Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72427/Gau-10300.inp -scrdir=/home/scan-user-1/run/72427/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 10301. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64L-G09RevC.01 23-Sep-2011 21-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3874203.cx1b/rwf ---------------------------------------- # 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 Optimisation ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.25499 0.16987 1.15838 H -1.25502 0.91825 -0.7263 H -1.25486 -1.08817 -0.43206 H 1.08854 -0.14052 -0.95794 H 1.0885 0.89988 0.35726 H 1.08852 -0.75932 0.60066 B -0.94152 -0.00001 -0.00001 N 0.74384 0.00001 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.212 estimate D2E/DX2 ! ! R2 R(2,7) 1.212 estimate D2E/DX2 ! ! R3 R(3,7) 1.212 estimate D2E/DX2 ! ! R4 R(4,8) 1.0277 estimate D2E/DX2 ! ! R5 R(5,8) 1.0277 estimate D2E/DX2 ! ! R6 R(6,8) 1.0277 estimate D2E/DX2 ! ! R7 R(7,8) 1.6854 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.5557 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.5577 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.9885 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.5611 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.9907 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.9839 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.3452 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.3457 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.5958 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.3484 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.5954 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.5961 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9975 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0042 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9982 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0035 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9948 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9972 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9994 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9977 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -59.9999 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 -1.254993 0.169869 1.158382 2 1 0 -1.255015 0.918245 -0.726304 3 1 0 -1.254860 -1.088165 -0.432059 4 1 0 1.088537 -0.140516 -0.957937 5 1 0 1.088499 0.899882 0.357258 6 1 0 1.088518 -0.759323 0.600662 7 5 0 -0.941516 -0.000008 -0.000013 8 7 0 0.743842 0.000007 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027833 0.000000 3 H 2.027844 2.027871 0.000000 4 H 3.172897 2.582027 2.581878 0.000000 5 H 2.581990 2.581957 3.172804 1.676951 0.000000 6 H 2.581955 3.172888 2.581873 1.676948 1.676964 7 B 1.212025 1.212010 1.211996 2.249106 2.249090 8 N 2.316468 2.316489 2.316379 1.027727 1.027711 6 7 8 6 H 0.000000 7 B 2.249090 0.000000 8 N 1.027700 1.685358 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 1.254993 -0.157714 1.160099 2 1 0 1.255015 -0.925810 -0.716636 3 1 0 1.254860 1.083575 -0.443445 4 1 0 -1.088537 0.130464 -0.959358 5 1 0 -1.088499 -0.896087 0.366674 6 1 0 -1.088518 0.765579 0.592668 7 5 0 0.941516 0.000008 -0.000013 8 7 0 -0.743842 -0.000007 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4190972 17.2285016 17.2284285 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 40.1378937436 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=2651274. