Entering Link 1 = C:\G09W\l1.exe PID= 4224. 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 22-Nov-2012 ****************************************** %chk=H:\yr 3\computational lab module 2\3rdyearlab\optimization\NH3BH3\NH3BH3_op timization_6-31G_Huijun_Liu.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ NH3BH3_optimization_6-31G_Huijun_Liu ------------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.08847 0.93224 0.26144 H -1.08858 -0.23971 -0.93804 H -1.08848 -0.69253 0.67662 H 1.25496 -1.12733 -0.31602 H 1.25491 0.83739 -0.81827 H 1.25494 0.28999 1.13431 N -0.74386 0. 0.00001 B 0.94154 -0.00001 -0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0277 estimate D2E/DX2 ! ! R2 R(2,7) 1.0277 estimate D2E/DX2 ! ! R3 R(3,7) 1.0277 estimate D2E/DX2 ! ! R4 R(4,8) 1.212 estimate D2E/DX2 ! ! R5 R(5,8) 1.212 estimate D2E/DX2 ! ! R6 R(6,8) 1.212 estimate D2E/DX2 ! ! R7 R(7,8) 1.6854 estimate D2E/DX2 ! ! A1 A(1,7,2) 109.3469 estimate D2E/DX2 ! ! A2 A(1,7,3) 109.35 estimate D2E/DX2 ! ! A3 A(1,7,8) 109.5925 estimate D2E/DX2 ! ! A4 A(2,7,3) 109.3462 estimate D2E/DX2 ! ! A5 A(2,7,8) 109.5973 estimate D2E/DX2 ! ! A6 A(3,7,8) 109.5934 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.563 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.5594 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.9872 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.5575 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.9846 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.9848 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9938 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0024 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.994 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0065 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9972 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9937 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9928 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9966 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.088467 0.932244 0.261438 2 1 0 -1.088577 -0.239711 -0.938040 3 1 0 -1.088481 -0.692525 0.676623 4 1 0 1.254959 -1.127334 -0.316022 5 1 0 1.254908 0.837385 -0.818269 6 1 0 1.254942 0.289992 1.134306 7 7 0 -0.743855 -0.000001 0.000007 8 5 0 0.941540 -0.000008 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.676969 0.000000 3 H 1.676977 1.676955 0.000000 4 H 3.172848 2.582042 2.581882 0.000000 5 H 2.581893 2.581938 3.172822 2.027899 0.000000 6 H 2.581850 3.172898 2.581946 2.027872 2.027853 7 N 1.027708 1.027729 1.027699 2.316465 2.316429 8 B 2.249084 2.249160 2.249090 1.212005 1.212008 6 7 8 6 H 0.000000 7 N 2.316445 0.000000 8 B 1.212026 1.685395 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.088467 -0.932244 0.261438 2 1 0 1.088577 0.239711 -0.938040 3 1 0 1.088481 0.692525 0.676623 4 1 0 -1.254959 1.127334 -0.316022 5 1 0 -1.254908 -0.837385 -0.818269 6 1 0 -1.254942 -0.289992 1.134306 7 7 0 0.743855 0.000001 0.000007 8 5 0 -0.941540 0.000008 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4175826 17.2281414 17.2280524 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1376098963 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2241528009 A.U. after 11 cycles Convg = 0.5048D-08 -V/T = 2.0112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41457 -6.67628 -0.94080 -0.54611 -0.54609 Alpha occ. eigenvalues -- -0.49797 -0.34587 -0.26676 -0.26675 Alpha virt. eigenvalues -- 0.02593 0.10394 0.10394 0.18158 0.22016 Alpha virt. eigenvalues -- 0.22017 0.24730 0.45527 0.45527 0.47667 Alpha virt. eigenvalues -- 0.65629 0.65630 0.66521 0.77393 0.79729 Alpha virt. eigenvalues -- 0.79730 0.88830 0.95517 0.95519 0.99808 Alpha virt. eigenvalues -- 1.18455 1.18456 1.43349 1.54805 1.54806 Alpha virt. eigenvalues -- 1.65033 1.76130 1.76132 1.99110 2.08692 Alpha virt. eigenvalues -- 2.15472 2.15474 2.27413 2.27416 2.29053 Alpha virt. eigenvalues -- 2.44025 2.44028 2.45317 2.67339 2.68974 Alpha virt. eigenvalues -- 2.68976 2.89201 2.89202 3.03028 3.15386 Alpha virt. eigenvalues -- 3.21203 3.21205 3.37950 3.37952 3.64044 Alpha virt. eigenvalues -- 4.10502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.415183 -0.020342 -0.020339 0.003146 -0.001276 -0.001277 2 H -0.020342 0.415198 -0.020342 -0.001276 -0.001277 0.003146 3 H -0.020339 -0.020342 0.415187 -0.001277 0.003146 -0.001277 4 H 0.003146 -0.001276 -0.001277 0.764816 -0.020290 -0.020292 5 H -0.001276 -0.001277 0.003146 -0.020290 0.764836 -0.020296 6 H -0.001277 0.003146 -0.001277 -0.020292 -0.020296 0.764839 7 N 0.336988 0.336982 0.336987 -0.026730 -0.026733 -0.026731 8 B -0.017476 -0.017474 -0.017476 0.417163 0.417159 0.417158 7 8 1 H 0.336988 -0.017476 2 H 0.336982 -0.017474 3 H 0.336987 -0.017476 4 H -0.026730 0.417163 5 H -0.026733 0.417159 6 H -0.026731 0.417158 7 N 6.490213 0.180333 8 B 0.180333 3.589668 Mulliken atomic charges: 1 1 H 0.305392 2 H 0.305385 3 H 0.305389 4 H -0.115260 5 H -0.115269 6 H -0.115271 7 N -0.601310 8 B 0.030944 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314856 8 B -0.314856 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.1575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5118 Y= 0.0001 Z= 0.0000 Tot= 5.5118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3225 YY= -15.5139 ZZ= -15.5142 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5390 YY= 0.2696 ZZ= 0.2694 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.1152 YYY= -1.1393 ZZZ= -1.2213 XYY= 8.1962 XXY= 0.0002 XXZ= -0.0003 XZZ= 8.1963 YZZ= 1.1395 YYZ= 1.2216 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.9088 YYYY= -34.3549 ZZZZ= -34.3550 XXXY= 0.0002 XXXZ= -0.0005 YYYX= -0.5929 YYYZ= 0.0000 ZZZX= -0.6358 ZZZY= 0.0000 XXYY= -23.7809 XXZZ= -23.7808 YYZZ= -11.4517 XXYZ= 0.0000 YYXZ= 0.6357 ZZXY= 0.5927 N-N= 4.013760989632D+01 E-N=-2.723318391101D+02 KE= 8.229894840626D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000315143 -0.008849397 -0.002484570 2 1 0.000325298 0.002282612 0.008914509 3 1 0.000319976 0.006572584 -0.006415734 4 1 -0.001353197 0.000691764 0.000196066 5 1 -0.001355643 -0.000518364 0.000501960 6 1 -0.001357898 -0.000183115 -0.000700685 7 7 0.002977163 -0.000004089 -0.000014445 8 5 0.000129159 0.000008004 0.000002900 ------------------------------------------------------------------- Cartesian Forces: Max 0.008914509 RMS 0.003352780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008778333 RMS 0.003299797 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05692 0.05693 0.06534 0.06534 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18725 0.23808 0.23809 0.23809 Eigenvalues --- 0.43128 0.43131 