Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10560. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 21-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sim_nh3bh3_631g.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; ------------------- NH3BH3 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.08847 0.93172 0.26331 H -1.08858 -0.23783 -0.93852 H -1.08848 -0.69388 0.67523 H 1.25496 -1.1267 -0.31828 H 1.25491 0.83902 -0.81659 H 1.25494 0.28772 1.13489 N -0.74386 0. 0.00001 B 0.94154 -0.00001 -0.00002 Add virtual bond connecting atoms B8 and N7 Dist= 3.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0277 estimate D2E/DX2 ! ! R2 R(2,7) 1.0277 estimate D2E/DX2 ! ! R3 R(3,7) 1.0277 estimate D2E/DX2 ! ! R4 R(4,8) 1.212 estimate D2E/DX2 ! ! R5 R(5,8) 1.212 estimate D2E/DX2 ! ! R6 R(6,8) 1.212 estimate D2E/DX2 ! ! R7 R(7,8) 1.6854 estimate D2E/DX2 ! ! A1 A(1,7,2) 109.3469 estimate D2E/DX2 ! ! A2 A(1,7,3) 109.3501 estimate D2E/DX2 ! ! A3 A(1,7,8) 109.5925 estimate D2E/DX2 ! ! A4 A(2,7,3) 109.3463 estimate D2E/DX2 ! ! A5 A(2,7,8) 109.5973 estimate D2E/DX2 ! ! A6 A(3,7,8) 109.5934 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.563 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.5594 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.9872 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.5575 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.9846 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.9847 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9938 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0024 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9941 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0066 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9972 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9937 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9927 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9966 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.088467 0.931718 0.263307 2 1 0 -1.088577 -0.237829 -0.938519 3 1 0 -1.088481 -0.693881 0.675233 4 1 0 1.254958 -1.126698 -0.318282 5 1 0 1.254908 0.839023 -0.816588 6 1 0 1.254941 0.287717 1.134886 7 7 0 -0.743855 -0.000001 0.000007 8 5 0 0.941540 -0.000008 -0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.676969 0.000000 3 H 1.676978 1.676955 0.000000 4 H 3.172848 2.582042 2.581881 0.000000 5 H 2.581893 2.581937 3.172822 2.027897 0.000000 6 H 2.581850 3.172898 2.581945 2.027873 2.027853 7 N 1.027708 1.027729 1.027700 2.316464 2.316429 8 B 2.249085 2.249160 2.249090 1.212004 1.212007 6 7 8 6 H 0.000000 7 N 2.316445 0.000000 8 B 1.212028 1.685395 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 1.088467 -0.933716 0.256132 2 1 0 1.088577 0.245041 -0.936662 3 1 0 1.088481 0.688667 0.680550 4 1 0 -1.254958 1.129113 -0.309606 5 1 0 -1.254908 -0.832717 -0.823017 6 1 0 -1.254941 -0.296438 1.132640 7 7 0 0.743855 0.000001 0.000007 8 5 0 -0.941540 0.000008 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4175732 17.2281431 17.2280560 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 40.1376101323 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= 8.65D-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=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=2587155. 