Entering Link 1 = C:\G09W\l1.exe PID= 3632. 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 21-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\yh1710\Desktop\3rd Year Computational\NH3BH3_321G_OPT.chk ------------------------------------------ # opt b3lyp/3-21g nosymm geom=connectivity ------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=5,11=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=5,11=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; 7/30=1/1,2,3,16; 1/14=-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; --------------- NH3BH3 321G OPT --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -0.59016 1.68852 0. H -0.59016 1.69157 1.7473 H -0.59016 3.20326 0.87101 H 1.66317 1.18565 0.87455 H 1.66317 2.69731 -0.00177 H 1.66317 2.70039 1.74553 N -0.2335 2.19445 0.87277 B 1.3065 2.19445 0.87277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.07 estimate D2E/DX2 ! ! R2 R(2,7) 1.07 estimate D2E/DX2 ! ! R3 R(3,7) 1.07 estimate D2E/DX2 ! ! R4 R(4,8) 1.07 estimate D2E/DX2 ! ! R5 R(5,8) 1.07 estimate D2E/DX2 ! ! R6 R(6,8) 1.07 estimate D2E/DX2 ! ! R7 R(7,8) 1.54 estimate D2E/DX2 ! ! A1 A(1,7,2) 109.4713 estimate D2E/DX2 ! ! A2 A(1,7,3) 109.4712 estimate D2E/DX2 ! ! A3 A(1,7,8) 109.4712 estimate D2E/DX2 ! ! A4 A(2,7,3) 109.4712 estimate D2E/DX2 ! ! A5 A(2,7,8) 109.4712 estimate D2E/DX2 ! ! A6 A(3,7,8) 109.4712 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.4713 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.4712 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.4712 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -60.0011 estimate D2E/DX2 ! ! D2 D(1,7,8,5) 59.9989 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 179.9989 estimate D2E/DX2 ! ! D4 D(2,7,8,4) 59.9989 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 179.9989 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -60.0011 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 179.9989 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -60.0011 estimate D2E/DX2 ! ! D9 D(3,7,8,6) 59.9989 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 -0.590164 1.688525 0.000000 2 1 0 -0.590164 1.691574 1.747300 3 1 0 -0.590164 3.203255 0.871009 4 1 0 1.663169 1.185647 0.874550 5 1 0 1.663169 2.697312 -0.001770 6 1 0 1.663169 2.700395 1.745530 7 7 0 -0.233498 2.194451 0.872770 8 5 0 1.306502 2.194451 0.872770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.747303 0.000000 3 H 1.747303 1.747303 0.000000 4 H 2.468852 2.468838 3.024610 0.000000 5 H 2.468838 3.024610 2.468853 1.747303 0.000000 6 H 3.024610 2.468853 2.468839 1.747303 1.747303 7 N 1.070000 1.070000 1.070000 2.148263 2.148263 8 B 2.148263 2.148263 2.148263 1.070000 1.070000 6 7 8 6 H 0.000000 7 N 2.148263 0.000000 8 B 1.070000 1.540000 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): 82.1231734 19.8877534 19.8877528 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.3267005319 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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. 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=1053798. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7232919591 A.U. after 11 cycles Convg = 0.4901D-08 -V/T = 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34604 -6.56831 -0.93969 -0.54383 -0.54383 Alpha occ. eigenvalues -- -0.52073 -0.36369 -0.26183 -0.26183 Alpha virt. eigenvalues -- 0.03324 0.10518 0.10518 0.22941 0.27373 Alpha virt. eigenvalues -- 0.27373 0.43599 0.48545 0.48545 0.55555 Alpha virt. eigenvalues -- 0.77167 0.90950 0.92313 0.92313 1.14876 Alpha virt. eigenvalues -- 1.14876 1.26787 1.33337 1.33337 1.42246 Alpha virt. eigenvalues -- 2.47071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.438092 -0.021948 -0.021948 -0.003503 -0.003503 0.003900 2 H -0.021948 0.438092 -0.021948 -0.003503 0.003900 -0.003502 3 H -0.021948 -0.021948 0.438091 0.003900 -0.003503 -0.003503 4 H -0.003503 -0.003503 0.003900 0.622499 -0.027122 -0.027122 5 H -0.003503 0.003900 -0.003503 -0.027122 0.622487 -0.027122 6 H 0.003900 -0.003502 -0.003503 -0.027122 -0.027122 0.622486 7 N 0.307492 0.307492 0.307492 -0.023860 -0.023861 -0.023861 8 B -0.036314 -0.036314 -0.036312 0.439047 0.439051 