Entering Link 1 = C:\G09W\l1.exe PID= 4216. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 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 23-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\leb09\lab year 3\3rdyearcomplab\amoniaborane_optimised_luc yb.chk -------------------------------------------- # opt hf/6-31g(d,p) geom=connectivity nosymm -------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- amoniaborane 613g optimised --------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0. -0.95725 H 1.16362 0.12247 -1.25913 H -0.47575 -1.06896 -1.25913 N 0. 0. 0.7577 H 0.56108 -0.77211 1.08659 H 0.38813 0.87197 1.08659 H -0.68788 0.94649 -1.25913 H -0.94921 -0.09985 1.08659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2084 estimate D2E/DX2 ! ! R2 R(1,3) 1.2084 estimate D2E/DX2 ! ! R3 R(1,4) 1.7149 estimate D2E/DX2 ! ! R4 R(1,7) 1.2084 estimate D2E/DX2 ! ! R5 R(4,5) 1.0095 estimate D2E/DX2 ! ! R6 R(4,6) 1.0095 estimate D2E/DX2 ! ! R7 R(4,8) 1.0095 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.9778 estimate D2E/DX2 ! ! A2 A(2,1,4) 104.4671 estimate D2E/DX2 ! ! A3 A(2,1,7) 113.9777 estimate D2E/DX2 ! ! A4 A(3,1,4) 104.4671 estimate D2E/DX2 ! ! A5 A(3,1,7) 113.9777 estimate D2E/DX2 ! ! A6 A(4,1,7) 104.4671 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.0132 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.0133 estimate D2E/DX2 ! ! A9 A(1,4,8) 109.0133 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.9253 estimate D2E/DX2 ! ! A11 A(5,4,8) 109.9253 estimate D2E/DX2 ! ! A12 A(6,4,8) 109.9253 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0031 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 59.9969 estimate D2E/DX2 ! ! D3 D(2,1,4,8) 179.9968 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 59.9969 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 179.9969 estimate D2E/DX2 ! ! D6 D(3,1,4,8) -60.0031 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 179.9969 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0031 estimate D2E/DX2 ! ! D9 D(7,1,4,8) 59.9969 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.957249 2 1 0 1.163620 0.122474 -1.259128 3 1 0 -0.475745 -1.068961 -1.259128 4 7 0 0.000000 0.000000 0.757696 5 1 0 0.561082 -0.772114 1.086586 6 1 0 0.388129 0.871968 1.086586 7 1 0 -0.687875 0.946487 -1.259128 8 1 0 -0.949211 -0.099854 1.086586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.208363 0.000000 3 H 1.208363 2.026582 0.000000 4 N 1.714945 2.331650 2.331650 0.000000 5 H 2.255712 2.581804 2.581763 1.009525 0.000000 6 H 2.255711 2.581763 3.164784 1.009525 1.653154 7 H 1.208363 2.026581 2.026581 2.331649 3.164784 8 H 2.255711 3.164784 2.581804 1.009525 1.653154 6 7 8 6 H 0.000000 7 H 2.581804 0.000000 8 H 1.653153 2.581763 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Rotational constants (GHZ): 73.3126887 16.8849833 16.8849823 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1367116455 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= 205 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= 205 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. Symmetry not 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=2525061. SCF Done: E(RHF) = -82.6243989591 A.U. after 11 cycles Convg = 0.1471D-08 -V/T = 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.64075 -7.52458 -1.24064 -0.72440 -0.72440 Alpha occ. eigenvalues -- -0.69443 -0.50069 -0.41126 -0.41126 Alpha virt. eigenvalues -- 0.17196 0.26188 0.26188 0.33009 0.36165 Alpha virt. eigenvalues -- 0.36165 0.39913 0.64474 0.64474 0.68857 Alpha virt. eigenvalues -- 0.86632 0.86632 0.88520 1.02195 1.08046 Alpha virt. eigenvalues -- 1.08047 1.13538 1.20481 1.20481 1.24793 Alpha virt. eigenvalues -- 1.43620 1.43620 1.68726 1.81772 1.81772 Alpha virt. eigenvalues -- 1.92878 2.05776 2.05776 2.30226 2.38680 Alpha virt. eigenvalues -- 2.50020 2.50020 2.60032 2.60032 2.60109 Alpha virt. eigenvalues -- 2.75718 2.76489 2.76489 3.00654 3.01503 Alpha virt. eigenvalues -- 3.01503 3.26528 3.26528 3.38582 3.57509 Alpha virt. eigenvalues -- 3.58049 3.58049 3.77450 3.77450 4.00026 Alpha virt. eigenvalues -- 4.52717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.453925 0.422014 0.422014 0.107984 -0.011954 -0.011954 2 H 0.422014 0.810887 -0.024417 -0.028571 -0.001531 -0.001531 3 H 0.422014 -0.024417 0.810887 -0.028571 -0.001531 0.002363 4 N 0.107984 -0.028571 -0.028571 6.657718 0.350180 0.350180 5 H -0.011954 -0.001531 -0.001531 0.350180 0.369048 -0.017790 6 H -0.011954 -0.001531 0.002363 0.350180 -0.017790 0.369048 7 H 0.422014 -0.024417 -0.024417 -0.028571 0.002363 -0.001531 8 H -0.011954 0.002363 -0.001531 0.350180 -0.017790 -0.017790 7 8 1 B 0.422014 -0.011954 2 H -0.024417 0.002363 3 H -0.024417 -0.001531 4 N -0.028571 0.350180 5 H 0.002363 -0.017790 6 H -0.001531 -0.017790 7 H 0.810887 -0.001531 8 H -0.001531 0.369048 Mulliken atomic charges: 1 1 B 0.207911 2 H -0.154798 3 H -0.154798 4 N -0.730528 5 H 0.329004 6 H 0.329004 7 H -0.154798 8 H 0.329004 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.256484 4 N 0.256484 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 120.5791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.4141 Tot= 5.4141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.7908 YY= -15.7908 ZZ= -16.5804 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2632 YY= 0.2632 ZZ= -0.5264 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8370 YYY= 0.5975 ZZZ= 18.1626 XYY= 1.8370 XXY= -0.5975 XXZ= 8.7174 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.7174 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.0024 YYYY= -35.0024 ZZZZ= -111.6161 XXXY= 0.0000 XXXZ= -0.6291 YYYX= 0.0000 YYYZ= 0.2045 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6675 XXZZ= -24.6575 YYZZ= -24.6575 XXYZ= -0.2045 YYXZ= 0.6291 ZZXY= 0.0000 N-N= 4.013671164554D+01 E-N=-2.722462025963D+02 KE= 8.246879083198D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000156 -0.000000126 0.001925188 2 1 -0.000006848 -0.000000870 0.000989655 3 1 0.000002722 0.000006250 0.000989640 4 7 0.000000134 -0.000000200 -0.007097057 5 1 -0.004959715 0.006825367 0.000734273 6 1 -0.003430901 -0.007707635 0.000734353 7 1 0.000003969 -0.000005253 0.000989597 8 1 0.008390482 0.000882467 0.000734350 ------------------------------------------------------------------- Cartesian Forces: Max 0.008390482 RMS 0.003367569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007737569 RMS 0.003152937 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 0.05800 0.05800 0.06625 0.06625 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17308 0.24065 0.24065 0.24065 Eigenvalues --- 0.46052 0.46052 0.46052 RFO step: Lambda=-9.90959020D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01217653 RMS(Int)= 0.00024507 Iteration 2 RMS(Cart)= 0.00027441 RMS(Int)= 0.00010719 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28348 -0.00025 0.00000 -0.00105 -0.00105 2.28243 R2 2.28348 -0.00025 0.00000 -0.00105 -0.00105 2.28243 R3 3.24078 -0.00489 0.00000 -0.02812 -0.02812 3.21266 R4 2.28347 -0.00025 0.00000 -0.00105 -0.00105 2.28243 R5 1.90773 -0.00774 0.00000 -0.01677 -0.01677 1.89096 R6 1.90773 -0.00774 0.00000 -0.01676 -0.01676 1.89096 R7 1.90773 -0.00774 0.00000 -0.01676 -0.01676 1.89096 A1 1.98929 0.00106 0.00000 0.00661 0.00655 