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2241518170 A.U. after 11 cycles Convg = 0.6054D-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 -6.67627 -0.94080 -0.54611 -0.54610 Alpha occ. eigenvalues -- -0.49797 -0.34587 -0.26675 -0.26674 Alpha virt. eigenvalues -- 0.02592 0.10393 0.10394 0.18159 0.22016 Alpha virt. eigenvalues -- 0.22017 0.24730 0.45527 0.45527 0.47668 Alpha virt. eigenvalues -- 0.65629 0.65631 0.66521 0.77394 0.79728 Alpha virt. eigenvalues -- 0.79729 0.88830 0.95517 0.95519 0.99809 Alpha virt. eigenvalues -- 1.18455 1.18456 1.43350 1.54804 1.54806 Alpha virt. eigenvalues -- 1.65033 1.76133 1.76134 1.99110 2.08692 Alpha virt. eigenvalues -- 2.15473 2.15475 2.27412 2.27414 2.29053 Alpha virt. eigenvalues -- 2.44024 2.44028 2.45322 2.67342 2.68976 Alpha virt. eigenvalues -- 2.68978 2.89200 2.89202 3.03029 3.15385 Alpha virt. eigenvalues -- 3.21204 3.21205 3.37951 3.37952 3.64044 Alpha virt. eigenvalues -- 4.10502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.764850 -0.020296 -0.020294 0.003146 -0.001277 -0.001277 2 H -0.020296 0.764828 -0.020289 -0.001277 -0.001277 0.003146 3 H -0.020294 -0.020289 0.764855 -0.001277 0.003147 -0.001276 4 H 0.003146 -0.001277 -0.001277 0.415201 -0.020342 -0.020342 5 H -0.001277 -0.001277 0.003147 -0.020342 0.415199 -0.020340 6 H -0.001277 0.003146 -0.001276 -0.020342 -0.020340 0.415186 7 B 0.417156 0.417160 0.417156 -0.017477 -0.017477 -0.017476 8 N -0.026728 -0.026726 -0.026736 0.336984 0.336984 0.336989 7 8 1 H 0.417156 -0.026728 2 H 0.417160 -0.026726 3 H 0.417156 -0.026736 4 H -0.017477 0.336984 5 H -0.017477 0.336984 6 H -0.017476 0.336989 7 B 3.589639 0.180348 8 N 0.180348 6.490183 Mulliken atomic charges: 1 1 H -0.115280 2 H -0.115269 3 H -0.115286 4 H 0.305385 5 H 0.305385 6 H 0.305391 7 B 0.030972 8 N -0.601298 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314862 8 N 0.314862 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.1564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5120 Y= -0.0001 Z= 0.0000 Tot= 5.5120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3224 YY= -15.5140 ZZ= -15.5142 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5389 YY= 0.2695 ZZ= 0.2694 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.1158 YYY= -0.6593 ZZZ= -1.5350 XYY= -8.1963 XXY= 0.0001 XXZ= -0.0002 XZZ= -8.1963 YZZ= 0.6588 YYZ= 1.5350 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.9074 YYYY= -34.3548 ZZZZ= -34.3547 XXXY= 0.0001 XXXZ= -0.0001 YYYX= 0.3428 YYYZ= 0.0001 ZZZX= 0.7985 ZZZY= 0.0001 XXYY= -23.7806 XXZZ= -23.7807 YYZZ= -11.4516 XXYZ= 0.0001 YYXZ= -0.7986 ZZXY= -0.3430 N-N= 4.013789374361D+01 E-N=-2.723323975280D+02 KE= 8.229897548697D+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 0.001372569 -0.000104293 -0.000717695 2 1 0.001362885 -0.000565662 0.000445716 3 1 0.001349468 0.000667000 0.000263059 4 1 -0.000331355 0.001336062 0.009100149 5 1 -0.000324462 -0.008548374 -0.003387166 6 1 -0.000318910 0.007201363 -0.005697332 7 5 -0.000157541 -0.000007375 0.000010873 8 7 -0.002952652 0.000021280 -0.000017605 ------------------------------------------------------------------- Cartesian Forces: Max 0.009100149 RMS 0.003351905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008777355 RMS 0.003299429 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 