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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 14-Nov-2012 ****************************************** %chk=H:\3rd year labs\computational\day 3\NH3BH3\trial 2\BH3NH3_oprimisation_631 G.chk ---------------------------------------- # 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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- BH3NH3 optimisation ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.08847 0.93224 0.26146 H -1.08858 -0.23969 -0.93805 H -1.08848 -0.69254 0.67661 H 1.25496 -1.12733 -0.31605 H 1.25491 0.8374 -0.81825 H 1.25494 0.28997 1.13431 N -0.74386 0. 0.00001 B 0.94154 -0.00001 -0.00002 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) 109.347 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) 109.3462 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) 113.5629 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) 104.9848 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9939 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) -60.0065 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) 59.9928 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 0.932238 0.261460 2 1 0 -1.088577 -0.239689 -0.938045 3 1 0 -1.088481 -0.692541 0.676606 4 1 0 1.254959 -1.127326 -0.316049 5 1 0 1.254908 0.837404 -0.818249 6 1 0 1.254942 0.289965 1.134313 7 7 0 -0.743855 -0.000001 0.000007 8 5 0 0.941540 -0.000008 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.676969 0.000000 3 H 1.676977 1.676953 0.000000 4 H 3.172848 2.582042 2.581882 0.000000 5 H 2.581893 2.581938 3.172821 2.027898 0.000000 6 H 2.581851 3.172898 2.581946 2.027872 2.027853 7 N 1.027708 1.027728 1.027699 2.316465 2.316429 8 B 2.249084 2.249160 2.249090 1.212004 1.212008 6 7 8 6 H 0.000000 7 N 2.316446 0.000000 8 B 1.212026 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 -0.933881 0.255529 2 1 0 1.088577 0.245647 -0.936503 3 1 0 1.088481 0.688226 0.680994 4 1 0 -1.254959 1.129313 -0.308877 5 1 0 -1.254908 -0.832185 -0.823556 6 1 0 -1.254942 -0.297169 1.132447 7 7 0 0.743855 0.000001 0.000007 8 5 0 -0.941540 0.000008 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4176177 17.2281425 17.2280532 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1376150122 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2241528540 A.U. after 11 cycles Convg = 0.5041D-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 1.76132 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 -0.020292 5 H -0.001276 -0.001277 0.003146 -0.020290 0.764836 -0.020296 6 H -0.001277 0.003146 -0.001277 -0.020292 -0.020296 0.764839 7 N 0.336988 0.336982 0.336988 -0.026730 -0.026733 -0.026731 8 B -0.017476 -0.017474 -0.017476 0.417163 0.417159 0.417158 7 8 1 H 0.336988 -0.017476 2 H 0.336982 -0.017474 3 H 0.336988 -0.017476 4 H -0.026730 0.417163 5 H -0.026733 0.417159 6 H -0.026731 0.417158 7 N 6.490213 0.180333 8 B 0.180333 3.589669 Mulliken atomic 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 atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314856 8 B -0.314856 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 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= -1.1623 ZZZ= -1.1995 XYY= 8.1962 XXY= 0.0002 XXZ= -0.0003 XZZ= 8.1963 YZZ= 1.1625 YYZ= 1.1997 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.9088 YYYY= -34.3549 ZZZZ= -34.3550 XXXY= 0.0002 XXXZ= -0.0005 YYYX= -0.6049 YYYZ= 0.0000 ZZZX= -0.6245 ZZZY= 0.0000 XXYY= -23.7809 XXZZ= -23.7808 YYZZ= -11.4517 XXYZ= 0.0000 YYXZ= 0.6243 ZZXY= 0.6047 N-N= 4.013761501224D+01 E-N=-2.723318505370D+02 KE= 8.229895023719D+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 0.000314927 -0.008849117 -0.002484214 2 1 0.000325309 0.002283012 0.008914417 3 1 0.000319922 0.006572610 -0.006415277 4 1 -0.001353787 0.000691350 0.000195425 5 1 -0.001355598 -0.000518195 0.000501845 6 1 -0.001357221 -0.000183745 -0.000700950 7 7 0.002977504 -0.000004872 -0.000015225 8 5 0.000128944 0.000008955 0.000003980 ------------------------------------------------------------------- Cartesian Forces: Max 0.008914417 RMS 0.003352711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008778255 RMS 