.000000 8 B 1.212832 1.212834 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 -1.090656 -0.025836 -0.950522 2 1 0 -1.090642 -0.810283 0.497648 3 1 0 -1.090642 0.836118 0.452899 4 7 0 -0.716605 0.000000 -0.000008 5 1 0 1.236297 -1.028546 -0.557118 6 1 0 1.236297 0.996762 -0.612170 7 1 0 1.236244 0.031785 1.169322 8 5 0 0.915868 0.000000 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5543134 18.0036956 18.0036542 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 40.7121940515 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= 8.20D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\2ndyearlab\BH3 MO\TYOEMBER_NH3BH3_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.727103 -0.686528 0.000003 -0.000003 Ang= -86.71 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=2589627. 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) = -83.2244096432 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 -0.001151048 0.001858115 0.000000148 2 1 -0.001159224 -0.000940980 0.001631264 3 1 -0.001158816 -0.000941172 -0.001630548 4 7 0.010558295 0.000023154 -0.000000899 5 1 0.000581613 0.000381240 0.000660638 6 1 0.000581447 0.000381320 -0.000660614 7 1 0.000579835 -0.000763978 -0.000000082 8 5 -0.008832101 0.000002301 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.010558295 RMS 0.002935409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007089207 RMS 0.001566613 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.38D-03 DEPred=-2.49D-03 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.4270D+00 3.4079D-01 Trust test= 9.54D-01 RLast= 1.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.06064 0.06065 0.07118 0.07118 Eigenvalues --- 0.13689 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16137 0.23775 0.31852 0.31861 0.37230 Eigenvalues --- 0.37230 0.39601 0.49656 RFO step: Lambda=-2.45862999D-04 EMin= 1.29511507D-02 Quartic linear search produced a step of -0.00706. Iteration 1 RMS(Cart)= 0.00483536 RMS(Int)= 0.00001691 Iteration 2 RMS(Cart)= 0.00001641 RMS(Int)= 0.00000896 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93091 -0.00215 -0.00038 -0.00363 -0.00401 1.92690 R2 1.93097 -0.00218 -0.00038 -0.00371 -0.00408 1.92688 R3 1.93096 -0.00218 -0.00038 -0.00371 -0.00408 1.92688 R4 3.08493 0.00709 -0.00032 0.02918 0.02886 3.11379 R5 2.29192 -0.00089 -0.00014 0.00222 0.00208 2.29400 R6 2.29192 -0.00089 -0.00014 0.00222 0.00208 2.29400 R7 2.29192 -0.00089 -0.00014 0.00221 0.00207 2.29400 A1 1.87444 0.00038 -0.00008 0.00389 0.00380 1.87824 A2 1.87445 0.00038 -0.00008 0.00389 0.00380 1.87824 A3 1.94559 -0.00035 0.00008 -0.00364 -0.00357 1.94202 A4 1.87445 0.00037 -0.00008 0.00388 0.00379 1.87824 A5 1.94555 -0.00035 0.00008 -0.00362 -0.00355 1.94200 A6 1.94555 -0.00035 0.00008 -0.00362 -0.00355 1.94200 A7 1.83817 -0.00049 0.00006 -0.00530 -0.00526 1.83291 A8 1.83817 -0.00049 0.00006 -0.00530 -0.00526 1.83291 A9 1.83813 -0.00048 0.00006 -0.00526 -0.00522 1.83290 A10 1.97721 0.00040 -0.00005 0.00440 0.00433 1.98154 A11 1.97720 0.00040 -0.00005 0.00440 0.00433 1.98153 A12 1.97720 0.00040 -0.00005 0.00440 0.00433 1.98153 D1 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 D2 1.04721 0.00000 0.00000 -0.00001 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D5 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D6 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D7 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04719 0.00000 0.00000 0.00001 0.00001 1.04719 Item Value Threshold Converged? Maximum Force 0.007089 0.000450 NO RMS Force 0.001567 0.000300 NO Maximum Displacement 0.015631 0.001800 NO RMS Displacement 0.004828 0.001200 NO Predicted change in Energy=-1.234655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.390616 -0.470187 0.000047 2 1 0 0.390486 0.955099 -0.822931 3 1 0 0.390489 0.955181 0.822882 4 7 0 0.020653 0.480000 0.000000 5 1 0 -1.941603 -0.106441 -1.015357 6 1 0 -1.941602 -0.106337 1.015420 7 1 0 -1.941739 1.652313 -0.000059 8 5 0 -1.627094 0.479868 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645823 0.000000 3 H 1.645823 1.645814 0.000000 4 N 1.019671 1.019663 1.019663 0.000000 5 H 2.569553 2.569539 3.153540 2.285893 0.000000 6 H 2.569555 3.153541 2.569541 2.285894 2.030777 7 H 3.153551 2.569533 2.569535 2.285891 2.030775 8 B 2.230192 2.230178 2.230178 1.647746 1.213930 6 7 8 6 H 0.000000 7 H 2.030775 0.000000 8 B 1.213930 1.213932 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 -1.092999 -0.949853 -0.026269 2 1 0 -1.092983 0.452180 0.835727 3 1 0 -1.092984 0.497679 -0.809458 4 7 0 -0.723111 0.000000 0.000000 5 1 0 1.239189 -0.614081 0.998794 6 1 0 1.239191 -0.557937 -1.031208 7 1 0 1.239187 1.172021 0.032415 8 5 0 0.924635 -0.000002 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3896883 17.7797558 17.7797471 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 40.5835492751 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= 8.34D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\2ndyearlab\BH3 MO\TYOEMBER_NH3BH3_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.726222 0.687460 -0.000002 0.000002 Ang= 86.86 deg. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2245914519 A.U. after 8 cycles NFock= 8 Conv=0.14D-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 -0.000465969 0.000526347 -0.000000118 2 1 -0.000462796 -0.000260623 0.000450280 3 1 -0.000463043 -0.000260553 -0.000450445 4 7 0.005114845 -0.000004776 0.000000293 5 1 0.000611945 0.000718065 0.001243459 6 1 0.000612047 0.000717646 -0.001243343 7 1 0.000612787 -0.001436438 0.000000140 8 5 -0.005559815 0.000000332 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.005559815 RMS 0.001656403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003723037 RMS 0.000907846 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.82D-04 DEPred=-1.23D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-02 DXNew= 1.4270D+00 1.0019D-01 Trust test= 1.47D+00 RLast= 3.34D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.06100 0.06100 0.07168 0.07168 Eigenvalues --- 0.09524 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16081 0.20243 0.31852 0.31862 0.37122 Eigenvalues --- 0.37230 0.37230 0.48971 RFO step: Lambda=-4.40621515D-05 EMin= 1.29511509D-02 Quartic linear search produced a step of 1.00067. Iteration 1 RMS(Cart)= 0.00506770 RMS(Int)= 0.00002883 Iteration 2 RMS(Cart)= 0.00001859 RMS(Int)= 0.00002297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92690 -0.00066 -0.00401 0.00119 -0.00282 1.92408 R2 1.92688 -0.00065 -0.00409 0.00130 -0.00278 1.92410 R3 1.92688 -0.00065 -0.00408 0.00130 -0.00279 1.92410 R4 3.11379 0.00372 0.02888 0.00453 0.03341 3.14720 R5 2.29400 -0.00155 0.00208 -0.00563 -0.00356 2.29044 R6 2.29400 -0.00155 0.00208 -0.00563 -0.00356 2.29044 R7 2.29400 -0.00155 0.00208 -0.00564 -0.00356 2.29044 A1 1.87824 0.00023 0.00380 0.00069 0.00448 1.88272 A2 1.87824 0.00023 0.00380 0.00069 0.00448 1.88272 A3 1.94202 -0.00022 -0.00357 -0.00066 -0.00425 1.93777 A4 1.87824 0.00023 0.00380 0.00070 0.00449 1.88272 A5 1.94200 -0.00022 -0.00355 -0.00065 -0.00422 1.93779 A6 1.94200 -0.00022 -0.00355 -0.00065 -0.00422 1.93778 A7 1.83291 -0.00030 -0.00526 -0.00107 -0.00638 1.82653 A8 1.83291 -0.00030 -0.00526 -0.00108 -0.00638 1.82653 A9 1.83290 -0.00030 -0.00523 -0.00110 -0.00637 1.82653 A10 1.98154 0.00025 0.00433 0.00089 0.00517 1.98670 A11 1.98153 0.00025 0.00433 0.00089 0.00517 1.98670 A12 1.98153 0.00025 0.00434 0.00089 0.00517 1.98670 D1 -1.04720 0.00000 0.00001 -0.00001 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 -0.00001 1.04720 D3 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D4 1.04720 0.00000 0.00001 -0.00002 -0.00001 1.04719 D5 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14158 D6 -1.04719 0.00000 0.00000 -0.00002 -0.00001 -1.04721 D7 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04719 D9 1.04719 0.00000 0.00001 0.00000 0.00001 1.04720 Item Value Threshold Converged? Maximum Force 0.003723 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.019120 0.001800 NO RMS Displacement 0.005062 0.001200 NO Predicted change in Energy=-7.596884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.393607 -0.470351 0.000048 2 1 0 0.393510 0.955181 -0.823089 3 1 0 0.393508 0.955267 0.823039 4 7 0 0.028215 0.480004 0.000000 5 1 0 -1.943761 -0.106523 -1.015496 6 1 0 -1.943757 -0.106422 1.015558 7 1 0 -1.943904 1.652471 -0.000057 8 5 0 -1.637212 0.479868 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646116 0.000000 3 H 1.646117 1.646128 0.000000 4 N 1.018178 1.018189 1.018188 0.000000 5 H 2.574293 2.574310 3.157600 2.294326 0.000000 6 H 2.574290 3.157600 2.574307 2.294325 2.031054 7 H 3.157583 2.574315 2.574311 2.294326 2.031053 8 B 2.242128 2.242149 2.242147 1.665427 1.212048 6 7 8 6 H 0.000000 7 H 2.031054 0.000000 8 B 1.212049 1.212047 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 -1.095714 -0.002213 -0.950383 2 1 0 -1.095736 -0.821955 0.477104 3 1 0 -1.095734 0.824168 0.473272 4 7 0 -0.730401 0.000000 0.000000 5 1 0 1.241622 -1.016890 -0.583946 6 1 0 1.241620 1.014159 -0.588678 7 1 0 1.241621 0.002732 1.172627 8 5 0 0.935026 0.000000 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3669603 17.5341431 17.5341259 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 40.4501573828 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= 8.43D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\2ndyearlab\BH3 MO\TYOEMBER_NH3BH3_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.717626 -0.696429 0.000001 -0.000001 Ang= -88.28 deg. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2246818589 A.U. after 8 cycles NFock= 8 Conv=0.16D-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 0.000094040 -0.000256320 0.000000140 2 1 0.000090556 0.000124064 -0.000213790 3 1 0.000090817 0.000124073 0.000214066 4 7 0.000072951 0.000007417 -0.000000449 5 1 0.000272908 0.000457986 0.000792872 6 1 0.000272838 0.000458042 -0.000793088 7 1 0.000273286 -0.000915740 0.000000053 8 5 -0.001167395 0.000000478 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167395 RMS 0.000424307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955190 RMS 0.000331717 Search for a local minimum. Step number 6 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 2 3 4 5 6 DE= -9.04D-05 DEPred=-7.60D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 1.4270D+00 1.1595D-01 Trust test= 1.19D+00 RLast= 3.86D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01295 0.06141 0.06141 0.07228 0.07228 Eigenvalues --- 0.08542 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16094 0.19410 0.28656 0.31852 0.31862 Eigenvalues --- 0.37230 0.37230 0.48885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.04288011D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15008 -0.15008 Iteration 1 RMS(Cart)= 0.00125624 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92408 0.00027 -0.00042 0.00085 0.00043 1.92450 R2 1.92410 0.00026 -0.00042 0.00081 0.00039 1.92449 R3 1.92410 0.00026 -0.00042 0.00081 0.00039 1.92449 R4 3.14720 0.00035 0.00501 -0.00070 0.00432 3.15152 R5 2.29044 -0.00095 -0.00053 -0.00308 -0.00361 2.28683 R6 2.29044 -0.00096 -0.00053 -0.00308 -0.00361 2.28683 R7 2.29044 -0.00096 -0.00053 -0.00308 -0.00361 2.28683 A1 1.88272 0.00000 0.00067 -0.00035 0.00032 1.88304 A2 1.88272 0.00000 0.00067 -0.00035 0.00032 1.88304 A3 1.93777 0.00000 -0.00064 0.00034 -0.00030 1.93747 A4 1.88272 0.00000 0.00067 -0.00036 0.00031 1.88304 A5 1.93779 0.00000 -0.00063 0.00033 -0.00030 1.93748 A6 1.93778 0.00000 -0.00063 0.00033 -0.00030 1.93748 A7 1.82653 -0.00005 -0.00096 0.00029 -0.00068 1.82586 A8 1.82653 -0.00005 -0.00096 0.00029 -0.00067 1.82585 A9 1.82653 -0.00005 -0.00096 0.00029 -0.00067 1.82586 A10 1.98670 0.00004 0.00078 -0.00023 0.00054 1.98724 A11 1.98670 0.00004 0.00078 -0.00023 0.00054 1.98724 A12 1.98670 0.00004 0.00078 -0.00023 0.00054 1.98724 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04719 0.00000 0.00000 0.00001 0.00000 1.04720 D5 3.14158 0.00000 0.00000 0.00001 0.00000 3.14159 D6 -1.04721 0.00000 0.00000 0.00001 0.00000 -1.04720 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000955 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.003102 0.001800 NO RMS Displacement 0.001257 0.001200 NO Predicted change in Energy=-6.164787D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.394147 -0.470669 0.000049 2 1 0 0.394040 0.955338 -0.823351 3 1 0 0.394040 0.955424 0.823301 4 7 0 0.028959 0.480005 -0.000001 5 1 0 -1.944028 -0.105701 -1.014074 6 1 0 -1.944025 -0.105600 1.014136 7 1 0 -1.944173 1.650830 -0.000057 8 5 0 -1.638754 0.479869 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646659 0.000000 3 H 1.646659 1.646652 0.000000 4 N 1.018403 1.018397 1.018397 0.000000 5 H 2.574628 2.574635 3.157293 2.294357 0.000000 6 H 2.574626 3.157293 2.574634 2.294357 2.028210 7 H 3.157293 2.574638 2.574636 2.294358 2.028209 8 B 2.244150 2.244155 2.244154 1.667712 1.210138 6 7 8 6 H 0.000000 7 H 2.028209 0.000000 8 B 1.210139 1.210136 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 -1.096351 0.950590 -0.014639 2 1 0 -1.096361 -0.487969 -0.815908 3 1 0 -1.096359 -0.462613 0.830548 4 7 0 -0.731239 -0.000001 0.000000 5 1 0 1.241794 0.569808 -1.023001 6 1 0 1.241793 0.601042 1.004969 7 1 0 1.241797 -1.170847 0.018033 8 5 0 0.936473 -0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4720768 17.5053315 17.5053245 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 40.4403942830 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= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\2ndyearlab\BH3 MO\TYOEMBER_NH3BH3_OPTFREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.711713 -0.702470 -0.000001 -0.000001 Ang= -89.25 deg. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2246888890 A.U. after 7 cycles NFock= 7 Conv=0.23D-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 0.000036235 -0.000036299 0.000000049 2 1 0.000037886 0.000020413 -0.000035837 3 1 0.000038027 0.000020234 0.000035787 4 7 -0.000146931 -0.000004819 0.000000032 5 1 0.000068204 0.000072833 0.000125851 6 1 0.000068222 0.000072960 -0.000126052 7 1 0.000068670 -0.000145065 -0.000000035 8 5 -0.000170311 -0.000000256 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170311 RMS 0.000075537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158095 RMS 0.000058003 Search for a local minimum. Step number 7 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 2 3 4 5 6 7 DE= -7.03D-06 DEPred=-6.16D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.81D-03 DXNew= 1.4270D+00 2.3443D-02 Trust test= 1.14D+00 RLast= 7.81D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01295 0.06144 0.06144 0.07234 0.07234 Eigenvalues --- 0.08350 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16201 0.19607 0.24216 0.31852 0.31863 Eigenvalues --- 0.37230 0.37230 0.48405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.95444058D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20685 -0.22922 0.02238 Iteration 1 RMS(Cart)= 0.00023323 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92450 0.00005 0.00015 -0.00004 0.00011 1.92461 R2 1.92449 0.00005 0.00014 -0.00001 0.00013 1.92462 R3 1.92449 0.00005 0.00014 -0.00001 0.00013 1.92462 R4 3.15152 -0.00003 0.00015 -0.00009 0.00005 3.15157 R5 2.28683 -0.00016 -0.00067 -0.00003 -0.00069 2.28614 R6 2.28683 -0.00016 -0.00067 -0.00003 -0.00069 2.28614 R7 2.28683 -0.00016 -0.00067 -0.00003 -0.00069 2.28613 A1 1.88304 -0.00002 -0.00003 -0.00012 -0.00015 1.88289 A2 1.88304 -0.00002 -0.00003 -0.00012 -0.00016 1.88289 A3 1.93747 0.00002 0.00003 0.00011 0.00015 1.93762 A4 1.88304 -0.00002 -0.00004 -0.00012 -0.00015 1.88289 A5 1.93748 0.00002 0.00003 0.00011 0.00014 1.93763 A6 1.93748 0.00002 0.00003 0.00011 0.00014 1.93763 A7 1.82586 -0.00004 0.00000 -0.00028 -0.00028 1.82558 A8 1.82585 -0.00004 0.00000 -0.00028 -0.00028 1.82558 A9 1.82586 -0.00004 0.00000 -0.00029 -0.00028 1.82557 A10 1.98724 0.00003 0.00000 0.00023 0.00023 1.98747 A11 1.98724 0.00003 0.00000 0.00023 0.00023 1.98747 A12 1.98724 0.00003 0.00000 0.00023 0.00023 1.98747 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000509 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-2.059891D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0184 -DE/DX = 0.0 ! ! R2 R(2,4) 1.0184 -DE/DX = 0.0001 ! ! R3 R(3,4) 1.0184 -DE/DX = 0.0001 ! ! R4 R(4,8) 1.6677 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2101 -DE/DX = -0.0002 ! ! R6 R(6,8) 1.2101 -DE/DX = -0.0002 ! ! R7 R(7,8) 1.2101 -DE/DX = -0.0002 ! ! A1 A(1,4,2) 107.8903 -DE/DX = 0.0 ! ! A2 A(1,4,3) 107.8903 -DE/DX = 0.0 ! ! A3 A(1,4,8) 111.0089 -DE/DX = 0.0 ! ! A4 A(2,4,3) 107.8901 -DE/DX = 0.0 ! ! A5 A(2,4,8) 111.0097 -DE/DX = 0.0 ! ! A6 A(3,4,8) 111.0096 -DE/DX = 0.0 ! ! A7 A(4,8,5) 104.6138 -DE/DX = 0.0 ! ! A8 A(4,8,6) 104.6138 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.614 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8607 -DE/DX = 0.0 ! ! A11 A(5,8,7) 113.8607 -DE/DX = 0.0 ! ! A12 A(6,8,7) 113.8607 -DE/DX = 0.0 ! ! D1 D(1,4,8,5) -60.0001 -DE/DX = 0.0 ! ! D2 D(1,4,8,6) 59.9998 -DE/DX = 0.0 ! ! D3 D(1,4,8,7) 179.9999 -DE/DX = 0.0 ! ! D4 D(2,4,8,5) 59.9999 -DE/DX = 0.0 ! ! D5 D(2,4,8,6) 179.9998 -DE/DX = 0.0 ! ! D6 D(2,4,8,7) -60.0002 -DE/DX = 0.0 ! ! D7 D(3,4,8,5) -179.9999 -DE/DX = 0.0 ! ! D8 D(3,4,8,6) -60.0001 -DE/DX = 0.0 ! ! D9 D(3,4,8,7) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.394147 -0.470669 0.000049 2 1 0 0.394040 0.955338 -0.823351 3 1 0 0.394040 0.955424 0.823301 4 7 0 0.028959 0.480005 -0.000001 5 1 0 -1.944028 -0.105701 -1.014074 6 1 0 -1.944025 -0.105600 1.014136 7 1 0 -1.944173 1.650830 -0.000057 8 5 0 -1.638754 0.479869 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646659 0.000000 3 H 1.646659 1.646652 0.000000 4 N 1.018403 1.018397 1.018397 0.000000 5 H 2.574628 2.574635 3.157293 2.294357 0.000000 6 H 2.574626 3.157293 2.574634 2.294357 2.028210 7 H 3.157293 2.574638 2.574636 2.294358 2.028209 8 B 2.244150 2.244155 2.244154 1.667712 1.210138 6 7 8 6 H 0.000000 7 H 2.028209 0.000000 8 B 1.210139 1.210136 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 -1.096351 0.950590 -0.014639 2 1 0 -1.096361 -0.487969 -0.815908 3 1 0 -1.096359 -0.462613 0.830548 4 7 0 -0.731239 -0.000001 0.000000 5 1 0 1.241794 0.569808 -1.023001 6 1 0 1.241793 0.601042 1.004969 7 1 0 1.241797 -1.170847 0.018033 8 5 0 0.936473 -0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4720768 17.5053315 17.5053245 ********************************************************************** 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 -- -14.41342 -6.67465 -0.94751 -0.54798 -0.54798 Alpha occ. eigenvalues -- -0.50379 -0.34684 -0.26695 -0.26695 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18578 0.22062 Alpha virt. eigenvalues -- 0.22062 0.24956 0.45506 0.45506 0.47853 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66853 0.78880 0.80141 Alpha virt. eigenvalues -- 0.80141 0.88750 0.95648 0.95648 0.99945 Alpha virt. eigenvalues -- 1.18491 1.18491 1.44156 1.54914 1.54914 Alpha virt. eigenvalues -- 1.66084 1.76074 1.76074 2.00511 2.08661 Alpha virt. eigenvalues -- 2.18106 2.18107 2.27046 2.27046 2.29451 