0.439051 7 8 1 H 0.307492 -0.036314 2 H 0.307492 -0.036314 3 H 0.307492 -0.036312 4 H -0.023860 0.439047 5 H -0.023861 0.439051 6 H -0.023861 0.439051 7 N 6.690514 0.156394 8 B 0.156394 4.009794 Mulliken atomic charges: 1 1 H 0.337731 2 H 0.337731 3 H 0.337729 4 H 0.019664 5 H 0.019672 6 H 0.019672 7 N -0.697802 8 B -0.374397 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315389 8 B -0.315389 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 483.6172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7699 Y= 0.0000 Z= 0.0000 Tot= 5.7699 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2663 YY= -14.9885 ZZ= -14.9886 XY= -12.6618 XZ= -5.0358 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1852 YY= 2.0926 ZZ= 2.0925 XY= -12.6618 XZ= -5.0358 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.5054 YYY= -97.0434 ZZZ= -39.2363 XYY= -42.0473 XXY= -46.6679 XXZ= -18.5606 XZZ= -18.6567 YZZ= -34.5236 YYZ= -13.0901 XYZ= -11.0508 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.0234 YYYY= -448.4469 ZZZZ= -98.1684 XXXY= -91.0814 XXXZ= -36.2246 YYYX= -155.2505 YYYZ= -84.7529 ZZZX= -41.1792 ZZZY= -90.3748 XXYY= -132.5601 XXZZ= -46.3489 YYZZ= -100.6719 XXYZ= -40.7303 YYXZ= -36.6956 ZZXY= -40.5539 N-N= 4.232670053191D+01 E-N=-2.759342513976D+02 KE= 8.225338810646D+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 1 0.004546896 0.014297247 0.024676855 2 1 0.004546986 0.014210983 -0.024726868 3 1 0.004558893 -0.028526195 0.000049431 4 1 0.024934218 -0.087891278 0.000155251 5 1 0.024935934 0.043814514 -0.076190863 6 1 0.024935949 0.044082695 0.076036097 7 7 -0.061040517 0.000029787 0.000000608 8 5 -0.027418359 -0.000017754 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.087891278 RMS 0.036526286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.091176816 RMS 0.032720759 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 --- 0.00369 0.05806 0.05806 0.05806 0.05806 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-6.98281941D-02 EMin= 3.69149263D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.06352882 RMS(Int)= 0.00075677 Iteration 2 RMS(Cart)= 0.00106031 RMS(Int)= 0.00011310 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00011310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.02840 0.00000 -0.04747 -0.04747 1.97454 R2 2.02201 -0.02840 0.00000 -0.04747 -0.04747 1.97454 R3 2.02201 -0.02842 0.00000 -0.04749 -0.04749 1.97452 R4 2.02201 0.09117 0.00000 0.15238 0.15238 2.17439 R5 2.02201 0.09118 0.00000 0.15238 0.15238 2.17439 R6 2.02201 0.09118 0.00000 0.15238 0.15238 2.17439 R7 2.91018 0.04739 0.00000 0.09863 0.09863 3.00881 A1 1.91063 -0.00528 0.00000 -0.01699 -0.01713 1.89350 A2 1.91063 -0.00527 0.00000 -0.01694 -0.01709 1.89355 A3 1.91063 0.00528 0.00000 0.01696 0.01681 1.92744 A4 1.91063 -0.00527 0.00000 -0.01694 -0.01709 1.89355 A5 1.91063 0.00528 0.00000 0.01696 0.01681 1.92744 A6 1.91063 0.00527 0.00000 0.01695 0.01680 1.92743 A7 1.91063 0.00585 0.00000 0.01882 0.01862 1.92926 A8 1.91063 0.00585 0.00000 0.01882 0.01862 1.92926 A9 1.91063 -0.00585 0.00000 -0.01880 -0.01899 1.89165 A10 1.91063 0.00585 0.00000 0.01880 0.01860 1.92923 A11 1.91063 -0.00585 0.00000 -0.01882 -0.01901 1.89162 A12 1.91063 -0.00585 0.00000 -0.01882 -0.01901 1.89162 D1 -1.04722 0.00000 0.00000 0.00002 0.00002 -1.04720 D2 1.04718 0.00001 0.00000 0.00003 0.00003 1.04721 D3 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D4 1.04718 0.00000 0.00000 -0.00002 -0.00002 1.04716 D5 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D6 -1.04722 -0.00001 0.00000 -0.00003 -0.00003 -1.04725 D7 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D8 -1.04722 0.00000 0.00000 0.00002 0.00002 -1.04720 D9 1.04718 0.00000 0.00000 -0.00001 -0.00001 1.04716 Item Value Threshold Converged? Maximum Force 0.091177 0.000450 NO RMS Force 0.032721 0.000300 NO Maximum Displacement 0.157074 0.001800 NO RMS Displacement 0.063252 0.001200 NO Predicted change in Energy=-3.567651D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.623675 1.703403 0.025683 2 1 0 -0.623675 1.706363 1.721566 3 1 0 -0.623649 3.173580 0.871060 4 1 0 1.696197 1.102527 0.874697 5 1 0 1.696182 2.738751 -0.073820 6 1 0 1.696183 2.742087 