Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7680. 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 04-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mmo116\2nd Year\Labs\Computational\2ndyearlab\MOS_bora zine_opt_new_631_dp.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- Borazine optimisation 631G dp ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.58561 1.85783 0. H 0.81604 -2.3021 -0.00011 H -2.40184 0.44417 0.00009 N -1.3998 0.25888 0.00004 N 0.47566 -1.34159 -0.00005 N 0.9241 1.08272 0. B -0.95209 -1.11547 0. H -1.72765 -2.02438 0.00003 B -0.49005 1.38226 -0.00003 H -0.88928 2.5084 -0.00014 B 1.44222 -0.26676 0.00004 H 2.61709 -0.48406 0.00018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.019 estimate D2E/DX2 ! ! R2 R(2,5) 1.019 estimate D2E/DX2 ! ! R3 R(3,4) 1.019 estimate D2E/DX2 ! ! R4 R(4,7) 1.4454 estimate D2E/DX2 ! ! R5 R(4,9) 1.4455 estimate D2E/DX2 ! ! R6 R(5,7) 1.4455 estimate D2E/DX2 ! ! R7 R(5,11) 1.4455 estimate D2E/DX2 ! ! R8 R(6,9) 1.4455 estimate D2E/DX2 ! ! R9 R(6,11) 1.4455 estimate D2E/DX2 ! ! R10 R(7,8) 1.1948 estimate D2E/DX2 ! ! R11 R(9,10) 1.1948 estimate D2E/DX2 ! ! R12 R(11,12) 1.1948 estimate D2E/DX2 ! ! A1 A(3,4,7) 118.5193 estimate D2E/DX2 ! ! A2 A(3,4,9) 118.5257 estimate D2E/DX2 ! ! A3 A(7,4,9) 122.9549 estimate D2E/DX2 ! ! A4 A(2,5,7) 118.5124 estimate D2E/DX2 ! ! A5 A(2,5,11) 118.523 estimate D2E/DX2 ! ! A6 A(7,5,11) 122.9646 estimate D2E/DX2 ! ! A7 A(1,6,9) 118.5198 estimate D2E/DX2 ! ! A8 A(1,6,11) 118.517 estimate D2E/DX2 ! ! A9 A(9,6,11) 122.9633 estimate D2E/DX2 ! ! A10 A(4,7,5) 117.0428 estimate D2E/DX2 ! ! A11 A(4,7,8) 121.483 estimate D2E/DX2 ! ! A12 A(5,7,8) 121.4742 estimate D2E/DX2 ! ! A13 A(4,9,6) 117.0423 estimate D2E/DX2 ! ! A14 A(4,9,10) 121.4785 estimate D2E/DX2 ! ! A15 A(6,9,10) 121.4791 estimate D2E/DX2 ! ! A16 A(5,11,6) 117.0321 estimate D2E/DX2 ! ! A17 A(5,11,12) 121.4853 estimate D2E/DX2 ! ! A18 A(6,11,12) 121.4826 estimate D2E/DX2 ! ! D1 D(3,4,7,5) -179.9989 estimate D2E/DX2 ! ! D2 D(3,4,7,8) 0.0005 estimate D2E/DX2 ! ! D3 D(9,4,7,5) 0.0025 estimate D2E/DX2 ! ! D4 D(9,4,7,8) -179.9981 estimate D2E/DX2 ! ! D5 D(3,4,9,6) 179.9953 estimate D2E/DX2 ! ! D6 D(3,4,9,10) -0.0063 estimate D2E/DX2 ! ! D7 D(7,4,9,6) -0.0061 estimate D2E/DX2 ! ! D8 D(7,4,9,10) 179.9923 estimate D2E/DX2 ! ! D9 D(2,5,7,4) -179.9979 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 0.0027 estimate D2E/DX2 ! ! D11 D(11,5,7,4) 0.005 estimate D2E/DX2 ! ! D12 D(11,5,7,8) -179.9944 estimate D2E/DX2 ! ! D13 D(2,5,11,6) 179.9946 estimate D2E/DX2 ! ! D14 D(2,5,11,12) -0.0079 estimate D2E/DX2 ! ! D15 D(7,5,11,6) -0.0083 estimate D2E/DX2 ! ! D16 D(7,5,11,12) 179.9893 estimate D2E/DX2 ! ! D17 D(1,6,9,4) -179.9966 estimate D2E/DX2 ! ! D18 D(1,6,9,10) 0.0051 estimate D2E/DX2 ! ! D19 D(11,6,9,4) 0.0025 estimate D2E/DX2 ! ! D20 D(11,6,9,10) -179.9959 estimate D2E/DX2 ! ! D21 D(1,6,11,5) -179.9965 estimate D2E/DX2 ! ! D22 D(1,6,11,12) 0.0059 estimate D2E/DX2 ! ! D23 D(9,6,11,5) 0.0044 estimate D2E/DX2 ! ! D24 D(9,6,11,12) -179.9932 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.585612 1.857826 0.000001 2 1 0 0.816035 -2.302101 -0.000107 3 1 0 -2.401840 0.444165 0.000093 4 7 0 -1.399800 0.258883 0.000038 5 7 0 0.475658 -1.341594 -0.000049 6 7 0 0.924096 1.082719 -0.000004 7 5 0 -0.952094 -1.115474 0.000004 8 1 0 -1.727648 -2.024378 0.000030 9 5 0 -0.490054 1.382258 -0.000032 10 1 0 -0.889278 2.508397 -0.000139 11 5 0 1.442219 -0.266764 0.000037 12 1 0 2.617086 -0.484062 0.000181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.230513 0.000000 3 H 4.230628 4.230449 0.000000 4 N 3.386636 3.386527 1.019026 0.000000 5 N 3.386486 1.019034 3.386581 2.465536 0.000000 6 N 1.019016 3.386544 3.386680 2.465603 2.465439 7 B 3.909023 2.129405 2.129375 1.445440 1.445547 8 H 5.103842 2.558799 2.558953 2.306678 2.306675 9 B 2.129449 3.909011 2.129541 1.445548 2.889977 10 H 2.558969 5.103820 2.559081 2.306718 4.084787 11 B 2.129423 2.129484 3.909247 2.890221 1.445510 12 H 2.558980 2.559111 5.104040 4.085014 2.306746 6 7 8 9 10 6 N 0.000000 7 B 2.890007 0.000000 8 H 4.084825 1.194818 0.000000 9 B 1.445525 2.540107 3.624473 0.000000 10 H 2.306704 3.624415 4.609654 1.194809 0.000000 11 B 1.445530 2.540284 3.624536 2.540266 3.624555 12 H 2.306733 3.624600 4.609695 3.624565 4.609707 11 12 11 B 0.000000 12 H 1.194793 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 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 -1.585540 -1.857888 0.000001 2 1 0 -0.816125 2.302069 -0.000107 3 1 0 2.401857 -0.444071 0.000093 4 7 0 1.399810 -0.258828 0.000038 5 7 0 -0.475710 1.341576 -0.000049 6 7 0 -0.924054 -1.082755 -0.000004 7 5 0 0.952051 1.115511 0.000004 8 1 0 1.727569 2.024445 0.000030 9 5 0 0.490108 -1.382239 -0.000032 10 1 0 0.889376 -2.508362 -0.000139 11 5 0 -1.442229 0.266708 0.000037 12 1 0 -2.617105 0.483960 0.000181 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1674312 5.1667273 2.5835396 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 195.8817293009 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 120 RedAO= T EigKep= 6.16D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=27364940. 