1.99584 A2 1.82330 -0.00134 0.00000 -0.00832 -0.00836 1.81493 A3 1.98929 0.00106 0.00000 0.00661 0.00655 1.99584 A4 1.82330 -0.00134 0.00000 -0.00832 -0.00836 1.81493 A5 1.98929 0.00106 0.00000 0.00661 0.00655 1.99584 A6 1.82330 -0.00134 0.00000 -0.00832 -0.00836 1.81493 A7 1.90264 0.00334 0.00000 0.02075 0.02052 1.92316 A8 1.90264 0.00334 0.00000 0.02075 0.02052 1.92316 A9 1.90264 0.00334 0.00000 0.02075 0.02052 1.92316 A10 1.91856 -0.00328 0.00000 -0.02040 -0.02062 1.89794 A11 1.91856 -0.00328 0.00000 -0.02040 -0.02062 1.89794 A12 1.91856 -0.00328 0.00000 -0.02040 -0.02062 1.89794 D1 -1.04725 0.00000 0.00000 0.00002 0.00002 -1.04723 D2 1.04714 0.00000 0.00000 0.00002 0.00002 1.04717 D3 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D4 1.04714 0.00000 0.00000 0.00002 0.00002 1.04717 D5 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D6 -1.04725 0.00000 0.00000 0.00002 0.00002 -1.04723 D7 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D8 -1.04725 0.00000 0.00000 0.00002 0.00002 -1.04723 D9 1.04714 0.00000 0.00000 0.00002 0.00002 1.04717 Item Value Threshold Converged? Maximum Force 0.007738 0.000450 NO RMS Force 0.003153 0.000300 NO Maximum Displacement 0.032756 0.001800 NO RMS Displacement 0.012309 0.001200 NO Predicted change in Energy=-4.976904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.959704 2 1 0 1.165555 0.122666 -1.251653 3 1 0 -0.476546 -1.070733 -1.251653 4 7 0 0.000000 0.000000 0.740362 5 1 0 0.552112 -0.759747 1.085707 6 1 0 0.381904 0.858017 1.085707 7 1 0 -0.689009 0.948067 -1.251653 8 1 0 -0.934017 -0.098270 1.085707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.207807 0.000000 3 H 1.207807 2.029949 0.000000 4 N 1.700067 2.311210 2.311210 0.000000 5 H 2.250723 2.572590 2.572567 1.000653 0.000000 6 H 2.250723 2.572567 3.149646 1.000653 1.626694 7 H 1.207807 2.029949 2.029949 2.311210 3.149646 8 H 2.250723 3.149646 2.572590 1.000653 1.626694 6 7 8 6 H 0.000000 7 H 2.572590 0.000000 8 H 1.626694 2.572568 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.1049185 17.1255311 17.1255308 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4029277585 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. Harris functional with IExCor= 205 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= 205 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. Symmetry not 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=2525061. DSYEVD returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 531092 trying DSYEV. SCF Done: E(RHF) = -82.6249157559 A.U. after 9 cycles Convg = 0.1141D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000000002 0.000000003 0.002957643 2 1 -0.000026707 -0.000002881 -0.000473823 3 1 0.000010873 0.000024561 -0.000473819 4 7 -0.000000025 0.000000033 -0.005473287 5 1 0.000674641 -0.000928221 0.001312375 6 1 0.000466520 0.001048327 0.001312360 7 1 0.000015842 -0.000021686 -0.000473811 8 1 -0.001141141 -0.000120136 0.001312361 ------------------------------------------------------------------- Cartesian Forces: Max 0.005473287 RMS 0.001421518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001536190 RMS 0.000736362 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= -5.17D-04 DEPred=-4.98D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 6.72D-02 DXNew= 5.0454D-01 2.0157D-01 Trust test= 1.04D+00 RLast= 6.72D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05582 0.05582 0.06708 0.06708 Eigenvalues --- 0.12445 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16882 0.17023 0.24065 0.24065 0.24078 Eigenvalues --- 0.46052 0.46052 0.55229 RFO step: Lambda=-6.83299455D-05 EMin= 2.29999998D-03 Quartic linear