0.003299729 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=-9.74160995D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01233203 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 1.94212 -0.00878 0.00000 -0.02031 -0.02031 1.92182 R3 1.94207 -0.00876 0.00000 -0.02026 -0.02026 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 -0.01673 -0.01687 1.89158 A5 1.91283 0.00269 0.00000 0.01670 0.01655 1.92938 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 3.14149 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 0.008778 0.000450 NO RMS Force 0.003300 0.000300 NO Maximum Displacement 0.029110 0.001800 NO RMS Displacement 0.012425 0.001200 NO Predicted change in Energy=-4.889533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.086146 0.916943 0.257133 2 1 0 -1.086212 -0.235759 -0.922641 3 1 0 -1.086111 -0.681158 0.665541 4 1 0 1.246589 -1.128013 -0.316259 5 1 0 1.246540 0.837928 -0.818751 6 1 0 1.246558 0.290099 1.135016 7 7 0 -0.729287 0.000000 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 3.154722 2.570170 2.570039 0.000000 5 H 2.570057 2.570084 3.154680 2.029144 0.000000 6 H 2.570043 3.154726 2.570038 2.029098 2.029119 7 N 1.016979 1.016981 1.016976 2.297068 2.297037 8 B 2.243349 2.243388 2.243326 1.209693 1.209690 6 7 8 6 H 0.000000 7 N 2.297036 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 1.091784 -0.628845 0.715149 2 1 0 1.091841 -0.304925 -0.902152 3 1 0 1.091743 0.933783 0.187024 4 1 0 -1.240962 0.773640 -0.879718 5 1 0 -1.240906 -1.148707 -0.230099 6 1 0 -1.240920 0.375059 1.109848 7 7 0 0.734920 0.000006 -0.000001 8 5 0 -0.939404 -0.000010 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3335925 17.4412484 17.4411354 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4103806238 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246593228 A.U. after 12 cycles Convg = 0.2996D-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 -0.001052631 0.000489577 0.000143922 2 1 -0.001054545 -0.000135850 -0.000486903 3 1 -0.001060346 -0.000367548 0.000360905 4 1 0.000144809 0.000062719 0.000014168 5 1 0.000146899 -0.000042266 0.000039137 6 1 0.000154137 -0.000009392 -0.000065714 7 7 0.003999750 0.000006912 -0.000018486 8 5 -0.001278073 -0.000004152 0.000012971 ------------------------------------------------------------------- Cartesian Forces: Max 0.003999750 RMS 0.000953850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000853395 RMS 0.000485215 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= -5.06D-04 DEPred=-4.89D-04 R= 1.04D+00 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 --- 0.16379 0.18430 0.23808 0.23809 0.23815 Eigenvalues --- 0.43129 0.43131 0.49116 RFO step: Lambda=-3.30080005D-05 EMin= 2.29999970D-03 Quartic linear search produced a step of 0.03337. Iteration 1 RMS(Cart)= 0.00219059 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 -0.00009 -0.00023 2.28575 R6 2.28600 -0.00002 -0.00015 -0.00010 -0.00025 2.28575 R7 3.16402 -0.00083 -0.00070 -0.00457 -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 1.92938 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 0.00142 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 0.00008 -3.14158 D2 -1.04720 0.00000 0.00000 0.00003 0.00003 -1.04718 D3 1.04718 0.00000 0.00000 0.00002 0.00002 1.04720 D4 -1.04729 0.00000 0.00000 0.00015 0.00016 -1.04714 D5 1.04716 0.00000 0.00000 0.00010 0.00010 1.04726 D6 3.14154 0.00000 0.00000 0.00009 0.00010 -3.14155 D7 1.04713 0.00000 0.00000 0.00012 0.00012 1.04724 D8 3.14158 0.00000 0.00000 0.00006 0.00006 -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=-1.712294D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.088564 0.915748 0.256765 2 1 0 -1.088621 -0.235527 -0.921425 3 1 0 -1.088574 -0.680232 0.664677 4 1 0 1.247960 -1.127545 -0.316178 5 1 0 1.247942 0.837624 -0.818387 6 1 0 1.248038 0.289970 1.134575 7 7 0 -0.726373 0.000001 -0.000010 8 5 0 0.945162 0.000005 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.647290 0.000000 3 H 1.647284 1.647265 0.000000 4 H 3.156367 2.573253 2.573239 0.000000 5 H 2.573192 2.573285 3.156370 2.028325 0.000000 6 H 2.573297 3.156463 2.573296 2.028308 2.028296 7 N 1.017697 