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) = -83.2241528288 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0112 ********************************************************************** 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 -- -14.41457 -6.67628 -0.94080 -0.54611 -0.54609 Alpha occ. eigenvalues -- -0.49797 -0.34587 -0.26676 -0.26675 Alpha virt. eigenvalues -- 0.02593 0.10394 0.10394 0.18158 0.22016 Alpha virt. eigenvalues -- 0.22017 0.24730 0.45527 0.45527 0.47667 Alpha virt. eigenvalues -- 0.65629 0.65630 0.66521 0.77393 0.79729 Alpha virt. eigenvalues -- 0.79730 0.88830 0.95517 0.95519 0.99808 Alpha virt. eigenvalues -- 1.18455 1.18456 1.43349 1.54805 1.54806 Alpha virt. eigenvalues -- 1.65033 1.76130 1.76131 1.99110 2.08692 Alpha virt. eigenvalues -- 2.15472 2.15474 2.27413 2.27416 2.29053 Alpha virt. eigenvalues -- 2.44025 2.44028 2.45317 2.67339 2.68974 Alpha virt. eigenvalues -- 2.68976 2.89201 2.89202 3.03028 3.15386 Alpha virt. eigenvalues -- 3.21203 3.21205 3.37950 3.37952 3.64044 Alpha virt. eigenvalues -- 4.10502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.415183 -0.020342 -0.020339 0.003146 -0.001276 -0.001277 2 H -0.020342 0.415198 -0.020342 -0.001276 -0.001277 0.003146 3 H -0.020339 -0.020342 0.415187 -0.001277 0.003146 -0.001277 4 H 0.003146 -0.001276 -0.001277 0.764816 -0.020290 -0.020291 5 H -0.001276 -0.001277 0.003146 -0.020290 0.764835 -0.020296 6 H -0.001277 0.003146 -0.001277 -0.020291 -0.020296 0.764839 7 N 0.336988 0.336982 0.336987 -0.026730 -0.026733 -0.026731 8 B -0.017476 -0.017474 -0.017476 0.417163 0.417160 0.417158 7 8 1 H 0.336988 -0.017476 2 H 0.336982 -0.017474 3 H 0.336987 -0.017476 4 H -0.026730 0.417163 5 H -0.026733 0.417160 6 H -0.026731 0.417158 7 N 6.490213 0.180333 8 B 0.180333 3.589669 Mulliken charges: 1 1 H 0.305392 2 H 0.305385 3 H 0.305389 4 H -0.115260 5 H -0.115269 6 H -0.115271 7 N -0.601310 8 B 0.030944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314856 8 B -0.314856 Electronic spatial extent (au): = 119.1575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5118 Y= 0.0001 Z= 0.0000 Tot= 5.5118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3225 YY= -15.5139 ZZ= -15.5142 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5390 YY= 0.2696 ZZ= 0.2694 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.1152 YYY= -1.1600 ZZZ= -1.2017 XYY= 8.1962 XXY= 0.0002 XXZ= -0.0003 XZZ= 8.1963 YZZ= 1.1601 YYZ= 1.2020 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.9088 YYYY= -34.3548 ZZZZ= -34.3550 XXXY= 0.0002 XXXZ= -0.0005 YYYX= -0.6036 YYYZ= 0.0000 ZZZX= -0.6256 ZZZY= 0.0001 XXYY= -23.7809 XXZZ= -23.7808 YYZZ= -11.4517 XXYZ= 0.0000 YYXZ= 0.6255 ZZXY= 0.6035 N-N= 4.013761013234D+01 E-N=-2.723318401400D+02 KE= 8.229894814254D+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 0.000314951 -0.008844193 -0.002501773 2 1 0.000325370 0.002265286 0.008919414 3 1 0.000320127 0.006585740 -0.006402771 4 1 -0.001353638 0.000690958 0.000196807 5 1 -0.001355481 -0.000518895 0.000500487 6 1 -0.001357309 -0.000182410 -0.000701807 7 7 0.002977151 -0.000005163 -0.000015288 8 5 0.000128828 0.000008676 0.000004930 ------------------------------------------------------------------- Cartesian Forces: Max 0.008919414 RMS 0.003352829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008778720 RMS 0.003299839 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 0.05692 0.05693 0.06534 0.06534 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18725 0.23808 0.23809 0.23809 Eigenvalues --- 0.43128 0.43131 0.43132 RFO step: Lambda=-9.74207224D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01233210 RMS(Int)= 