search produced a step of 0.03615. Iteration 1 RMS(Cart)= 0.00279050 RMS(Int)= 0.00001904 Iteration 2 RMS(Cart)= 0.00001484 RMS(Int)= 0.00001416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28243 0.00009 -0.00004 0.00035 0.00031 2.28273 R2 2.28243 0.00009 -0.00004 0.00035 0.00031 2.28273 R3 3.21266 -0.00154 -0.00102 -0.01007 -0.01109 3.20157 R4 2.28243 0.00009 -0.00004 0.00035 0.00031 2.28273 R5 1.89096 0.00153 -0.00061 0.00290 0.00230 1.89326 R6 1.89096 0.00153 -0.00061 0.00290 0.00230 1.89326 R7 1.89096 0.00153 -0.00061 0.00290 0.00230 1.89326 A1 1.99584 -0.00051 0.00024 -0.00313 -0.00291 1.99293 A2 1.81493 0.00067 -0.00030 0.00405 0.00374 1.81867 A3 1.99584 -0.00051 0.00024 -0.00313 -0.00291 1.99293 A4 1.81493 0.00067 -0.00030 0.00405 0.00374 1.81867 A5 1.99584 -0.00051 0.00024 -0.00313 -0.00291 1.99293 A6 1.81493 0.00067 -0.00030 0.00405 0.00374 1.81867 A7 1.92316 0.00077 0.00074 0.00562 0.00633 1.92949 A8 1.92316 0.00077 0.00074 0.00562 0.00633 1.92949 A9 1.92316 0.00077 0.00074 0.00562 0.00633 1.92949 A10 1.89794 -0.00079 -0.00075 -0.00576 -0.00654 1.89140 A11 1.89794 -0.00079 -0.00075 -0.00576 -0.00654 1.89140 A12 1.89794 -0.00079 -0.00075 -0.00576 -0.00654 1.89140 D1 -1.04723 0.00000 0.00000 0.00002 0.00002 -1.04721 D2 1.04717 0.00000 0.00000 0.00002 0.00002 1.04719 D3 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D4 1.04717 0.00000 0.00000 0.00002 0.00002 1.04719 D5 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D6 -1.04723 0.00000 0.00000 0.00002 0.00002 -1.04721 D7 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D8 -1.04723 0.00000 0.00000 0.00002 0.00002 -1.04721 D9 1.04717 0.00000 0.00000 0.00002 0.00002 1.04719 Item Value Threshold Converged? Maximum Force 0.001536 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.006921 0.001800 NO RMS Displacement 0.002788 0.001200 NO Predicted change in Energy=-3.495695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.957499 2 1 0 1.164620 0.122558 -1.253869 3 1 0 -0.476171 -1.069869 -1.253869 4 7 0 0.000000 0.000000 0.736700 5 1 0 0.551495 -0.758878 1.088409 6 1 0 0.381460 0.857048 1.088409 7 1 0 -0.688449 0.947311 -1.253869 8 1 0 -0.932955 -0.098169 1.088409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.207971 0.000000 3 H 1.207971 2.028319 0.000000 4 N 1.694199 2.309485 2.309485 0.000000 5 H 2.250729 2.576648 2.576640 1.001869 0.000000 6 H 2.250729 2.576640 3.151952 1.001869 1.624847 7 H 1.207971 2.028319 2.028319 2.309485 3.151952 8 H 2.250729 3.151952 2.576648 1.001869 1.624847 6 7 8 6 H 0.000000 7 H 2.576648 0.000000 8 H 1.624847 2.576640 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.2433732 17.1810131 17.1810131 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4292960787 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. 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=2525061. SCF Done: E(RHF) = -82.6249627099 A.U. after 8 cycles Convg = 0.1829D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000000015 0.000000012 0.001576203 2 1 0.000058122 0.000006094 -0.000187379 3 1 -0.000023781 -0.000053378 -0.000187378 4 7 -0.000000005 0.000000009 -0.002006499 5 1 0.000328527 -0.000452019 0.000330813 6 1 0.000227187 0.000510509 0.000330807 7 1 -0.000034327 0.000047272 -0.000187373 8 1 -0.000555708 -0.000058499 0.000330806 ------------------------------------------------------------------- Cartesian Forces: Max 0.002006499 RMS 0.000573405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001014073 RMS 0.000306155 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= -4.70D-05 DEPred=-3.50D-05 R= 1.34D+00 SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.0454D-01 