Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 872. 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 14-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\nh3bh3_opt_ 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g geom=connectivity integral=grid=ultrafine scf=conver =9 ---------------------------------------------------------------------- 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=6,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=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=6,11=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=2,6=9,38=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 B 0. 0. -0.94187 H 1.16377 0.12672 -1.25494 H -0.47214 -1.07122 -1.25494 N 0. 0. 0.7441 H 0.57246 -0.78078 1.0885 H 0.38995 0.88615 1.0885 H -0.69163 0.9445 -1.25494 H -0.96241 -0.10537 1.0885 Add virtual bond connecting atoms N4 and B1 Dist= 3.19D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2118 estimate D2E/DX2 ! ! R2 R(1,3) 1.2118 estimate D2E/DX2 ! ! R3 R(1,4) 1.686 estimate D2E/DX2 ! ! R4 R(1,7) 1.2118 estimate D2E/DX2 ! ! R5 R(4,5) 1.0276 estimate D2E/DX2 ! ! R6 R(4,6) 1.0276 estimate D2E/DX2 ! ! R7 R(4,8) 1.0276 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.5705 estimate D2E/DX2 ! ! A2 A(2,1,4) 104.9726 estimate D2E/DX2 ! ! A3 A(2,1,7) 113.5705 estimate D2E/DX2 ! ! A4 A(3,1,4) 104.9726 estimate D2E/DX2 ! ! A5 A(3,1,7) 113.5705 estimate D2E/DX2 ! ! A6 A(4,1,7) 104.9726 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.5819 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.5819 estimate D2E/DX2 ! ! A9 A(1,4,8) 109.5819 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.3603 estimate D2E/DX2 ! ! A11 A(5,4,8) 109.3603 estimate D2E/DX2 ! ! A12 A(6,4,8) 109.3603 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -59.966 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.034 estimate D2E/DX2 ! ! D3 D(2,1,4,8) -179.9659 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.034 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -179.966 estimate D2E/DX2 ! ! D6 D(3,1,4,8) -59.9659 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -179.966 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -59.966 estimate D2E/DX2 ! ! D9 D(7,1,4,8) 60.0341 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 5 0 0.000000 0.000000 -0.941865 2 1 0 1.163772 0.126719 -1.254941 3 1 0 -0.472144 -1.071216 -1.254941 4 7 0 0.000000 0.000000 0.744095 5 1 0 0.572458 -0.780783 1.088496 6 1 0 0.389949 0.886154 1.088496 7 1 0 -0.691628 0.944497 -1.254941 8 1 0 -0.962406 -0.105372 1.088496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211792 0.000000 3 H 1.211792 2.027627 0.000000 4 N 1.685960 2.316585 2.316586 0.000000 5 H 2.249377 2.581649 2.582100 1.027591 0.000000 6 H 2.249377 2.582100 3.172727 1.027590 1.676898 7 H 1.211792 2.027627 2.027627 2.316586 3.172728 8 H 2.249376 3.172727 2.581648 1.027590 1.676898 6 7 8 6 H 0.000000 7 H 2.581649 0.000000 8 H 1.676898 2.582100 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 5 0 0.000000 0.000000 -0.941865 2 1 0 -0.126719 1.163772 -1.254941 3 1 0 1.071216 -0.472144 -1.254941 4 7 0 0.000000 0.000000 0.744095 5 1 0 0.780783 0.572458 1.088496 6 1 0 -0.886155 0.389949 1.088496 7 1 0 -0.944497 -0.691628 -1.254941 8 1 0 0.105372 -0.962407 1.088496 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4304996 17.2216017 17.2216017 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1358779989 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 30 RedAO= T EigKep= 1.08D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=992673. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.1940697097 A.U. after 12 cycles NFock= 12 Conv=0.12D-09 -V/T= 2.0068 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.40846 -6.67028 -0.94829 -0.55182 -0.55182 Alpha occ. eigenvalues -- -0.49975 -0.34470 -0.26601 -0.26601 Alpha virt. eigenvalues -- 0.02311 0.10061 0.10061 0.18242 0.22359 Alpha virt. eigenvalues -- 0.22359 0.24989 0.46506 0.46506 0.50040 Alpha virt. eigenvalues -- 0.69215 0.72036 0.72036 0.81053 0.85276 Alpha virt. eigenvalues -- 0.85276 0.91428 1.03870 1.07244 1.07244 Alpha virt. eigenvalues -- 1.49349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.642342 0.418226 0.418226 0.096624 -0.012375 -0.012375 2 H 0.418226 0.765487 -0.024410 -0.030313 -0.001983 -0.001979 3 H 0.418226 -0.024410 0.765487 -0.030313 -0.001979 0.003067 4 N 0.096624 -0.030313 -0.030313 6.853890 0.309341 0.309341 5 H -0.012375 -0.001983 -0.001979 0.309341 0.398067 -0.022931 6 H -0.012375 -0.001979 0.003067 0.309341 -0.022931 0.398067 7 H 0.418226 -0.024410 -0.024410 -0.030313 0.003067 -0.001983 8 H -0.012375 0.003067 -0.001983 0.309341 -0.022931 -0.022931 7 8 1 B 0.418226 -0.012375 2 H -0.024410 0.003067 3 H -0.024410 -0.001983 4 N -0.030313 0.309341 5 H 0.003067 -0.022931 6 H -0.001983 -0.022931 7 H 0.765487 -0.001979 8 H -0.001979 0.398067 Mulliken charges: 1 1 B 0.043482 2 H -0.103686 3 H -0.103686 4 N -0.787598 5 H 0.351725 6 H 0.351725 7 H -0.103686 8 H 0.351725 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.267576 4 N 0.267576 Electronic spatial extent (au): = 119.3707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.7087 Tot= 5.7087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6519 YY= -15.6519 ZZ= -16.3130 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2204 YY= 0.2204 ZZ= -0.4408 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5448 YYY= -1.6085 ZZZ= 18.4673 XYY= 0.5448 XXY= 1.6085 XXZ= 8.3142 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.3142 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5290 YYYY= -34.5290 ZZZZ= -108.9914 XXXY= 0.0000 XXXZ= -0.2207 YYYX= 0.0000 YYYZ= -0.6473 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.5097 XXZZ= -23.9328 YYZZ= -23.9328 XXYZ= 0.6473 YYXZ= 0.2207 ZZXY= 0.0000 N-N= 4.013587799895D+01 E-N=-2.725875363741D+02 KE= 8.263102691412D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 5 0.000000003 -0.000000004 -0.000084374 2 1 -0.000114812 -0.000011302 0.000306491 3 1 0.000047616 0.000105077 0.000306488 4 7 0.000000001 0.000000000 0.006530341 5 1 -0.003453158 0.004707375 -0.002455142 6 1 -0.002350130 -0.005344212 -0.002455144 7 1 0.000067190 -0.000093771 0.000306487 8 1 0.005803289 0.000636837 -0.002455147 ------------------------------------------------------------------- Cartesian Forces: Max 0.006530341 RMS 0.002608548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006323322 RMS 0.002088611 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 --- 0.00230 0.05695 0.05695 0.06536 0.06536 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18697 