0.00018856 Iteration 2 RMS(Cart)= 0.00020973 RMS(Int)= 0.00007244 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94209 -0.00876 0.00000 -0.02028 -0.02028 1.92181 R2 1.94213 -0.00878 0.00000 -0.02031 -0.02031 1.92182 R3 1.94207 -0.00876 0.00000 -0.02027 -0.02027 1.92181 R4 2.29036 -0.00104 0.00000 -0.00437 -0.00437 2.28599 R5 2.29036 -0.00105 0.00000 -0.00438 -0.00438 2.28598 R6 2.29040 -0.00105 0.00000 -0.00440 -0.00440 2.28600 R7 3.18493 -0.00394 0.00000 -0.02092 -0.02092 3.16402 A1 1.90846 -0.00270 0.00000 -0.01681 -0.01695 1.89151 A2 1.90852 -0.00270 0.00000 -0.01679 -0.01693 1.89159 A3 1.91275 0.00269 0.00000 0.01673 0.01658 1.92933 A4 1.90845 -0.00270 0.00000 -0.01674 -0.01688 1.89158 A5 1.91283 0.00269 0.00000 0.01670 0.01655 1.92939 A6 1.91277 0.00268 0.00000 0.01668 0.01654 1.92930 A7 1.98205 0.00126 0.00000 0.00782 0.00775 1.98979 A8 1.98199 0.00126 0.00000 0.00780 0.00773 1.98971 A9 1.83237 -0.00154 0.00000 -0.00958 -0.00964 1.82274 A10 1.98195 0.00126 0.00000 0.00787 0.00780 1.98975 A11 1.83233 -0.00154 0.00000 -0.00957 -0.00963 1.82270 A12 1.83233 -0.00154 0.00000 -0.00958 -0.00964 1.82269 D1 3.14148 0.00000 0.00000 0.00005 0.00005 3.14153 D2 -1.04724 0.00000 0.00000 0.00004 0.00004 -1.04720 D3 1.04709 0.00000 0.00000 0.00008 0.00008 1.04718 D4 -1.04731 0.00000 0.00000 0.00002 0.00002 -1.04729 D5 1.04715 0.00000 0.00000 0.00001 0.00001 1.04716 D6 3.14148 0.00000 0.00000 0.00005 0.00005 3.14154 D7 1.04707 0.00000 0.00000 0.00005 0.00005 1.04713 D8 3.14153 0.00000 0.00000 0.00004 0.00004 3.14158 D9 -1.04732 0.00000 0.00000 0.00009 0.00009 -1.04723 Item Value Threshold Converged? Maximum Force 0.008779 0.000450 NO RMS Force 0.003300 0.000300 NO Maximum Displacement 0.029127 0.001800 NO RMS Displacement 0.012425 0.001200 NO Predicted change in Energy=-4.889765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.086146 0.916432 0.258950 2 1 0 -1.086213 -0.233930 -0.923106 3 1 0 -1.086111 -0.682476 0.664190 4 1 0 1.246589 -1.127384 -0.318493 5 1 0 1.246540 0.839549 -0.817089 6 1 0 1.246557 0.287849 1.135589 7 7 0 -0.729287 0.000001 0.000004 8 5 0 0.945038 0.000001 -0.000018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.649420 0.000000 3 H 1.649462 1.649455 0.000000 4 H 3.154723 2.570172 2.570039 0.000000 5 H 2.570057 2.570084 3.154681 2.029144 0.000000 6 H 2.570042 3.154725 2.570037 2.029098 2.029119 7 N 1.016979 1.016982 1.016976 2.297069 2.297037 8 B 2.243349 2.243388 2.243326 1.209693 1.209690 6 7 8 6 H 0.000000 7 N 2.297035 0.000000 8 B 1.209700 1.674325 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 1.091785 -0.630461 0.713726 2 1 0 1.091841 -0.302884 -0.902839 3 1 0 1.091743 0.933358 0.189135 4 1 0 -1.240963 0.775627 -0.877966 5 1 0 -1.240906 -1.148184 -0.232695 6 1 0 -1.240919 0.372549 1.110694 7 7 0 0.734920 0.000006 -0.000001 8 5 0 -0.939405 -0.000010 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3335938 17.4412458 17.4411322 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 40.4103790291 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= 8.44D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sim_nh3bh3_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.958305 0.285747 -0.000003 -0.000003 Ang= 33.21 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=2587155. 