0.05692 0.06533 0.06534 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18727 0.23808 0.23809 0.23810 Eigenvalues --- 0.43128 0.43130 0.43132 RFO step: Lambda=-9.73720584D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01233994 RMS(Int)= 0.00018827 Iteration 2 RMS(Cart)= 0.00020948 RMS(Int)= 0.00007237 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29040 -0.00106 0.00000 -0.00442 -0.00442 2.28597 R2 2.29037 -0.00105 0.00000 -0.00438 -0.00438 2.28599 R3 2.29034 -0.00104 0.00000 -0.00435 -0.00435 2.28599 R4 1.94212 -0.00878 0.00000 -0.02031 -0.02031 1.92182 R5 1.94209 -0.00877 0.00000 -0.02029 -0.02029 1.92180 R6 1.94207 -0.00876 0.00000 -0.02026 -0.02026 1.92182 R7 3.18487 -0.00393 0.00000 -0.02086 -0.02086 3.16400 A1 1.98192 0.00127 0.00000 0.00788 0.00781 1.98973 A2 1.98196 0.00127 0.00000 0.00790 0.00782 1.98978 A3 1.83240 -0.00156 0.00000 -0.00971 -0.00977 1.82262 A4 1.98202 0.00126 0.00000 0.00784 0.00777 1.98978 A5 1.83243 -0.00156 0.00000 -0.00968 -0.00974 1.82270 A6 1.83232 -0.00153 0.00000 -0.00949 -0.00955 1.82277 A7 1.90843 -0.00269 0.00000 -0.01672 -0.01686 1.89158 A8 1.90844 -0.00270 0.00000 -0.01674 -0.01688 1.89156 A9 1.91281 0.00268 0.00000 0.01667 0.01653 1.92933 A10 1.90849 -0.00270 0.00000 -0.01679 -0.01693 1.89156 A11 1.91280 0.00268 0.00000 0.01668 0.01653 1.92933 A12 1.91281 0.00268 0.00000 0.01667 0.01652 1.92934 D1 3.14155 0.00000 0.00000 0.00033 0.00033 -3.14130 D2 -1.04727 0.00001 0.00000 0.00037 0.00037 -1.04690 D3 1.04717 0.00000 0.00000 0.00033 0.00033 1.04749 D4 -1.04726 0.00000 0.00000 0.00028 0.00028 -1.04698 D5 1.04711 0.00000 0.00000 0.00032 0.00032 1.04743 D6 3.14154 0.00000 0.00000 0.00027 0.00027 -3.14137 D7 1.04719 0.00000 0.00000 0.00028 0.00028 1.04747 D8 3.14155 0.00000 0.00000 0.00032 0.00032 -3.14131 D9 -1.04719 0.00000 0.00000 0.00028 0.00028 -1.04692 Item Value Threshold Converged? Maximum Force 0.008777 0.000450 NO RMS Force 0.003299 0.000300 NO Maximum Displacement 0.029668 0.001800 NO RMS Displacement 0.012432 0.001200 NO Predicted change in Energy=-4.887313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.246492 0.170116 1.159073 2 1 0 -1.246572 0.918712 -0.726883 3 1 0 -1.246583 -1.088914 -0.432218 4 1 0 1.086165 -0.138020 -0.942238 5 1 0 1.086096 0.885070 0.351587 6 1 0 1.086162 -0.746952 0.590695 7 5 0 -0.945041 -0.000045 -0.000027 8 7 0 0.729277 0.000023 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029095 0.000000 3 H 2.029128 2.029135 0.000000 4 H 3.154639 2.569966 2.570221 0.000000 5 H 2.569856 2.570130 3.154735 1.649453 0.000000 6 H 2.570086 3.154694 2.570017 1.649448 1.649444 7 B 1.209686 1.209692 1.209691 2.243345 2.243341 8 N 2.296961 2.297028 2.297091 1.016981 1.016974 6 7 8 6 H 0.000000 7 B 2.243347 0.000000 8 N 1.016981 1.674318 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 1.240819 -0.586388 1.014216 2 1 0 1.240915 -0.585200 -1.014878 3 1 0 1.240998 1.171496 0.000705 4 1 0 -1.091775 0.476433 -0.824577 5 1 0 -1.091778 -0.952300 -0.000309 6 1 0 -1.091785 0.475896 0.824871 7 5 0 0.939403 0.000005 0.000002 8 7 0 -0.734915 0.000005 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3335179 17.4414322 17.4413707 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 40.4105268065 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=2651274. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246608727 A.U. after 12 cycles Convg = 0.5735D-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 -0.000149472 -0.000009291 -0.000059444 2 1 -0.000143704 -0.000049036 0.000039427 3 1 -0.000138374 0.000062140 0.000023860 4 1 0.001057280 -0.000075211 -0.000503526 5 1 0.001044692 0.000477779 0.000187941 6 1 0.001055172 -0.000400328 0.000315331 7 5 0.001249558 -0.000005063 -0.000000189 8 7 -0.003975153 -0.000000991 -0.000003399 ------------------------------------------------------------------- Cartesian Forces: Max 0.003975153 RMS 0.000947420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000848341 RMS 0.000482631 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= -5.09D-04 DEPred=-4.89D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 6.22D-02 DXNew= 5.0454D-01 1.8656D-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 0.05517 0.05517 0.06631 0.06631 Eigenvalues --- 0.13547 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16374 0.18437 0.23808 0.23810 0.23814 Eigenvalues --- 0.43129 0.43131 0.49096 RFO step: Lambda=-3.24608528D-05 EMin= 2.30000998D-03 Quartic linear search produced a step of 0.03222. Iteration 1 RMS(Cart)= 0.00217437 RMS(Int)= 0.00001189 Iteration 2 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000859 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28597 -0.00002 -0.00014 -0.00009 -0.00023 2.28575 R2 2.28599 -0.00002 -0.00014 -0.00010 -0.00024 2.28574 R3 2.28599 -0.00003 -0.00014 -0.00013 -0.00027 2.28571 R4 1.92182 0.00085 -0.00065 0.00203 0.00137 1.92319 R5 1.92180 0.00085 -0.00065 0.00202 0.00137 1.92317 R6 1.92182 0.00085 -0.00065 0.00203 0.00137 1.92319 R7 3.16400 -0.00082 -0.00067 -0.00449 -0.00516 3.15884 A1 1.98973 -0.00017 0.00025 -0.00114 -0.00089 1.98884 A2 1.98978 -0.00017 0.00025 -0.00111 -0.00087 1.98891 A3 1.82262 0.00023 -0.00031 0.00147 0.00115 1.82377 A4 1.98978 -0.00017 0.00025 -0.00112 -0.00087 1.98891 A5 1.82270 0.00021 -0.00031 0.00139 0.00108 1.82377 A6 1.82277 0.00021 -0.00031 0.00139 0.00108 1.82385 A7 1.89158 -0.00077 -0.00054 -0.00497 -0.00553 1.88605 A8 1.89156 -0.00078 -0.00054 -0.00500 -0.00556 1.88600 A9 1.92933 0.00075 0.00053 0.00483 0.00534 1.93467 A10 1.89156 -0.00077 -0.00055 -0.00495 -0.00551 1.88605 A11 1.92933 0.00074 0.00053 0.00472 0.00524 1.93457 A12 1.92934 0.00075 0.00053 0.00481 0.00532 1.93466 D1 -3.14130 0.00000 0.00001 -0.00023 -0.00022 -3.14152 D2 -1.04690 0.00000 0.00001 -0.00024 -0.00022 -1.04712 D3 1.04749 0.00000 0.00001 -0.00024 -0.00023 1.04727 D4 -1.04698 0.00000 0.00001 -0.00023 -0.00023 -1.04721 D5 1.04743 0.00000 0.00001 -0.00024 -0.00023 1.04719 D6 -3.14137 0.00000 0.00001 -0.00024 -0.00023 3.14158 D7 1.04747 0.00000 0.00001 -0.00025 -0.00024 1.04723 D8 -3.14131 0.00000 0.00001 -0.00026 -0.00025 -3.14156 D9 -1.04692 0.00000 0.00001 -0.00026 -0.00025 -1.04717 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.005445 0.001800 NO RMS Displacement 0.002174 0.001200 NO Predicted change in Energy=-1.689147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.247940 0.169954 1.158646 2 1 0 -1.247956 0.918426 -0.726502 3 1 0 -1.247976 -1.088434 -0.432141 4 1 0 1.088608 -0.137984 -0.941009 5 1 0 1.088467 0.883983 0.351001 6 1 0 1.088605 -0.745916 0.590020 7 5 0 -0.945192 -0.000045 -0.000013 8 7 0 0.726396 0.000009 -0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028298 0.000000 3 H 2.028335 2.028333 0.000000 4 H 