0.43132 RFO step: Lambda=-9.74189907D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01233216 RMS(Int)= 0.00018856 Iteration 2 RMS(Cart)= 0.00020973 RMS(Int)= 0.00007244 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94209 -0.00876 0.00000 -0.02028 -0.02028 1.92181 R2 1.94213 -0.00878 0.00000 -0.02031 -0.02031 1.92182 R3 1.94207 -0.00876 0.00000 -0.02026 -0.02026 1.92181 R4 2.29036 -0.00104 0.00000 -0.00437 -0.00437 2.28599 R5 2.29036 -0.00105 0.00000 -0.00438 -0.00438 2.28598 R6 2.29040 -0.00105 0.00000 -0.00440 -0.00440 2.28600 R7 3.18493 -0.00394 0.00000 -0.02092 -0.02092 3.16402 A1 1.90846 -0.00270 0.00000 -0.01681 -0.01695 1.89151 A2 1.90852 -0.00270 0.00000 -0.01679 -0.01693 1.89159 A3 1.91275 0.00269 0.00000 0.01673 0.01658 1.92933 A4 1.90845 -0.00270 0.00000 -0.01674 -0.01688 1.89158 A5 1.91283 0.00269 0.00000 0.01670 0.01655 1.92939 A6 1.91277 0.00268 0.00000 0.01668 0.01654 1.92930 A7 1.98205 0.00126 0.00000 0.00782 0.00775 1.98980 A8 1.98199 0.00126 0.00000 0.00780 0.00773 1.98971 A9 1.83237 -0.00154 0.00000 -0.00957 -0.00963 1.82274 A10 1.98195 0.00126 0.00000 0.00787 0.00779 1.98975 A11 1.83233 -0.00154 0.00000 -0.00957 -0.00963 1.82270 A12 1.83233 -0.00154 0.00000 -0.00959 -0.00965 1.82268 D1 3.14149 0.00000 0.00000 0.00005 0.00005 3.14153 D2 -1.04724 0.00000 0.00000 0.00004 0.00004 -1.04720 D3 1.04709 0.00000 0.00000 0.00008 0.00008 1.04718 D4 -1.04731 0.00000 0.00000 0.00002 0.00002 -1.04729 D5 1.04715 0.00000 0.00000 0.00001 0.00001 1.04716 D6 3.14148 0.00000 0.00000 0.00005 0.00005 3.14154 D7 1.04707 0.00000 0.00000 0.00005 0.00005 1.04713 D8 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D9 -1.04732 0.00000 0.00000 0.00009 0.00009 -1.04723 Item Value Threshold Converged? Maximum Force 0.008778 0.000450 NO RMS Force 0.003300 0.000300 NO Maximum Displacement 0.029114 0.001800 NO RMS Displacement 0.012425 0.001200 NO Predicted change in Energy=-4.889678D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.086142 0.916950 0.257112 2 1 0 -1.086215 -0.235781 -0.922634 3 1 0 -1.086111 -0.681141 0.665559 4 1 0 1.246596 -1.128021 -0.316233 5 1 0 1.246540 0.837910 -0.818770 6 1 0 1.246551 0.290126 1.135008 7 7 0 -0.729287 0.000001 0.000005 8 5 0 0.945038 -0.000001 -0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.649421 0.000000 3 H 1.649462 1.649454 0.000000 4 H 3.154727 2.570180 2.570047 0.000000 5 H 2.570054 2.570087 3.154681 2.029144 0.000000 6 H 2.570033 3.154721 2.570030 2.029098 2.029118 7 N 1.016979 1.016982 1.016976 2.297076 2.297037 8 B 2.243348 2.243389 2.243326 1.209693 1.209690 6 7 8 6 H 0.000000 7 N 2.297029 0.000000 8 B 1.209700 1.674325 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.091783 -0.639852 0.705318 2 1 0 1.091842 -0.290908 -0.906769 3 1 0 1.091743 0.930773 0.201470 4 1 0 -1.240973 0.787177 -0.867622 5 1 0 -1.240906 -1.145005 -0.247865 6 1 0 -1.240910 0.357817 1.115530 7 7 0 0.734920 0.000007 -0.000002 8 5 0 -0.939405 -0.000010 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3335913 17.4412463 17.4411324 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4103794122 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246596916 A.U. after 12 cycles Convg = 0.2906D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001052063 0.000489780 0.000143361 2 1 -0.001055334 -0.000136658 -0.000487342 3 1 -0.001061559 -0.000367749 0.000360230 4 1 0.000144083 0.000062257 0.000014308 5 1 0.000148605 -0.000041920 0.000039410 6 1 0.000154496 -0.000008945 -0.000065242 7 7 0.004002524 0.000007232 -0.000017213 8 5 -0.001280752 -0.000003998 0.000012488 ------------------------------------------------------------------- Cartesian Forces: Max 0.004002524 RMS 0.000954563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000853718 RMS 0.000485517 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= -5.07D-04 DEPred=-4.89D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 6.22D-02 DXNew= 5.0454D-01 1.8661D-01 Trust test= 1.04D+00 RLast= 6.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05516 0.05517 0.06631 0.06631 Eigenvalues --- 0.13532 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16380 0.18430 0.23808 0.23809 0.23815 Eigenvalues --- 0.43129 0.43131 0.49119 RFO step: Lambda=-3.30381815D-05 EMin= 2.29999956D-03 Quartic linear search produced a step of 0.03330. Iteration 1 RMS(Cart)= 0.00219161 RMS(Int)= 0.00001216 Iteration 2 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92181 0.00085 -0.00068 0.00203 0.00136 1.92317 R2 1.92182 0.00084 -0.00068 0.00203 0.00135 1.92317 R3 1.92181 0.00085 -0.00067 0.00205 0.00137 1.92318 R4 2.28599 -0.00003 -0.00015 -0.00011 -0.00025 2.28573 R5 2.28598 -0.00002 -0.00015 -0.00008 -0.00023 2.28575 R6 2.28600 -0.00002 -0.00015 -0.00010 -0.00025 2.28575 R7 3.16402 -0.00083 -0.00070 -0.00458 -0.00528 3.15874 A1 1.89151 -0.00077 -0.00056 -0.00493 -0.00551 1.88600 A2 1.89159 -0.00078 -0.00056 -0.00503 -0.00561 1.88598 A3 1.92933 0.00074 0.00055 0.00479 0.00532 1.93465 A4 1.89158 -0.00078 -0.00056 -0.00506 -0.00564 1.88594 A5 1.92939 0.00075 0.00055 0.00482 0.00536 1.93474 A6 1.92930 0.00075 0.00055 0.00484 0.00537 1.93467 A7 1.98980 -0.00018 0.00026 -0.00117 -0.00091 1.98888 A8 1.98971 -0.00018 0.00026 -0.00111 -0.00086 1.98885 A9 1.82274 0.00022 -0.00032 0.00140 0.00108 1.82382 A10 1.98975 -0.00018 0.00026 -0.00119 -0.00093 1.98881 A11 1.82270 0.00022 -0.00032 0.00144 0.00112 1.82382 A12 1.82268 0.00024 -0.00032 0.00154 0.00121 1.82390 D1 3.14153 0.00000 0.00000 0.00010 0.00010 -3.14155 D2 -1.04720 0.00000 0.00000 0.00005 0.00006 -1.04714 D3 1.04718 0.00000 0.00000 0.00005 0.00005 1.04722 D4 -1.04729 0.00000 0.00000 0.00018 0.00018 -1.04711 D5 1.04716 0.00000 0.00000 0.00013 0.00013 1.04730 D6 3.14154 0.00000 0.00000 0.00012 0.00012 -3.14152 D7 1.04713 0.00000 0.00000 0.00014 0.00014 1.04726 D8 3.14158 0.00000 0.00000 0.00009 0.00009 -3.14152 D9 -1.04723 0.00000 0.00000 0.00008 0.00008 -1.04715 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.005508 0.001800 NO RMS Displacement 0.002192 0.001200 NO Predicted change in Energy=-1.714700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.088559 0.915758 0.256730 2 1 0 -1.088627 -0.235569 -0.921412 3 1 0 -1.088577 -0.680209 0.664703 4 1 0 1.247959 -1.127549 -0.316164 5 1 0 1.247954 0.837616 -0.818396 6 1 0 1.248032 0.289988 1.134569 7 7 0 -0.726373 0.000000 -0.000008 8 5 0 0.945159 0.000006 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.647292 0.000000 3 H 1.647287 1.647261 0.000000 4 H 3.156363 2.573245 2.573249 0.000000 5 H 2.573187 2.573315 3.156383 2.028327 0.000000 6 H 2.573294 3.156461 2.573285 2.028309 2.028292 7 N 1.017697 1.017696 