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) = -242.683408555 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -14.31801 -14.31800 -14.31799 -6.75116 -6.75115 Alpha occ. eigenvalues -- -6.75114 -0.88193 -0.83041 -0.83039 -0.54530 Alpha occ. eigenvalues -- -0.52181 -0.52180 -0.43121 -0.43118 -0.42764 Alpha occ. eigenvalues -- -0.38845 -0.35650 -0.32082 -0.32080 -0.27356 Alpha occ. eigenvalues -- -0.27354 Alpha virt. eigenvalues -- 0.02169 0.02170 0.08703 0.11587 0.11588 Alpha virt. eigenvalues -- 0.12059 0.16838 0.19321 0.19322 0.24251 Alpha virt. eigenvalues -- 0.26846 0.26846 0.28654 0.33865 0.33869 Alpha virt. eigenvalues -- 0.42036 0.45334 0.45335 0.48003 0.48004 Alpha virt. eigenvalues -- 0.49654 0.54469 0.54471 0.62046 0.65257 Alpha virt. eigenvalues -- 0.76051 0.76059 0.78908 0.78908 0.83614 Alpha virt. eigenvalues -- 0.83615 0.87296 0.87747 0.88212 0.88638 Alpha virt. eigenvalues -- 0.88638 1.02276 1.06639 1.06642 1.09201 Alpha virt. eigenvalues -- 1.10222 1.13384 1.20469 1.20473 1.24233 Alpha virt. eigenvalues -- 1.24234 1.30519 1.30522 1.31188 1.41268 Alpha virt. eigenvalues -- 1.41275 1.49555 1.64455 1.72880 1.72881 Alpha virt. eigenvalues -- 1.78940 1.78946 1.84011 1.84016 1.90425 Alpha virt. eigenvalues -- 1.91677 1.91683 1.97249 2.13655 2.13658 Alpha virt. eigenvalues -- 2.29077 2.31290 2.31292 2.32402 2.34013 Alpha virt. eigenvalues -- 2.34602 2.34602 2.36588 2.36591 2.43374 Alpha virt. eigenvalues -- 2.44908 2.48690 2.48695 2.58673 2.58674 Alpha virt. eigenvalues -- 2.68511 2.68512 2.71633 2.87531 2.88529 Alpha virt. eigenvalues -- 2.88533 3.09203 3.13893 3.13895 3.14028 Alpha virt. eigenvalues -- 3.41870 3.41874 3.55829 3.61476 3.61480 Alpha virt. eigenvalues -- 3.98579 4.15165 4.15174 4.27496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.456446 -0.000098 -0.000098 0.002132 0.002132 0.352637 2 H -0.000098 0.456443 -0.000098 0.002132 0.352638 0.002133 3 H -0.000098 -0.000098 0.456437 0.352644 0.002132 0.002132 4 N 0.002132 0.002132 0.352644 6.365572 -0.026388 -0.026390 5 N 0.002132 0.352638 0.002132 -0.026388 6.365804 -0.026398 6 N 0.352637 0.002133 0.002132 -0.026390 -0.026398 6.365701 7 B 0.000699 -0.029282 -0.029291 0.454308 0.454235 -0.015441 8 H 0.000007 -0.003178 -0.003177 -0.036679 -0.036689 -0.000042 9 B -0.029287 0.000699 -0.029282 0.454274 -0.015444 0.454286 10 H -0.003179 0.000007 -0.003178 -0.036671 -0.000042 -0.036672 11 B -0.029285 -0.029285 0.000699 -0.015435 0.454282 0.454243 12 H -0.003175 -0.003177 0.000007 -0.000042 -0.036668 -0.036676 7 8 9 10 11 12 1 H 0.000699 0.000007 -0.029287 -0.003179 -0.029285 -0.003175 2 H -0.029282 -0.003178 0.000699 0.000007 -0.029285 -0.003177 3 H -0.029291 -0.003177 -0.029282 -0.003178 0.000699 0.000007 4 N 0.454308 -0.036679 0.454274 -0.036671 -0.015435 -0.000042 5 N 0.454235 -0.036689 -0.015444 -0.000042 0.454282 -0.036668 6 N -0.015441 -0.000042 0.454286 -0.036672 0.454243 -0.036676 7 B 3.470014 0.382969 -0.008760 0.002701 -0.008786 0.002701 8 H 0.382969 0.777046 0.002701 -0.000092 0.002702 -0.000092 9 B -0.008760 0.002701 3.470057 0.382984 -0.008778 0.002700 10 H 0.002701 -0.000092 0.382984 0.777004 0.002700 -0.000092 11 B -0.008786 0.002702 -0.008778 0.002700 3.469986 0.382980 12 H 0.002701 -0.000092 0.002700 -0.000092 0.382980 0.776995 Mulliken charges: 1 1 H 0.251068 2 H 0.251066 3 H 0.251073 4 N -0.489456 5 N -0.489594 6 N -0.489512 7 B 0.323935 8 H -0.085475 9 B 0.323850 10 H -0.085471 11 B 0.323978 12 H -0.085460 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N -0.238384 5 N -0.238528 6 N -0.238443 7 B 0.238459 9 B 0.238379 11 B 0.238518 Electronic spatial extent (au): = 483.7585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1449 YY= -33.1467 ZZ= -36.9978 XY= 0.0000 XZ= 0.0005 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2849 YY= 1.2831 ZZ= -2.5680 XY= 0.0000 XZ= 0.0005 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.2341 YYY= 7.4756 ZZZ= -0.0001 XYY= -12.2321 XXY= -7.4766 