Entering Link 1 = C:\G09W\l1.exe PID= 3344. 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_631G_OPT.chk ----------------------------------------------- # opt b3lyp/6-31g(d,p) 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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=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 631G OPT --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -0.63872 1.70881 0.03499 H -0.63871 1.71173 1.71224 H -0.63852 3.16283 0.87108 H 1.70423 1.02348 0.87484 H 1.70409 2.77818 -0.14232 H 1.70409 2.78176 1.88579 N -0.29457 2.19442 0.87277 B 1.39014 2.1944 0.87277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0277 estimate D2E/DX2 ! ! R2 R(2,7) 1.0277 estimate D2E/DX2 ! ! R3 R(3,7) 1.0277 estimate D2E/DX2 ! ! R4 R(4,8) 1.2123 estimate D2E/DX2 ! ! R5 R(5,8) 1.2123 estimate D2E/DX2 ! ! R6 R(6,8) 1.2123 estimate D2E/DX2 ! ! R7 R(7,8) 1.6847 estimate D2E/DX2 ! ! A1 A(1,7,2) 109.3798 estimate D2E/DX2 ! ! A2 A(1,7,3) 109.3821 estimate D2E/DX2 ! ! A3 A(1,7,8) 109.5645 estimate D2E/DX2 ! ! A4 A(2,7,3) 109.3822 estimate D2E/DX2 ! ! A5 A(2,7,8) 109.5643 estimate D2E/DX2 ! ! A6 A(3,7,8) 109.5539 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.5424 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.542 estimate D2E/DX2 ! ! A9 A(4,8,7) 105.0162 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.5337 estimate D2E/DX2 ! ! A11 A(5,8,7) 105.008 estimate D2E/DX2 ! ! A12 A(6,8,7) 105.008 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -60.0024 estimate D2E/DX2 ! ! D2 D(1,7,8,5) 60.0023 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 179.9933 estimate D2E/DX2 ! ! D4 D(2,7,8,4) 59.9999 estimate D2E/DX2 ! ! D5 D(2,7,8,5) -179.9954 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -60.0043 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 179.9987 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -59.9966 estimate D2E/DX2 ! ! D9 D(3,7,8,6) 59.9945 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 -0.638717 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 2.581531 3.172582 0.000000 5 H 2.581420 3.172603 2.581223 2.028199 0.000000 6 H 3.172606 2.581430 2.581210 2.028196 2.028115 7 N 1.027684 1.027684 1.027672 2.316530 2.316422 8 B 2.248096 2.248093 2.247953 1.212319 1.212338 6 7 8 6 H 0.000000 7 N 2.316423 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): 72.3946529 17.2383668 17.2382148 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 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 40.1423413584 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2241449219 A.U. after 11 cycles Convg = 0.6878D-08 -V/T = 2.0112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41462 -6.67631 -0.94088 -0.54625 -0.54624 Alpha occ. eigenvalues -- -0.49799 -0.34588 -0.26669 -0.26667 Alpha virt. eigenvalues -- 0.02592 0.10391 0.10392 0.18175 0.22009 Alpha virt. eigenvalues -- 0.22011 0.24726 0.45538 0.45538 0.47663 Alpha virt. eigenvalues -- 0.65630 0.65631 0.66504 0.77391 0.79726 Alpha virt. eigenvalues -- 0.79727 0.88840 0.95500 0.95502 0.99799 Alpha virt. eigenvalues -- 1.18443 1.18445 1.43363 1.54833 1.54833 Alpha virt. eigenvalues -- 1.65053 1.76113 1.76117 1.99087 2.08696 Alpha virt. eigenvalues -- 2.15440 2.15442 2.27431 2.27434 2.29078 Alpha virt. eigenvalues -- 2.44022 2.44026 2.45337 2.67253 2.68950 Alpha virt. eigenvalues -- 2.68954 2.89209 2.89211 3.02971 3.15401 Alpha virt. eigenvalues -- 3.21152 3.21155 3.37926 3.37929 3.64077 Alpha virt. eigenvalues -- 4.10519 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.415061 -0.020324 -0.020319 -0.001280 -0.001281 0.003151 2 H -0.020324 