0.23824 0.23824 0.23824 Eigenvalues --- 0.43149 0.43149 0.43149 RFO step: Lambda=-2.90634758D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00595847 RMS(Int)= 0.00000729 Iteration 2 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 ClnCor: largest displacement from symmetrization is 6.53D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28995 -0.00019 0.00000 -0.00080 -0.00080 2.28916 R2 2.28995 -0.00019 0.00000 -0.00080 -0.00080 2.28916 R3 3.18600 -0.00084 0.00000 -0.00446 -0.00446 3.18154 R4 2.28995 -0.00019 0.00000 -0.00080 -0.00080 2.28916 R5 1.94186 -0.00632 0.00000 -0.01464 -0.01464 1.92722 R6 1.94186 -0.00632 0.00000 -0.01464 -0.01464 1.92722 R7 1.94186 -0.00632 0.00000 -0.01464 -0.01464 1.92722 A1 1.98218 0.00030 0.00000 0.00186 0.00186 1.98404 A2 1.83212 -0.00037 0.00000 -0.00228 -0.00228 1.82983 A3 1.98218 0.00030 0.00000 0.00186 0.00186 1.98404 A4 1.83212 -0.00037 0.00000 -0.00228 -0.00228 1.82983 A5 1.98218 0.00030 0.00000 0.00186 0.00186 1.98404 A6 1.83212 -0.00037 0.00000 -0.00228 -0.00228 1.82983 A7 1.91256 -0.00034 0.00000 -0.00215 -0.00215 1.91041 A8 1.91256 -0.00034 0.00000 -0.00215 -0.00215 1.91041 A9 1.91256 -0.00034 0.00000 -0.00215 -0.00215 1.91041 A10 1.90870 0.00035 0.00000 0.00216 0.00216 1.91085 A11 1.90870 0.00035 0.00000 0.00216 0.00216 1.91085 A12 1.90870 0.00035 0.00000 0.00216 0.00216 1.91085 D1 -1.04660 0.00000 0.00000 -0.00034 -0.00034 -1.04694 D2 1.04779 0.00000 0.00000 -0.00034 -0.00034 1.04745 D3 -3.14100 0.00000 0.00000 -0.00034 -0.00034 -3.14134 D4 1.04779 0.00000 0.00000 -0.00034 -0.00034 1.04745 D5 -3.14100 0.00000 0.00000 -0.00034 -0.00034 -3.14134 D6 -1.04660 0.00000 0.00000 -0.00034 -0.00034 -1.04694 D7 -3.14100 0.00000 0.00000 -0.00034 -0.00034 -3.14134 D8 -1.04660 0.00000 0.00000 -0.00034 -0.00034 -1.04694 D9 1.04779 0.00000 0.00000 -0.00034 -0.00034 1.04745 Item Value Threshold Converged? Maximum Force 0.006323 0.000450 NO RMS Force 0.002089 0.000300 NO Maximum Displacement 0.012298 0.001800 NO RMS Displacement 0.005958 0.001200 NO Predicted change in Energy=-1.454221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.939979 2 1 0 1.164056 0.126911 -1.250271 3 1 0 -0.472120 -1.071558 -1.250271 4 7 0 0.000000 0.000000 0.743621 5 1 0 0.568418 -0.775601 1.083355 6 1 0 0.387481 0.880065 1.083355 7 1 0 -0.691937 0.944646 -1.250271 8 1 0 -0.955899 -0.104464 1.083355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211369 0.000000 3 H 1.211369 2.028152 0.000000 4 N 1.683600 2.312302 2.312302 0.000000 5 H 2.240209 2.571989 2.572182 1.019841 0.000000 6 H 2.240209 2.572182 3.161259 1.019841 1.665523 7 H 1.211369 2.028152 2.028152 2.312302 3.161259 8 H 2.240209 3.161259 2.571989 1.019841 1.665523 6 7 8 6 H 0.000000 7 H 2.571989 0.000000 8 H 1.665523 2.572182 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 5 0 0.000000 0.000000 -0.940240 2 1 0 -0.126911 1.164056 -1.250533 3 1 0 1.071558 -0.472120 -1.250533 4 7 0 0.000000 0.000000 0.743360 5 1 0 0.775601 0.568418 1.083094 6 1 0 -0.880065 0.387481 1.083094 7 1 0 -0.944647 -0.691937 -1.250533 8 1 0 0.104464 -0.955899 1.083094 --------------------------------------------------------------------- Rotational constants (GHZ): 72.8079445 17.3016638 17.3016638 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2718265782 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 30 RedAO= T EigKep= 1.07D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\nh3bh3_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) Keep R1 ints in memory in canonical form, NReq=992673. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.1942192999 A.U. after 8 cycles NFock= 8 Conv=0.41D-09 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 5 0.000000003 -0.000000003 -0.000088377 2 1 -0.000021024 -0.000001838 -0.000065046 3 1 0.000008919 0.000019122 -0.000065049 4 7 0.000000002 -0.000000001 0.001557926 5 1 0.000041761 -0.000057936 -0.000424800 6 1 0.000029291 0.000065133 -0.000424800 7 1 0.000012099 -0.000017281 -0.000065051 8 1 -0.000071051 -0.000007196 -0.000424804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001557926 RMS 0.000353886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409081 RMS 0.000202197 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.50D-04 DEPred=-1.45D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 5.0454D-01 8.0507D-02 Trust test= 1.03D+00 RLast= 2.68D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05718 0.05718 0.06559 0.06559 Eigenvalues --- 0.15210 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16141 0.18857 0.23824 0.23824 0.23825 Eigenvalues --- 0.43149 0.43149 0.43686 RFO step: Lambda=-7.17585829D-06 EMin= 2.29998809D-03 Quartic linear search produced a step of 0.02133. Iteration 1 RMS(Cart)= 0.00101387 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 ClnCor: largest displacement from symmetrization is 6.48D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28916 0.00000 -0.00002 -0.00002 -0.00004 2.28912 R2 2.28916 0.00000 -0.00002 -0.00002 -0.00004 2.28912 R3 3.18154 0.00028 -0.00010 0.00154 0.00144 3.18299 R4 2.28916 0.00000 -0.00002 -0.00002 -0.00004 2.28912 R5 1.92722 -0.00007 -0.00031 -0.00022 -0.00053 1.92669 R6 1.92722 -0.00007 -0.00031 -0.00022 -0.00053 1.92669 R7 1.92722 -0.00007 -0.00031 -0.00022 -0.00053 1.92669 A1 1.98404 -0.00008 0.00004 -0.00048 -0.00045 1.98359 A2 1.82983 0.00009 -0.00005 0.00060 0.00055 1.83038 A3 1.98404 -0.00008 0.00004 -0.00048 -0.00045 1.98359 A4 1.82983 0.00009 -0.00005 0.00060 0.00055 1.83038 A5 1.98404 -0.00008 0.00004 -0.00048 -0.00045 1.98359 A6 1.82983 0.00009 -0.00005 0.00060 0.00055 1.83038 A7 1.91041 -0.00041 -0.00005 -0.00262 -0.00267 1.90775 A8 1.91041 -0.00041 -0.00005 -0.00262 -0.00267 1.90775 A9 1.91041 -0.00041 -0.00005 -0.00262 -0.00267 1.90775 A10 1.91085 0.00041 0.00005 0.00261 0.00266 1.91351 A11 1.91085 0.00041 0.00005 0.00261 0.00266 1.91351 A12 1.91085 0.00041 0.00005 0.00261 0.00266 1.91351 D1 -1.04694 0.00000 -0.00001 -0.00012 -0.00013 -1.04707 D2 1.04745 0.00000 -0.00001 -0.00012 -0.00013 1.04733 D3 -3.14134 0.00000 -0.00001 -0.00012 -0.00013 -3.14146 D4 1.04745 0.00000 -0.00001 -0.00012 -0.00013 1.04733 D5 -3.14134 0.00000 -0.00001 -0.00012 -0.00013 -3.14146 D6 -1.04694 0.00000 -0.00001 -0.00012 -0.00013 -1.04707 D7 -3.14134 0.00000 -0.00001 -0.00012 -0.00013 -3.14146 D8 -1.04694 0.00000 -0.00001 -0.00012 -0.00013 -1.04707 D9 1.04745 0.00000 -0.00001 -0.00012 -0.00013 1.04733 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000202 0.000300 YES Maximum Displacement 0.003056 0.001800 NO RMS Displacement 0.001015 0.001200 YES Predicted change in