1.017695 1.017702 2.295498 2.295489 8 B 2.245117 2.245171 2.245126 1.209558 1.209567 6 7 8 6 H 0.000000 7 N 2.295574 0.000000 8 B 1.209566 1.671535 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 1.095184 -0.941597 0.133938 2 1 0 1.095273 0.354824 -0.882359 3 1 0 1.095201 0.586756 0.748496 4 1 0 -1.241311 1.159384 -0.164941 5 1 0 -1.241302 -0.722523 -0.921599 6 1 0 -1.241429 -0.436855 1.086480 7 7 0 0.733005 -0.000004 0.000003 8 5 0 -0.938530 0.000008 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4456150 17.4636223 17.4635563 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4220148176 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (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) 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. Keep R1 ints in memory in canonical form, NReq=2651154. SCF Done: E(RB3LYP) = -83.2246827948 A.U. after 9 cycles Convg = 0.5923D-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 -0.000424432 0.000348541 0.000097306 2 1 -0.000424581 -0.000086027 -0.000347526 3 1 -0.000429691 -0.000251748 0.000255019 4 1 0.000095062 -0.000028790 -0.000010453 5 1 0.000103347 0.000015855 -0.000020723 6 1 0.000098682 0.000004838 0.000025036 7 7 0.001822579 -0.000005485 -0.000000718 8 5 -0.000840967 0.000002816 0.000002059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822579 RMS 0.000456133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000543875 RMS 0.000229836 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.35D-05 DEPred=-1.71D-05 R= 1.37D+00 SS= 1.41D+00 RLast= 1.48D-02 DXNew= 5.0454D-01 4.4429D-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 --- 0.08866 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16255 0.18589 0.23808 0.23809 0.23931 Eigenvalues --- 0.43129 0.43131 0.45933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.79167120D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68099 -0.68099 Iteration 1 RMS(Cart)= 0.00120589 RMS(Int)= 0.00000746 Iteration 2 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000680 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (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 0.00042 0.00024 2.28598 R5 2.28575 0.00005 -0.00016 0.00040 0.00024 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 3.15314 A1 1.88600 -0.00026 -0.00376 0.00037 -0.00341 1.88259 A2 1.88598 -0.00026 -0.00382 0.00040 -0.00344 1.88254 A3 1.93466 0.00025 0.00363 -0.00040 0.00322 1.93788 A4 1.88595 -0.00026 -0.00383 0.00048 -0.00337 1.88258 A5 1.93474 0.00024 0.00365 -0.00042 0.00321 1.93795 A6 1.93467 0.00025 0.00365 -0.00036 0.00328 1.93795 A7 1.98888 -0.00010 -0.00062 -0.00031 -0.00093 1.98795 A8 1.98885 -0.00010 -0.00058 -0.00028 -0.00087 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 0.00043 0.00118 1.82498 A12 1.82390 0.00012 0.00082 0.00029 0.00112 1.82502 D1 -3.14158 0.00000 0.00005 0.00033 0.00038 -3.14119 D2 -1.04718 0.00000 0.00002 0.00033 0.00034 -1.04683 D3 1.04720 0.00000 0.00001 0.00036 0.00037 1.04757 D4 -1.04714 0.00000 0.00011 0.00025 0.00035 -1.04678 D5 1.04726 0.00000 0.00007 0.00024 0.00031 1.04757 D6 -3.14155 0.00000 0.00007 0.00028 0.00034 -3.14121 D7 1.04724 0.00000 0.00008 0.00033 0.00041 1.04766 D8 -3.14154 0.00000 0.00004 0.00033 0.00037 -3.14117 D9 -1.04717 0.00000 0.00004 0.00036 0.00040 -1.04677 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.004220 0.001800 NO RMS Displacement 0.001206 0.001200 NO Predicted change in Energy=-5.480699D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.089684 0.915346 0.256450 2 1 0 -1.089712 -0.235619 -0.920935 3 1 0 -1.089716 -0.679758 0.664529 4 1 0 1.248545 -1.127276 -0.316306 5 1 0 1.248600 0.837581 -0.818123 6 1 0 1.248644 0.289765 1.134404 7 7 0 -0.724139 -0.000018 -0.000002 8 5 0 0.944431 0.000022 0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646498 0.000000 3 H 1.646477 1.646498 0.000000 4 H 3.157161 2.574505 2.574835 0.000000 5 H 2.574554 2.574885 3.157262 2.027926 0.000000 6 H 2.574866 3.157271 2.574624 2.027946 2.027922 7 N 1.018470 1.018464 1.018477 2.293958 2.294035 8 B 2.245263 2.245308 2.245315 1.209686 1.209697 6 7 8 6 H 0.000000 7 N 2.294063 0.000000 8 B 1.209688 1.668570 