XXZ= 0.0001 XZZ= 0.0000 YZZ= -0.0001 YYZ= -0.0004 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.9803 YYYY= -307.9616 ZZZZ= -36.9247 XXXY= 0.0004 XXXZ= 0.0039 YYYX= 0.0001 YYYZ= -0.0036 ZZZX= 0.0007 ZZZY= -0.0007 XXYY= -102.6614 XXZZ= -62.8936 YYZZ= -62.8887 XXYZ= -0.0012 YYXZ= 0.0012 ZZXY= -0.0001 N-N= 1.958817293009D+02 E-N=-9.556059861041D+02 KE= 2.401474427732D+02 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 -0.005228889 -0.006128001 0.000000184 2 1 -0.002683180 0.007610840 0.000002981 3 1 0.007936865 -0.001467066 -0.000002044 4 7 0.003048408 -0.000525440 -0.000000137 5 7 -0.001034287 0.002891209 0.000000732 6 7 -0.001996215 -0.002436514 0.000000547 7 5 0.007186686 0.008416023 -0.000000037 8 1 0.000177512 0.000215112 -0.000000712 9 5 0.003673186 -0.010384844 -0.000001387 10 1 0.000093667 -0.000260606 0.000002487 11 5 -0.010907602 0.002019555 0.000000815 12 1 -0.000266149 0.000049732 -0.000003429 ------------------------------------------------------------------- Cartesian Forces: Max 0.010907602 RMS 0.004052368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011275061 RMS 0.004205678 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01619 0.01619 0.01619 0.01619 0.01619 Eigenvalues --- 0.01619 0.01619 0.01619 0.01620 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.25047 0.25048 Eigenvalues --- 0.25049 0.36017 0.36021 0.38835 0.38836 Eigenvalues --- 0.38838 0.38845 0.44493 0.44494 0.44495 RFO step: Lambda=-2.38231445D-03 EMin= 1.61869395D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01626468 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92566 -0.00806 0.00000 -0.01801 -0.01801 1.90765 R2 1.92570 -0.00807 0.00000 -0.01804 -0.01804 1.90765 R3 1.92568 -0.00807 0.00000 -0.01804 -0.01804 1.90764 R4 2.73149 -0.01122 0.00000 -0.02870 -0.02870 2.70279 R5 2.73169 -0.01126 0.00000 -0.02882 -0.02882 2.70287 R6 2.73169 -0.01124 0.00000 -0.02877 -0.02877 2.70292 R7 2.73162 -0.01127 0.00000 -0.02884 -0.02884 2.70278 R8 2.73165 -0.01123 0.00000 -0.02874 -0.02874 2.70291 R9 2.73166 -0.01128 0.00000 -0.02886 -0.02886 2.70280 R10 2.25788 -0.00028 0.00000 -0.00110 -0.00110 2.25678 R11 2.25786 -0.00028 0.00000 -0.00110 -0.00110 2.25677 R12 2.25783 -0.00027 0.00000 -0.00107 -0.00107 2.25676 A1 2.06855 -0.00011 0.00000 -0.00053 -0.00053 2.06802 A2 2.06866 -0.00010 0.00000 -0.00047 -0.00047 2.06820 A3 2.14597 0.00022 0.00000 0.00100 0.00100 2.14697 A4 2.06843 -0.00008 0.00000 -0.00033 -0.00033 2.06810 A5 2.06862 -0.00012 0.00000 -0.00055 -0.00055 2.06806 A6 2.14614 0.00020 0.00000 0.00088 0.00088 2.14702 A7 2.06856 -0.00013 0.00000 -0.00058 -0.00058 2.06798 A8 2.06851 -0.00012 0.00000 -0.00052 -0.00052 2.06799 A9 2.14611 0.00025 0.00000 0.00111 0.00111 2.14722 A10 2.04278 -0.00020 0.00000 -0.00091 -0.00091 2.04187 A11 2.12028 0.00010 0.00000 0.00047 0.00047 2.12075 A12 2.12012 0.00010 0.00000 0.00044 0.00044 2.12057 A13 2.04277 -0.00025 0.00000 -0.00112 -0.00112 2.04166 A14 2.12020 0.00012 0.00000 0.00052 0.00052 2.12072 A15 2.12021 0.00013 0.00000 0.00059 0.00059 2.12080 A16 2.04259 -0.00021 0.00000 -0.00096 -0.00096 2.04164 A17 2.12032 0.00011 0.00000 0.00053 0.00053 2.12085 A18 2.12027 0.00010 0.00000 0.00043 0.00043 2.12070 D1 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00002 D4 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D5 3.14151 0.00000 0.00000 0.00005 0.00005 3.14156 D6 -0.00011 0.00000 0.00000 0.00007 0.00007 -0.00004 D7 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00005 D8 3.14146 0.00000 0.00000 0.00008 0.00008 3.14154 D9 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D10 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D11 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D12 -3.14149 0.00000 0.00000 -0.00006 -0.00006 -3.14155 D13 3.14150 0.00000 0.00000 0.00006 0.00006 3.14156 D14 -0.00014 0.00000 0.00000 0.00010 0.00010 -0.00004 D15 -0.00014 0.00000 0.00000 0.00008 0.00008 -0.00006 D16 3.14141 0.00000 0.00000 0.00011 0.00011 3.14152 D17 -3.14153 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D18 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D19 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D20 -3.14152 0.00000 0.00000 -0.00005 -0.00005 -3.14157 D21 -3.14153 0.00000 0.00000 -0.00004 -0.00004 -3.14157 D22 0.00010 0.00000 0.00000 -0.00007 -0.00007 0.00003 D23 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00003 D24 -3.14147 0.00000 0.00000 -0.00007 -0.00007 -3.14155 Item Value Threshold Converged? Maximum Force 0.011275 0.000450 NO RMS Force 0.004206 0.000300 NO Maximum