0.415061 -0.020319 -0.001280 0.003151 -0.001281 3 H -0.020319 -0.020319 0.415039 0.003149 -0.001280 -0.001280 4 H -0.001280 -0.001280 0.003149 0.764901 -0.020276 -0.020276 5 H -0.001281 0.003151 -0.001280 -0.020276 0.764944 -0.020288 6 H 0.003151 -0.001281 -0.001280 -0.020276 -0.020288 0.764944 7 N 0.337024 0.337024 0.337035 -0.026744 -0.026753 -0.026752 8 B -0.017513 -0.017514 -0.017516 0.417122 0.417117 0.417116 7 8 1 H 0.337024 -0.017513 2 H 0.337024 -0.017514 3 H 0.337035 -0.017516 4 H -0.026744 0.417122 5 H -0.026753 0.417117 6 H -0.026752 0.417116 7 N 6.489687 0.180583 8 B 0.180583 3.589974 Mulliken atomic charges: 1 1 H 0.305481 2 H 0.305481 3 H 0.305493 4 H -0.115316 5 H -0.115333 6 H -0.115334 7 N -0.601104 8 B 0.030632 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315352 8 B -0.315352 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 494.2848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5129 Y= 0.0000 Z= 0.0000 Tot= 5.5129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2830 YY= -15.5141 ZZ= -15.5143 XY= -12.0975 XZ= -4.8115 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8459 YY= 1.9231 ZZ= 1.9228 XY= -12.0975 XZ= -4.8115 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.4539 YYY= -100.4610 ZZZ= -40.6125 XYY= -41.7141 XXY= -46.7046 XXZ= -18.5752 XZZ= -19.3668 YZZ= -35.7175 YYZ= -13.5490 XYZ= -10.5584 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.1930 YYYY= -467.9333 ZZZZ= -105.2396 XXXY= -95.3561 XXXZ= -37.9253 YYYX= -158.2221 YYYZ= -87.7372 ZZZX= -43.3788 ZZZY= -93.5002 XXYY= -136.7644 XXZZ= -50.4850 YYZZ= -105.3373 XXYZ= -40.7624 YYXZ= -36.4062 ZZXY= -42.3812 N-N= 4.014234135838D+01 E-N=-2.723402373203D+02 KE= 8.229853799540D+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 0.000254793 0.004620478 0.007966388 2 1 0.000254793 0.004592462 -0.007982390 3 1 0.000254662 -0.009204436 0.000016095 4 1 -0.001421512 0.000838106 -0.000001559 5 1 -0.001417805 -0.000421229 0.000726846 6 1 -0.001417846 -0.000423862 -0.000725542 7 7 0.003050185 -0.000004491 0.000000087 8 5 0.000442731 0.000002972 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.009204436 RMS 0.003367696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008762406 RMS 0.003311853 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 0.05698 0.05699 0.06529 0.06530 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18760 0.23786 0.23786 0.23787 Eigenvalues --- 0.43134 0.43134 0.43136 RFO step: Lambda=-9.88188261D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01237583 RMS(Int)= 0.00019581 Iteration 2 RMS(Cart)= 0.00021658 RMS(Int)= 0.00007599 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94204 -0.00876 0.00000 -0.02027 -0.02027 1.92177 R2 1.94204 -0.00876 0.00000 -0.02027 -0.02027 1.92177 R3 1.94202 -0.00876 0.00000 -0.02026 -0.02026 1.92176 R4 2.29095 -0.00118 0.00000 -0.00494 -0.00494 2.28602 R5 2.29099 -0.00118 0.00000 -0.00493 -0.00493 2.28606 R6 2.29099 -0.00118 0.00000 -0.00493 -0.00493 2.28606 R7 3.18364 -0.00381 0.00000 -0.02023 -0.02023 3.16342 A1 1.90904 -0.00276 0.00000 -0.01714 -0.01729 1.89175 A2 1.90908 -0.00276 0.00000 -0.01715 -0.01730 1.89178 A3 1.91226 0.00275 0.00000 0.01709 0.01694 1.92920 A4 1.90908 -0.00276 0.00000 -0.01715 -0.01730 1.89178 A5 1.91226 0.00275 0.00000 0.01709 0.01694 1.92920 A6 1.91208 0.00275 0.00000 0.01708 0.01693 1.92901 A7 1.98169 0.00129 0.00000 0.00804 0.00796 1.98965 A8 1.98168 0.00129 0.00000 0.00804 0.00796 1.98964 A9 1.83288 -0.00158 0.00000 -0.00984 -0.00990 1.82298 A10 1.98154 0.00130 0.00000 0.00806 0.00798 1.98952 A11 1.83274 -0.00158 0.00000 -0.00982 -0.00988 1.82286 A12 1.83273 -0.00158 0.00000 -0.00982 -0.00988 1.82286 D1 -1.04724 0.00000 0.00000 -0.00001 -0.00001 -1.04725 D2 1.04724 0.00000 0.00000 -0.00003 -0.00003 1.04721 D3 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D6 -1.04727 0.00000 0.00000 0.00002 0.00002 -1.04726 D7 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D8 -1.04714 0.00000 0.00000 -0.00002 -0.00002 -1.04715 D9 1.04710 0.00000 0.00000 0.00001 0.00001 1.04711 Item Value Threshold Converged? Maximum Force 0.008762 0.000450 NO RMS Force 0.003312 0.000300 NO Maximum Displacement 0.030257 0.001800 NO RMS Displacement 0.012469 0.001200 NO Predicted change in Energy=-4.960355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.636642 1.716837 0.048837 2 1 0 -0.636638 1.719711 1.698362 3 1 0 -0.636445 3.146818 0.871109 4 1 0 1.695936 1.022965 0.874841 5 1 0 1.695809 2.778435 -0.142775 6 1 0 1.695808 2.782017 1.886246 7 7 0 -0.279908 2.194417 0.872769 8 5 0 1.394100 2.194410 0.872769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.649527 0.000000 3 H 1.649538 1.649539 0.000000 4 H 2.569953 2.569931 3.154483 0.000000 5 H 2.569831 3.154519 2.569644 2.029092 0.000000 6 H 3.154521 2.569844 2.569627 2.029089 2.029024 7 N 1.016959 1.016959 1.016951 2.297011 2.296924 8 B 2.242956 2.242954 2.242810 1.209708 1.209728 6 7 8 6 H 0.000000 7 N 2.296924 0.000000 8 B 1.209729 1.674008 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): 73.3326878 17.4463298 17.4462047 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 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 40.4136025840 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= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246604930 A.U. after 9 cycles Convg = 0.3868D-08 -V/T = 2.0104 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 -0.001079989 -0.000257693 -0.000444919 2 1 -0.001079926 -0.000256199 0.000445822 3 1 -0.001077246 0.000516246 -0.000000840 4 1 0.000128969 0.000067581 -0.000000188 5 1 0.000131131 -0.000037083 0.000059580 6 1 0.000131268 -0.000037356 -0.000059498 7 7 0.004000229 0.000004565 0.000000063 8 5 -0.001154436 -0.000000061 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.004000229 RMS 0.000950623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000860929 RMS 0.000488384 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= -5.16D-04 DEPred=-4.96D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 6.29D-02 DXNew= 5.0454D-01 1.8868D-01 Trust test= 1.04D+00 RLast= 6.29D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05518 0.05519 0.06629 0.06629 Eigenvalues --- 0.13491 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16362 0.18506 0.23786 0.23787 0.23790 Eigenvalues --- 0.43134 0.43136 0.49146 RFO step: Lambda=-3.33386625D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.03481. Iteration 1 RMS(Cart)= 0.00226514 RMS(Int)= 0.00001277 Iteration 2 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000932 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92177 0.00086 -0.00071 0.00210 0.00140 1.92317 R2 1.92177 0.00086 -0.00071 0.00210 0.00140 1.92317 R3 1.92176 0.00086 -0.00071 0.00210 0.00140 1.92315 R4 2.28602 -0.00003 -0.00017 -0.00014 -0.00031 2.28571 R5 2.28606 -0.00003 -0.00017 -0.00014 -0.00031 2.28574 R6 2.28606 -0.00003 -0.00017 -0.00014 -0.00031 2.28575 R7 3.16342 -0.00076 -0.00070 -0.00415 -0.00486 3.15856 A1 1.89175 -0.00080 -0.00060 -0.00511 -0.00574 1.88602 A2 1.89178 -0.00080 -0.00060 -0.00509 -0.00572 1.88607 A3 1.92920 0.00077 0.00059 0.00491 0.00548 1.93468 A4 1.89178 -0.00080 -0.00060 -0.00509 -0.00572 1.88607 A5 1.92920 0.00077 0.00059 0.00491 0.00548 1.93468 A6 1.92901 0.00077 0.00059 