Entering Link 1 = C:\G09W\l1.exe PID= 3212. 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 17-Oct-2012 ****************************************** %chk=H:\3rdyearlab\LS_nh3bh3_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 Optimisation ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -0.63823 0.98344 -0.00003 H -0.63834 -0.46889 -0.8385 H -0.63835 -0.46887 0.83848 H 1.70529 -1.15547 0.00003 H 1.70507 0.60076 -1.01393 H 1.70506 0.60081 1.01391 N -0.29367 0.01521 -0.00001 B 1.39176 0.01528 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0277 estimate D2E/DX2 ! ! R2 R(2,7) 1.0277 estimate D2E/DX2 ! ! R3 R(3,7) 1.0277 estimate D2E/DX2 ! ! R4 R(4,8) 1.212 estimate D2E/DX2 ! ! R5 R(5,8) 1.212 estimate D2E/DX2 ! ! R6 R(6,8) 1.212 estimate D2E/DX2 ! ! R7 R(7,8) 1.6854 estimate D2E/DX2 ! ! A1 A(1,7,2) 109.3495 estimate D2E/DX2 ! ! A2 A(1,7,3) 109.3494 estimate D2E/DX2 ! ! A3 A(1,7,8) 109.5868 estimate D2E/DX2 ! ! A4 A(2,7,3) 109.347 estimate D2E/DX2 ! ! A5 A(2,7,8) 109.597 estimate D2E/DX2 ! ! A6 A(3,7,8) 109.5969 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.5634 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.5634 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.99 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.555 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.982 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.982 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9995 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9961 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9951 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0015 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0029 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9941 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0006 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9949 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0038 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 -0.638228 0.983440 -0.000032 2 1 0 -0.638339 -0.468893 -0.838495 3 1 0 -0.638352 -0.468865 0.838478 4 1 0 1.705291 -1.155473 0.000031 5 1 0 1.705072 0.600759 -1.013932 6 1 0 1.705055 0.600808 1.013908 7 7 0 -0.293666 0.015214 -0.000014 8 5 0 1.391758 0.015280 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.676989 0.000000 3 H 1.676988 1.676973 0.000000 4 H 3.172858 2.582077 2.582070 0.000000 5 H 2.581762 2.581958 3.172878 2.027923 0.000000 6 H 2.581755 3.172878 2.581963 2.027922 2.027840 7 N 1.027708 1.027721 1.027721 2.316536 2.316430 8 B 2.249039 2.249176 2.249175 1.212009 1.212027 6 7 8 6 H 0.000000 7 N 2.316429 0.000000 8 B 1.212026 1.685424 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): 72.4161403 17.2277740 17.2276212 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 40.1372443794 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) = -83.2241527609 A.U. after 11 cycles Convg = 0.6885D-08 -V/T = 2.0112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41457 -6.67628 -0.94079 -0.54610 -0.54610 Alpha occ. eigenvalues -- -0.49796 -0.34586 -0.26676 -0.26675 Alpha virt. eigenvalues -- 0.02593 0.10394 0.10394 0.18157 0.22016 Alpha virt. eigenvalues -- 0.22017 0.24729 0.45527 0.45527 0.47668 Alpha virt. eigenvalues -- 0.65629 0.65630 0.66522 0.77393 0.79729 Alpha virt. eigenvalues -- 0.79729 0.88831 0.95517 0.95519 0.99807 Alpha virt. eigenvalues -- 1.18455 1.18457 1.43348 1.54805 1.54806 Alpha virt. eigenvalues -- 1.65032 1.76127 1.76131 1.99109 2.08691 Alpha virt. eigenvalues -- 2.15471 2.15473 2.27414 2.27417 2.29052 Alpha virt. eigenvalues -- 