Alpha virt. eigenvalues -- 2.44317 2.44317 2.44822 2.69157 2.69157 Alpha virt. eigenvalues -- 2.72419 2.90689 2.90689 3.04006 3.16394 Alpha virt. eigenvalues -- 3.21866 3.21866 3.40173 3.40173 3.63721 Alpha virt. eigenvalues -- 4.11361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418844 -0.021348 -0.021348 0.338562 -0.001441 -0.001441 2 H -0.021348 0.418844 -0.021348 0.338562 -0.001441 0.003402 3 H -0.021348 -0.021348 0.418844 0.338562 0.003402 -0.001441 4 N 0.338562 0.338562 0.338562 6.475416 -0.027554 -0.027554 5 H -0.001441 -0.001441 0.003402 -0.027554 0.766724 -0.020032 6 H -0.001441 0.003402 -0.001441 -0.027554 -0.020032 0.766725 7 H 0.003402 -0.001441 -0.001441 -0.027554 -0.020032 -0.020032 8 B -0.017553 -0.017553 -0.017553 0.182993 0.417335 0.417335 7 8 1 H 0.003402 -0.017553 2 H -0.001441 -0.017553 3 H -0.001441 -0.017553 4 N -0.027554 0.182993 5 H -0.020032 0.417335 6 H -0.020032 0.417335 7 H 0.766723 0.417336 8 B 0.417336 3.582306 Mulliken charges: 1 1 H 0.302322 2 H 0.302322 3 H 0.302322 4 N -0.591433 5 H -0.116962 6 H -0.116962 7 H -0.116961 8 B 0.035353 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N 0.315533 8 B -0.315533 Electronic spatial extent (au): = 117.9336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5656 Y= 0.0000 Z= 0.0000 Tot= 5.5656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1122 YY= -15.5748 ZZ= -15.5748 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3582 YY= 0.1791 ZZ= 0.1791 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3910 YYY= 1.5905 ZZZ= 0.0735 XYY= -8.1093 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1093 YZZ= -1.5905 YYZ= -0.0735 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7050 YYYY= -34.2961 ZZZZ= -34.2961 XXXY= 0.0001 XXXZ= 0.0000 YYYX= -0.7830 YYYZ= 0.0000 ZZZX= -0.0362 ZZZY= 0.0000 XXYY= -23.5202 XXZZ= -23.5202 YYZZ= -11.4320 XXYZ= 0.0000 YYXZ= 0.0362 ZZXY= 0.7829 N-N= 4.044039428302D+01 E-N=-2.729673754866D+02 KE= 8.236725628294D+01 1|1| IMPERIAL COLLEGE-SKCH-135-017|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|DUT15 |24-May-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine||Title Card Required||0,1|H,0.3941473019,-0.4706691335 ,0.0000485484|H,0.3940404359,0.9553384272,-0.8233509791|H,0.3940404594 ,0.9554236749,0.8233007738|N,0.0289585173,0.4800053454,-0.0000005813|H ,-1.9440282449,-0.1057013365,-1.0140744164|H,-1.9440254047,-0.10559985 9,1.0141360705|H,-1.9441729871,1.6508296618,-0.0000573488|B,-1.6387536 379,0.4798694697,0.0000009329||Version=EM64W-G09RevD.01|State=1-A|HF=- 83.2246889|RMSD=2.263e-009|RMSF=7.554e-005|Dipole=2.1896608,0.0001762, -0.000002|Quadrupole=-0.2663479,0.1331869,0.133161,-0.0000329,0.000000 7,0.0000006|PG=C01 [X(B1H6N1)]||@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 24 17:27:00 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\2ndyearlab\BH3 MO\TYOEMBER_NH3BH3_OPTFREQ.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,0.3941473019,-0.4706691335,0.0000485484 H,0,0.3940404359,0.9553384272,-0.8233509791 H,0,0.3940404594,0.9554236749,0.8233007738 N,0,0.0289585173,0.4800053454,-0.0000005813 H,0,-1.9440282449,-0.1057013365,-1.0140744164 H,0,-1.9440254047,-0.105599859,1.0141360705 H,0,-1.9441729871,1.6508296618,-0.0000573488 B,0,-1.6387536379,0.4798694697,0.0000009329 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0184 calculate D2E/DX2 analytically ! ! R2 R(2,4) 1.0184 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.0184 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.6677 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.2101 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.2101 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.2101 calculate D2E/DX2 analytically ! ! A1 A(1,4,2) 107.8903 calculate D2E/DX2 analytically ! ! A2 A(1,4,3) 107.8903 calculate D2E/DX2 analytically ! ! A3 A(1,4,8) 111.0089 calculate D2E/DX2 analytically ! ! A4 A(2,4,3) 107.8901 calculate D2E/DX2 analytically ! ! A5 A(2,4,8) 111.0097 calculate D2E/DX2 analytically ! ! A6 A(3,4,8) 111.0096 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 104.6138 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 104.6138 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 104.614 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 113.8607 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 113.8607 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 113.8607 calculate D2E/DX2 analytically ! ! D1 D(1,4,8,5) -60.0001 calculate D2E/DX2 analytically ! ! D2 D(1,4,8,6) 59.9998 calculate D2E/DX2 analytically ! ! D3 D(1,4,8,7) 179.9999 calculate D2E/DX2 analytically ! ! D4 D(2,4,8,5) 59.9999 calculate D2E/DX2 analytically ! ! D5 D(2,4,8,6) 179.9998 calculate D2E/DX2 analytically ! ! D6 D(2,4,8,7) -60.0002 calculate D2E/DX2 analytically ! ! D7 