Energy=-3.662267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.939126 2 1 0 1.163863 0.126950 -1.250055 3 1 0 -0.471989 -1.071410 -1.250055 4 7 0 0.000000 0.000000 0.745238 5 1 0 0.568736 -0.776158 1.082316 6 1 0 0.387804 0.880619 1.082316 7 1 0 -0.691873 0.944460 -1.250055 8 1 0 -0.956541 -0.104461 1.082316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211350 0.000000 3 H 1.211350 2.027826 0.000000 4 N 1.684364 2.313415 2.313415 0.000000 5 H 2.238774 2.570940 2.571038 1.019560 0.000000 6 H 2.238774 2.571038 3.160635 1.019560 1.666627 7 H 1.211350 2.027826 2.027826 2.313415 3.160635 8 H 2.238774 3.160635 2.570940 1.019560 1.666627 6 7 8 6 H 0.000000 7 H 2.570940 0.000000 8 H 1.666627 2.571038 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 5 0 0.000000 0.000000 -0.940116 2 1 0 -0.126950 1.163863 -1.251045 3 1 0 1.071410 -0.471989 -1.251045 4 7 0 0.000000 0.000000 0.744248 5 1 0 0.776158 0.568736 1.081326 6 1 0 -0.880619 0.387804 1.081326 7 1 0 -0.944460 -0.691873 -1.251045 8 1 0 0.104461 -0.956541 1.081326 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7830391 17.2959658 17.2959658 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2700129737 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 30 RedAO= T EigKep= 1.07D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\nh3bh3_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) Keep R1 ints in memory in canonical form, NReq=992673. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.1942241131 A.U. after 8 cycles NFock= 8 Conv=0.83D-10 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 5 0.000000003 -0.000000004 -0.000224030 2 1 0.000001758 0.000000365 0.000002967 3 1 -0.000000565 -0.000001710 0.000002965 4 7 0.000000002 -0.000000001 0.000571008 5 1 0.000036791 -0.000050577 -0.000118623 6 1 0.000025403 0.000057149 -0.000118624 7 1 -0.000001200 0.000001348 0.000002963 8 1 -0.000062193 -0.000006571 -0.000118627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571008 RMS 0.000133888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215135 RMS 0.000072240 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.81D-06 DEPred=-3.66D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-03 DXNew= 5.0454D-01 2.0578D-02 Trust test= 1.31D+00 RLast= 6.86D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05746 0.05746 0.06554 0.06554 Eigenvalues --- 0.10183 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16369 0.18990 0.23824 0.23824 0.23826 Eigenvalues --- 0.43149 0.43149 0.44573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.38220448D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46238 -0.46238 Iteration 1 RMS(Cart)= 0.00046147 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000123 ClnCor: largest displacement from symmetrization is 5.99D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28912 0.00000 -0.00002 0.00001 -0.00001 2.28912 R2 2.28912 0.00000 -0.00002 0.00001 -0.00001 2.28912 R3 3.18299 0.00022 0.00067 0.00101 0.00168 3.18466 R4 2.28912 0.00000 -0.00002 0.00001 -0.00001 2.28912 R5 1.92669 0.00002 -0.00024 0.00011 -0.00013 1.92656 R6 1.92669 0.00002 -0.00024 0.00011 -0.00013 1.92656 R7 1.92669 0.00002 -0.00024 0.00011 -0.00013 1.92656 A1 1.98359 0.00000 -0.00021 0.00024 0.00004 1.98363 A2 1.83038 0.00000 0.00025 -0.00030 -0.00005 1.83034 A3 1.98359 0.00000 -0.00021 0.00024 0.00004 1.98363 A4 1.83038 0.00000 0.00025 -0.00030 -0.00005 1.83034 A5 1.98359 0.00000 -0.00021 0.00024 0.00004 1.98363 A6 1.83038 0.00000 0.00025 -0.00030 -0.00005 1.83034 A7 1.90775 -0.00013 -0.00123 -0.00007 -0.00130 1.90645 A8 1.90775 -0.00013 -0.00123 -0.00007 -0.00130 1.90645 A9 1.90775 -0.00013 -0.00123 -0.00007 -0.00130 1.90645 A10 1.91351 0.00013 0.00123 0.00007 0.00129 1.91480 A11 1.91351 0.00013 0.00123 0.00007 0.00129 1.91480 A12 1.91351 0.00013 0.00123 0.00007 0.00129 1.91480 D1 -1.04707 0.00000 -0.00006 -0.00002 -0.00008 -1.04715 D2 1.04733 0.00000 -0.00006 -0.00002 -0.00008 1.04725 D3 -3.14146 0.00000 -0.00006 -0.00002 -0.00008 -3.14154 D4 1.04733 0.00000 -0.00006 -0.00002 -0.00008 1.04725 D5 -3.14146 0.00000 -0.00006 -0.00002 -0.00008 -3.14154 D6 -1.04707 0.00000 -0.00006 -0.00002 -0.00008 -1.04715 D7 -3.14146 0.00000 -0.00006 -0.00002 -0.00008 -3.14154 D8 -1.04707 0.00000 -0.00006 -0.00002 -0.00008 -1.04715 D9 1.04733 0.00000 -0.00006 -0.00002 -0.00008 1.04725 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.001703 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-6.753253D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2114 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2114 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6844 -DE/DX = 0.0002 ! ! R4 R(1,7) 1.2114 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0196 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0196 -DE/DX = 0.0 ! ! R7 R(4,8) 1.0196 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.6515 -DE/DX = 0.0 ! ! A2 A(2,1,4) 104.8731 -DE/DX = 0.0 ! ! A3 A(2,1,7) 113.6515 -DE/DX = 0.0 ! ! A4 A(3,1,4) 104.8731 -DE/DX = 0.0 ! ! A5 A(3,1,7) 113.6515 -DE/DX = 0.0 ! ! A6 A(4,1,7) 104.8731 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.3058 -DE/DX = -0.0001 ! ! A8 A(1,4,6) 109.3058 -DE/DX = -0.0001 ! ! A9 A(1,4,8) 109.3058 -DE/DX = -0.0001 ! ! A10 A(5,4,6) 109.6361 -DE/DX = 0.0001 ! ! A11 A(5,4,8) 109.6361 -DE/DX = 0.0001 ! ! A12 A(6,4,8) 109.6361 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) -59.9926 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.0074 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) -179.9926 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.0074 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -179.9926 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) -59.9926 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -179.9926 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -59.9926 -DE/DX = 0.0 ! ! D9 D(7,1,4,8) 60.0074 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.939126 2 1 0 1.163863 0.126950 -1.250055 3 1 0 -0.471989 -1.071410 -1.250055 4 7 0 0.000000 0.000000 0.745238 5 1 0 0.568736 -0.776158 1.082316 6 1 0 0.387804 0.880619 1.082316 7 1 0 -0.691873 0.944460 -1.250055 8 1 0 -0.956541 -0.104461 1.082316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211350 0.000000 3 H 1.211350 2.027826 0.000000 4 N 1.684364 2.313415 2.313415 0.000000 5 H 2.238774 2.570940 2.571038 1.019560 0.000000 6 H 2.238774 2.571038 3.160635 1.019560 1.666627 7 H 1.211350 2.027826 2.027826 2.313415 3.160635 8 H 2.238774 3.160635 2.570940 1.019560 1.666627 6 7 8 6 H 0.000000 7 H 2.570940 0.000000 8 H 1.666627 2.571038 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 5 0 