1.817433 7 7 0 -0.258868 2.194457 0.872770 8 5 0 1.333325 2.194444 0.872770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.695885 0.000000 3 H 1.695902 1.695903 0.000000 4 H 2.542378 2.542364 3.109817 0.000000 5 H 2.542358 3.109819 2.542341 1.891273 0.000000 6 H 3.109819 2.542372 2.542328 1.891271 1.891256 7 N 1.044880 1.044880 1.044869 2.239330 2.239311 8 B 2.188271 2.188271 2.188255 1.150636 1.150638 6 7 8 6 H 0.000000 7 N 2.239311 0.000000 8 B 1.150638 1.592194 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): 77.7093754 18.6791636 18.6791082 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2912225305 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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. 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=1053798. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7579682612 A.U. after 10 cycles Convg = 0.2984D-08 -V/T = 2.0090 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 1 0.003362494 0.005556781 0.009589587 2 1 0.003362729 0.005523185 -0.009609116 3 1 0.003371994 -0.011082795 0.000019169 4 1 0.006073739 -0.032197212 0.000056991 5 1 0.006073181 0.016053021 -0.027913447 6 1 0.006072959 0.016151395 0.027856810 7 7 -0.033796843 0.000012647 0.000000369 8 5 0.005479747 -0.000017022 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.033796843 RMS 0.014135939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032473155 RMS 0.012350853 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.47D-02 DEPred=-3.57D-02 R= 9.72D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 9.72D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05629 0.05629 0.06006 0.06006 Eigenvalues --- 0.15704 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16145 0.27671 0.36982 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39379 RFO step: Lambda=-1.89717636D-03 EMin= 3.69149263D-03 Quartic linear search produced a step of 0.82714. Iteration 1 RMS(Cart)= 0.05492307 RMS(Int)= 0.00217665 Iteration 2 RMS(Cart)= 0.00261834 RMS(Int)= 0.00084685 Iteration 3 RMS(Cart)= 0.00000796 RMS(Int)= 0.00084682 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97454 -0.01156 -0.03926 -0.00489 -0.04416 1.93038 R2 1.97454 -0.01156 -0.03926 -0.00490 -0.04416 1.93038 R3 1.97452 -0.01156 -0.03928 -0.00490 -0.04418 1.93034 R4 2.17439 0.03247 0.12604 -0.00692 0.11912 2.29350 R5 2.17439 0.03247 0.12604 -0.00690 0.11914 2.29353 R6 2.17439 0.03247 0.12604 -0.00690 0.11914 2.29353 R7 3.00881 0.02370 0.08158 0.04399 0.12557 3.13438 A1 1.89350 -0.00071 -0.01417 0.01052 -0.00377 1.88973 A2 1.89355 -0.00070 -0.01413 0.01057 -0.00369 1.88986 A3 1.92744 0.00069 0.01390 -0.01017 0.00360 1.93105 A4 1.89355 -0.00070 -0.01413 0.01057 -0.00368 1.88986 A5 1.92744 0.00068 0.01390 -0.01018 0.00360 1.93104 A6 1.92743 0.00068 0.01390 -0.01025 0.00352 1.93095 A7 1.92926 0.00477 0.01540 0.03407 0.04750 1.97675 A8 1.92926 0.00477 0.01540 0.03407 0.04749 1.97675 A9 1.89165 -0.00497 -0.01570 -0.03542 -0.05278 1.83887 A10 1.92923 0.00477 0.01538 0.03400 0.04740 1.97663 A11 1.89162 -0.00498 -0.01573 -0.03555 -0.05293 1.83869 A12 1.89162 -0.00498 -0.01573 -0.03556 -0.05294 1.83868 D1 -1.04720 0.00000 0.00001 0.00000 0.00001 -1.04719 D2 1.04721 0.00000 0.00003 0.00005 0.00008 1.04729 D3 3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14153 D4 1.04716 0.00000 -0.00001 -0.00001 -0.00002 1.04714 D5 3.14157 0.00000 0.00000 0.00005 0.00004 -3.14157 D6 -1.04725 0.00000 -0.00003 -0.00006 -0.00008 -1.04733 D7 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D8 -1.04720 0.00000 0.00001 0.00005 0.00006 -1.04714 D9 1.04716 0.00000 -0.00001 -0.00005 -0.00006 1.04710 Item Value Threshold Converged? Maximum Force 0.032473 0.000450 NO RMS Force 0.012351 0.000300 NO Maximum Displacement 0.148266 0.001800 NO RMS Displacement 0.054629 0.001200 NO Predicted change in Energy=-5.671600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.638405 1.715029 0.045754 2 1 0 -0.638400 1.717916 1.701455 3 1 0 -0.638258 3.150421 0.871102 4 1 0 1.701777 1.024068 0.874837 5 1 0 1.701629 2.777872 -0.141807 6 1 0 1.701623 2.781449 1.885280 7 7 0 -0.278296 2.194457 0.872770 8 5 0 1.380349 2.194398 