2.44024 2.44029 2.45315 2.67336 2.68971 Alpha virt. eigenvalues -- 2.68976 2.89200 2.89202 3.03027 3.15385 Alpha virt. eigenvalues -- 3.21201 3.21204 3.37948 3.37951 3.64044 Alpha virt. eigenvalues -- 4.10501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.415173 -0.020339 -0.020339 0.003145 -0.001276 -0.001277 2 H -0.020339 0.415195 -0.020343 -0.001276 -0.001277 0.003146 3 H -0.020339 -0.020343 0.415196 -0.001276 0.003146 -0.001277 4 H 0.003145 -0.001276 -0.001276 0.764827 -0.020289 -0.020289 5 H -0.001276 -0.001277 0.003146 -0.020289 0.764868 -0.020301 6 H -0.001277 0.003146 -0.001277 -0.020289 -0.020301 0.764868 7 N 0.336991 0.336980 0.336980 -0.026725 -0.026733 -0.026733 8 B -0.017476 -0.017474 -0.017474 0.417158 0.417153 0.417153 7 8 1 H 0.336991 -0.017476 2 H 0.336980 -0.017474 3 H 0.336980 -0.017474 4 H -0.026725 0.417158 5 H -0.026733 0.417153 6 H -0.026733 0.417153 7 N 6.490243 0.180331 8 B 0.180331 3.589612 Mulliken atomic charges: 1 1 H 0.305398 2 H 0.305386 3 H 0.305386 4 H -0.115274 5 H -0.115290 6 H -0.115290 7 N -0.601334 8 B 0.031018 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314836 8 B -0.314836 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 135.8920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5118 Y= -0.0003 Z= 0.0000 Tot= 5.5118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2855 YY= -15.5139 ZZ= -15.5142 XY= -0.0842 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8476 YY= 1.9240 ZZ= 1.9237 XY= -0.0842 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.5120 YYY= 0.9592 ZZZ= 0.0003 XYY= -15.1820 XXY= -0.3255 XXZ= 0.0001 XZZ= -15.1810 YZZ= -1.9077 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.3946 YYYY= -34.2754 ZZZZ= -34.3552 XXXY= -0.6656 XXXZ= 0.0000 YYYX= -0.8146 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -34.3108 XXZZ= -34.3058 YYZZ= -11.5064 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1155 N-N= 4.013724437937D+01 E-N=-2.723310713469D+02 KE= 8.229888496653D+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 0.000323586 -0.009194319 0.000000035 2 1 0.000322713 0.004601778 0.007965835 3 1 0.000322880 0.004601503 -0.007966080 4 1 -0.001366098 0.000726978 -0.000000044 5 1 -0.001362231 -0.000366745 0.000629515 6 1 -0.001362142 -0.000366647 -0.000629224 7 7 0.002960984 -0.000004842 0.000000272 8 5 0.000160309 0.000002295 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.009194319 RMS 0.003354548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008774500 RMS 0.003301882 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05692 0.05693 0.06534 0.06535 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18724 0.23808 0.23808 0.23809 Eigenvalues --- 0.43129 0.43129 0.43131 RFO step: Lambda=-9.75371844D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01234718 RMS(Int)= 0.00018867 Iteration 2 RMS(Cart)= 0.00020987 RMS(Int)= 0.00007254 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94209 -0.00877 0.00000 -0.02029 -0.02029 1.92180 R2 1.94211 -0.00877 0.00000 -0.02030 -0.02030 1.92181 R3 1.94211 -0.00877 0.00000 -0.02030 -0.02030 1.92181 R4 2.29036 -0.00106 0.00000 -0.00442 -0.00442 2.28594 R5 2.29040 -0.00106 0.00000 -0.00441 -0.00441 2.28598 R6 2.29040 -0.00106 0.00000 -0.00441 -0.00441 2.28598 R7 3.18499 -0.00393 0.00000 -0.02088 -0.02088 3.16411 A1 1.90851 -0.00270 0.00000 -0.01677 -0.01691 1.89159 A2 1.90851 -0.00270 0.00000 -0.01677 -0.01691 1.89159 A3 1.91265 0.00269 0.00000 0.01668 0.01654 1.92919 A4 1.90846 -0.00270 0.00000 -0.01676 -0.01690 1.89156 A5 1.91283 0.00269 0.00000 0.01670 0.01656 