0.00492 0.00549 1.93449 A7 1.98965 -0.00016 0.00028 -0.00106 -0.00079 1.98886 A8 1.98964 -0.00016 0.00028 -0.00106 -0.00079 1.98885 A9 1.82298 0.00020 -0.00034 0.00133 0.00099 1.82396 A10 1.98952 -0.00016 0.00028 -0.00105 -0.00077 1.98875 A11 1.82286 0.00020 -0.00034 0.00133 0.00099 1.82384 A12 1.82286 0.00020 -0.00034 0.00133 0.00099 1.82384 D1 -1.04725 0.00000 0.00000 0.00001 0.00001 -1.04724 D2 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D3 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D4 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04719 D5 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D6 -1.04726 0.00000 0.00000 -0.00001 0.00000 -1.04726 D7 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D8 -1.04715 0.00000 0.00000 -0.00001 -0.00001 -1.04716 D9 1.04711 0.00000 0.00000 0.00000 0.00001 1.04711 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.005522 0.001800 NO RMS Displacement 0.002265 0.001200 NO Predicted change in Energy=-1.737949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.639197 1.717475 0.049947 2 1 0 -0.639193 1.720345 1.697249 3 1 0 -0.639005 3.145543 0.871112 4 1 0 1.697399 1.023425 0.874840 5 1 0 1.697274 2.778203 -0.142383 6 1 0 1.697274 2.781785 1.885854 7 7 0 -0.276986 2.194422 0.872769 8 5 0 1.394452 2.194413 0.872769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.647305 0.000000 3 H 1.647327 1.647329 0.000000 4 H 2.573293 2.573270 3.156293 0.000000 5 H 2.573175 3.156325 2.572996 2.028297 0.000000 6 H 3.156328 2.573190 2.572979 2.028294 2.028240 7 N 1.017699 1.017699 1.017689 2.295525 2.295438 8 B 2.245046 2.245043 2.244904 1.209544 1.209564 6 7 8 6 H 0.000000 7 N 2.295439 0.000000 8 B 1.209565 1.671437 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): 73.4455888 17.4653444 17.4652211 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 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 40.4231071787 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=2651068. SCF Done: E(RB3LYP) = -83.2246847079 A.U. after 7 cycles Convg = 0.1990D-08 -V/T = 2.0104 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 -0.000432700 -0.000177870 -0.000308809 2 1 -0.000432679 -0.000176849 0.000309471 3 1 -0.000430515 0.000358137 -0.000000557 4 1 0.000092546 -0.000032449 -0.000000013 5 1 0.000095102 0.000013276 -0.000026635 6 1 0.000095171 0.000013302 0.000026532 7 7 0.001812862 0.000003681 0.000000052 8 5 -0.000799787 -0.000001227 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812862 RMS 0.000451743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000516968 RMS 0.000228308 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.42D-05 DEPred=-1.74D-05 R= 1.39D+00 SS= 1.41D+00 RLast= 1.49D-02 DXNew= 5.0454D-01 4.4787D-02 Trust test= 1.39D+00 RLast= 1.49D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05460 0.05461 0.06619 0.06620 Eigenvalues --- 0.08919 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16252 0.18694 0.23786 0.23787 0.23935 Eigenvalues --- 0.43134 0.43136 0.45947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.71825781D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66245 -0.66245 Iteration 1 RMS(Cart)= 0.00120603 RMS(Int)= 0.00000758 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000693 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92317 0.00049 0.00093 0.00053 0.00146 1.92463 R2 1.92317 0.00049 0.00093 0.00053 0.00146 1.92463 R3 1.92315 0.00049 0.00092 0.00053 0.00145 1.92461 R4 2.28571 0.00005 -0.00021 0.00044 0.00024 2.28594 R5 2.28574 0.00005 -0.00021 0.00044 0.00024 2.28598 R6 2.28575 0.00005 -0.00021 0.00044 0.00024 2.28598 R7 3.15856 -0.00052 -0.00322 -0.00203 -0.00525 3.15331 A1 1.88602 -0.00027 -0.00380 0.00037 -0.00345 1.88257 A2 1.88607 -0.00027 -0.00379 0.00037 -0.00343 1.88263 A3 1.93468 0.00025 0.00363 -0.00036 0.00326 1.93794 A4 1.88607 -0.00027 -0.00379 0.00037 -0.00343 1.88264 A5 1.93468 0.00025 0.00363 -0.00036 0.00326 1.93794 A6 1.93449 0.00025 0.00363 -0.00034 0.00327 1.93777 A7 1.98886 -0.00009 -0.00052 -0.00030 -0.00082 1.98804 A8 1.98885 -0.00009 -0.00052 -0.00030 -0.00082 1.98803 A9 1.82396 0.00012 0.00065 0.00037 0.00103 1.82499 A10 1.98875 -0.00009 -0.00051 -0.00030 -0.00081 1.98793 A11 1.82384 0.00012 0.00065 0.00038 0.00103 1.82487 A12 1.82384 0.00012 0.00065 0.00037 0.00103 1.82487 D1 -1.04724 0.00000 0.00001 0.00000 0.00001 -1.04724 D2 1.04721 0.00000 0.00000 0.00000 0.00001 1.04722 D3 3.14149 0.00000 0.00001 0.00000 0.00001 3.14150 D4 1.04719 0.00000 -0.00001 0.00000 -0.00001 1.04718 D5 -3.14154 0.00000 -0.00001 0.00000 -0.00001 -3.14155 D6 -1.04726 0.00000 0.00000 0.00000 -0.00001 -1.04727 D7 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D8 -1.04716 0.00000 0.00000 0.00000 0.00000 -1.04716 D9 1.04711 0.00000 0.00000 0.00000 0.00000 1.04712 Item Value Threshold Converged? Maximum Force 0.000517 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.004144 0.001800 NO RMS Displacement 0.001206 0.001200 NO Predicted change in Energy=-5.343421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.640379 1.717708 0.050354 2 1 0 -0.640376 1.720575 1.696841 3 1 0 -0.640199 3.145076 0.871113 4 1 0 1.698045 1.023615 0.874841 5 1 0 1.697926 2.778106 -0.142220 6 1 0 1.697926 2.781687 1.885691 7 7 0 -0.274793 2.194427 0.872769 8 5 0 1.393868 2.194415 0.872769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646490 0.000000 3 H 1.646519 1.646521 0.000000 4 H 2.574834 2.574811 3.157213 0.000000 5 H 2.574723 3.157241 2.574556 2.027967 0.000000 6 H 3.157243 2.574739 2.574538 2.027964 2.027913 7 N 1.018470 1.018470 1.018459 2.294100 2.294015 8 B 2.245390 2.245388 2.245259 1.209669 1.209689 6 7 8 6 H 0.000000 7 N 2.294015 0.000000 8 B 1.209690 1.668661 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): 73.4886988 17.4937880 17.4936621 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 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 40.4347743581 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=2651068. SCF Done: E(RB3LYP) = -83.2246902725 A.U. after 7 cycles Convg = 0.2777D-08 -V/T = 2.0104 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 0.000029434 -0.000002737 -0.000007903 2 1 0.000029474 -0.000002751 0.000007954 3 1 0.000031159 0.000010830 0.000000049 4 1 0.000040626 -0.000016371 -0.000000044 5 1 0.000043466 0.000005598 -0.000012557 6 1 0.000043537 0.000005586 0.000012498 7 7 0.000052987 0.000001563 0.000000033 8 5 -0.000270683 -0.000001718 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270683 RMS 0.000059556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000143054 RMS 0.000038240 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.56D-06 DEPred=-5.34D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 1.03D-02 DXNew= 5.0454D-01 3.0976D-02 Trust test= 1.04D+00 RLast= 1.03D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05426 0.05427 0.06608 0.06609 Eigenvalues --- 0.08534 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16237 0.18781 0.23786 0.23787 0.23831 Eigenvalues --- 0.43134 0.43136 0.44740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.90039484D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31619 -0.51979 0.20359 Iteration 1 RMS(Cart)= 0.00022156 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92463 0.00000 