0.000000 0.000000 -0.940116 2 1 0 -0.126950 1.163863 -1.251045 3 1 0 1.071410 -0.471989 -1.251045 4 7 0 0.000000 0.000000 0.744248 5 1 0 0.776158 0.568736 1.081326 6 1 0 -0.880619 0.387804 1.081326 7 1 0 -0.944460 -0.691873 -1.251045 8 1 0 0.104461 -0.956541 1.081326 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7830391 17.2959658 17.2959658 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.40641 -6.67020 -0.95144 -0.55499 -0.55499 Alpha occ. eigenvalues -- -0.50018 -0.34448 -0.26638 -0.26638 Alpha virt. eigenvalues -- 0.02552 0.10344 0.10344 0.18259 0.22362 Alpha virt. eigenvalues -- 0.22362 0.24995 0.46529 0.46529 0.49994 Alpha virt. eigenvalues -- 0.69084 0.71641 0.71641 0.81545 0.85980 Alpha virt. eigenvalues -- 0.85980 0.91970 1.03873 1.07284 1.07284 Alpha virt. eigenvalues -- 1.49499 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.643029 0.418495 0.418495 0.096832 -0.012316 -0.012316 2 H 0.418495 0.765522 -0.024342 -0.030684 -0.002018 -0.002017 3 H 0.418495 -0.024342 0.765522 -0.030684 -0.002017 0.003111 4 N 0.096832 -0.030684 -0.030684 6.847778 0.311385 0.311385 5 H -0.012316 -0.002018 -0.002017 0.311385 0.395662 -0.022952 6 H -0.012316 -0.002017 0.003111 0.311385 -0.022952 0.395662 7 H 0.418495 -0.024342 -0.024342 -0.030684 0.003111 -0.002018 8 H -0.012316 0.003111 -0.002018 0.311385 -0.022952 -0.022952 7 8 1 B 0.418495 -0.012316 2 H -0.024342 0.003111 3 H -0.024342 -0.002018 4 N -0.030684 0.311385 5 H 0.003111 -0.022952 6 H -0.002018 -0.022952 7 H 0.765522 -0.002017 8 H -0.002017 0.395662 Mulliken charges: 1 1 B 0.041601 2 H -0.103725 3 H -0.103725 4 N -0.786714 5 H 0.352096 6 H 0.352096 7 H -0.103725 8 H 0.352096 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.269574 4 N 0.269574 Electronic spatial extent (au): = 118.9347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6862 Tot= 5.6862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6436 YY= -15.6436 ZZ= -16.3405 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2323 YY= 0.2323 ZZ= -0.4646 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5380 YYY= -1.5905 ZZZ= 18.3784 XYY= 0.5380 XXY= 1.5905 XXZ= 8.2893 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.2893 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4348 YYYY= -34.4348 ZZZZ= -108.4993 XXXY= 0.0000 XXXZ= -0.2094 YYYX= 0.0000 YYYZ= -0.6179 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4783 XXZZ= -23.8626 YYZZ= -23.8626 XXYZ= 0.6179 YYXZ= 0.2094 ZZXY= 0.0000 N-N= 4.027001297368D+01 E-N=-2.728741361226D+02 KE= 8.267167147390D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G|B1H6N1|SNH12|14-Nov-2 014|0||# opt b3lyp/6-31g geom=connectivity integral=grid=ultrafine scf =conver=9||Title Card Required||0,1|B,0.0000000556,-0.0000000556,-0.93 9125737|H,1.1638627644,0.1269500804,-1.250055027|H,-0.4719892561,-1.07 14097959,-1.250055027|N,0.0000000556,-0.0000000556,0.7452383791|H,0.56 87364612,-0.7761579334,1.0823158609|H,0.3878042922,0.8806190587,1.0823 158609|H,-0.6918733416,0.9444595489,-1.250055027|H,-0.9565405868,-0.10 4461292,1.0823158609||Version=EM64W-G09RevD.01|State=1-A|HF=-83.194224 1|RMSD=8.290e-011|RMSF=1.339e-004|Dipole=0.,0.,2.2371426|Quadrupole=0. 1727053,0.1727053,-0.3454107,0.,0.,0.|PG=C03 [C3(B1N1),X(H6)]||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 14 15:43:22 2014.