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) = -83.2246593748 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 -0.001052516 0.000489309 0.000144796 2 1 -0.001054671 -0.000135058 -0.000487213 3 1 -0.001060546 -0.000368316 0.000360131 4 1 0.000144711 0.000062647 0.000014295 5 1 0.000147153 -0.000042253 0.000039012 6 1 0.000154182 -0.000009163 -0.000065763 7 7 0.004000191 0.000007106 -0.000018347 8 5 -0.001278504 -0.000004272 0.000013089 ------------------------------------------------------------------- Cartesian Forces: Max 0.004000191 RMS 0.000953964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000853499 RMS 0.000485263 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= -5.07D-04 DEPred=-4.89D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.22D-02 DXNew= 5.0454D-01 1.8661D-01 Trust test= 1.04D+00 RLast= 6.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05516 0.05517 0.06631 0.06631 Eigenvalues --- 0.13533 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16380 0.18430 0.23808 0.23809 0.23815 Eigenvalues --- 0.43129 0.43131 0.49117 RFO step: Lambda=-3.30129233D-05 EMin= 2.29999967D-03 Quartic linear search produced a step of 0.03336. Iteration 1 RMS(Cart)= 0.00219073 RMS(Int)= 0.00001216 Iteration 2 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000880 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92181 0.00085 -0.00068 0.00203 0.00136 1.92317 R2 1.92182 0.00084 -0.00068 0.00203 0.00135 1.92316 R3 1.92181 0.00085 -0.00068 0.00205 0.00137 1.92318 R4 2.28599 -0.00003 -0.00015 -0.00011 -0.00025 2.28573 R5 2.28598 -0.00002 -0.00015 -0.00008 -0.00023 2.28575 R6 2.28600 -0.00002 -0.00015 -0.00010 -0.00025 2.28575 R7 3.16402 -0.00083 -0.00070 -0.00458 -0.00527 3.15874 A1 1.89151 -0.00077 -0.00057 -0.00493 -0.00552 1.88600 A2 1.89159 -0.00078 -0.00056 -0.00503 -0.00561 1.88598 A3 1.92933 0.00074 0.00055 0.00479 0.00533 1.93466 A4 1.89158 -0.00078 -0.00056 -0.00505 -0.00563 1.88595 A5 1.92939 0.00075 0.00055 0.00482 0.00535 1.93474 A6 1.92930 0.00075 0.00055 0.00483 0.00537 1.93467 A7 1.98979 -0.00018 0.00026 -0.00117 -0.00091 1.98888 A8 1.98971 -0.00018 0.00026 -0.00111 -0.00086 1.98885 A9 1.82274 0.00022 -0.00032 0.00141 0.00108 1.82382 A10 1.98975 -0.00018 0.00026 -0.00118 -0.00092 1.98882 A11 1.82270 0.00022 -0.00032 0.00143 0.00110 1.82380 A12 1.82269 0.00023 -0.00032 0.00153 0.00121 1.82390 D1 3.14153 0.00000 0.00000 0.00008 0.00009 -3.14157 D2 -1.04720 0.00000 0.00000 0.00003 0.00003 -1.04717 D3 1.04718 0.00000 0.00000 0.00002 0.00003 1.04720 D4 -1.04729 0.00000 0.00000 0.00016 0.00016 -1.04713 D5 1.04716 0.00000 0.00000 0.00011 0.00011 1.04727 D6 3.14154 0.00000 0.00000 0.00010 0.00010 -3.14155 D7 1.04713 0.00000 0.00000 0.00012 0.00012 1.04725 D8 3.14158 0.00000 0.00000 0.00007 0.00007 -3.14154 D9 -1.04723 0.00000 0.00000 0.00006 0.00006 -1.04717 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.005508 0.001800 NO RMS Displacement 0.002191 0.001200 NO Predicted change in Energy=-1.712655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.088564 0.915238 0.258576 2 1 0 -1.088622 -0.233705 -0.921888 3 1 0 -1.088575 -0.681546 0.663330 4 1 0 1.247959 -1.126916 -0.318414 5 1 0 1.247944 0.839246 -0.816723 6 1 0 1.248037 0.287719 1.135148 7 7 0 -0.726373 0.000001 -0.000010 8 5 0 0.945161 0.000005 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.647290 0.000000 3 H 1.647285 1.647264 0.000000 4 H 3.156367 2.573251 2.573241 0.000000 5 H 2.573190 2.573290 3.156372 2.028326 0.000000 6 H 2.573298 3.156463 2.573294 2.028308 2.028295 7 N 1.017697 1.017695 1.017702 2.295498 2.295491 8 B 2.245116 2.245171 2.245126 1.209558 1.209568 6 7 8 6 H 0.000000 7 N 