0.00018 -0.00016 0.00002 1.92465 R2 1.92463 0.00000 0.00018 -0.00016 0.00002 1.92464 R3 1.92461 0.00000 0.00018 -0.00016 0.00002 1.92462 R4 2.28594 0.00002 0.00014 -0.00001 0.00013 2.28607 R5 2.28598 0.00002 0.00014 -0.00001 0.00013 2.28611 R6 2.28598 0.00002 0.00014 -0.00001 0.00013 2.28611 R7 3.15331 -0.00014 -0.00067 -0.00046 -0.00113 3.15218 A1 1.88257 0.00003 0.00008 0.00002 0.00011 1.88268 A2 1.88263 0.00003 0.00008 0.00002 0.00011 1.88274 A3 1.93794 -0.00003 -0.00009 -0.00002 -0.00010 1.93784 A4 1.88264 0.00003 0.00008 0.00002 0.00011 1.88274 A5 1.93794 -0.00003 -0.00008 -0.00002 -0.00010 1.93784 A6 1.93777 -0.00003 -0.00008 -0.00002 -0.00010 1.93767 A7 1.98804 -0.00004 -0.00010 -0.00026 -0.00036 1.98768 A8 1.98803 -0.00004 -0.00010 -0.00026 -0.00036 1.98768 A9 1.82499 0.00005 0.00012 0.00032 0.00045 1.82543 A10 1.98793 -0.00004 -0.00010 -0.00026 -0.00036 1.98757 A11 1.82487 0.00005 0.00012 0.00033 0.00045 1.82532 A12 1.82487 0.00005 0.00012 0.00033 0.00045 1.82532 D1 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04723 D2 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 D3 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D4 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D5 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 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 -1.04716 0.00000 0.00000 0.00000 0.00000 -1.04716 D9 1.04712 0.00000 0.00000 0.00000 0.00000 1.04712 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001016 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-1.148584D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2097 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2097 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2097 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6687 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 107.8633 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.867 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0359 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8672 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0357 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0259 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.9063 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.9059 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.564 -DE/DX = 0.0001 ! ! A10 A(5,8,6) 113.9001 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5573 -DE/DX = 0.0001 ! ! A12 A(6,8,7) 104.5573 -DE/DX = 0.0001 ! ! D1 D(1,7,8,4) -60.0022 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) 60.0012 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 179.9947 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) 59.999 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) -179.9975 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -60.004 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 179.9985 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -59.9981 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) 59.9954 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.640379 1.717708 0.050354 2 1 0 -0.640376 1.720575 1.696841 3 1 0 -0.640199 3.145076 0.871113 4 1 0 1.698045 1.023615 0.874841 5 1 0 1.697926 2.778106 -0.142220 6 1 0 1.697926 2.781687 1.885691 7 7 0 -0.274793 2.194427 0.872769 8 5 0 1.393868 2.194415 0.872769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646490 0.000000 3 H 1.646519 1.646521 0.000000 4 H 2.574834 2.574811 3.157213 0.000000 5 H 2.574723 3.157241 2.574556 2.027967 0.000000 6 H 3.157243 2.574739 2.574538 2.027964 2.027913 7 N 1.018470 1.018470 1.018459 2.294100 2.294015 8 B 2.245390 2.245388 