D(3,4,8,5) -179.9999 calculate D2E/DX2 analytically ! ! D8 D(3,4,8,6) -60.0001 calculate D2E/DX2 analytically ! ! D9 D(3,4,8,7) 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 0.394147 -0.470669 0.000049 2 1 0 0.394040 0.955338 -0.823351 3 1 0 0.394040 0.955424 0.823301 4 7 0 0.028959 0.480005 -0.000001 5 1 0 -1.944028 -0.105701 -1.014074 6 1 0 -1.944025 -0.105600 1.014136 7 1 0 -1.944173 1.650830 -0.000057 8 5 0 -1.638754 0.479869 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646659 0.000000 3 H 1.646659 1.646652 0.000000 4 N 1.018403 1.018397 1.018397 0.000000 5 H 2.574628 2.574635 3.157293 2.294357 0.000000 6 H 2.574626 3.157293 2.574634 2.294357 2.028210 7 H 3.157293 2.574638 2.574636 2.294358 2.028209 8 B 2.244150 2.244155 2.244154 1.667712 1.210138 6 7 8 6 H 0.000000 7 H 2.028209 0.000000 8 B 1.210139 1.210136 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 -1.096351 0.950590 -0.014639 2 1 0 -1.096361 -0.487969 -0.815908 3 1 0 -1.096359 -0.462613 0.830548 4 7 0 -0.731239 -0.000001 0.000000 5 1 0 1.241794 0.569808 -1.023001 6 1 0 1.241793 0.601042 1.004969 7 1 0 1.241797 -1.170847 0.018033 8 5 0 0.936473 -0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4720768 17.5053315 17.5053245 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 40.4403942830 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= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\2ndyearlab\BH3 MO\TYOEMBER_NH3BH3_OPTFREQ.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=2589627. 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) = -83.2246888890 A.U. after 1 cycles NFock= 1 Conv=0.22D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.06D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.47D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 6.34D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-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 -- -14.41342 -6.67465 -0.94751 -0.54798 -0.54798 Alpha occ. eigenvalues -- -0.50379 -0.34684 -0.26695 -0.26695 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18578 0.22062 Alpha virt. eigenvalues -- 0.22062 0.24956 0.45506 0.45506 0.47853 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66853 0.78880 0.80141 Alpha virt. eigenvalues -- 0.80141 0.88750 0.95648 0.95648 0.99945 Alpha virt. eigenvalues -- 1.18491 1.18491 1.44156 1.54914 1.54914 Alpha virt. eigenvalues -- 1.66084 1.76074 1.76074 2.00511 2.08661 Alpha virt. eigenvalues -- 2.18106 2.18107 2.27046 2.27046 2.29451 Alpha virt. eigenvalues -- 2.44317 2.44317 2.44822 2.69157 2.69157 Alpha virt. eigenvalues -- 2.72419 2.90689 2.90689 3.04006 3.16394 Alpha virt. eigenvalues -- 3.21866 3.21866 3.40173 3.40173 3.63721 Alpha virt. eigenvalues -- 4.11361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418844 -0.021348 -0.021348 0.338562 -0.001441 -0.001441 2 H -0.021348 0.418844 -0.021348 0.338562 -0.001441 0.003402 3 H -0.021348 -0.021348 0.418844 0.338562 0.003402 -0.001441 4 N 0.338562 0.338562 0.338562 6.475416 -0.027554 -0.027554 5 H -0.001441 -0.001441 0.003402 -0.027554 0.766724 -0.020032 6 H -0.001441 0.003402 -0.001441 -0.027554 -0.020032 0.766725 7 H 0.003402 -0.001441 -0.001441 -0.027554 -0.020032 -0.020032 8 B -0.017553 -0.017553 -0.017553 0.182993 0.417335 0.417335 7 8 1 H 0.003402 -0.017553 2 H -0.001441 -0.017553 3 H -0.001441 -0.017553 4 N -0.027554 0.182993 5 H -0.020032 0.417335 6 H -0.020032 0.417335 7 H 0.766723 0.417336 8 B 0.417336 3.582306 Mulliken charges: 1 1 H 0.302322 2 H 0.302322 3 H 0.302322 4 N -0.591433 5 H -0.116962 6 H -0.116962 7 H -0.116961 8 B 0.035353 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N 0.315533 8 B -0.315533 APT charges: 1 1 H 0.180778 2 H 0.180777 3 H 0.180777 4 N -0.363692 5 H -0.235409 6 H -0.235410 7 H -0.235406 8 B 0.527585 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 4 N 0.178640 8 B -0.178640 Electronic spatial extent (au): = 117.9336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5656 Y= 0.0000 Z= 0.0000 Tot= 5.5656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1122 YY= -15.5748 ZZ= -15.5748 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3582 YY= 0.1791 ZZ= 0.1791 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3910 YYY= 1.5905 ZZZ= 0.0735 XYY= -8.1093 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1093 YZZ= -1.5905 YYZ= -0.0735 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7050 YYYY= -34.2961 ZZZZ= -34.2961 XXXY= 0.0001 XXXZ= 0.0000 YYYX= -0.7830 YYYZ= 0.0000 ZZZX= -0.0362 ZZZY= 0.0000 XXYY= -23.5202 XXZZ= -23.5202 YYZZ= -11.4320 XXYZ= 0.0000 YYXZ= 0.0362 ZZXY= 0.7829 N-N= 4.044039428302D+01 E-N=-2.729673753964D+02 KE= 8.236725623167D+01 Exact polarizability: 22.946 0.000 24.107 0.000 0.000 24.107 Approx polarizability: 26.334 0.000 31.240 0.000 0.000 31.240 