1.92938 A6 1.91283 0.00269 0.00000 0.01670 0.01656 1.92938 A7 1.98206 0.00127 0.00000 0.00786 0.00779 1.98985 A8 1.98206 0.00127 0.00000 0.00786 0.00779 1.98985 A9 1.83242 -0.00155 0.00000 -0.00964 -0.00970 1.82272 A10 1.98191 0.00127 0.00000 0.00788 0.00781 1.98972 A11 1.83228 -0.00155 0.00000 -0.00962 -0.00968 1.82260 A12 1.83228 -0.00155 0.00000 -0.00962 -0.00968 1.82260 D1 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04713 0.00000 0.00000 -0.00001 -0.00001 -1.04714 D3 1.04711 0.00000 0.00000 0.00002 0.00002 1.04713 D4 -1.04722 0.00000 0.00000 -0.00001 -0.00001 -1.04723 D5 1.04725 0.00000 0.00000 -0.00002 -0.00002 1.04723 D6 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 D7 1.04721 0.00000 0.00000 0.00001 0.00001 1.04722 D8 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D9 -1.04726 0.00000 0.00000 0.00003 0.00003 -1.04724 Item Value Threshold Converged? Maximum Force 0.008775 0.000450 NO RMS Force 0.003302 0.000300 NO Maximum Displacement 0.030038 0.001800 NO RMS Displacement 0.012440 0.001200 NO Predicted change in Energy=-4.895632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.635855 0.967545 -0.000034 2 1 0 -0.635967 -0.460948 -0.824731 3 1 0 -0.635980 -0.460917 0.824716 4 1 0 1.696875 -1.156184 0.000029 5 1 0 1.696667 0.601116 -1.014558 6 1 0 1.696651 0.601162 1.014536 7 7 0 -0.279087 0.015208 -0.000014 8 5 0 1.395287 0.015288 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.649459 0.000000 3 H 1.649459 1.649446 0.000000 4 H 3.154656 2.570162 2.570159 0.000000 5 H 2.569862 2.570058 3.154692 2.029159 0.000000 6 H 2.569859 3.154693 2.570060 2.029159 2.029094 7 N 1.016971 1.016979 1.016979 2.297082 2.296996 8 B 2.243286 2.243429 2.243429 1.209670 1.209691 6 7 8 6 H 0.000000 7 N 2.296996 0.000000 8 B 1.209691 1.674374 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): 73.3325163 17.4408495 17.4407252 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 40.4101592917 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) = -83.2246606391 A.U. after 9 cycles Convg = 0.3850D-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 -0.001052190 0.000512596 -0.000000044 2 1 -0.001054927 -0.000255142 -0.000442244 3 1 -0.001054935 -0.000255109 0.000442218 4 1 0.000146971 0.000060821 -0.000000002 5 1 0.000149142 -0.000033755 0.000053642 6 1 0.000149152 -0.000033766 -0.000053600 7 7 0.003985890 0.000004612 0.000000093 8 5 -0.001269103 -0.000000258 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003985890 RMS 0.000950717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000848868 RMS 0.000484073 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= -5.08D-04 DEPred=-4.90D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 6.22D-02 DXNew= 5.0454D-01 1.8672D-01 Trust test= 1.04D+00 RLast= 6.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05516 0.05517 0.06631 0.06632 Eigenvalues --- 0.13543 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16381 0.18432 0.23808 0.23809 0.23814 Eigenvalues --- 0.43129 0.43130 0.49096 RFO step: Lambda=-3.27676121D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.03254. Iteration 1 RMS(Cart)= 0.00218621 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000868 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92180 0.00085 -0.00066 0.00202 0.00136 1.92316 R2 1.92181 0.00085 -0.00066 0.00203 0.00137 1.92318 R3 1.92181 0.00085 -0.00066 0.00203 0.00137 1.92318 R4 2.28594 -0.00002 -0.00014 -0.00010 -0.00024 2.28570 R5 2.28598 -0.00002 -0.00014 -0.00010 -0.00024 2.28574 R6 2.28598 -0.00002 -0.00014 -0.00010 -0.00024 2.28574 