3.156395 2.573237 2.573310 0.000000 5 H 2.573117 2.573145 3.156376 1.647333 0.000000 6 H 2.573247 3.156388 2.573274 1.647310 1.647332 7 B 1.209565 1.209563 1.209547 2.245182 2.245102 8 N 2.295507 2.295507 2.295560 1.017708 1.017698 6 7 8 6 H 0.000000 7 B 2.245171 0.000000 8 N 1.017708 1.671587 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 1.241302 -0.610883 0.999097 2 1 0 1.241303 -0.559855 -1.028559 3 1 0 1.241371 1.170674 0.029460 4 1 0 -1.095235 0.496081 -0.811444 5 1 0 -1.095122 -0.950801 -0.023893 6 1 0 -1.095220 0.454691 0.835346 7 5 0 0.938559 0.000016 0.000000 8 7 0 -0.733028 0.000002 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4434789 17.4631269 17.4630375 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 40.4215870196 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=2651274. SCF Done: E(RB3LYP) = -83.2246844858 A.U. after 7 cycles Convg = 0.3570D-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 -0.000101014 0.000002446 0.000027535 2 1 -0.000097636 0.000020601 -0.000015598 3 1 -0.000096507 -0.000027622 -0.000008105 4 1 0.000430050 -0.000047477 -0.000346374 5 1 0.000423094 0.000327927 0.000129573 6 1 0.000426213 -0.000274327 0.000215332 7 5 0.000838020 -0.000000261 -0.000007338 8 7 -0.001822220 -0.000001287 0.000004975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822220 RMS 0.000454970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000542863 RMS 0.000228536 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= -2.36D-05 DEPred=-1.69D-05 R= 1.40D+00 SS= 1.41D+00 RLast= 1.47D-02 DXNew= 5.0454D-01 4.3990D-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 0.06620 Eigenvalues --- 0.08829 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16255 0.18605 0.23808 0.23810 0.23937 Eigenvalues --- 0.43129 0.43131 0.45839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.78852234D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69287 -0.69287 Iteration 1 RMS(Cart)= 0.00122209 RMS(Int)= 0.00000754 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28575 0.00005 -0.00016 0.00041 0.00026 2.28600 R2 2.28574 0.00005 -0.00017 0.00040 0.00023 2.28598 R3 2.28571 0.00005 -0.00019 0.00043 0.00024 2.28595 R4 1.92319 0.00048 0.00095 0.00050 0.00145 1.92464 R5 1.92317 0.00048 0.00095 0.00050 0.00145 1.92462 R6 1.92319 0.00048 0.00095 0.00049 0.00144 1.92463 R7 3.15884 -0.00054 -0.00358 -0.00204 -0.00561 3.15323 A1 1.98884 -0.00010 -0.00062 -0.00030 -0.00092 1.98792 A2 1.98891 -0.00010 -0.00060 -0.00033 -0.00093 1.98798 A3 1.82377 0.00012 0.00080 0.00033 0.00113 1.82490 A4 1.98891 -0.00010 -0.00060 -0.00025 -0.00085 1.98806 A5 1.82377 0.00012 0.00075 0.00037 0.00112 1.82489 A6 1.82385 0.00012 0.00075 0.00039 0.00114 1.82499 A7 1.88605 -0.00026 -0.00383 0.00037 -0.00347 1.88258 A8 1.88600 -0.00026 -0.00385 0.00041 -0.00346 1.88254 A9 1.93467 0.00025 0.00370 -0.00038 0.00330 1.93797 A10 1.88605 -0.00026 -0.00382 0.00042 -0.00341 1.88263 A11 1.93457 0.00025 0.00363 -0.00037 0.00324 1.93781 A12 1.93466 0.00025 0.00369 -0.00039 0.00329 1.93794 D1 -3.14152 0.00000 -0.00015 0.00052 0.00037 -3.14115 D2 -1.04712 0.00000 -0.00016 0.00049 0.00033 -1.04679 D3 1.04727 0.00000 -0.00016 0.00052 0.00036 1.04763 D4 -1.04721 0.00000 -0.00016 0.00050 0.00034 -1.04686 D5 1.04719 0.00000 -0.00016 0.00047 0.00031 1.04750 D6 3.14158 0.00000 -0.00016 0.00049 0.00033 -3.14127 D7 1.04723 0.00000 -0.00017 