1.017702 2.295497 2.295501 8 B 2.245110 2.245171 2.245127 1.209558 1.209569 6 7 8 6 H 0.000000 7 N 2.295568 0.000000 8 B 1.209568 1.671532 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.095175 -0.944376 0.112713 2 1 0 1.095276 0.374589 -0.874151 3 1 0 1.095207 0.569765 0.761506 4 1 0 -1.241308 1.162801 -0.138837 5 1 0 -1.241321 -0.701627 -0.937598 6 1 0 -1.241421 -0.461164 1.076389 7 7 0 0.733004 -0.000006 0.000002 8 5 0 -0.938528 0.000011 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4456128 17.4636535 17.4635686 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4220209697 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651154. SCF Done: E(RB3LYP) = -83.2246830979 A.U. after 9 cycles Convg = 0.6021D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000423017 0.000347990 0.000097054 2 1 -0.000422359 -0.000088455 -0.000346965 3 1 -0.000430299 -0.000250856 0.000255998 4 1 0.000094093 -0.000026628 -0.000010832 5 1 0.000102612 0.000015874 -0.000021423 6 1 0.000095868 0.000006781 0.000024024 7 7 0.001817703 -0.000002049 -0.000002404 8 5 -0.000834600 -0.000002656 0.000004549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001817703 RMS 0.000454654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000542027 RMS 0.000229176 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= -2.34D-05 DEPred=-1.71D-05 R= 1.37D+00 SS= 1.41D+00 RLast= 1.48D-02 DXNew= 5.0454D-01 4.4448D-02 Trust test= 1.37D+00 RLast= 1.48D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05460 0.05460 0.06619 0.06620 Eigenvalues --- 0.08898 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16251 0.18584 0.23808 0.23809 0.23926 Eigenvalues --- 0.43129 0.43131 0.45935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.76070384D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67646 -0.67646 Iteration 1 RMS(Cart)= 0.00121214 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000674 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000674 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92317 0.00049 0.00092 0.00054 0.00145 1.92462 R2 1.92317 0.00049 0.00091 0.00053 0.00145 1.92462 R3 1.92318 0.00049 0.00093 0.00054 0.00146 1.92464 R4 2.28573 0.00005 -0.00017 0.00040 0.00023 2.28596 R5 2.28575 0.00005 -0.00015 0.00040 0.00025 2.28600 R6 2.28575 0.00005 -0.00017 0.00039 0.00022 2.28597 R7 3.15874 -0.00054 -0.00357 -0.00199 -0.00556 3.15317 A1 1.88600 -0.00026 -0.00373 0.00039 -0.00336 1.88264 A2 1.88598 -0.00026 -0.00379 0.00038 -0.00343 1.88256 A3 1.93465 0.00025 0.00360 -0.00039 0.00319 1.93785 A4 1.88594 -0.00026 -0.00381 0.00047 -0.00335 1.88259 A5 1.93474 0.00024 0.00362 -0.00043 0.00318 1.93792 A6 1.93467 0.00025 0.00363 -0.00035 0.00326 1.93794 A7 1.98888 -0.00010 -0.00062 -0.00031 -0.00093 1.98795 A8 1.98885 -0.00009 -0.00058 -0.00024 -0.00082 1.98804 A9 1.82382 0.00012 0.00073 0.00035 0.00108 1.82490 A10 1.98881 -0.00010 -0.00063 -0.00025 -0.00088 1.98793 A11 1.82382 0.00013 0.00076 0.00039 0.00115 1.82496 A12 1.82390 0.00012 0.00082 0.00026 0.00108 1.82498 D1 -3.14155 0.00000 0.00007 0.00054 0.00061 -3.14094 D2 -1.04714 0.00000 0.00004 0.00052 0.00056 -1.04659 D3 1.04722 0.00000 0.00003 0.00053 0.00056 1.04778 D4 -1.04711 0.00000 0.00012 0.00048 0.00060 -1.04651 D5 1.04730 0.00000 0.00009 0.00046 0.00055 1.04784 D6 -3.14152 0.00000 0.00008 