6.3971D-02 Trust test= 1.34D+00 RLast= 2.13D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05515 0.05515 0.06671 0.06671 Eigenvalues --- 0.08606 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16675 0.18237 0.24065 0.24065 0.24111 Eigenvalues --- 0.46052 0.46052 0.51322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.47270594D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52787 -0.52787 Iteration 1 RMS(Cart)= 0.00149663 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000738 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000738 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28273 0.00010 0.00016 0.00046 0.00063 2.28336 R2 2.28273 0.00010 0.00016 0.00046 0.00063 2.28336 R3 3.20157 -0.00101 -0.00585 -0.00505 -0.01090 3.19067 R4 2.28273 0.00010 0.00016 0.00046 0.00063 2.28336 R5 1.89326 0.00064 0.00121 0.00040 0.00162 1.89487 R6 1.89326 0.00064 0.00121 0.00040 0.00162 1.89487 R7 1.89326 0.00064 0.00121 0.00040 0.00162 1.89487 A1 1.99293 -0.00019 -0.00153 -0.00019 -0.00174 1.99119 A2 1.81867 0.00024 0.00197 0.00025 0.00221 1.82089 A3 1.99293 -0.00019 -0.00153 -0.00019 -0.00174 1.99119 A4 1.81867 0.00024 0.00197 0.00025 0.00221 1.82089 A5 1.99293 -0.00019 -0.00153 -0.00019 -0.00174 1.99119 A6 1.81867 0.00024 0.00197 0.00025 0.00221 1.82089 A7 1.92949 0.00010 0.00334 -0.00102 0.00231 1.93180 A8 1.92949 0.00010 0.00334 -0.00102 0.00231 1.93180 A9 1.92949 0.00010 0.00334 -0.00102 0.00231 1.93180 A10 1.89140 -0.00011 -0.00345 0.00106 -0.00240 1.88900 A11 1.89140 -0.00011 -0.00345 0.00106 -0.00240 1.88900 A12 1.89140 -0.00011 -0.00345 0.00106 -0.00240 1.88900 D1 -1.04721 0.00000 0.00001 0.00000 0.00001 -1.04720 D2 1.04719 0.00000 0.00001 0.00000 0.00001 1.04720 D3 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D4 1.04719 0.00000 0.00001 0.00000 0.00001 1.04720 D5 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D6 -1.04721 0.00000 0.00001 0.00000 0.00001 -1.04720 D7 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D8 -1.04721 0.00000 0.00001 0.00000 0.00001 -1.04720 D9 1.04719 0.00000 0.00001 0.00000 0.00001 1.04720 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.005598 0.001800 NO RMS Displacement 0.001498 0.001200 NO Predicted change in Energy=-9.189839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.954537 2 1 0 1.164285 0.122518 -1.253580 3 1 0 -0.476039 -1.069559 -1.253580 4 7 0 0.000000 0.000000 0.733893 5 1 0 0.551492 -0.758863 1.088069 6 1 0 0.381448 0.857037 1.088069 7 1 0 -0.688246 0.947042 -1.253580 8 1 0 -0.932940 -0.098175 1.088069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.208303 0.000000 3 H 1.208303 2.027735 0.000000 4 N 1.688430 2.306647 2.306647 0.000000 5 H 2.247722 2.575979 2.575980 1.002724 0.000000 6 H 2.247722 2.575980 3.151250 1.002724 1.624822 7 H 1.208303 2.027735 2.027735 2.306647 3.151250 8 H 2.247722 3.151250 2.575979 1.002724 1.624822 6 7 8 6 H 0.000000 7 H 2.575979 0.000000 8 H 1.624822 2.575980 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.2703075 17.2550033 17.2550032 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4666923401 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. 