R7 3.16411 -0.00082 -0.00068 -0.00453 -0.00521 3.15890 A1 1.89159 -0.00078 -0.00055 -0.00498 -0.00555 1.88604 A2 1.89159 -0.00078 -0.00055 -0.00498 -0.00555 1.88604 A3 1.92919 0.00075 0.00054 0.00481 0.00533 1.93452 A4 1.89156 -0.00078 -0.00055 -0.00500 -0.00557 1.88599 A5 1.92938 0.00075 0.00054 0.00480 0.00532 1.93470 A6 1.92938 0.00075 0.00054 0.00480 0.00532 1.93470 A7 1.98985 -0.00018 0.00025 -0.00115 -0.00090 1.98894 A8 1.98985 -0.00018 0.00025 -0.00115 -0.00090 1.98894 A9 1.82272 0.00022 -0.00032 0.00145 0.00113 1.82385 A10 1.98972 -0.00018 0.00025 -0.00114 -0.00089 1.98883 A11 1.82260 0.00022 -0.00031 0.00145 0.00113 1.82374 A12 1.82260 0.00022 -0.00031 0.00145 0.00113 1.82374 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04714 0.00000 0.00000 0.00000 0.00000 -1.04714 D3 1.04713 0.00000 0.00000 0.00001 0.00001 1.04714 D4 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04722 D5 1.04723 0.00000 0.00000 0.00001 0.00001 1.04724 D6 3.14150 0.00000 0.00000 0.00002 0.00002 3.14151 D7 1.04722 0.00000 0.00000 -0.00001 -0.00001 1.04722 D8 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D9 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.005460 0.001800 NO RMS Displacement 0.002186 0.001200 NO Predicted change in Energy=-1.700375D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.638291 0.966310 -0.000036 2 1 0 -0.638399 -0.460333 -0.823654 3 1 0 -0.638412 -0.460300 0.823641 4 1 0 1.698300 -1.155714 0.000028 5 1 0 1.698094 0.600880 -1.014156 6 1 0 1.698077 0.600924 1.014135 7 7 0 -0.276198 0.015212 -0.000014 8 5 0 1.395419 0.015290 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.647318 0.000000 3 H 1.647318 1.647295 0.000000 4 H 3.156365 2.573357 2.573356 0.000000 5 H 2.573067 2.573259 3.156399 2.028346 0.000000 6 H 2.573066 3.156399 2.573259 2.028346 2.028291 7 N 1.017692 1.017702 1.017702 2.295585 2.295499 8 B 2.245087 2.245226 2.245225 1.209540 1.209561 6 7 8 6 H 0.000000 7 N 2.295499 0.000000 8 B 1.209561 1.671617 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): 73.4437392 17.4627615 17.4626392 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 40.4214287946 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) = -83.2246845077 A.U. after 6 cycles Convg = 0.9772D-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 -0.000425580 0.000356893 -0.000000013 2 1 -0.000427789 -0.000176754 -0.000308066 3 1 -0.000427800 -0.000176734 0.000308067 4 1 0.000098297 -0.000029942 0.000000001 5 1 0.000100864 0.000012081 -0.000024418 6 1 0.000100867 0.000012069 0.000024417 7 7 0.001827970 0.000003706 0.000000021 8 5 -0.000846829 -0.000001319 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001827970 RMS 0.000457247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000546801 RMS 0.000229961 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= -2.39D-05 DEPred=-1.70D-05 R= 1.40D+00 SS= 1.41D+00 RLast= 1.47D-02 DXNew= 5.0454D-01 4.4186D-02 Trust test= 1.40D+00 RLast= 1.47D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05460 0.05461 0.06620 0.06621 Eigenvalues --- 0.08823 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16257 0.18607 0.23808 0.23809 0.23936 Eigenvalues --- 0.43129 0.43130 0.45871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.82217022D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69063 -0.69063 Iteration 1 RMS(Cart)= 0.00121015 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92316 0.00048 0.00094 0.00052 0.00146 1.92462 R2 1.92318 0.00048 0.00094 0.00052 0.00146 1.92464 R3 1.92318 0.00048 0.00094 0.00052 0.00146 1.92464 R4 