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 --- -0.0014 -0.0013 -0.0009 11.2549 12.1009 28.0867 Low frequencies --- 263.9391 633.0251 638.5297 Diagonal vibrational polarizability: 5.0253028 2.5488973 2.5488163 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 -- 263.9033 633.0251 638.5292 Red. masses -- 1.0078 4.9994 1.0452 Frc consts -- 0.0414 1.1804 0.2511 IR Inten -- 0.0000 13.9829 3.5611 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.45 0.36 0.00 0.00 0.56 0.17 0.06 2 1 0.00 -0.38 0.23 0.36 0.00 0.00 -0.43 0.19 0.04 3 1 0.00 0.39 0.22 0.36 0.00 0.00 -0.13 0.20 0.07 4 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.05 -0.01 5 1 0.00 0.32 0.18 -0.29 -0.02 0.03 -0.10 0.14 0.05 6 1 0.00 -0.31 0.19 -0.29 -0.02 -0.03 -0.34 0.13 0.01 7 1 0.00 -0.01 -0.36 -0.29 0.03 0.00 0.44 0.10 0.04 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 -- 638.5777 1069.3151 1069.3293 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2511 0.8990 0.8991 IR Inten -- 3.5582 40.4758 40.4798 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.05 0.20 -0.41 -0.06 -0.05 0.17 0.02 -0.12 2 1 -0.40 -0.07 0.18 0.35 -0.10 -0.01 0.28 0.06 -0.09 3 1 0.57 -0.04 0.17 0.06 -0.12 -0.05 -0.44 0.02 -0.07 4 7 0.00 0.01 -0.05 0.00 0.10 0.04 0.00 -0.04 0.10 5 1 0.45 -0.02 0.11 -0.09 0.15 0.08 0.62 0.00 0.05 6 1 -0.31 -0.06 0.12 -0.50 0.11 -0.03 -0.39 -0.10 0.09 7 1 -0.13 -0.03 0.15 0.59 0.04 0.06 -0.23 -0.01 0.16 8 5 0.00 0.01 -0.03 0.00 -0.13 -0.05 0.00 0.05 -0.13 7 8 9 A A A Frequencies -- 1196.6911 1203.8866 1203.9037 Red. masses -- 1.1453 1.0609 1.0609 Frc consts -- 0.9663 0.9059 0.9059 IR Inten -- 108.9688 3.4928 3.4927 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 0.02 0.00 -0.01 2 1 -0.02 0.00 0.00 -0.01 0.01 -0.01 -0.02 -0.01 0.00 3 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 4 7 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 5 1 0.55 -0.08 0.15 -0.28 -0.04 -0.17 -0.05 0.66 0.34 6 1 0.55 -0.09 -0.15 0.10 -0.63 0.32 0.26 0.16 -0.24 7 1 0.55 0.17 0.00 0.18 0.09 0.58 -0.22 -0.10 0.48 8 5 -0.11 0.00 0.00 0.00 0.04 -0.06 0.00 -0.06 -0.04 10 11 12 A A A Frequencies -- 1328.1872 1675.8734 1675.8817 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2256 1.7467 1.7467 IR Inten -- 113.7997 27.5841 27.5860 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.21 0.00 -0.27 -0.13 0.28 0.11 0.07 0.69 2 1 0.53 -0.11 -0.18 0.22 0.34 -0.34 0.18 -0.55 0.22 3 1 0.53 -0.10 0.19 0.04 0.64 0.38 -0.28 0.17 -0.08 4 7 -0.11 0.00 0.00 0.00 -0.06 -0.02 0.00 0.02 -0.06 5 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 7 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.02 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 2469.8098 2529.5799 2529.6106 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6725 4.2134 4.2135 IR Inten -- 67.2822 231.4303 231.4193 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 2 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 3 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.15 0.27 -0.49 -0.19 -0.34 0.59 -0.11 -0.18 0.34 6 1 0.15 0.29 0.48 0.19 0.35 0.57 -0.11 -0.19 -0.35 7 1 0.15 -0.56 0.01 0.00 -0.01 -0.01 0.22 -0.78 0.01 8 5 -0.04 0.00 0.00 0.00 0.00 -0.10 0.00 0.10 0.00 16 17 18 A A A Frequencies -- 3464.8311 3581.9996 3582.0565 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2640 8.2560 8.2563 IR Inten -- 2.5310 28.0457 28.0466 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.55 -0.01 -0.28 0.76 -0.01 0.00 0.00 -0.02 2 1 -0.18 -0.28 -0.47 0.14 0.19 0.34 0.24 0.35 0.56 3 1 -0.18 -0.27 0.48 0.14 0.17 -0.34 -0.25 -0.33 0.57 4 7 0.04 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 -0.08 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 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 7 and mass 14.00307 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 1 and mass 1.00783 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 -- 24.56363 103.09666 103.09670 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) 3.52610 0.84012 0.84012 Rotational constants (GHZ): 73.47208 17.50533 17.50532 Zero-point vibrational energy 183955.7 (Joules/Mol) 43.96647 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.70 910.78 918.70 918.77 1538.50 (Kelvin) 1538.52 1721.77 1732.12 1732.15 1910.96 2411.21 2411.22 3553.50 3639.50 3639.54 4985.11 5153.69 5153.77 Zero-point correction= 0.070065 (Hartree/Particle) Thermal correction to Energy= 0.073909 Thermal correction to Enthalpy= 0.074853 Thermal correction to Gibbs Free Energy= 0.046565 Sum of electronic and zero-point Energies= -83.154624 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.178124 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.378 12.012 59.537 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.601 6.050 3.108 Vibration 1 0.670 1.739 1.636 Q