Displacement 0.046391 0.001800 NO RMS Displacement 0.016264 0.001200 NO Predicted change in Energy=-1.198257D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.569382 1.838743 0.000004 2 1 0 0.807809 -2.278593 -0.000021 3 1 0 -2.377291 0.439639 0.000025 4 7 0 -1.384631 0.256140 0.000011 5 7 0 0.470525 -1.327119 -0.000011 6 7 0 0.914038 1.070896 0.000000 7 5 0 -0.942285 -1.103990 0.000005 8 1 0 -1.717473 -2.012439 0.000014 9 5 0 -0.485057 1.368126 -0.000020 10 1 0 -0.884078 2.493722 -0.000068 11 5 0 1.427363 -0.264071 0.000027 12 1 0 2.601689 -0.481179 0.000089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.187177 0.000000 3 H 4.187328 4.187320 0.000000 4 N 3.351242 3.351368 1.009477 0.000000 5 N 3.351144 1.009487 3.351341 2.438917 0.000000 6 N 1.009487 3.351174 3.351318 2.438792 2.438684 7 B 3.868869 2.107729 2.107613 1.430253 1.430321 8 H 5.063103 2.539269 2.539301 2.292867 2.292815 9 B 2.107652 3.869117 2.107757 1.430296 2.859630 10 H 2.539382 5.063347 2.539477 2.292886 4.053860 11 B 2.107604 2.107640 3.869186 2.859708 1.430248 12 H 2.539231 2.539429 5.063412 4.053935 2.292918 6 7 8 9 10 6 N 0.000000 7 B 2.859382 0.000000 8 H 4.053617 1.194235 0.000000 9 B 1.430319 2.514044 3.598204 0.000000 10 H 2.292958 3.598183 4.582580 1.194230 0.000000 11 B 1.430259 2.514099 3.598164 2.514242 3.598358 12 H 2.292837 3.598283 4.582566 3.598323 4.582642 11 12 11 B 0.000000 12 H 1.194227 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.521212 -2.360578 0.000002 2 1 0 -1.783845 1.631691 -0.000024 3 1 0 2.305037 0.729088 0.000023 4 7 0 1.342582 0.424578 0.000008 5 7 0 -1.038994 0.950324 -0.000013 6 7 0 -0.303576 -1.374830 -0.000002 7 5 0 0.312952 1.417294 0.000002 8 1 0 0.570300 2.583471 0.000012 9 5 0 1.071086 -0.979714 -0.000022 10 1 0 1.952258 -1.785767 -0.000070 11 5 0 -1.384034 -0.437681 0.000025 12 1 0 -2.522641 -0.797894 0.000086 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2727956 5.2718803 2.6361690 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.8159328879 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 120 RedAO= T EigKep= 5.83D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mmo116\2nd Year\Labs\Computational\2ndyearlab\MOS_borazine_opt_new_631_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970238 -0.000002 -0.000003 -0.242153 Ang= -28.03 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=27364940. 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) = -242.684591941 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0096 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 0.000175576 0.000216057 0.000000005 2 1 0.000079625 -0.000265550 0.000000773 3 1 -0.000285764 0.000049945 -0.000000581 4 7 -0.000823847 0.000164628 -0.000000211 5 7 0.000188215 -0.000825399 0.000000763 6 7 0.000553732 0.000706169 0.000000326 7 5 0.000637358 0.000660116 -0.000000233 8 1 -0.000249875 -0.000279234 -0.000000171 9 5 0.000378646 -0.000869241 -0.000000327 10 1 -0.000118066 0.000350595 0.000000817 11 5 -0.000902814 0.000163754 -0.000000067 12 1 0.000367215 -0.000071841 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902814 RMS 0.000389674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480584 RMS 0.000233631 Search for a local minimum. Step number 2 out of a maximum of 64 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= -1.18D-03 DEPred=-1.20D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 7.72D-02 DXNew= 5.0454D-01 2.3161D-01 Trust test= 9.88D-01 RLast= 7.72D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01619 0.01619 0.01619 0.01619 0.01619 Eigenvalues --- 0.01619 0.01619 0.01619 0.01620 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21985 0.22000 0.22000 0.25046 0.25048 Eigenvalues --- 0.25049 0.35967 0.35970 0.38822 0.38837 Eigenvalues --- 0.38841 0.39805 0.44493 0.44495 0.44988 RFO step: Lambda=-9.13961832D-06 EMin= 1.61869375D-02 Quartic linear search produced a step of -0.02644. Iteration 1 RMS(Cart)= 0.00084566 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90765 0.00028 0.00048 0.00003 0.00051 1.90816 R2 1.90765 0.00028 0.00048 0.00003 0.00051 1.90816 R3 1.90764 0.00029 0.00048 0.00006 0.00053 1.90817 R4 2.70279 0.00029 0.00076 -0.00020 0.00056 2.70334 R5 2.70287 0.00031 0.00076 -0.00015 0.00061 2.70348 R6 2.70292 0.00021 0.00076 -0.00040 0.00036 2.70328 R7 2.70278 0.00034 0.00076 -0.00009 0.00067 2.70345 R8 2.70291 0.00023 0.00076 -0.00035 0.00041 2.70332 R9 2.70280 0.00031 0.00076 -0.00016 0.00060 2.70340 R10 2.25678 0.00037 0.00003 0.00142 0.00145 2.25822 R11 2.25677 0.00037 0.00003 0.00140 