0.872768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.655704 0.000000 3 H 1.655763 1.655765 0.000000 4 H 2.577065 2.577044 3.161828 0.000000 5 H 2.576931 3.161781 2.576790 2.027164 0.000000 6 H 3.161778 2.576937 2.576770 2.027161 2.027090 7 N 1.021512 1.021511 1.021491 2.300109 2.299965 8 B 2.233633 2.233631 2.233553 1.213669 1.213683 6 7 8 6 H 0.000000 7 N 2.299960 0.000000 8 B 1.213683 1.658645 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): 73.1968030 17.5983167 17.5981145 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4468990520 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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. 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=1053798. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7662598975 A.U. after 10 cycles Convg = 0.7599D-08 -V/T = 2.0107 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 1 -0.000180428 -0.003293565 -0.005693464 2 1 -0.000180296 -0.003273533 0.005705027 3 1 -0.000175736 0.006584213 -0.000011354 4 1 -0.000137838 0.000539590 -0.000000914 5 1 -0.000130273 -0.000269782 0.000468355 6 1 -0.000129695 -0.000271265 -0.000466978 7 7 -0.005081297 -0.000014756 -0.000000400 8 5 0.006015563 -0.000000903 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.006584213 RMS 0.002835114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006222461 RMS 0.002488439 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.29D-03 DEPred=-5.67D-03 R= 1.46D+00 SS= 1.41D+00 RLast= 2.82D-01 DXNew= 8.4853D-01 8.4547D-01 Trust test= 1.46D+00 RLast= 2.82D-01 DXMaxT set to 8.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05591 0.05592 0.06552 0.06554 Eigenvalues --- 0.14607 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16249 0.23222 0.35198 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39963 RFO step: Lambda=-5.36091778D-04 EMin= 3.69149263D-03 Quartic linear search produced a step of -0.02282. Iteration 1 RMS(Cart)= 0.00812013 RMS(Int)= 0.00009432 Iteration 2 RMS(Cart)= 0.00008819 RMS(Int)= 0.00003725 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93038 0.00622 0.00101 0.01415 0.01515 1.94553 R2 1.93038 0.00622 0.00101 0.01415 0.01515 1.94553 R3 1.93034 0.00622 0.00101 0.01415 0.01516 1.94550 R4 2.29350 -0.00056 -0.00272 0.00465 0.00193 2.29543 R5 2.29353 -0.00056 -0.00272 0.00466 0.00194 2.29547 R6 2.29353 -0.00055 -0.00272 0.00466 0.00194 2.29547 R7 3.13438 0.00562 -0.00287 0.02438 0.02151 3.15590 A1 1.88973 0.00208 0.00009 0.01214 0.01216 1.90189 A2 1.88986 0.00207 0.00008 0.01208 0.01210 1.90196 A3 1.93105 -0.00199 -0.00008 -0.01159 -0.01174 1.91930 A4 1.88986 0.00207 0.00008 0.01208 0.01210 1.90196 A5 1.93104 -0.00199 -0.00008 -0.01159 -0.01175 1.91930 A6 1.93095 -0.00199 -0.00008 -0.01165 -0.01180 1.91915 A7 1.97675 -0.00002 -0.00108 0.00140 0.00036 1.97711 A8 1.97675 -0.00002 -0.00108 0.00140 0.00036 1.97711 A9 1.83887 0.00002 0.00120 -0.00170 -0.00045 1.83841 A10 1.97663 -0.00002 -0.00108 0.00138 0.00034 1.97697 A11 1.83869 0.00002 0.00121 -0.00166 -0.00041 1.83828 A12 1.83868 0.00002 0.00121 -0.00165 -0.00041 1.83827 D1 -1.04719 0.00000 0.00000 -0.00003 -0.00003 -1.04722 D2 1.04729 0.00000 0.00000 -0.00003 -0.00003 1.04726 D3 3.14153 0.00000 0.00000 -0.00003 -0.00003 3.14150 D4 1.04714 0.00000 0.00000 0.00004 0.00004 1.04718 D5 -3.14157 0.00000 0.00000 0.00004 0.00004 -3.14153 D6 -1.04733 0.00000 0.00000 0.00004 0.00004 -1.04729 D7 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D8 -1.04714 0.00000 0.00000 0.00000 0.00000 -1.04714 D9 1.04710 0.00000 0.00000 0.00000 0.00000 1.04710 Item Value Threshold Converged? Maximum Force 0.006222 0.000450 NO RMS Force 0.002488 0.000300 NO Maximum Displacement 0.022099 0.001800 NO RMS Displacement 0.008113 0.001200 NO Predicted change in Energy=-2.739581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.638691 1.709160 0.035614 2 1 0 -0.638686 1.712086 1.711615 3 1 0 -0.638513 3.162116 0.871080 4 1 0 1.704113 1.022948 0.874838 5 1 0 1.703986 2.778443 -0.142777 6 1 0 1.703985 2.782021 1.886251 7 7 0 -0.287102 2.194434 0.872769 8 5 0 1.382927 2.194403 0.872769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.676003 0.000000 3 H 1.676032 1.676033 0.000000 4 H 2.581456 2.581436 3.172372 0.000000 5 H 2.581342 3.172381 2.581165 2.029115 0.000000 6 H 3.172383 2.581350 2.581151 2.029112 2.029031 7 N 1.029531 1.029531 1.029514 2.310264 2.310159 8 B 2.241256 2.241253 2.241136 1.214690 1.214708 6 7 8 6 H 0.000000 7 N 2.310158 0.000000 8 B 1.214709 1.670029 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): 72.3993129 17.4199263 17.4197532 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2310257293 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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. 