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 1.096868 -0.729944 -0.608991 2 1 0 1.096938 0.892339 -0.327644 3 1 0 1.096950 -0.162474 0.936604 4 1 0 -1.241293 0.899348 0.749714 5 1 0 -1.241410 0.199631 -1.153672 6 1 0 -1.241444 -1.098908 0.403974 7 7 0 0.731354 -0.000001 -0.000005 8 5 0 -0.937217 0.000003 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4900958 17.4948423 17.4947878 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4354317550 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (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) 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. Keep R1 ints in memory in canonical form, NReq=2651154. SCF Done: E(RB3LYP) = -83.2246886338 A.U. after 9 cycles Convg = 0.7778D-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 0.000026384 0.000008307 0.000003725 2 1 0.000026718 -0.000004917 -0.000006221 3 1 0.000036583 -0.000007354 0.000003815 4 1 0.000049889 -0.000014476 -0.000002718 5 1 0.000036138 0.000010256 -0.000012830 6 1 0.000047571 0.000006840 0.000012568 7 7 0.000050058 0.000006281 0.000001073 8 5 -0.000273341 -0.000004937 0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273341 RMS 0.000060207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000139743 RMS 0.000038577 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.84D-06 DEPred=-5.48D-06 R= 1.07D+00 SS= 1.41D+00 RLast= 1.06D-02 DXNew= 5.0454D-01 3.1679D-02 Trust test= 1.07D+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 --- 0.08409 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16265 0.18656 0.23808 0.23809 0.23849 Eigenvalues --- 0.43129 0.43131 0.44764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.02185947D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28492 -0.46316 0.17824 Iteration 1 RMS(Cart)= 0.00028658 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92463 0.00000 0.00017 -0.00015 0.00003 1.92466 R2 1.92462 0.00000 0.00017 -0.00015 0.00002 1.92464 R3 1.92464 -0.00001 0.00017 -0.00017 0.00001 1.92465 R4 2.28598 0.00003 0.00011 0.00003 0.00014 2.28612 R5 2.28600 0.00002 0.00011 0.00001 0.00012 2.28612 R6 2.28598 0.00003 0.00011 0.00003 0.00014 2.28612 R7 3.15314 -0.00014 -0.00066 -0.00048 -0.00114 3.15200 A1 1.88259 0.00003 0.00001 0.00006 0.00008 1.88267 A2 1.88254 0.00003 0.00002 0.00007 0.00010 1.88264 A3 1.93788 -0.00002 -0.00003 0.00000 -0.00003 1.93784 A4 1.88258 0.00003 0.00004 0.00001 0.00005 1.88264 A5 1.93795 -0.00003 -0.00004 -0.00002 -0.00006 1.93789 A6 1.93795 -0.00003 -0.00002 -0.00011 -0.00013 1.93782 A7 1.98795 -0.00004 -0.00010 -0.00026 -0.00036 1.98758 A8 1.98799 -0.00005 -0.00009 -0.00029 -0.00039 1.98760 A9 1.82490 0.00006 0.00011 0.00043 0.00054 1.82544 A10 1.98794 -0.00004 -0.00009 -0.00028 -0.00037 1.98757 A11 1.82498 0.00004 0.00014 0.00023 0.00037 1.82535 A12 1.82502 0.00006 0.00010 0.00039 0.00049 1.82551 D1 -3.14119 0.00000 0.00010 -0.00050 -0.00040 -3.14159 D2 -1.04683 0.00000 0.00009 -0.00049 -0.00040 -1.04723 D3 1.04757 0.00000 0.00010 -0.00053 -0.00043 1.04714 D4 -1.04678 0.00000 0.00007 -0.00043 -0.00036 -1.04715 D5 1.04757 0.00000 0.00007 -0.00043 -0.00036 1.04721 D6 -3.14121 0.00000 0.00008 -0.00047 -0.00039 3.14159 D7 1.04766 0.00000 0.00010 -0.00051 -0.00042 1.04724 D8 -3.14117 0.00000 0.00009 -0.00051 -0.00042 -3.14159 D9 -1.04677 0.00000 0.00010 -0.00055 -0.00045 -1.04721 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001015 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-1.238338D-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) 107.8646 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8616 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0322 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.864 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0362 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0361 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.9009 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.9033 -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) 104.5636 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5659 -DE/DX = 0.0001 ! ! D1 D(1,7,8,4) -179.977 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9791 