0.00143 2.25820 R12 2.25676 0.00037 0.00003 0.00142 0.00145 2.25821 A1 2.06802 0.00020 0.00001 0.00086 0.00087 2.06889 A2 2.06820 0.00022 0.00001 0.00099 0.00100 2.06920 A3 2.14697 -0.00042 -0.00003 -0.00185 -0.00187 2.14509 A4 2.06810 0.00021 0.00001 0.00093 0.00094 2.06904 A5 2.06806 0.00022 0.00001 0.00098 0.00099 2.06906 A6 2.14702 -0.00044 -0.00002 -0.00191 -0.00193 2.14509 A7 2.06798 0.00023 0.00002 0.00095 0.00097 2.06894 A8 2.06799 0.00025 0.00001 0.00113 0.00115 2.06913 A9 2.14722 -0.00048 -0.00003 -0.00208 -0.00211 2.14511 A10 2.04187 0.00042 0.00002 0.00183 0.00186 2.04373 A11 2.12075 -0.00021 -0.00001 -0.00091 -0.00092 2.11982 A12 2.12057 -0.00021 -0.00001 -0.00092 -0.00093 2.11964 A13 2.04166 0.00046 0.00003 0.00198 0.00201 2.04367 A14 2.12072 -0.00023 -0.00001 -0.00102 -0.00103 2.11969 A15 2.12080 -0.00022 -0.00002 -0.00097 -0.00098 2.11982 A16 2.04164 0.00046 0.00003 0.00202 0.00205 2.04368 A17 2.12085 -0.00023 -0.00001 -0.00097 -0.00099 2.11986 A18 2.12070 -0.00024 -0.00001 -0.00105 -0.00106 2.11964 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 D4 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D5 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D6 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D7 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D8 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D9 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D12 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D13 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D14 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00001 D15 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D16 3.14152 0.00000 0.00000 0.00006 0.00005 3.14157 D17 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D18 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 D19 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D20 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D21 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D22 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 D23 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 D24 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.002536 0.001800 NO RMS Displacement 0.000845 0.001200 YES Predicted change in Energy=-5.526677D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.570285 1.839962 0.000005 2 1 0 0.808163 -2.279935 0.000021 3 1 0 -2.378594 0.439826 -0.000011 4 7 0 -1.385649 0.256310 -0.000004 5 7 0 0.470804 -1.328204 0.000010 6 7 0 0.914825 1.071860 0.000002 7 5 0 -0.941981 -1.103700 0.000004 8 1 0 -1.717684 -2.012717 0.000007 9 5 0 -0.484793 1.367674 -0.000011 10 1 0 -0.884137 2.493959 -0.000032 11 5 0 1.426838 -0.263953 0.000019 12 1 0 2.601915 -0.481208 0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.189794 0.000000 3 H 4.189752 4.189573 0.000000 4 N 3.353431 3.353410 1.009760 0.000000 5 N 3.353525 1.009755 3.353356 2.440718 0.000000 6 N 1.009756 3.353492 3.353517 2.440759 2.440791 7 B 3.869964 2.108681 2.108632 1.430548 1.430512 8 H 5.064965 2.539943 2.540034 2.293193 2.293041 9 B 2.108649 3.869986 2.108882 1.430619 2.860232 10 H 2.540059 5.064972 2.540248 2.293161 4.055218 11 B 2.108799 2.108777 3.869963 2.860203 1.430605 12 H 2.540096 2.540269 5.064955 4.055195 2.293259 6 7 8 9 10 6 N 0.000000 7 B 2.860208 0.000000 8 H 4.055209 1.195001 0.000000 9 B 1.430538 2.513307 3.598203 0.000000 10 H 2.293171 3.598123 4.583113 1.194986 0.000000 11 B 1.430578 2.513261 3.598082 2.513273 3.598150 12 H 2.293096 3.598152 4.583062 3.598074 4.583032 11 12 11 B 0.000000 12 H 1.194992 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 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 2.330370 -0.648568 0.000001 2 1 0 -1.726965 -1.693751 0.000017 3 1 0 -0.603588 2.342404 -0.000014 4 7 0 -0.351537 1.364607 -0.000008 5 7 0 -1.006064 -0.986711 0.000007 6 7 0 1.357573 -0.377876 -0.000001 7 5 0 -1.397884 0.389094 0.000000 8 1 0 -2.549147 0.709440 0.000003 9 5 0 1.035970 1.016043 -0.000015 10 1 0 1.889043 1.852858 -0.000035 11 5 0 0.361973 -1.405170 0.000015 12 1 0 0.660187 -2.562354 0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2694176 5.2691161 2.6346334 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7573448037 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 120 RedAO= T EigKep= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mmo116\2nd Year\Labs\Computational\2ndyearlab\MOS_borazine_opt_new_631_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.726001 0.000001 -0.000001 -0.687693 Ang= 86.90 deg. Keep R1 ints in memory in canonical form, NReq=27364940. 