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=1053798. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7665514873 A.U. after 9 cycles Convg = 0.7602D-08 -V/T = 2.0113 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 1 0.000773488 0.000408935 0.000700703 2 1 0.000773419 0.000406445 -0.000702013 3 1 0.000775647 -0.000806695 0.000001490 4 1 -0.000501721 0.000968911 -0.000001718 5 1 -0.000499217 -0.000485302 0.000841341 6 1 -0.000499105 -0.000488213 -0.000839497 7 7 -0.005194582 -0.000002155 -0.000000060 8 5 0.004372071 -0.000001928 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.005194582 RMS 0.001492189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002872028 RMS 0.000766159 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.92D-04 DEPred=-2.74D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 4.49D-02 DXNew= 1.4219D+00 1.3483D-01 Trust test= 1.06D+00 RLast= 4.49D-02 DXMaxT set to 8.45D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05715 0.05716 0.06557 0.06558 Eigenvalues --- 0.12399 0.15635 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21680 0.34115 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.49943 RFO step: Lambda=-6.41109197D-05 EMin= 3.69149263D-03 Quartic linear search produced a step of 0.08269. Iteration 1 RMS(Cart)= 0.00206834 RMS(Int)= 0.00001010 Iteration 2 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94553 -0.00103 0.00125 -0.00283 -0.00158 1.94396 R2 1.94553 -0.00103 0.00125 -0.00283 -0.00158 1.94396 R3 1.94550 -0.00102 0.00125 -0.00282 -0.00157 1.94393 R4 2.29543 -0.00107 0.00016 -0.00155 -0.00139 2.29404 R5 2.29547 -0.00107 0.00016 -0.00155 -0.00139 2.29407 R6 2.29547 -0.00107 0.00016 -0.00155 -0.00139 2.29408 R7 3.15590 0.00287 0.00178 0.01314 0.01492 3.17082 A1 1.90189 0.00044 0.00101 0.00336 0.00435 1.90624 A2 1.90196 0.00044 0.00100 0.00334 0.00433 1.90629 A3 1.91930 -0.00043 -0.00097 -0.00328 -0.00427 1.91504 A4 1.90196 0.00044 0.00100 0.00334 0.00433 1.90629 A5 1.91930 -0.00043 -0.00097 -0.00328 -0.00427 1.91503 A6 1.91915 -0.00043 -0.00098 -0.00330 -0.00429 1.91486 A7 1.97711 0.00025 0.00003 0.00206 0.00209 1.97920 A8 1.97711 0.00025 0.00003 0.00206 0.00209 1.97920 A9 1.83841 -0.00031 -0.00004 -0.00247 -0.00251 1.83590 A10 1.97697 0.00025 0.00003 0.00206 0.00208 1.97904 A11 1.83828 -0.00031 -0.00003 -0.00248 -0.00251 1.83576 A12 1.83827 -0.00031 -0.00003 -0.00248 -0.00251 1.83576 D1 -1.04722 0.00000 0.00000 -0.00001 -0.00001 -1.04723 D2 1.04726 0.00000 0.00000 -0.00001 -0.00001 1.04725 D3 3.14150 0.00000 0.00000 -0.00001 -0.00002 3.14148 D4 1.04718 0.00000 0.00000 0.00001 0.00001 1.04719 D5 -3.14153 0.00000 0.00000 0.00001 0.00002 -3.14151 D6 -1.04729 0.00000 0.00000 0.00001 0.00001 -1.04728 D7 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D8 -1.04714 0.00000 0.00000 0.00000 0.00000 -1.04713 D9 1.04710 0.00000 0.00000 0.00000 0.00000 1.04710 Item Value Threshold Converged? Maximum Force 0.002872 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.008370 0.001800 NO RMS Displacement 0.002067 0.001200 NO Predicted change in Energy=-3.351681D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.638705 1.708808 0.034996 2 1 0 -0.638700 1.711735 1.712233 3 1 0 -0.638510 3.162824 0.871079 4 1 0 1.704448 1.022855 0.874839 5 1 0 1.704312 2.778492 -0.142856 6 1 0 1.704311 2.782071 1.886329 7 7 0 -0.291531 2.194426 0.872769 8 5 0 1.386394 2.194401 0.872769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.677240 0.000000 3 H 1.677259 1.677260 0.000000 4 H 2.581905 2.581885 3.173158 0.000000 5 H 2.581779 3.173174 2.581586 2.029277 0.000000 6 H 3.173177 2.581788 2.581572 2.029274 2.029189 7 N 1.028697 