Log10(Q) Ln(Q) Total Bot 0.381657D-21 -21.418327 -49.317520 Total V=0 0.644583D+11 10.809279 24.889284 Vib (Bot) 0.969823D-32 -32.013307 -73.713364 Vib (Bot) 1 0.734574D+00 -0.133964 -0.308464 Vib (V=0) 0.163794D+01 0.214298 0.493439 Vib (V=0) 1 0.138859D+01 0.142575 0.328292 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578412D+04 3.762237 8.662872 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000036235 -0.000036299 0.000000049 2 1 0.000037885 0.000020413 -0.000035837 3 1 0.000038026 0.000020234 0.000035786 4 7 -0.000146928 -0.000004819 0.000000032 5 1 0.000068204 0.000072833 0.000125852 6 1 0.000068222 0.000072960 -0.000126053 7 1 0.000068670 -0.000145066 -0.000000035 8 5 -0.000170313 -0.000000256 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170313 RMS 0.000075538 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158095 RMS 0.000058003 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00171 0.03562 0.03563 0.04220 0.04220 Eigenvalues --- 0.08081 0.09027 0.09027 0.10270 0.15512 Eigenvalues --- 0.15512 0.19046 0.22139 0.22140 0.23078 Eigenvalues --- 0.44977 0.44978 0.45041 Angle between quadratic step and forces= 19.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023675 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92450 0.00005 0.00000 0.00013 0.00013 1.92463 R2 1.92449 0.00005 0.00000 0.00014 0.00014 1.92463 R3 1.92449 0.00005 0.00000 0.00014 0.00014 1.92463 R4 3.15152 -0.00003 0.00000 -0.00001 -0.00001 3.15151 R5 2.28683 -0.00016 0.00000 -0.00069 -0.00069 2.28614 R6 2.28683 -0.00016 0.00000 -0.00069 -0.00069 2.28614 R7 2.28683 -0.00016 0.00000 -0.00069 -0.00069 2.28613 A1 1.88304 -0.00002 0.00000 -0.00025 -0.00025 1.88279 A2 1.88304 -0.00002 0.00000 -0.00025 -0.00025 1.88279 A3 1.93747 0.00002 0.00000 0.00024 0.00024 1.93771 A4 1.88304 -0.00002 0.00000 -0.00025 -0.00025 1.88279 A5 1.93748 0.00002 0.00000 0.00023 0.00023 1.93772 A6 1.93748 0.00002 0.00000 0.00024 0.00024 1.93772 A7 1.82586 -0.00004 0.00000 -0.00028 -0.00028 1.82557 A8 1.82585 -0.00004 0.00000 -0.00028 -0.00028 1.82557 A9 1.82586 -0.00004 0.00000 -0.00029 -0.00029 1.82557 A10 1.98724 0.00003 0.00000 0.00023 0.00023 1.98747 A11 1.98724 0.00003 0.00000 0.00023 0.00023 1.98747 A12 1.98724 0.00003 0.00000 0.00023 0.00023 1.98747 D1 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D2 1.04719 0.00000 0.00000 0.00001 0.00001 1.04721 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D4 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D5 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D6 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D7 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D9 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000506 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-2.177275D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0184 -DE/DX = 0.0 ! ! R2 R(2,4) 1.0184 -DE/DX = 0.0001 ! ! R3 R(3,4) 1.0184 -DE/DX = 0.0001 ! ! R4 R(4,8) 1.6677 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2101 -DE/DX = -0.0002 ! ! R6 R(6,8) 1.2101 -DE/DX = -0.0002 ! ! R7 R(7,8) 1.2101 -DE/DX = -0.0002 ! ! A1 A(1,4,2) 107.8903 -DE/DX = 0.0 ! ! A2 A(1,4,3) 107.8903 -DE/DX = 0.0 ! ! A3 A(1,4,8) 111.0089 -DE/DX = 0.0 ! ! A4 A(2,4,3) 107.8901 -DE/DX = 0.0 ! ! A5 A(2,4,8) 111.0097 -DE/DX = 0.0 ! ! A6 A(3,4,8) 111.0096 -DE/DX = 0.0 ! ! A7 A(4,8,5) 104.6138 -DE/DX = 0.0 ! ! A8 A(4,8,6) 104.6138 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.614 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8607 -DE/DX = 0.0 ! ! A11 A(5,8,7) 113.8607 -DE/DX = 0.0 ! ! A12 A(6,8,7) 113.8607 -DE/DX = 0.0 ! ! D1 D(1,4,8,5) -60.0001 -DE/DX = 0.0 ! ! D2 D(1,4,8,6) 59.9998 -DE/DX = 0.0 ! ! D3 D(1,4,8,7) -180.0001 -DE/DX = 0.0 ! ! D4 D(2,4,8,5) 59.9999 -DE/DX = 0.0 ! ! D5 D(2,4,8,6) -180.0002 -DE/DX = 0.0 ! ! D6 D(2,4,8,7) -60.0002 -DE/DX = 0.0 ! ! D7 D(3,4,8,5) -179.9999 -DE/DX = 0.0 ! ! D8 D(3,4,8,6) -60.0001 -DE/DX = 0.0 ! ! D9 D(3,4,8,7) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-017|Freq|RB3LYP|6-31G(d,p)|B1H6N1|DUT15 |24-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq||Title Card Required||0,1|H,0.3941473019,-0.470669133 5,0.0000485484|H,0.3940404359,0.9553384272,-0.8233509791|H,0.394040459 4,0.9554236749,0.8233007738|N,0.0289585173,0.4800053454,-0.0000005813| H,-1.9440282449,-0.1057013365,-1.0140744164|H,-1.9440254047,-0.1055998 59,1.0141360705|H,-1.9441729871,1.6508296618,-0.0000573488|B,-1.638753 6379,0.4798694697,0.0000009329||Version=EM64W-G09RevD.01|State=1-A|HF= -83.2246889|RMSD=2.199e-010|RMSF=7.554e-005|ZeroPoint=0.070065|Thermal =0.0739085|Dipole=2.1896608,0.0001762,-0.000002|DipoleDeriv=0.1663456, 0.0604302,-0.0000031,0.0371628,0.172132,0.0000019,-0.000002,0.000002,0 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 24 17:27:37 2019.