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=2525061. SCF Done: E(RHF) = -82.6249726069 A.U. after 8 cycles Convg = 0.1560D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000000002 0.000000002 0.000418861 2 1 0.000021996 0.000002319 -0.000083334 3 1 -0.000008992 -0.000020206 -0.000083334 4 7 0.000000001 -0.000000001 0.000200026 5 1 -0.000012370 0.000017014 -0.000122962 6 1 -0.000008550 -0.000019219 -0.000122962 7 1 -0.000013003 0.000017886 -0.000083334 8 1 0.000020919 0.000002206 -0.000122962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418861 RMS 0.000108866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000168860 RMS 0.000075624 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= -9.90D-06 DEPred=-9.19D-06 R= 1.08D+00 SS= 1.41D+00 RLast= 1.36D-02 DXNew= 5.0454D-01 4.0800D-02 Trust test= 1.08D+00 RLast= 1.36D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05491 0.05491 0.06649 0.06649 Eigenvalues --- 0.07911 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16753 0.17976 0.24042 0.24065 0.24065 Eigenvalues --- 0.46052 0.46052 0.52549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.89344511D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25020 -0.37137 0.12116 Iteration 1 RMS(Cart)= 0.00046660 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28336 0.00004 0.00012 0.00012 0.00024 2.28360 R2 2.28336 0.00004 0.00012 0.00012 0.00024 2.28360 R3 3.19067 -0.00017 -0.00138 -0.00040 -0.00179 3.18888 R4 2.28336 0.00004 0.00012 0.00012 0.00024 2.28360 R5 1.89487 -0.00006 0.00013 -0.00023 -0.00011 1.89477 R6 1.89487 -0.00006 0.00013 -0.00023 -0.00011 1.89477 R7 1.89487 -0.00006 0.00013 -0.00023 -0.00011 1.89477 A1 1.99119 -0.00008 -0.00008 -0.00066 -0.00074 1.99045 A2 1.82089 0.00011 0.00010 0.00084 0.00094 1.82183 A3 1.99119 -0.00008 -0.00008 -0.00066 -0.00074 1.99045 A4 1.82089 0.00011 0.00010 0.00084 0.00094 1.82183 A5 1.99119 -0.00008 -0.00008 -0.00066 -0.00074 1.99045 A6 1.82089 0.00011 0.00010 0.00084 0.00094 1.82183 A7 1.93180 -0.00010 -0.00019 -0.00032 -0.00051 1.93129 A8 1.93180 -0.00010 -0.00019 -0.00032 -0.00051 1.93129 A9 1.93180 -0.00010 -0.00019 -0.00032 -0.00051 1.93129 A10 1.88900 0.00010 0.00019 0.00033 0.00053 1.88953 A11 1.88900 0.00010 0.00019 0.00033 0.00053 1.88953 A12 1.88900 0.00010 0.00019 0.00033 0.00053 1.88953 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.002049 0.001800 NO RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-4.866913D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.953452 2 1 0 1.164124 0.122501 -1.253632 3 1 0 -0.475973 -1.069411 -1.253632 4 7 0 0.000000 0.000000 0.734031 5 1 0 0.551565 -0.758964 1.087713 6 1 0 0.381499 0.857152 1.087713 7 1 0 -0.688151 0.946911 -1.253632 8 1 0 -0.933065 -0.098188 1.087713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.208428 0.000000 3 H 1.208428 2.027455 0.000000 4 N 1.687484 2.306729 2.306729 0.000000 5 H 2.246465 2.575675 2.575676 1.002667 0.000000 6 H 2.246465 2.575676 3.151000 1.002667 1.625039 7 H 1.208428 2.027455 2.027455 2.306729 3.151000 8 H 2.246465 3.151000 2.575675 1.002667 1.625039 6 7 8 6 H 0.000000 7 H 2.575675 0.000000 8 H 1.625039 2.575676 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Rotational constants (GHZ): 74.2750612 17.2676855 17.2676855 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4747651304 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. 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=2525061. DSYEVD returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 531092 trying DSYEV. SCF Done: E(RHF) = -82.6249732835 A.U. after 7 cycles Convg = 0.2446D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000001 -0.000000001 0.000051893 2 1 0.000007080 0.000000748 0.000006647 3 1 -0.000002893 -0.000006505 0.000006647 4 7 0.000000000 0.000000000 0.000068199 5 1 -0.000004198 0.000005771 -0.000046677 6 1 -0.000002899 -0.000006520 -0.000046677 7 1 -0.000004188 0.000005758 0.000006646 8 1 0.000007096 0.000000750 -0.000046677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068199 RMS 0.000024425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000071833 RMS 0.000024083 