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0214 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9763 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0216 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.022 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0262 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -179.9759 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9754 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.089684 0.915346 0.256450 2 1 0 -1.089712 -0.235619 -0.920935 3 1 0 -1.089716 -0.679758 0.664529 4 1 0 1.248545 -1.127276 -0.316306 5 1 0 1.248600 0.837581 -0.818123 6 1 0 1.248644 0.289765 1.134404 7 7 0 -0.724139 -0.000018 -0.000002 8 5 0 0.944431 0.000022 0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646498 0.000000 3 H 1.646477 1.646498 0.000000 4 H 3.157161 2.574505 2.574835 0.000000 5 H 2.574554 2.574885 3.157262 2.027926 0.000000 6 H 2.574866 3.157271 2.574624 2.027946 2.027922 7 N 1.018470 1.018464 1.018477 2.293958 2.294035 8 B 2.245263 2.245308 2.245315 1.209686 1.209697 6 7 8 6 H 0.000000 7 N 2.294063 0.000000 8 B 1.209688 1.668570 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 1.096868 -0.729944 -0.608991 2 1 0 1.096938 0.892339 -0.327644 3 1 0 1.096950 -0.162474 0.936604 4 1 0 -1.241293 0.899348 0.749714 5 1 0 -1.241410 0.199631 -1.153672 6 1 0 -1.241444 -1.098908 0.403974 7 7 0 0.731354 -0.000001 -0.000005 8 5 0 -0.937217 0.000003 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4900958 17.4948423 17.4947878 ********************************************************************** 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 -0.26708 -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 2.44764 2.69185 2.69187 Alpha virt. eigenvalues -- 2.72488 2.90675 2.90676 3.04092 3.16379 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 0.418997 -0.021363 -0.021365 0.003400 -0.001438 -0.001435 2 H -0.021363 0.418986 -0.021364 -0.001438 -0.001435 0.003399 3 H -0.021365 -0.021364 0.418995 -0.001435 0.003399 -0.001438 4 H 0.003400 -0.001438 -0.001435 0.766687 -0.020046 -0.020042 5 H -0.001438 -0.001435 0.003399 -0.020046 0.766676 -0.020047 6 H -0.001435 0.003399 -0.001438 -0.020042 -0.020047 0.766665 7 N 0.338501 0.338508 0.338504 -0.027565 -0.027558 -0.027554 8 B -0.017513 -0.017509 -0.017510 0.417386 0.417388 0.417389 7 8 1 H 0.338501 -0.017513 2 H 0.338508 -0.017509 3 H 0.338504 -0.017510 4 H -0.027565 0.417386 5 H -0.027558 0.417388 6 H -0.027554 0.417389 7 N 6.476213 0.182678 8 B 0.182678 3.581786 Mulliken atomic charges: 1 1 H 0.302214 2 H 0.302215 3 H 0.302213 4 H -0.116948 5 H -0.116939 6 H -0.116936 7 N -0.591725 8 B 0.035906 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314917 8 B -0.314917 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5624 Y= -0.0002 Z= -0.0001 Tot= 5.5624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1044 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= 18.3864 YYY= 0.7826 ZZZ= 1.3841 XYY= 8.1055 XXY= 0.0000 XXZ= 0.0002 XZZ= 8.1055 YZZ= -0.7833 YYZ= -1.3844 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7168 YYYY= -34.2844 ZZZZ= -34.2844 XXXY= 0.0003 XXXZ= 0.0003 YYYX= 0.3868 YYYZ= 0.0000 ZZZX= 0.6818 ZZZY= -0.0001 XXYY= -23.5217 XXZZ= -23.5217 YYZZ= -11.4281 XXYZ= -0.0002 YYXZ= -0.6817 ZZXY= -0.3866 N-N= 4.043543175500D+01 E-N=-2.729590124178D+02 KE= 8.236780699316D+01 1|1|UNPC-CHWS-279|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|AM5310|14-Nov-2012|0|| # opt b3lyp/6-31g(d,p) geom=connectivity||BH3NH3 optimisation||0,1|H,- 1.0896838226,0.9153462138,0.2564497185|H,-1.0897121505,-0.2356193169,- 0.920935259|H,-1.0897164068,-0.6797584252,0.6645287063|H,1.2485448761, -1.1272759513,-0.3163059879|H,1.2486004935,0.8375808045,-0.8181230442| H,1.2486440324,0.2897646834,1.1344044806|N,-0.72413918,-0.0000176612,- 0.0000022083|B,0.9444311578,0.0000216531,0.0000105939||Version=EM64W-G 09RevC.01|State=1-A|HF=-83.2246886|RMSD=7.778e-009|RMSF=6.021e-005|Dip ole=-2.1884209,-0.0000094,0.0000359|Quadrupole=-0.2630485,0.1314666,0. 1315819,0.0000775,0.0000246,0.0000301|PG=C01 [X(B1H6N1)]||@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 14 15:40:58 2012.