0.00047 0.00055 -3.14097 D7 1.04726 0.00000 0.00009 0.00055 0.00064 1.04791 D8 -3.14152 0.00000 0.00006 0.00053 0.00059 -3.14092 D9 -1.04715 0.00000 0.00005 0.00054 0.00060 -1.04655 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.004203 0.001800 NO RMS Displacement 0.001212 0.001200 NO Predicted change in Energy=-5.424076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.089655 0.915398 0.256308 2 1 0 -1.089697 -0.235788 -0.920896 3 1 0 -1.089721 -0.679646 0.664648 4 1 0 1.248547 -1.127254 -0.316405 5 1 0 1.248596 0.837641 -0.818062 6 1 0 1.248609 0.289697 1.134424 7 7 0 -0.724148 -0.000016 0.000001 8 5 0 0.944439 0.000010 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646523 0.000000 3 H 1.646484 1.646500 0.000000 4 H 3.157154 2.574395 2.574940 0.000000 5 H 2.574439 2.574963 3.157264 2.027923 0.000000 6 H 2.574892 3.157237 2.574510 2.027968 2.027917 7 N 1.018466 1.018463 1.018477 2.293972 2.294039 8 B 2.245254 2.245301 2.245325 1.209679 1.209701 6 7 8 6 H 0.000000 7 N 2.294040 0.000000 8 B 1.209685 1.668588 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.096843 -0.803403 -0.508181 2 1 0 1.096913 0.841776 -0.441656 3 1 0 1.096957 -0.038440 0.949811 4 1 0 -1.241303 0.989920 0.625261 5 1 0 -1.241412 0.046567 -1.169887 6 1 0 -1.241399 -1.036444 0.544620 7 7 0 0.731361 0.000000 -0.000009 8 5 0 -0.937226 0.000005 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4895018 17.4947539 17.4946315 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4353633038 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651154. SCF Done: E(RB3LYP) = -83.2246901019 A.U. after 9 cycles Convg = 0.5568D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000020246 0.000011022 0.000000639 2 1 0.000028937 0.000007786 -0.000014561 3 1 0.000045023 -0.000004446 -0.000000290 4 1 0.000049677 -0.000020582 -0.000000066 5 1 0.000034497 0.000001455 -0.000009648 6 1 0.000037708 -0.000002225 0.000015208 7 7 0.000037822 -0.000013247 0.000019423 8 5 -0.000253909 0.000020238 -0.000010705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253909 RMS 0.000056458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000132028 RMS 0.000036858 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= -7.00D-06 DEPred=-5.42D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 1.06D-02 DXNew= 5.0454D-01 3.1711D-02 Trust test= 1.29D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05426 0.05426 0.06607 0.06609 Eigenvalues --- 0.08536 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16238 0.18644 0.23808 0.23811 0.23845 Eigenvalues --- 0.43129 0.43131 0.44711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.27540775D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24572 -0.40327 0.15755 Iteration 1 RMS(Cart)= 0.00053230 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92462 0.00000 0.00014 -0.00011 0.00004 1.92466 R2 1.92462 0.00000 0.00014 -0.00011 0.00003 1.92464 R3 1.92464 -0.00001 0.00014 -0.00016 -0.00002 1.92463 R4 2.28596 0.00003 0.00010 0.00007 0.00017 2.28613 R5 2.28600 0.00001 0.00010 -0.00002 0.00007 2.28608 R6 2.28597 0.00002 0.00009 0.00002 0.00012 2.28609 R7 3.15317 -0.00013 -0.00054 -0.00049 -0.00102 3.15215 A1 1.88264 0.00002 0.00004 -0.00004 0.00001 1.88265 A2 1.88256 0.00003 0.00004 0.00010 0.00014 1.88270 A3 1.93785 -0.00002 -0.00005 0.00003 -0.00002 1.93783 A4 1.88259 0.00004 0.00006 0.00010 0.00017 1.88276 A5 1.93792 -0.00003 -0.00006 -0.00005 -0.00011 1.93781 A6 1.93794 -0.00004 -0.00004 -0.00014 -0.00018 1.93776 A7 1.98795 -0.00004 -0.00009 -0.00024 -0.00033 1.98762 A8 1.98804 -0.00005 -0.00007 -0.00036 -0.00042 1.98761 A9 1.82490 0.00006 0.00010 0.00037 0.00047 1.82537 A10 1.98793 -0.00003 -0.00007 -0.00017 -0.00024 1.98769 A11 1.82496 0.00005 0.00011 0.00031 0.00041 1.82538 A12 1.82498 0.00004 0.00007 0.00028 0.00035 1.82533 D1 -3.14094 0.00000 0.00013 -0.00121 -0.00107 3.14117 D2 -1.04659 0.00000 0.00013 -0.00117 -0.00105 -1.04763 D3 1.04778 0.00000 0.00013 -0.00110 -0.00097 1.04681 D4 -1.04651 -0.00001 0.00012 -0.00126 -0.00114 -1.04766 D5 1.04784 0.00000 0.00011 -0.00123 -0.00112 1.04672 D6 -3.14097 0.00000 0.00012 -0.00116 -0.00104 3.14117 D7 1.04791 0.00000 0.00014 -0.00126 -0.00112 1.04679 D8 -3.14092 0.00000 0.00013 -0.00123 -0.00110 3.14117 D9 -1.04655 0.00000 0.00013 -0.00115 -0.00102 -1.04757 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001194 0.001800 YES RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-1.177062D-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) 107.8674 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8625 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0305 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8643 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0345 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0356 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.901 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.906 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5592 -DE/DX = 0.0001 ! ! A10 A(5,8,6) 113.9 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5627 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5635 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0372 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.965 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0335 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9607 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.037 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0355 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0407 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0384 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.089655 0.915398 0.256308 2 1 0 -1.089697 -0.235788 -0.920896 3 1 0 -1.089721 -0.679646 0.664648 4 1 0 1.248547 -1.127254 -0.316405 5 1 0 1.248596 0.837641 -0.818062 6 1 0 1.248609 0.289697 1.134424 7 7 0 -0.724148 -0.000016 0.000001 8 5 0 0.944439 0.000010 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646523 0.000000 3 H 1.646484 1.646500 0.000000 4 H 3.157154 2.574395 2.574940 0.000000 5 H 2.574439 2.574963 3.157264 2.027923 0.000000 6 H 2.574892 3.157237 2.574510 2.027968 2.027917 7 N 1.018466 1.018463 1.018477 2.293972 2.294039 8 B 2.245254 2.245301 2.245325 1.209679 1.209701 6 7 8 6 H 0.000000 7 N 2.294040 0.000000 8 B 1.209685 1.668588 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.096843 -0.803403 -0.508181 2 1 0 1.096913 0.841776 -0.441656 3 1 0 1.096957 -0.038440 0.949811 4 1 0 -1.241303 0.989920 0.625261 5 1 0 -1.241412 0.046567 -1.169887 6 1 0 -1.241399 -1.036444 0.544620 7 7 0 0.731361 0.000000 -0.000009 8 5 0 -0.937226 0.000005 