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.77D-07 DEPred=-4.87D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 3.06D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00230 0.05496 0.05496 0.06640 0.06640 Eigenvalues --- 0.07750 0.11914 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19317 0.24001 0.24065 0.24065 Eigenvalues --- 0.46052 0.46052 0.53776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.24797161D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10841 0.00362 -0.19586 0.08383 Iteration 1 RMS(Cart)= 0.00027012 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28360 0.00001 0.00007 -0.00003 0.00004 2.28364 R2 2.28360 0.00001 0.00007 -0.00003 0.00004 2.28364 R3 3.18888 -0.00007 -0.00049 -0.00008 -0.00057 3.18831 R4 2.28360 0.00001 0.00007 -0.00003 0.00004 2.28364 R5 1.89477 -0.00002 -0.00002 -0.00004 -0.00006 1.89470 R6 1.89477 -0.00002 -0.00002 -0.00004 -0.00006 1.89470 R7 1.89477 -0.00002 -0.00002 -0.00004 -0.00006 1.89470 A1 1.99045 0.00001 -0.00003 0.00000 -0.00003 1.99042 A2 1.82183 -0.00001 0.00004 -0.00001 0.00003 1.82186 A3 1.99045 0.00001 -0.00003 0.00000 -0.00003 1.99042 A4 1.82183 -0.00001 0.00004 -0.00001 0.00003 1.82186 A5 1.99045 0.00001 -0.00003 0.00000 -0.00003 1.99042 A6 1.82183 -0.00001 0.00004 -0.00001 0.00003 1.82186 A7 1.93129 -0.00004 -0.00033 0.00002 -0.00031 1.93099 A8 1.93129 -0.00004 -0.00033 0.00002 -0.00031 1.93099 A9 1.93129 -0.00004 -0.00033 0.00002 -0.00031 1.93099 A10 1.88953 0.00004 0.00034 -0.00002 0.00032 1.88985 A11 1.88953 0.00004 0.00034 -0.00002 0.00032 1.88985 A12 1.88953 0.00004 0.00034 -0.00002 0.00032 1.88985 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000607 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-5.817727D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2084 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2084 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6875 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.2084 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0027 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0027 -DE/DX = 0.0 ! ! R7 R(4,8) 1.0027 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.0443 -DE/DX = 0.0 ! ! A2 A(2,1,4) 104.3832 -DE/DX = 0.0 ! ! A3 A(2,1,7) 114.0443 -DE/DX = 0.0 ! ! A4 A(3,1,4) 104.3832 -DE/DX = 0.0 ! ! A5 A(3,1,7) 114.0443 -DE/DX = 0.0 ! ! A6 A(4,1,7) 104.3832 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.655 -DE/DX = 0.0 ! ! A8 A(1,4,6) 110.655 -DE/DX = 0.0 ! ! A9 A(1,4,8) 110.655 -DE/DX = 0.0 ! ! A10 A(5,4,6) 108.2619 -DE/DX = 0.0 ! ! A11 A(5,4,8) 108.2619 -DE/DX = 0.0 ! ! A12 A(6,4,8) 108.2619 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -59.9999 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.0001 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) -179.9999 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.0001 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -179.9999 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) -59.9999 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -179.9999 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -59.9999 -DE/DX = 0.0 ! ! D9 D(7,1,4,8) 60.