2.295574 0.000000 8 B 1.209567 1.671534 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 1.095182 -0.941974 0.131265 2 1 0 1.095273 0.357326 -0.881348 3 1 0 1.095201 0.584630 0.750158 4 1 0 -1.241311 1.159847 -0.161656 5 1 0 -1.241305 -0.719910 -0.923640 6 1 0 -1.241428 -0.439931 1.085238 7 7 0 0.733005 -0.000005 0.000003 8 5 0 -0.938529 0.000009 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4456177 17.4636261 17.4635569 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 40.4220153208 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= 8.42D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sim_nh3bh3_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.937857 -0.347021 0.000008 0.000005 Ang= -40.61 deg. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2246828190 A.U. after 7 cycles NFock= 7 Conv=0.13D-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 -0.000424244 0.000348292 0.000097956 2 1 -0.000424275 -0.000085638 -0.000347617 3 1 -0.000429767 -0.000252118 0.000254697 4 1 0.000094909 -0.000028504 -0.000010547 5 1 0.000103246 0.000015831 -0.000020790 6 1 0.000098338 0.000005063 0.000024932 7 7 0.001821924 -0.000005085 -0.000000999 8 5 -0.000840132 0.000002159 0.000002368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001821924 RMS 0.000455936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543639 RMS 0.000229749 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= -2.34D-05 DEPred=-1.71D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 5.0454D-01 4.4432D-02 Trust test= 1.37D+00 RLast= 1.48D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05460 0.05460 0.06619 0.06620 Eigenvalues --- 0.08870 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16255 0.18588 0.23808 0.23809 0.23930 Eigenvalues --- 0.43129 0.43131 0.45933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.78747546D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68036 -0.68036 Iteration 1 RMS(Cart)= 0.00120601 RMS(Int)= 0.00000745 Iteration 2 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000679 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92317 0.00049 0.00092 0.00054 0.00146 1.92463 R2 1.92316 0.00049 0.00092 0.00054 0.00145 1.92462 R3 1.92318 0.00049 0.00093 0.00053 0.00147 1.92464 R4 2.28573 0.00005 -0.00017 0.00041 0.00024 2.28597 R5 2.28575 0.00005 -0.00016 0.00040 0.00025 2.28600 R6 2.28575 0.00005 -0.00017 0.00040 0.00023 2.28598 R7 3.15874 -0.00054 -0.00359 -0.00201 -0.00560 3.15315 A1 1.88600 -0.00026 -0.00375 0.00037 -0.00340 1.88260 A2 1.88598 -0.00026 -0.00382 0.00039 -0.00344 1.88254 A3 1.93466 0.00025 0.00362 -0.00040 0.00321 1.93787 A4 1.88595 -0.00026 -0.00383 0.00048 -0.00337 1.88258 A5 1.93474 0.00024 0.00364 -0.00042 0.00320 1.93794 A6 1.93467 0.00025 0.00365 -0.00036 0.00327 1.93794 A7 1.98888 -0.00010 -0.00062 -0.00031 -0.00093 1.98795 A8 1.98885 -0.00010 -0.00058 -0.00027 -0.00086 1.98799 A9 1.82382 0.00012 0.00074 0.00034 0.00108 1.82490 A10 1.98882 -0.00010 -0.00063 -0.00026 -0.00089 1.98794 A11 1.82380 0.00013 0.00075 0.00042 0.00117 1.82498 A12 1.82390 0.00012 0.00082 0.00029 0.00111 1.82501 D1 -3.14157 0.00000 0.00006 0.00035 0.00041 -3.14116 D2 -1.04717 0.00000 0.00002 0.00035 0.00037 -1.04680 D3 1.04720 0.00000 0.00002 0.00038 0.00040 1.04760 D4 -1.04713 0.00000 0.00011 0.00027 0.00038 -1.04675 D5 1.04727 0.00000 0.00007 0.00027 0.00034 1.04761 D6 -3.14155 0.00000 0.00007 0.00030 0.00037 -3.14118 D7 1.04725 0.00000 0.00008 0.00036 0.00044 1.04769 D8 -3.14154 0.00000 0.00005 0.00035 0.00040 -3.14114 D9 -1.04717 0.00000 0.00004 0.00038 0.00043 -1.04674 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.004218 0.001800 NO RMS Displacement 0.001206 0.001200 NO Predicted change in Energy=-5.472876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.089680 0.914842 0.258247 2 1 0 -1.089710 -0.233813 -0.921396 3 1 0 -1.089717 -0.681061 0.663194 4 1 0 1.248544 -1.126643 -0.318556 5 1 0 1.248600 0.839211 -0.816451 6 1 0 1.248640 0.287503 1.134980 7 7 0 -0.724141 -0.000018 -0.000002 8 5 0 0.944432 0.000020 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646502 0.000000 3 H 1.646478 1.646498 0.000000 4 H 3.157160 2.574489 2.574848 0.000000 5 H 2.574539 2.574896 3.157262 2.027925 0.000000 6 H 2.574870 3.157267 2.574609 2.027949 2.027921 7 N 1.018470 1.018464 1.018477 2.293959 2.294035 8 B 2.245261 2.245307 2.245317 1.209685 1.209698 6 7 8 6 H 0.000000 7 N 2.294061 0.000000 8 B 1.209688 1.668573 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 1.096864 -0.749267 -0.585056 2 1 0 1.096935 0.881273 -0.356344 3 1 0 1.096951 -0.132085 0.941370 4 1 0 -1.241293 0.923158 0.720193 5 1 0 -1.241410 0.162161 -1.159532 6 1 0 -1.241439 -1.085250 0.439351 7 7 0 0.731355 -0.000001 -0.000006 8 5 0 -0.937218 0.000003 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4900161 17.4948296 17.4947664 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 40.4354222307 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sim_nh3bh3_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.920835 -0.389952 -0.000010 0.000003 Ang= -45.90 deg. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2246885190 A.U. after 7 cycles NFock= 7 Conv=0.28D-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 0.000023900 0.000008757 0.000005130 2 1 0.000028800 0.000000638 -0.000008158 3 1 0.000040209 -0.000006799 0.000002591 4 1 0.000051146 -0.000015695 -0.000003463 5 1 0.000033544 0.000007539 -0.000011575 6 1 0.000045111 0.000002901 0.000013650 7 7 0.000044016 -0.000000476 0.000003119 8 5 -0.000266723 0.000003134 -0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266723 RMS 0.000058723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136923 RMS 0.000038039 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.70D-06 DEPred=-5.47D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 5.0454D-01 3.1672D-02 Trust test= 1.04D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05426 0.05426 0.06608 0.06608 Eigenvalues --- 0.08454 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16257 0.18653 0.23808 0.23810 0.23847 Eigenvalues --- 0.43129 0.43131 0.44748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.89682614D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27360 -0.44750 0.17390 Iteration 1 RMS(Cart)= 0.00039343 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00016 -0.00013 0.00003 1.92466 R2 1.92462 0.00000 0.00016 -0.00014 0.00002 1.92464 R3 1.92464 -0.00001 0.00016 -0.00016 0.00000 1.92464 R4 2.28597 0.00003 0.00011 0.00004 0.00015 2.28613 R5 2.28600 0.00002 0.00011 -0.00001 0.00010 2.28610 R6 2.28598 0.00003 0.00011 0.00002 0.00013 2.28611 R7 3.15315 -0.00014 -0.00061 -0.00048 -0.00109 3.15205 A1 1.88260 0.00003 0.00003 0.00003 0.00007 1.88267 A2 1.88254 0.00003 0.00004 0.00007 0.00011 1.88265 A3 1.93787 -0.00002 -0.00005 0.00001 -0.00003 1.93784 A4 1.88258 0.00003 0.00006 0.00005 0.00011 1.88269 A5 1.93794 -0.00003 -0.00005 -0.00003 -0.00008 1.93786 A6 1.93794 -0.00004 -0.00004 -0.00012 -0.00015 1.93779 A7 1.98795 -0.00004 -0.00010 -0.00026 -0.00036 1.98758 A8 1.98799 -0.00005 -0.00009 -0.00031 -0.00040 1.98760 A9 1.82490 0.00006 0.00011 0.00042 0.00053 1.82543 A10 1.98794 -0.00004 -0.00008 -0.00024 -0.00032 1.98762 A11 1.82498 0.00004 0.00013 0.00023 0.00036 1.82533 A12 1.82501 0.00005 0.00009 0.00037 0.00046 1.82548 D1 -3.14116 0.00000 0.00010 -0.00081 -0.00071 3.14131 D2 -1.04680 0.00000 0.00010 -0.00082 -0.00072 -1.04752 D3 1.04760 0.00000 0.00010 -0.00082 -0.00071 1.04689 D4 -1.04675 0.00000 0.00008 -0.00078 -0.00071 -1.04745 D5 1.04761 0.00000 0.00007 -0.00079 -0.00071 1.04690 D6 -3.14118 0.00000 0.00008 -0.00079 -0.00070 3.14131 D7 1.04769 0.00000 0.00010 -0.00082 -0.00073 1.04696 D8 -3.14114 0.00000 0.00010 -0.00083 -0.00073 3.14131 D9 -1.04674 0.00000 0.00011 -0.00083 -0.00072 -1.04746 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000989 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-1.212361D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2097 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2097 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2097 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6686 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 107.865 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8617 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.032 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.864 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.036 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.036 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.9009 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.9037 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5589 -DE/DX = 0.0001 ! ! A10 A(5,8,6) 113.9004 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5634 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5656 -DE/DX = 0.0001 ! ! D1 D(1,7,8,4) 180.0249 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9773 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.023 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9742 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0236 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0238 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0282 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.026 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9738 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.089680 0.914842 0.258247 2 1 0 -1.089710 -0.233813 -0.921396 3 1 0 -1.089717 -0.681061 0.663194 4 1 0 1.248544 -1.126643 -0.318556 5 1 0 1.248600 0.839211 -0.816451 6 1 0 1.248640 0.287503 1.134980 7 7 0 -0.724141 -0.000018 -0.000002 8 5 0 0.944432 0.000020 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646502 0.000000 3 H 1.646478 1.646498 0.000000 4 H 3.157160 2.574489 2.574848 0.000000 5 H 2.574539 2.574896 3.157262 2.027925 0.000000 6 H 2.574870 3.157267 2.574609 2.027949 2.027921 7 N 1.018470 1.018464 1.018477 2.293959 2.294035 8 B 2.245261 2.245307 2.245317 1.209685 1.209698 6 7 8 6 H 0.000000 7 N 2.294061 0.000000 8 B 1.209688 1.668573 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 1.096864 -0.749267 -0.585056 2 1 0 1.096935 0.881273 -0.356344 3 1 0 1.096951 -0.132085 0.941370 4 1 0 -1.241293 0.923158 0.720193 5 1 0 -1.241410 0.162161 -1.159532 6 1 0 -1.241439 -1.085250 0.439351 7 7 0 0.731355 -0.000001 -0.000006 8 5 0 -0.937218 0.000003 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4900161 