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) = -242.684607065 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0096 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 -0.000005860 -0.000033535 -0.000000044 2 1 -0.000007135 0.000032816 -0.000000012 3 1 0.000038261 0.000009022 -0.000000060 4 7 -0.000253728 0.000058199 -0.000000116 5 7 0.000176867 -0.000236898 0.000000310 6 7 0.000174247 0.000196620 0.000000121 7 5 0.000164355 0.000184658 0.000000008 8 1 -0.000043190 -0.000031534 -0.000000052 9 5 0.000006520 -0.000247995 -0.000000391 10 1 -0.000012561 0.000051925 0.000000298 11 5 -0.000288720 0.000034230 0.000000283 12 1 0.000050946 -0.000017509 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288720 RMS 0.000111033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129852 RMS 0.000051359 Search for a local minimum. Step number 3 out of a maximum of 64 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= -1.51D-05 DEPred=-5.53D-06 R= 2.74D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-03 DXNew= 5.0454D-01 1.9900D-02 Trust test= 2.74D+00 RLast= 6.63D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01619 0.01619 0.01619 0.01619 0.01619 Eigenvalues --- 0.01619 0.01619 0.01619 0.01620 0.15648 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16828 0.22000 0.22061 0.25018 0.25048 Eigenvalues --- 0.25049 0.35968 0.35980 0.38792 0.38836 Eigenvalues --- 0.38839 0.40488 0.44493 0.44495 0.46934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.44743074D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25463 -0.25463 Iteration 1 RMS(Cart)= 0.00023856 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90816 -0.00003 0.00013 -0.00023 -0.00010 1.90806 R2 1.90816 -0.00003 0.00013 -0.00024 -0.00011 1.90805 R3 1.90817 -0.00004 0.00014 -0.00025 -0.00012 1.90805 R4 2.70334 0.00003 0.00014 -0.00007 0.00007 2.70341 R5 2.70348 -0.00002 0.00016 -0.00027 -0.00011 2.70337 R6 2.70328 0.00005 0.00009 0.00003 0.00013 2.70340 R7 2.70345 -0.00004 0.00017 -0.00035 -0.00018 2.70328 R8 2.70332 0.00005 0.00011 0.00000 0.00011 2.70343 R9 2.70340 0.00001 0.00015 -0.00015 0.00000 2.70340 R10 2.25822 0.00005 0.00037 -0.00007 0.00030 2.25852 R11 2.25820 0.00005 0.00036 -0.00006 0.00030 2.25850 R12 2.25821 0.00005 0.00037 -0.00006 0.00030 2.25851 A1 2.06889 0.00007 0.00022 0.00026 0.00048 2.06937 A2 2.06920 0.00004 0.00026 -0.00005 0.00021 2.06941 A3 2.14509 -0.00011 -0.00048 -0.00021 -0.00069 2.14440 A4 2.06904 0.00007 0.00024 0.00017 0.00041 2.06945 A5 2.06906 0.00006 0.00025 0.00013 0.00039 2.06944 A6 2.14509 -0.00013 -0.00049 -0.00031 -0.00080 2.14429 A7 2.06894 0.00007 0.00025 0.00022 0.00047 2.06941 A8 2.06913 0.00003 0.00029 -0.00012 0.00017 2.06931 A9 2.14511 -0.00010 -0.00054 -0.00010 -0.00064 2.14447 A10 2.04373 0.00012 0.00047 0.00029 0.00076 2.04449 A11 2.11982 -0.00008 -0.00024 -0.00028 -0.00052 2.11931 A12 2.11964 -0.00004 -0.00024 -0.00001 -0.00025 2.11939 A13 2.04367 0.00010 0.00051 0.00010 0.00061 2.04428 A14 2.11969 -0.00004 -0.00026 0.00003 -0.00023 2.11946 A15 2.11982 -0.00006 -0.00025 -0.00013 -0.00038 2.11944 A16 2.04368 0.00012 0.00052 0.00023 0.00075 2.04444 A17 2.11986 -0.00007 -0.00025 -0.00022 -0.00047 2.11939 A18 2.11964 -0.00005 -0.00027 -0.00001 -0.00028 2.11936 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 D6 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D7 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D8 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14159 D9 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D12 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D13 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D14 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D15 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D16 3.14157 0.00000 0.00001 0.00001 0.00002 -3.14159 D17 -3.14159 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D18 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D21 -3.14159 0.00000 -0.00001 0.00000 0.00000 -3.14159 D22 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 D23 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D24 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000597 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-4.208091D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.0098 -DE/DX = 0.0 ! ! R2 R(2,5) 1.0098 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0098 -DE/DX = 0.0 ! ! R4 R(4,7) 1.4305 -DE/DX = 0.0 ! ! R5 R(4,9) 1.4306 -DE/DX = 0.0 ! ! R6 R(5,7) 1.4305 -DE/DX = 0.0001 ! ! R7 R(5,11) 1.4306 -DE/DX = 0.0 ! ! R8 R(6,9) 1.4305 -DE/DX = 0.0 ! ! R9 R(6,11) 1.4306 -DE/DX = 0.0 ! ! R10 R(7,8) 1.195 -DE/DX = 0.0001 ! ! R11 R(9,10) 1.195 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.195 -DE/DX = 0.0001 ! ! A1 A(3,4,7) 118.5388 -DE/DX = 0.0001 ! ! A2 A(3,4,9) 118.5565 -DE/DX = 0.0 ! ! A3 A(7,4,9) 122.9047 -DE/DX = -0.0001 ! ! A4 A(2,5,7) 118.5472 -DE/DX = 0.0001 ! ! A5 A(2,5,11) 118.5483 -DE/DX = 0.0001 ! ! A6 A(7,5,11) 122.9046 -DE/DX = -0.0001 ! ! A7 A(1,6,9) 118.5417 -DE/DX = 0.0001 ! ! A8 A(1,6,11) 118.5526 -DE/DX = 0.0 ! ! A9 A(9,6,11) 122.9057 -DE/DX = -0.0001 ! ! A10 A(4,7,5) 117.0969 -DE/DX = 0.0001 ! ! A11 A(4,7,8) 121.4569 -DE/DX = -0.0001 ! ! A12 A(5,7,8) 121.4462 -DE/DX = 0.0 ! ! A13 A(4,9,6) 117.0937 -DE/DX = 0.0001 ! ! A14 A(4,9,10) 121.4494 -DE/DX = 0.0 ! ! A15 A(6,9,10) 121.4569 -DE/DX = -0.0001 ! ! A16 A(5,11,6) 117.0945 -DE/DX = 0.0001 ! ! A17 A(5,11,12) 121.459 -DE/DX = -0.0001 ! ! A18 A(6,11,12) 121.4465 -DE/DX = 0.0 ! ! D1 D(3,4,7,5) 179.9999 -DE/DX = 0.0 ! ! D2 D(3,4,7,8) -0.0002 -DE/DX = 0.0 ! ! D3 D(9,4,7,5) 0.0002 -DE/DX = 0.0 ! ! D4 D(9,4,7,8) -179.9999 -DE/DX = 0.0 ! ! D5 D(3,4,9,6) -180.0002 -DE/DX = 0.0 ! ! D6 D(3,4,9,10) -0.0005 -DE/DX = 0.0 ! ! D7 D(7,4,9,6) -0.0005 -DE/DX = 0.0 ! ! D8 D(7,4,9,10) -180.0008 -DE/DX = 0.0 ! ! D9 D(2,5,7,4) 179.9997 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -0.0002 -DE/DX = 0.0 ! ! D11 D(11,5,7,4) 0.0005 -DE/DX = 0.0 ! ! D12 D(11,5,7,8) -179.9994 -DE/DX = 0.0 ! ! D13 D(2,5,11,6) 180.0 -DE/DX = 0.0 ! ! D14 D(2,5,11,12) -0.0003 -DE/DX = 0.0 ! ! D15 D(7,5,11,6) -0.0008 -DE/DX = 0.0 ! ! D16 D(7,5,11,12) -180.0011 -DE/DX = 0.0 ! ! D17 D(1,6,9,4) -179.9996 -DE/DX = 0.0 ! ! D18 D(1,6,9,10) 0.0007 -DE/DX = 0.0 ! ! D19 D(11,6,9,4) 0.0002 -DE/DX = 0.0 ! ! D20 D(11,6,9,10) 180.0004 -DE/DX = 0.0 ! ! D21 D(1,6,11,5) -179.9998 -DE/DX = 0.0 ! ! D22 D(1,6,11,12) 0.0005 -DE/DX = 0.0 ! ! D23 D(9,6,11,5) 0.0005 -DE/DX = 0.0 ! ! D24 D(9,6,11,12) 180.0008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.570285 1.839962 0.000005 2 1 0 0.808163 -2.279935 0.000021 3 1 0 -2.378594 0.439826 -0.000011 4 7 0 -1.385649 0.256310 -0.000004 5 7 0 0.470804 -1.328204 0.000010 6 7 0 0.914825 1.071860 0.000002 7 5 0 -0.941981 -1.103700 0.000004 8 1 0 -1.717684 -2.012717 0.000007 9 5 0 -0.484793 1.367674 -0.000011 10 1 0 -0.884137 2.493959 -0.000032 11 5 0 1.426838 -0.263953 0.000019 12 1 0 2.601915 -0.481208 0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.189794 0.000000 3 H 4.189752 4.189573 0.000000 4 N 3.353431 3.353410 1.009760 0.000000 5 N 3.353525 1.009755 3.353356 2.440718 0.000000 6 N 1.009756 3.353492 3.353517 2.440759 2.440791 7 B 3.869964 2.108681 2.108632 1.430548 1.430512 8 H 5.064965 2.539943 2.540034 2.293193 2.293041 9 B 2.108649 3.869986 2.108882 1.430619 2.860232 10 H 2.540059 5.064972 2.540248 2.293161 4.055218 11 B 2.108799 2.108777 3.869963 2.860203 1.430605 12 H 2.540096 2.540269 5.064955 4.055195 2.293259 6 7 8 9 10 6 N 0.000000 7 B 2.860208 0.000000 8 H 4.055209 1.195001 0.000000 9 B 1.430538 2.513307 3.598203 0.000000 10 H 2.293171 3.598123 4.583113 1.194986 0.000000 11 B 1.430578 2.513261 3.598082 2.513273 3.598150 12 H 2.293096 3.598152 4.583062 3.598074 4.583032 11 12 11 B 0.000000 12 H 1.194992 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 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 2.330370 -0.648568 0.000001 2 1 0 -1.726965 -1.693751 0.000017 3 1 0 -0.603588 2.342404 -0.000014 4 7 0 -0.351537 1.364607 -0.000008 5 7 0 -1.006064 -0.986711 0.000007 6 7 0 1.357573 -0.377876 -0.000001 7 5 0 -1.397884 0.389094 0.000000 8 1 0 -2.549147 0.709440 0.000003 9 5 0 1.035970 1.016043 -0.000015 10 1 0 1.889043 1.852858 -0.000035 11 5 0 0.361973 -1.405170 0.000015 12 1 0 0.660187 -2.562354 0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2694176 5.2691161 2.6346334 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -14.31545 -14.31544 -14.31543 -6.74679 -6.74678 Alpha occ. eigenvalues -- -6.74676 -0.88856 -0.83513 -0.83511 -0.55131 Alpha occ. eigenvalues -- -0.52458 -0.52457 -0.43394 -0.43392 -0.43200 Alpha occ. eigenvalues -- -0.38649 -0.36133 -0.32000 -0.31998 -0.27591 Alpha occ. eigenvalues -- -0.27589 Alpha virt. eigenvalues -- 0.02422 0.02424 0.08954 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12497 0.16893 0.19640 0.19641 0.24247 Alpha virt. eigenvalues -- 0.27177 0.27179 0.28681 0.34579 0.34579 Alpha virt. eigenvalues -- 0.42098 0.45498 0.45500 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50089 0.55304 0.55305 0.63682 0.67026 Alpha virt. eigenvalues -- 0.76394 