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.953452 2 1 0 1.164124 0.122501 -1.253632 3 1 0 -0.475973 -1.069411 -1.253632 4 7 0 0.000000 0.000000 0.734031 5 1 0 0.551565 -0.758964 1.087713 6 1 0 0.381499 0.857152 1.087713 7 1 0 -0.688151 0.946911 -1.253632 8 1 0 -0.933065 -0.098188 1.087713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.208428 0.000000 3 H 1.208428 2.027455 0.000000 4 N 1.687484 2.306729 2.306729 0.000000 5 H 2.246465 2.575675 2.575676 1.002667 0.000000 6 H 2.246465 2.575676 3.151000 1.002667 1.625039 7 H 1.208428 2.027455 2.027455 2.306729 3.151000 8 H 2.246465 3.151000 2.575675 1.002667 1.625039 6 7 8 6 H 0.000000 7 H 2.575675 0.000000 8 H 1.625039 2.575676 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Rotational constants (GHZ): 74.2750612 17.2676855 17.2676855 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.64130 -7.52206 -1.24933 -0.72718 -0.72718 Alpha occ. eigenvalues -- -0.70173 -0.50398 -0.41001 -0.41001 Alpha virt. eigenvalues -- 0.17245 0.26189 0.26189 0.33514 0.36179 Alpha virt. eigenvalues -- 0.36179 0.40247 0.64580 0.64580 0.69275 Alpha virt. eigenvalues -- 0.86297 0.86297 0.88460 1.03925 1.08217 Alpha virt. eigenvalues -- 1.08217 1.13522 1.20519 1.20519 1.25061 Alpha virt. eigenvalues -- 1.43674 1.43674 1.69663 1.82048 1.82048 Alpha virt. eigenvalues -- 1.94140 2.05799 2.05799 2.31725 2.38779 Alpha virt. eigenvalues -- 2.52871 2.52871 2.59011 2.59011 2.60685 Alpha virt. eigenvalues -- 2.75630 2.76394 2.76394 3.01599 3.01599 Alpha virt. eigenvalues -- 3.06176 3.27541 3.27541 3.39060 3.58240 Alpha virt. eigenvalues -- 3.58301 3.58301 3.79673 3.79673 3.99952 Alpha virt. eigenvalues -- 4.53305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.451635 0.422503 0.422503 0.108772 -0.012041 -0.012041 2 H 0.422503 0.813569 -0.024209 -0.029685 -0.001744 -0.001744 3 H 0.422503 -0.024209 0.813569 -0.029685 -0.001744 0.002587 4 N 0.108772 -0.029685 -0.029685 6.638580 0.352117 0.352117 5 H -0.012041 -0.001744 -0.001744 0.352117 0.372593 -0.018825 6 H -0.012041 -0.001744 0.002587 0.352117 -0.018825 0.372593 7 H 0.422503 -0.024209 -0.024209 -0.029685 0.002587 -0.001744 8 H -0.012041 0.002587 -0.001744 0.352117 -0.018825 -0.018825 7 8 1 B 0.422503 -0.012041 2 H -0.024209 0.002587 3 H -0.024209 -0.001744 4 N -0.029685 0.352117 5 H 0.002587 -0.018825 6 H -0.001744 -0.018825 7 H 0.813569 -0.001744 8 H -0.001744 0.372593 Mulliken atomic charges: 1 1 B 0.208207 2 H -0.157068 3 H -0.157068 4 N -0.714648 5 H 0.325882 6 H 0.325882 7 H -0.157068 8 H 0.325882 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.262998 4 N 0.262998 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.1364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5408 Tot= 5.5408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8722 YY= -15.8722 ZZ= -16.4277 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1851 YY= 0.1851 ZZ= -0.3703 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7735 YYY= 0.5770 ZZZ= 18.9872 XYY= 1.7735 XXY= -0.5770 XXZ= 8.7820 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.7820 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.0618 YYYY= -35.0618 ZZZZ= -109.3401 XXXY= 0.0000 XXXZ= -0.5370 YYYX= 0.0000 YYYZ= 0.1747 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6873 XXZZ= -24.4408 YYZZ= -24.4408 XXYZ= -0.1747 YYXZ= 0.5370 ZZXY= 0.0000 N-N= 4.047476513039D+01 E-N=-2.729444315714D+02 KE= 8.253050431274D+01 1|1|UNPC-CHWS-LAP86|FOpt|RHF|6-31G(d,p)|B1H6N1|LEB09|23-Jan-2013|0||# opt hf/6-31g(d,p) geom=connectivity nosymm||amoniaborane 613g optimise d||0,1|B,-0.0000000012,0.000000001,-0.9534523342|H,1.1641240321,0.1225 009349,-1.2536320663|H,-0.4759730891,-1.0694114555,-1.2536320651|N,-0. 0000000005,0.0000000004,0.7340312897|H,0.5515653274,-0.7589639082,1.08 77127462|H,0.3814993611,0.8571515401,1.0877127464|H,-0.6881509404,0.94 69105182,-1.2536320636|H,-0.9330646894,-0.0981876308,1.0877127469||Ver sion=EM64W-G09RevC.01|HF=-82.6249733|RMSD=2.446e-009|RMSF=2.442e-005|D ipole=0.,0.,2.1799065|Quadrupole=0.137649,0.137649,-0.2752979,0.,0.,0. |PG=C03 [C3(B1N1),X(H6)]||@ REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 23 12:19:50 2013.