2.28570 0.00005 -0.00017 0.00042 0.00025 2.28595 R5 2.28574 0.00005 -0.00017 0.00042 0.00025 2.28599 R6 2.28574 0.00005 -0.00017 0.00042 0.00025 2.28599 R7 3.15890 -0.00055 -0.00360 -0.00206 -0.00566 3.15324 A1 1.88604 -0.00026 -0.00383 0.00041 -0.00344 1.88260 A2 1.88604 -0.00026 -0.00383 0.00041 -0.00344 1.88260 A3 1.93452 0.00025 0.00368 -0.00038 0.00328 1.93780 A4 1.88599 -0.00026 -0.00385 0.00041 -0.00345 1.88254 A5 1.93470 0.00025 0.00368 -0.00039 0.00327 1.93797 A6 1.93470 0.00025 0.00368 -0.00039 0.00327 1.93797 A7 1.98894 -0.00010 -0.00062 -0.00029 -0.00091 1.98803 A8 1.98894 -0.00010 -0.00062 -0.00029 -0.00091 1.98803 A9 1.82385 0.00013 0.00078 0.00036 0.00114 1.82500 A10 1.98883 -0.00010 -0.00061 -0.00029 -0.00091 1.98792 A11 1.82374 0.00013 0.00078 0.00036 0.00114 1.82488 A12 1.82374 0.00013 0.00078 0.00036 0.00114 1.82488 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04714 0.00000 0.00000 0.00000 0.00000 -1.04714 D3 1.04714 0.00000 0.00001 0.00000 0.00000 1.04714 D4 -1.04722 0.00000 0.00001 0.00000 0.00001 -1.04721 D5 1.04724 0.00000 0.00000 0.00000 0.00001 1.04724 D6 3.14151 0.00000 0.00001 0.00000 0.00001 3.14153 D7 1.04722 0.00000 0.00000 0.00000 -0.00001 1.04721 D8 -3.14152 0.00000 -0.00001 0.00000 -0.00001 -3.14153 D9 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.004256 0.001800 NO RMS Displacement 0.001210 0.001200 NO Predicted change in Energy=-5.555161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.639432 0.965843 -0.000037 2 1 0 -0.639530 -0.460102 -0.823246 3 1 0 -0.639543 -0.460067 0.823233 4 1 0 1.698928 -1.155493 0.000027 5 1 0 1.698726 0.600768 -1.013966 6 1 0 1.698710 0.600811 1.013946 7 7 0 -0.273946 0.015218 -0.000014 8 5 0 1.394678 0.015292 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646509 0.000000 3 H 1.646509 1.646479 0.000000 4 H 3.157213 2.574827 2.574826 0.000000 5 H 2.574552 2.574735 3.157242 2.027964 0.000000 6 H 2.574552 3.157242 2.574735 2.027964 2.027912 7 N 1.018464 1.018475 1.018475 2.294078 2.293993 8 B 2.245251 2.245380 2.245380 1.209672 1.209692 6 7 8 6 H 0.000000 7 N 2.293993 0.000000 8 B 1.209692 1.668623 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): 73.4891532 17.4942449 17.4941197 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 40.4350184031 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) = -83.2246902778 A.U. after 7 cycles Convg = 0.2858D-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 0.000034885 0.000009252 0.000000004 2 1 0.000033158 -0.000001938 -0.000006546 3 1 0.000033155 -0.000001940 0.000006550 4 1 0.000040312 -0.000015775 -0.000000001 5 1 0.000043188 0.000005311 -0.000012005 6 1 0.000043189 0.000005309 0.000011999 7 7 0.000035743 0.000001537 -0.000000005 8 5 -0.000263630 -0.000001756 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263630 RMS 0.000057853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000136941 RMS 0.000037835 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= -5.77D-06 DEPred=-5.56D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 1.06D-02 DXNew= 5.0454D-01 3.1844D-02 Trust test= 1.04D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05425 0.05426 0.06608 0.06609 Eigenvalues --- 0.08465 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16245 0.18680 0.23808 0.23809 0.23849 Eigenvalues --- 0.43129 0.43130 0.44734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.68970547D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30987 -0.51901 0.20914 Iteration 1 RMS(Cart)= 0.00022289 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92462 -0.00001 0.00017 -0.00016 0.00001 1.92462 R2 1.92464 -0.00001 0.00017 -0.00016 0.00001 1.92465 R3 1.92464 -0.00001 0.00017 -0.00016 0.00001 1.92465 R4 2.28595 0.00002 0.00013 0.00000 0.00013 2.28607 R5 2.28599 0.00002 0.00013 0.00000 0.00013 2.28611 R6 2.28599 0.00002 0.00013 0.00000 0.00013 2.28611 R7 3.15324 -0.00014 -0.00066 -0.00043 -0.00109 3.15215 A1 1.88260 0.00003 0.00010 0.00003 0.00013 1.88274 A2 1.88260 0.00003 0.00010 0.00003 0.00013 1.88274 A3 1.93780 -0.00003 -0.00010 -0.00003 -0.00012 1.93768 A4 1.88254 0.00003 0.00010 0.00003 0.00013 1.88267 A5 1.93797 -0.00003 -0.00010 -0.00003 -0.00013 1.93784 A6 1.93797 -0.00003 -0.00010 -0.00003 -0.00013 1.93784 A7 1.98803 -0.00004 -0.00009 -0.00026 -0.00036 1.98767 A8 1.98803 -0.00004 -0.00009 -0.00026 -0.00036 1.98767 A9 1.82500 0.00005 0.00012 0.00033 0.00045 1.82544 A10 1.98792 -0.00004 -0.00010 -0.00026 -0.00036 1.98756 A11 1.82488 0.00005 0.00012 0.00033 0.00045 1.82533 A12 1.82488 0.00005 0.00012 0.00033 0.00045 1.82533 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04714 0.00000 0.00000 0.00000 0.00000 -1.04714 D3 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D4 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D5 1.04724 0.00000 0.00000 0.00000 0.00000 1.04725 D6 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D7 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D8 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D9 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04725 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001013 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-1.124453D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2097 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2097 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2097 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6686 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 107.8652 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8652 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0277 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8615 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0375 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0375 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.9056 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.9056 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5646 -DE/DX = 0.0001 ! ! A10 A(5,8,6) 113.8997 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5579 -DE/DX = 0.0001 ! ! A12 A(6,8,7) 104.5579 -DE/DX = 0.0001 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9968 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9967 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0006 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0026 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9961 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0006 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -179.9962 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.639432 0.965843 -0.000037 2 1 0 -0.639530 -0.460102 -0.823246 3 1 0 -0.639543 -0.460067 0.823233 4 1 0 1.698928 -1.155493 0.000027 5 1 0 1.698726 0.600768 -1.013966 6 1 0 1.698710 0.600811 1.013946 7 7 0 -0.273946 0.015218 -0.000014 8 5 0 1.394678 0.015292 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646509 0.000000 3 H 1.646509 1.646479 0.000000 4 H 3.157213 2.574827 2.574826 0.000000 5 H 2.574552 2.574735 3.157242 2.027964 0.000000 6 H 2.574552 3.157242 2.574735 2.027964 2.027912 7 N 1.018464 1.018475 1.018475 2.294078 2.293993 8 B 2.245251 2.245380 