0.00056 0.00040 1.04762 D8 -3.14156 0.00000 -0.00017 0.00053 0.00036 -3.14119 D9 -1.04717 0.00000 -0.00017 0.00056 0.00039 -1.04678 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.004248 0.001800 NO RMS Displacement 0.001222 0.001200 NO Predicted change in Energy=-5.519638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.248579 0.170083 1.158402 2 1 0 -1.248568 0.918168 -0.726481 3 1 0 -1.248622 -1.088301 -0.431887 4 1 0 1.089777 -0.137709 -0.940564 5 1 0 1.089576 0.883475 0.351000 6 1 0 1.089750 -0.745677 0.589557 7 5 0 -0.944469 -0.000049 -0.000022 8 7 0 0.724148 0.000001 -0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027910 0.000000 3 H 2.027943 2.027980 0.000000 4 H 3.157262 2.574600 2.574973 0.000000 5 H 2.574450 2.574701 3.157211 1.646497 0.000000 6 H 2.574876 3.157225 2.574630 1.646479 1.646526 7 B 1.209700 1.209686 1.209673 2.245379 2.245255 8 N 2.294012 2.293993 2.294067 1.018477 1.018464 6 7 8 6 H 0.000000 7 B 2.245353 0.000000 8 N 1.018472 1.668617 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 1.241359 -0.261058 1.141355 2 1 0 1.241323 -0.857978 -0.796713 3 1 0 1.241423 1.118966 -0.344608 4 1 0 -1.096999 0.211558 -0.926740 5 1 0 -1.096815 -0.908419 0.280158 6 1 0 -1.096951 0.696811 0.646608 7 5 0 0.937248 0.000018 -0.000018 8 7 0 -0.731369 0.000004 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4891840 17.4943368 17.4941812 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 40.4350620273 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=2651274. SCF Done: E(RB3LYP) = -83.2246898615 A.U. after 9 cycles Convg = 0.1408D-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 -0.000045545 -0.000002054 0.000015892 2 1 -0.000048170 0.000008827 -0.000012404 3 1 -0.000053914 -0.000018765 -0.000004343 4 1 -0.000032338 0.000001267 -0.000007805 5 1 -0.000018388 0.000008113 -0.000003231 6 1 -0.000032056 -0.000000192 0.000008084 7 5 0.000298100 0.000007728 0.000002423 8 7 -0.000067690 -0.000004923 0.000001384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298100 RMS 0.000065927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000150471 RMS 0.000041289 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= -5.38D-06 DEPred=-5.52D-06 R= 9.74D-01 SS= 1.41D+00 RLast= 1.06D-02 DXNew= 5.0454D-01 3.1925D-02 Trust test= 9.74D-01 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 --- 0.08232 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16308 0.18690 0.23808 0.23810 0.23858 Eigenvalues --- 0.43129 0.43131 0.44822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.18885059D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30530 -0.48851 0.18321 Iteration 1 RMS(Cart)= 0.00033134 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28600 0.00003 0.00012 0.00001 0.00014 2.28614 R2 2.28598 0.00003 0.00012 0.00002 0.00014 2.28612 R3 2.28595 0.00003 0.00012 0.00005 0.00017 2.28612 R4 1.92464 -0.00001 0.00019 -0.00017 0.00002 1.92467 R5 1.92462 0.00000 0.00019 -0.00015 0.00004 1.92466 R6 1.92463 -0.00001 0.00019 -0.00017 0.00002 1.92466 R7 3.15323 -0.00015 -0.00077 -0.00052 -0.00129 3.15194 A1 1.98792 -0.00004 -0.00012 -0.00024 -0.00036 1.98756 A2 1.98798 -0.00005 -0.00012 -0.00034 -0.00047 1.98752 A3 1.82490 0.00006 0.00013 0.00038 0.00051 1.82541 A4 1.98806 -0.00005 -0.00010 -0.00035 -0.00045 1.98761 A5 1.82489 0.00006 0.00014 0.00038 0.00053 1.82542 A6 1.82499 0.00007 