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4895018 17.4947539 17.4946315 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41332 -6.67460 -0.94735 -0.54781 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34676 -0.26709 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18552 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65288 0.66871 0.78881 0.80146 Alpha virt. eigenvalues -- 0.80147 0.88743 0.95673 0.95675 0.99952 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44150 1.54896 1.54899 Alpha virt. eigenvalues -- 1.66070 1.76080 1.76082 2.00532 2.08650 Alpha virt. eigenvalues -- 2.18125 2.18126 2.27050 2.27053 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44341 2.44762 2.69185 2.69188 Alpha virt. eigenvalues -- 2.72485 2.90675 2.90678 3.04093 3.16381 Alpha virt. eigenvalues -- 3.21926 3.21927 3.40207 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418987 -0.021360 -0.021364 0.003400 -0.001440 -0.001433 2 H -0.021360 0.418982 -0.021364 -0.001438 -0.001434 0.003399 3 H -0.021364 -0.021364 0.418993 -0.001434 0.003399 -0.001439 4 H 0.003400 -0.001438 -0.001434 0.766682 -0.020044 -0.020041 5 H -0.001440 -0.001434 0.003399 -0.020044 0.766696 -0.020049 6 H -0.001433 0.003399 -0.001439 -0.020041 -0.020049 0.766679 7 N 0.338503 0.338507 0.338504 -0.027565 -0.027556 -0.027558 8 B -0.017513 -0.017509 -0.017508 0.417388 0.417382 0.417387 7 8 1 H 0.338503 -0.017513 2 H 0.338507 -0.017509 3 H 0.338504 -0.017508 4 H -0.027565 0.417388 5 H -0.027556 0.417382 6 H -0.027558 0.417387 7 N 6.476232 0.182676 8 B 0.182676 3.581760 Mulliken atomic charges: 1 1 H 0.302219 2 H 0.302218 3 H 0.302213 4 H -0.116947 5 H -0.116954 6 H -0.116944 7 N -0.591743 8 B 0.035938 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314907 8 B -0.314907 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5623 Y= -0.0001 Z= 0.0000 Tot= 5.5623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1046 YY= -15.5735 ZZ= -15.5738 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3539 YY= 0.1771 ZZ= 0.1768 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3859 YYY= 0.1912 ZZZ= 1.5788 XYY= 8.1055 XXY= 0.0001 XXZ= 0.0003 XZZ= 8.1055 YZZ= -0.1916 YYZ= -1.5791 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7173 YYYY= -34.2844 ZZZZ= -34.2842 XXXY= 0.0002 XXXZ= 0.0003 YYYX= 0.0957 YYYZ= 0.0000 ZZZX= 0.7778 ZZZY= -0.0001 XXYY= -23.5218 XXZZ= -23.5218 YYZZ= -11.4281 XXYZ= -0.0002 YYXZ= -0.7778 ZZXY= -0.0957 N-N= 4.043536330382D+01 E-N=-2.729588928439D+02 KE= 8.236781221952D+01 1|1|UNPC-CHWS-270|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|HL3010|22-Nov-2012|0|| # opt b3lyp/6-31g(d,p) geom=connectivity||NH3BH3_optimization_6-31G_Hu ijun_Liu||0,1|H,-1.0896552902,0.9153984777,0.2563083103|H,-1.089697076 4,-0.2357876365,-0.9208960426|H,-1.0897210825,-0.6796458966,0.66464831 12|H,1.2485474083,-1.1272538727,-0.3164048194|H,1.2485958108,0.8376407 6,-0.8180622118|H,1.2486085916,0.2896965825,1.1344241627|N,-0.72414843 71,-0.000016131,0.0000012715|B,0.9444390756,0.0000097166,0.0000080181| |Version=EM64W-G09RevC.01|State=1-A|HF=-83.2246901|RMSD=5.568e-009|RMS F=5.646e-005|Dipole=-2.1883774,-0.0000277,0.000037|Quadrupole=-0.26315 16,0.131528,0.1316236,0.0000587,-0.0000231,0.0001055|PG=C01 [X(B1H6N1) ]||@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 17:03:40 2012.