2.245380 1.209672 1.209692 6 7 8 6 H 0.000000 7 N 2.293993 0.000000 8 B 1.209692 1.668623 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): 73.4891532 17.4942449 17.4941197 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41332 -6.67460 -0.94735 -0.54780 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34676 -0.26709 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18551 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65287 0.66872 0.78880 0.80146 Alpha virt. eigenvalues -- 0.80147 0.88742 0.95673 0.95675 0.99952 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44149 1.54896 1.54897 Alpha virt. eigenvalues -- 1.66068 1.76078 1.76081 2.00533 2.08650 Alpha virt. eigenvalues -- 2.18125 2.18127 2.27050 2.27052 2.29431 Alpha virt. eigenvalues -- 2.44337 2.44341 2.44759 2.69184 2.69187 Alpha virt. eigenvalues -- 2.72487 2.90674 2.90677 3.04093 3.16380 Alpha virt. eigenvalues -- 3.21926 3.21928 3.40206 3.40209 3.63682 Alpha virt. eigenvalues -- 4.11343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418975 -0.021361 -0.021361 0.003399 -0.001436 -0.001436 2 H -0.021361 0.418999 -0.021366 -0.001436 -0.001437 0.003400 3 H -0.021361 -0.021366 0.418999 -0.001436 0.003400 -0.001437 4 H 0.003399 -0.001436 -0.001436 0.766664 -0.020042 -0.020042 5 H -0.001436 -0.001437 0.003400 -0.020042 0.766698 -0.020052 6 H -0.001436 0.003400 -0.001437 -0.020042 -0.020052 0.766699 7 N 0.338510 0.338499 0.338499 -0.027555 -0.027562 -0.027562 8 B -0.017510 -0.017507 -0.017507 0.417389 0.417384 0.417384 7 8 1 H 0.338510 -0.017510 2 H 0.338499 -0.017507 3 H 0.338499 -0.017507 4 H -0.027555 0.417389 5 H -0.027562 0.417384 6 H -0.027562 0.417384 7 N 6.476265 0.182663 8 B 0.182663 3.581742 Mulliken atomic charges: 1 1 H 0.302221 2 H 0.302210 3 H 0.302210 4 H -0.116940 5 H -0.116954 6 H -0.116954 7 N -0.591757 8 B 0.035963 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314885 8 B -0.314885 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 135.2011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5622 Y= -0.0003 Z= 0.0000 Tot= 5.5622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1930 YY= -15.5735 ZZ= -15.5738 XY= -0.0850 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7462 YY= 1.8733 ZZ= 1.8729 XY= -0.0850 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.9770 YYY= 0.8761 ZZZ= 0.0003 XYY= -15.2305 XXY= -0.3242 XXZ= 0.0001 XZZ= -15.2293 YZZ= -1.8287 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -162.7069 YYYY= -34.2091 ZZZZ= -34.2844 XXXY= -0.6730 XXXZ= 0.0000 YYYX= -0.7562 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -34.2010 XXZZ= -34.1960 YYZZ= -11.4803 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1772 N-N= 4.043501840311D+01 E-N=-2.729582147237D+02 KE= 8.236778688837D+01 1|1|UNPC-CHWS-122|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|LS2510|17-Oct-2012|0|| # opt b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3BH3 Optimisation|| 0,1|H,-0.6394323663,0.965842851,-0.0000365036|H,-0.6395298172,-0.46010 16922,-0.8232458069|H,-0.6395429536,-0.4600670368,0.8232328991|H,1.698 927795,-1.1554931458,0.0000272505|H,1.6987263948,0.6007681976,-1.01396 61956|H,1.6987100278,0.6008112548,1.0139460192|N,-0.2739457155,0.01521 77409,-0.0000135349|B,1.394677635,0.0152918305,-0.0000001279||Version= EM64W-G09RevC.01|HF=-83.2246903|RMSD=2.858e-009|RMSF=5.785e-005|Dipole =-2.1883425,-0.0001202,-0.0000176|Quadrupole=-2.7851941,1.3927178,1.39 24763,-0.063187,0.0000133,-0.0000006|PG=C01 [X(B1H6N1)]||@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 17 14:37:09 2012.