1.028697 1.028684 2.314415 2.314307 8 B 2.244702 2.244699 2.244567 1.213953 1.213972 6 7 8 6 H 0.000000 7 N 2.314307 0.000000 8 B 1.213974 1.677926 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): 72.3494058 17.3192347 17.3190681 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1763894145 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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=1053798. SCF Done: E(RB3LYP) = -82.7666007158 A.U. after 7 cycles Convg = 0.4059D-08 -V/T = 2.0114 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 1 0.000317762 0.000293870 0.000503844 2 1 0.000317759 0.000292076 -0.000504832 3 1 0.000319671 -0.000580364 0.000001072 4 1 -0.000381061 0.000750470 -0.000001363 5 1 -0.000378798 -0.000377118 0.000652116 6 1 -0.000378735 -0.000379434 -0.000650780 7 7 -0.002249480 0.000000732 0.000000047 8 5 0.002432883 -0.000000231 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.002432883 RMS 0.000775423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001294288 RMS 0.000436605 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= -4.92D-05 DEPred=-3.35D-05 R= 1.47D+00 SS= 1.41D+00 RLast= 1.95D-02 DXNew= 1.4219D+00 5.8409D-02 Trust test= 1.47D+00 RLast= 1.95D-02 DXMaxT set to 8.45D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.05760 0.05761 0.06582 0.06583 Eigenvalues --- 0.08770 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.20404 0.30304 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.25581635D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.87311 -0.87311 Iteration 1 RMS(Cart)= 0.00176972 RMS(Int)= 0.00000855 Iteration 2 RMS(Cart)= 0.00000445 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 1.94396 -0.00066 -0.00138 -0.00054 -0.00191 1.94204 R2 1.94396 -0.00066 -0.00138 -0.00054 -0.00191 1.94204 R3 1.94393 -0.00066 -0.00137 -0.00054 -0.00191 1.94202 R4 2.29404 -0.00083 -0.00122 -0.00187 -0.00309 2.29095 R5 2.29407 -0.00083 -0.00121 -0.00187 -0.00309 2.29099 R6 2.29408 -0.00083 -0.00121 -0.00187 -0.00309 2.29099 R7 3.17082 0.00129 0.01303 -0.00021 0.01282 3.18364 A1 1.90624 0.00010 0.00379 -0.00098 0.00280 1.90904 A2 1.90629 0.00010 0.00378 -0.00097 0.00279 1.90908 A3 1.91504 -0.00010 -0.00373 0.00096 -0.00277 1.91226 A4 1.90629 0.00010 0.00378 -0.00097 0.00279 1.90908 A5 1.91503 -0.00010 -0.00373 0.00096 -0.00277 1.91226 A6 1.91486 -0.00010 -0.00375 0.00097 -0.00279 1.91208 A7 1.97920 0.00019 0.00182 0.00067 0.00249 1.98169 A8 1.97920 0.00019 0.00182 0.00067 0.00249 1.98168 A9 1.83590 -0.00023 -0.00219 -0.00083 -0.00303 1.83288 A10 1.97904 0.00019 0.00181 0.00069 0.00249 1.98154 A11 1.83576 -0.00023 -0.00220 -0.00082 -0.00303 1.83274 A12 1.83576 -0.00023 -0.00220 -0.00082 -0.00302 1.83273 D1 -1.04723 0.00000 -0.00001 0.00000 -0.00001 -1.04724 D2 1.04725 0.00000 -0.00001 0.00000 -0.00001 1.04724 D3 3.14148 0.00000 -0.00001 0.00001 0.00000 3.14148 D4 1.04719 0.00000 0.00001 0.00000 0.00001 1.04720 D5 -3.14151 0.00000 0.00001 -0.00001 0.00000 -3.14151 D6 -1.04728 0.00000 0.00001 0.00000 0.00001 -1.04727 D7 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D8 -1.04713 0.00000 0.00000 -0.00001 0.00000 -1.04714 D9 1.04710 0.00000 0.00000 0.00001 0.00000 1.04710 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.007077 0.001800 NO RMS Displacement 0.001771 0.001200 NO Predicted change in Energy=-1.659663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.638717 1.708806 0.034989 2 1 0 -0.638713 1.711733 1.712240 3 1 0 -0.638516 3.162829 0.871079 4 1 0 1.704226 1.023478 0.874838 5 1 0 1.704086 2.778181 -0.142319 6 1 0 1.704086 2.781758 1.885793 7 7 0 -0.294572 2.194423 0.872769 8 5 0 1.390139 2.194402 0.872769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.677254 0.000000 3 H 1.677268 1.677269 0.000000 4 H 2.581550 2.581530 3.172582 0.000000 5 H 2.581419 3.172603 2.581223 2.028199 0.000000 6 H 3.172605 2.581430 2.581209 2.028196 2.028115 7 N 1.027684 1.027684 1.027672 2.316529 2.316422 8 B 2.248095 2.248093 2.247953 1.212319 1.212338 6 7 8 6 H 0.000000 7 N 2.316422 0.000000 8 B 1.212340 1.684711 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): 72.3946401 17.2383671 17.2382156 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1423425432 