0.00015 0.00041 0.00056 1.82555 A7 1.88258 0.00002 -0.00005 0.00001 -0.00003 1.88255 A8 1.88254 0.00003 -0.00004 0.00011 0.00007 1.88261 A9 1.93797 -0.00003 0.00003 -0.00009 -0.00006 1.93792 A10 1.88263 0.00002 -0.00003 0.00003 0.00000 1.88263 A11 1.93781 -0.00001 0.00003 0.00004 0.00007 1.93789 A12 1.93794 -0.00003 0.00003 -0.00009 -0.00005 1.93789 D1 -3.14115 0.00000 0.00015 -0.00069 -0.00053 3.14150 D2 -1.04679 0.00000 0.00014 -0.00071 -0.00056 -1.04735 D3 1.04763 0.00000 0.00015 -0.00070 -0.00055 1.04708 D4 -1.04686 0.00000 0.00015 -0.00062 -0.00047 -1.04733 D5 1.04750 0.00000 0.00014 -0.00064 -0.00050 1.04700 D6 -3.14127 0.00000 0.00014 -0.00063 -0.00049 3.14143 D7 1.04762 0.00000 0.00016 -0.00065 -0.00049 1.04714 D8 -3.14119 0.00000 0.00016 -0.00067 -0.00052 3.14147 D9 -1.04678 0.00000 0.00016 -0.00067 -0.00051 -1.04729 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001104 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.475561D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2097 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2097 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2097 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6686 -DE/DX = -0.0002 ! ! A1 A(1,7,2) 113.8993 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.9031 -DE/DX = -0.0001 ! ! A3 A(1,7,8) 104.5592 -DE/DX = 0.0001 ! ! A4 A(2,7,3) 113.9074 -DE/DX = -0.0001 ! ! A5 A(2,7,8) 104.5586 -DE/DX = 0.0001 ! ! A6 A(3,7,8) 104.5642 -DE/DX = 0.0001 ! ! A7 A(4,8,5) 107.8639 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8616 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0378 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.867 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0285 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.036 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0251 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9765 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0247 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9809 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0175 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0186 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0244 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0228 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9761 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.248579 0.170083 1.158402 2 1 0 -1.248568 0.918168 -0.726481 3 1 0 -1.248622 -1.088301 -0.431887 4 1 0 1.089777 -0.137709 -0.940564 5 1 0 1.089576 0.883475 0.351000 6 1 0 1.089750 -0.745677 0.589557 7 5 0 -0.944469 -0.000049 -0.000022 8 7 0 0.724148 0.000001 -0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027910 0.000000 3 H 2.027943 2.027980 0.000000 4 H 3.157262 2.574600 2.574973 0.000000 5 H 2.574450 2.574701 3.157211 1.646497 0.000000 6 H 2.574876 3.157225 2.574630 1.646479 1.646526 7 B 1.209700 1.209686 1.209673 2.245379 2.245255 8 N 2.294012 2.293993 2.294067 1.018477 1.018464 6 7 8 6 H 0.000000 7 B 2.245353 0.000000 8 N 1.018472 1.668617 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 1.241359 -0.261058 1.141355 2 1 0 1.241323 -0.857978 -0.796713 3 1 0 1.241423 1.118966 -0.344608 4 1 0 -1.096999 0.211558 -0.926740 5 1 0 -1.096815 -0.908419 0.280158 6 1 0 -1.096951 0.696811 0.646608 7 5 0 0.937248 0.000018 -0.000018 8 7 0 -0.731369 0.000004 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4891840 