17.4948296 17.4947664 ********************************************************************** 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 -- -14.41332 -6.67460 -0.94736 -0.54780 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34677 -0.26709 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10589 0.10590 0.18553 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65288 0.66871 0.78881 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88742 0.95673 0.95674 0.99952 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44150 1.54895 1.54899 Alpha virt. eigenvalues -- 1.66070 1.76081 1.76082 2.00533 2.08651 Alpha virt. eigenvalues -- 2.18125 2.18126 2.27049 2.27051 2.29432 Alpha virt. eigenvalues -- 2.44336 2.44341 2.44763 2.69185 2.69187 Alpha virt. eigenvalues -- 2.72488 2.90675 2.90676 3.04092 3.16380 Alpha virt. eigenvalues -- 3.21926 3.21927 3.40207 3.40209 3.63682 Alpha virt. eigenvalues -- 4.11344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418996 -0.021362 -0.021365 0.003400 -0.001438 -0.001434 2 H -0.021362 0.418986 -0.021364 -0.001438 -0.001435 0.003399 3 H -0.021365 -0.021364 0.418996 -0.001434 0.003399 -0.001438 4 H 0.003400 -0.001438 -0.001434 0.766687 -0.020046 -0.020041 5 H -0.001438 -0.001435 0.003399 -0.020046 0.766683 -0.020048 6 H -0.001434 0.003399 -0.001438 -0.020041 -0.020048 0.766671 7 N 0.338502 0.338508 0.338504 -0.027565 -0.027558 -0.027555 8 B -0.017513 -0.017509 -0.017510 0.417386 0.417386 0.417387 7 8 1 H 0.338502 -0.017513 2 H 0.338508 -0.017509 3 H 0.338504 -0.017510 4 H -0.027565 0.417386 5 H -0.027558 0.417386 6 H -0.027555 0.417387 7 N 6.476214 0.182678 8 B 0.182678 3.581776 Mulliken charges: 1 1 H 0.302215 2 H 0.302215 3 H 0.302212 4 H -0.116948 5 H -0.116943 6 H -0.116940 7 N -0.591727 8 B 0.035917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314915 8 B -0.314915 Electronic spatial extent (au): = 117.9516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5624 Y= -0.0002 Z= 0.0000 Tot= 5.5624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1045 YY= -15.5737 ZZ= -15.5738 XY= 0.0001 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3538 YY= 0.1770 ZZ= 0.1768 XY= 0.0001 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3863 YYY= 0.6448 ZZZ= 1.4536 XYY= 8.1055 XXY= 0.0001 XXZ= 0.0002 XZZ= 8.1055 YZZ= -0.6453 YYZ= -1.4538 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7169 YYYY= -34.2845 ZZZZ= -34.2843 XXXY= 0.0002 XXXZ= 0.0002 YYYX= 0.3188 YYYZ= 0.0000 ZZZX= 0.7160 ZZZY= -0.0001 XXYY= -23.5217 XXZZ= -23.5218 YYZZ= -11.4281 XXYZ= -0.0002 YYXZ= -0.7159 ZZXY= -0.3187 N-N= 4.043542223068D+01 E-N=-2.729589952505D+02 KE= 8.236780791523D+01 1|1| IMPERIAL COLLEGE-SKCH-135-023|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|SG231 7|21-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 opti misation||0,1|H,-1.0896803035,0.9148423835,0.2582469605|H,-1.089710257 5,-0.2338134613,-0.9213961614|H,-1.0897173413,-0.6810610919,0.66319407 81|H,1.2485441892,-1.1266432256,-0.3185556535|H,1.2485999284,0.8392105 684,-0.8164508131|H,1.2486396327,0.2875033607,1.1349800845|N,-0.724140 7606,-0.0000175139,-0.0000019811|B,0.9444319126,0.00001998,0.000010485 9||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246885|RMSD=2.841e-009|R MSF=5.872e-005|Dipole=-2.1884164,-0.0000168,0.0000359|Quadrupole=-0.26 30625,0.131474,0.1315884,0.0000607,0.0000185,0.0000349|PG=C01 [X(B1H6N 1)]||@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 17:37:47 2019.