0.76398 0.79022 0.79022 0.83799 Alpha virt. eigenvalues -- 0.83801 0.87410 0.88020 0.88492 0.88905 Alpha virt. eigenvalues -- 0.88906 1.02088 1.07237 1.07240 1.09348 Alpha virt. eigenvalues -- 1.11046 1.12916 1.20950 1.20952 1.24716 Alpha virt. eigenvalues -- 1.24717 1.30871 1.30872 1.31022 1.42176 Alpha virt. eigenvalues -- 1.42182 1.49856 1.66290 1.74486 1.74487 Alpha virt. eigenvalues -- 1.80262 1.80265 1.84789 1.84792 1.91401 Alpha virt. eigenvalues -- 1.93280 1.93285 1.98886 2.14882 2.14887 Alpha virt. eigenvalues -- 2.29924 2.32515 2.33074 2.33077 2.34729 Alpha virt. eigenvalues -- 2.34730 2.35644 2.37698 2.37702 2.44107 Alpha virt. eigenvalues -- 2.47255 2.49638 2.49641 2.59837 2.59838 Alpha virt. eigenvalues -- 2.71122 2.71124 2.73527 2.90065 2.90067 Alpha virt. eigenvalues -- 2.90145 3.11296 3.14819 3.14821 3.15236 Alpha virt. eigenvalues -- 3.44242 3.44246 3.56542 3.62927 3.62931 Alpha virt. eigenvalues -- 4.02027 4.16612 4.16615 4.31354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455381 -0.000108 -0.000108 0.002247 0.002246 0.356170 2 H -0.000108 0.455358 -0.000108 0.002247 0.356169 0.002246 3 H -0.000108 -0.000108 0.455391 0.356166 0.002247 0.002247 4 N 0.002247 0.002247 0.356166 6.334870 -0.026701 -0.026697 5 N 0.002246 0.356169 0.002247 -0.026701 6.335028 -0.026694 6 N 0.356170 0.002246 0.002247 -0.026697 -0.026694 6.334816 7 B 0.000833 -0.030046 -0.030061 0.460225 0.460216 -0.017036 8 H 0.000008 -0.003449 -0.003448 -0.037297 -0.037314 -0.000062 9 B -0.030063 0.000832 -0.030050 0.460210 -0.017031 0.460244 10 H -0.003451 0.000008 -0.003449 -0.037299 -0.000062 -0.037297 11 B -0.030048 -0.030044 0.000833 -0.017036 0.460184 0.460211 12 H -0.003447 -0.003447 0.000008 -0.000062 -0.037300 -0.037304 7 8 9 10 11 12 1 H 0.000833 0.000008 -0.030063 -0.003451 -0.030048 -0.003447 2 H -0.030046 -0.003449 0.000832 0.000008 -0.030044 -0.003447 3 H -0.030061 -0.003448 -0.030050 -0.003449 0.000833 0.000008 4 N 0.460225 -0.037297 0.460210 -0.037299 -0.017036 -0.000062 5 N 0.460216 -0.037314 -0.017031 -0.000062 0.460184 -0.037300 6 N -0.017036 -0.000062 0.460244 -0.037297 0.460211 -0.037304 7 B 3.477709 0.383123 -0.009009 0.002906 -0.009040 0.002904 8 H 0.383123 0.779521 0.002906 -0.000098 0.002906 -0.000098 9 B -0.009009 0.002906 3.477811 0.383135 -0.009011 0.002907 10 H 0.002906 -0.000098 0.383135 0.779480 0.002906 -0.000098 11 B -0.009040 0.002906 -0.009011 0.002906 3.477673 0.383120 12 H 0.002904 -0.000098 0.002907 -0.000098 0.383120 0.779497 Mulliken charges: 1 1 H 0.250341 2 H 0.250343 3 H 0.250332 4 N -0.470874 5 N -0.470987 6 N -0.470842 7 B 0.307276 8 H -0.086697 9 B 0.307122 10 H -0.086681 11 B 0.307347 12 H -0.086680 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N -0.220542 5 N -0.220644 6 N -0.220501 7 B 0.220579 9 B 0.220441 11 B 0.220667 Electronic spatial extent (au): = 476.2015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2425 YY= -33.2432 ZZ= -36.8212 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1931 YY= 1.1924 ZZ= -2.3856 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.8723 YYY= 10.4596 ZZZ= 0.0000 XYY= -9.8716 XXY= -10.4605 XXZ= 0.0001 XZZ= -0.0001 YZZ= -0.0005 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8651 YYYY= -303.8549 ZZZZ= -36.6052 XXXY= 0.0014 XXXZ= 0.0005 YYYX= -0.0039 YYYZ= 0.0015 ZZZX= 0.0004 ZZZY= 0.0015 XXYY= -101.2844 XXZZ= -61.7502 YYZZ= -61.7475 XXYZ= 0.0004 YYXZ= 0.0001 ZZXY= -0.0004 N-N= 1.977573448037D+02 E-N=-9.595181484590D+02 KE= 2.403807889855D+02 1|1| IMPERIAL COLLEGE-CHWS-107|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|MMO116|04 -May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity||Borazine optimi sation 631G dp||0,1|H,1.5702849345,1.8399615321,0.0000046969|H,0.80816 34676,-2.2799351389,0.0000206654|H,-2.3785935294,0.4398263444,-0.00001 06163|N,-1.3856494815,0.2563104631,-0.000004472|N,0.4708037699,-1.3282 036975,0.0000100756|N,0.9148253351,1.0718597936,0.0000024907|B,-0.9419 813285,-1.1036995812,0.0000039737|H,-1.7176840466,-2.0127170782,0.0000 069873|B,-0.4847932395,1.3676743766,-0.0000110738|H,-0.8841372006,2.49 39589061,-0.0000319165|B,1.4268379444,-0.2639532145,0.0000185178|H,2.6 019153744,-0.4812077056,0.0000436714||Version=EM64W-G09RevD.01|State=1 -A|HF=-242.6846071|RMSD=6.149e-009|RMSF=1.110e-004|Dipole=0.00015,0.00 00465,0.0000029|Quadrupole=0.8868517,0.8867715,-1.7736232,0.0003692,0. 0000042,-0.0000024|PG=C01 [X(B3H6N3)]||@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 2 minutes 23.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 04 14:53:31 2018.