2.245259 1.209669 1.209689 6 7 8 6 H 0.000000 7 N 2.294015 0.000000 8 B 1.209690 1.668661 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): 73.4886988 17.4937880 17.4936621 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41331 -6.67460 -0.94734 -0.54780 -0.54779 Alpha occ. eigenvalues -- -0.50372 -0.34676 -0.26710 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10591 0.18550 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24960 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65287 0.66872 0.78880 0.80147 Alpha virt. eigenvalues -- 0.80147 0.88743 0.95673 0.95675 0.99951 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44149 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66067 1.76078 1.76081 2.00532 2.08650 Alpha virt. eigenvalues -- 2.18124 2.18127 2.27052 2.27054 2.29431 Alpha virt. eigenvalues -- 2.44338 2.44341 2.44758 2.69184 2.69187 Alpha virt. eigenvalues -- 2.72483 2.90676 2.90679 3.04093 3.16383 Alpha virt. eigenvalues -- 3.21926 3.21929 3.40206 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418991 -0.021365 -0.021360 -0.001435 -0.001436 0.003399 2 H -0.021365 0.418991 -0.021360 -0.001436 0.003399 -0.001436 3 H -0.021360 -0.021360 0.418968 0.003398 -0.001436 -0.001436 4 H -0.001435 -0.001436 0.003398 0.766662 -0.020043 -0.020043 5 H -0.001436 0.003399 -0.001436 -0.020043 0.766696 -0.020052 6 H 0.003399 -0.001436 -0.001436 -0.020043 -0.020052 0.766696 7 N 0.338501 0.338501 0.338512 -0.027554 -0.027561 -0.027561 8 B -0.017506 -0.017506 -0.017509 0.417389 0.417385 0.417385 7 8 1 H 0.338501 -0.017506 2 H 0.338501 -0.017506 3 H 0.338512 -0.017509 4 H -0.027554 0.417389 5 H -0.027561 0.417385 6 H -0.027561 0.417385 7 N 6.476280 0.182654 8 B 0.182654 3.581744 Mulliken atomic charges: 1 1 H 0.302212 2 H 0.302212 3 H 0.302223 4 H -0.116938 5 H -0.116952 6 H -0.116952 7 N -0.591771 8 B 0.035965 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314877 8 B -0.314877 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 493.6343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5621 Y= 0.0000 Z= 0.0000 Tot= 5.5621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1838 YY= -15.5735 ZZ= -15.5738 XY= -12.2055 XZ= -4.8544 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7401 YY= 1.8702 ZZ= 1.8699 XY= -12.2055 XZ= -4.8544 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.9241 YYY= -100.9344 ZZZ= -40.7686 XYY= -42.0003 XXY= -46.4869 XXZ= -18.4886 XZZ= -19.4533 YZZ= -35.7662 YYZ= -13.6005 XYZ= -10.6526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -162.5632 YYYY= -470.2909 ZZZZ= -105.4328 XXXY= -96.3884 XXXZ= -38.3357 YYYX= -159.0063 YYYZ= -88.1475 ZZZX= -43.5395 ZZZY= -93.6285 XXYY= -136.1848 XXZZ= -50.3073 YYZZ= -105.2823 XXYZ= -40.5724 YYXZ= -36.6563 ZZXY= -42.6316 N-N= 4.043477435809D+01 E-N=-2.729577445357D+02 KE= 8.236778755157D+01 1|1|UNPC-CHWS-136|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|YH1710|21-Feb-2013|0|| # opt b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3BH3 631G OPT||0,1| H,-0.6403786826,1.7177082335,0.0503537557|H,-0.6403757334,1.7205751456 ,1.6968410678|H,-0.6401986008,3.1450763028,0.8711131236|H,1.6980450418 ,1.0236151272,0.8748405069|H,1.6979259324,2.7781059345,-0.1422195683|H ,1.6979261958,2.7816873699,1.8856907002|N,-0.2747929983,2.1944271106,0 .8727693469|B,1.3938678451,2.1944147758,0.8727690671||Version=EM64W-G0 9RevC.01|HF=-83.2246903|RMSD=2.777e-009|RMSF=5.956e-005|Dipole=-2.1882 842,-0.0000067,-0.0000005|Quadrupole=-2.7806716,1.3904332,1.3902384,-9 .074503,-3.609125,-0.0000182|PG=C01 [X(B1H6N1)]||@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 15:43:18 2013.