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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=1053798. SCF Done: E(RB3LYP) = -82.7666185033 A.U. after 7 cycles Convg = 0.4938D-08 -V/T = 2.0113 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 1 -0.000052935 0.000038038 0.000063304 2 1 -0.000052893 0.000037773 -0.000063402 3 1 -0.000051289 -0.000071726 0.000000174 4 1 -0.000082156 0.000167562 -0.000000359 5 1 -0.000080195 -0.000086743 0.000146946 6 1 -0.000080139 -0.000087329 -0.000146708 7 7 0.000082045 0.000001870 0.000000045 8 5 0.000317561 0.000000553 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317561 RMS 0.000099541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000185084 RMS 0.000075050 Search for a local minimum. Step number 6 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 6 DE= -1.78D-05 DEPred=-1.66D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 1.72D-02 DXNew= 1.4219D+00 5.1669D-02 Trust test= 1.07D+00 RLast= 1.72D-02 DXMaxT set to 8.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.05789 0.05790 0.06613 0.06614 Eigenvalues --- 0.08675 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16299 0.19913 0.26717 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.45272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.28810608D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39249 -0.69761 0.30512 Iteration 1 RMS(Cart)= 0.00034383 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.94204 -0.00005 -0.00027 0.00016 -0.00011 1.94194 R2 1.94204 -0.00005 -0.00027 0.00016 -0.00011 1.94193 R3 1.94202 -0.00005 -0.00027 0.00016 -0.00011 1.94191 R4 2.29095 -0.00018 -0.00079 -0.00003 -0.00082 2.29014 R5 2.29099 -0.00019 -0.00079 -0.00003 -0.00082 2.29017 R6 2.29099 -0.00019 -0.00079 -0.00003 -0.00082 2.29017 R7 3.18364 0.00008 0.00048 0.00037 0.00085 3.18449 A1 1.90904 -0.00007 -0.00023 -0.00021 -0.00043 1.90861 A2 1.90908 -0.00007 -0.00022 -0.00021 -0.00043 1.90865 A3 1.91226 0.00007 0.00021 0.00021 0.00043 1.91269 A4 1.90908 -0.00007 -0.00022 -0.00021 -0.00043 1.90865 A5 1.91226 0.00007 0.00021 0.00021 0.00043 1.91269 A6 1.91208 0.00007 0.00022 0.00021 0.00043 1.91251 A7 1.98169 0.00004 0.00034 0.00001 0.00035 1.98204 A8 1.98168 0.00004 0.00034 0.00001 0.00035 1.98203 A9 1.83288 -0.00005 -0.00042 -0.00001 -0.00043 1.83245 A10 1.98154 0.00004 0.00034 0.00001 0.00036 1.98190 A11 1.83274 -0.00005 -0.00042 -0.00001 -0.00043 1.83231 A12 1.83273 -0.00005 -0.00042 -0.00001 -0.00043 1.83231 D1 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D2 1.04724 0.00000 0.00000 0.00000 0.00000 1.04723 D3 3.14148 0.00000 0.00000 0.00000 0.00001 3.14148 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D5 -3.14151 0.00000 0.00000 0.00000 -0.00001 -3.14152 D6 -1.04727 0.00000 0.00000 0.00000 0.00000 -1.04727 D7 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D8 -1.04714 0.00000 0.00000 0.00000 -0.00001 -1.04714 D9 1.04710 0.00000 0.00000 0.00000 0.00001 1.04711 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.001140 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-3.375293D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0277 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.0277 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.0277 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.2123 -DE/DX = -0.0002 ! ! R5 R(5,8) 1.2123 -DE/DX = -0.0002 ! ! R6 R(6,8) 1.2123 -DE/DX = -0.0002 ! ! R7 R(7,8) 1.6847 -DE/DX = 0.0001 ! ! A1 A(1,7,2) 109.3798 -DE/DX = -0.0001 ! ! A2 A(1,7,3) 109.3821 -DE/DX = -0.0001 ! ! A3 A(1,7,8) 109.5645 -DE/DX = 0.0001 ! ! A4 A(2,7,3) 109.3822 -DE/DX = -0.0001 ! ! A5 A(2,7,8) 109.5643 -DE/DX = 0.0001 ! ! A6 A(3,7,8) 109.5539 -DE/DX = 0.0001 ! ! A7 A(4,8,5) 113.5424 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.542 -DE/DX = 0.0 ! ! A9 A(4,8,7) 105.0161 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.5337 -DE/DX = 0.0 ! ! A11 A(5,8,7) 105.008 -DE/DX = 0.0 ! ! A12 A(6,8,7) 105.0079 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -60.0025 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) 60.0022 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 179.9933 