17.4943368 17.4941812 ********************************************************************** 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 -0.54780 -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 0.45490 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65288 0.66872 0.78880 0.80146 Alpha virt. eigenvalues -- 0.80147 0.88742 0.95673 0.95675 0.99951 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44150 1.54896 1.54897 Alpha virt. eigenvalues -- 1.66069 1.76078 1.76081 2.00533 2.08650 Alpha virt. eigenvalues -- 2.18125 2.18126 2.27050 2.27053 2.29431 Alpha virt. eigenvalues -- 2.44337 2.44341 2.44760 2.69183 2.69187 Alpha virt. eigenvalues -- 2.72486 2.90674 2.90677 3.04093 3.16380 Alpha virt. eigenvalues -- 3.21926 3.21928 3.40206 3.40209 3.63681 Alpha virt. eigenvalues -- 4.11344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766679 -0.020050 -0.020043 0.003399 -0.001438 -0.001435 2 H -0.020050 0.766680 -0.020040 -0.001438 -0.001434 0.003400 3 H -0.020043 -0.020040 0.766640 -0.001434 0.003399 -0.001437 4 H 0.003399 -0.001438 -0.001434 0.418998 -0.021363 -0.021366 5 H -0.001438 -0.001434 0.003399 -0.021363 0.418978 -0.021360 6 H -0.001435 0.003400 -0.001437 -0.021366 -0.021360 0.418993 7 B 0.417388 0.417386 0.417395 -0.017507 -0.017510 -0.017508 8 N -0.027560 -0.027563 -0.027557 0.338501 0.338508 0.338501 7 8 1 H 0.417388 -0.027560 2 H 0.417386 -0.027563 3 H 0.417395 -0.027557 4 H -0.017507 0.338501 5 H -0.017510 0.338508 6 H -0.017508 0.338501 7 B 3.581796 0.182660 8 N 0.182660 6.476253 Mulliken atomic charges: 1 1 H -0.116939 2 H -0.116940 3 H -0.116922 4 H 0.302210 5 H 0.302221 6 H 0.302213 7 B 0.035900 8 N -0.591744 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314900 8 N 0.314900 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5622 Y= 0.0000 Z= 0.0000 Tot= 5.5622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1044 YY= -15.5735 ZZ= -15.5739 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3538 YY= 0.1771 ZZ= 0.1767 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3859 YYY= -0.9922 ZZZ= -1.2428 XYY= -8.1054 XXY= 0.0005 XXZ= -0.0003 XZZ= -8.1055 YZZ= 0.9922 YYZ= 1.2431 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7188 YYYY= -34.2843 ZZZZ= -34.2843 XXXY= -0.0008 XXXZ= 0.0005 YYYX= 0.4885 YYYZ= -0.0001 ZZZX= 0.6131 ZZZY= 0.0000 XXYY= -23.5221 XXZZ= -23.5219 YYZZ= -11.4281 XXYZ= 0.0001 YYXZ= -0.6130 ZZXY= -0.4883 N-N= 4.043506202729D+01 E-N=-2.729582957301D+02 KE= 8.236778350049D+01 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\6-31G(d,p)\B1H6N1\SCAN-USER-1\21-Feb- 2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\NH3BH3 Optimisation\ \0,1\H,-1.2485789706,0.1700834157,1.1584023437\H,-1.2485678781,0.91816 80618,-0.72648147\H,-1.2486219802,-1.0883011613,-0.43188667\H,1.089777 0991,-0.1377090457,-0.9405636744\H,1.0895756155,0.8834749816,0.3509996 724\H,1.0897496395,-0.7456774654,0.5895567846\B,-0.9444691922,-0.00004 86978,-0.0000222723\N,0.724147667,0.0000009112,-0.0000067138\\Version= EM64L-G09RevC.01\State=1-A\HF=-83.2246899\RMSD=1.408e-09\RMSF=6.593e-0 5\Dipole=2.1883403,0.0000406,-0.0000022\Quadrupole=-0.2630608,0.131674 4,0.1313864,-0.0000394,-0.000067,0.0000327\PG=C01 [X(B1H6N1)]\\@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 1 minutes 4.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 15:49:56 2013.