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) 59.9999 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) -179.9954 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -60.0043 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 179.9987 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -59.9966 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) 59.9945 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.638717 1.708806 0.034989 2 1 0 -0.638713 1.711733 1.712240 3 1 0 -0.638516 3.162829 0.871079 4 1 0 1.704226 1.023478 0.874838 5 1 0 1.704086 2.778181 -0.142319 6 1 0 1.704086 2.781758 1.885793 7 7 0 -0.294572 2.194423 0.872769 8 5 0 1.390139 2.194402 0.872769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.677254 0.000000 3 H 1.677268 1.677269 0.000000 4 H 2.581550 2.581530 3.172582 0.000000 5 H 2.581419 3.172603 2.581223 2.028199 0.000000 6 H 3.172605 2.581430 2.581209 2.028196 2.028115 7 N 1.027684 1.027684 1.027672 2.316529 2.316422 8 B 2.248095 2.248093 2.247953 1.212319 1.212338 6 7 8 6 H 0.000000 7 N 2.316422 0.000000 8 B 1.212340 1.684711 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): 72.3946401 17.2383671 17.2382156 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33648 -6.62762 -0.94743 -0.55208 -0.55207 Alpha occ. eigenvalues -- -0.49992 -0.34467 -0.26560 -0.26559 Alpha virt. eigenvalues -- 0.04579 0.12401 0.12402 0.18627 0.23797 Alpha virt. eigenvalues -- 0.23800 0.31669 0.48417 0.48418 0.52798 Alpha virt. eigenvalues -- 0.83481 0.91403 0.91405 0.94457 1.12204 Alpha virt. eigenvalues -- 1.12205 1.21379 1.24832 1.24834 1.28679 Alpha virt. eigenvalues -- 2.40474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418358 -0.022590 -0.022585 -0.001833 -0.001834 0.002246 2 H -0.022590 0.418357 -0.022585 -0.001833 0.002246 -0.001834 3 H -0.022585 -0.022585 0.418342 0.002245 -0.001834 -0.001834 4 H -0.001833 -0.001833 0.002245 0.674871 -0.021551 -0.021551 5 H -0.001834 0.002246 -0.001834 -0.021551 0.674901 -0.021565 6 H 0.002246 -0.001834 -0.001834 -0.021551 -0.021565 0.674901 7 N 0.310269 0.310270 0.310277 -0.022116 -0.022122 -0.022122 8 B -0.025060 -0.025061 -0.025072 0.417556 0.417551 0.417551 7 8 1 H 0.310269 -0.025060 2 H 0.310270 -0.025061 3 H 0.310277 -0.025072 4 H -0.022116 0.417556 5 H -0.022122 0.417551 6 H -0.022122 0.417551 7 N 6.681930 0.162091 8 B 0.162091 3.903705 Mulliken atomic charges: 1 1 H 0.343030 2 H 0.343030 3 H 0.343047 4 H -0.025788 5 H -0.025791 6 H -0.025791 7 N -0.708478 8 B -0.243260 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.320630 8 B -0.320630 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 494.8362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8434 Y= 0.0000 Z= 0.0000 Tot= 5.8434 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5736 YY= -15.7395 ZZ= -15.7399 XY= -12.8229 XZ= -5.0999 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8892 YY= 1.9448 ZZ= 1.9444 XY= -12.8229 XZ= -5.0999 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -45.3083 YYY= -102.1020 ZZZ= -41.2039 XYY= -43.7069 XXY= -47.3423 XXZ= -18.8288 XZZ= -20.0196 YZZ= -36.0564 YYZ= -13.7450 XYZ= -11.1914 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.1175 YYYY= -475.8657 ZZZZ= -106.3177 XXXY= -99.4256 XXXZ= -39.5437 YYYX= -164.4970 YYYZ= -89.1640 ZZZX= -44.6492 ZZZY= -94.3892 XXYY= -138.5347 XXZZ= -51.0770 YYZZ= -105.9234 XXYZ= -41.3189 YYXZ= -38.1447 ZZXY= -43.6721 N-N= 4.014234254323D+01 E-N=-2.712192417260D+02 KE= 8.184128336824D+01 1|1|UNPC-CHWS-136|FOpt|RB3LYP|3-21G|B1H6N1|YH1710|21-Feb-2013|0||# opt b3lyp/3-21g nosymm geom=connectivity||NH3BH3 321G OPT||0,1|H,-0.63871 65294,1.70880648,0.0349889964|H,-0.6387126095,1.7117328147,1.712240300 1|H,-0.638515706,3.1628288389,0.8710794632|H,1.7042258506,1.0234781034 ,0.8748382737|H,1.7040856775,2.7781813589,-0.1423193434|H,1.7040856707 ,2.7817584651,1.8857929496|N,-0.2945720929,2.194422737,0.8727694078|B, 1.3901390489,2.194402382,0.8727686126||Version=EM64W-G09RevC.01|HF=-82 .7666185|RMSD=4.938e-009|RMSF=9.954e-005|Dipole=-2.2989687,0.0000087,- 0.0000001|Quadrupole=-2.8915582,1.4459092,1.445649,-9.5334906,-3.79167 64,0.0000089|PG=C01 [X(B1H6N1)]||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 15:35:58 2013.