Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1264. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Dec-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ep1612\Chemistry\Year 3\Computational Lab\Day 4\EP_NH3 Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24176 -1.17092 -0.01264 H -1.24175 0.57451 1.02036 H -1.24175 0.59641 -1.00772 H 1.09679 0.95071 0.01026 H 1.0968 -0.48424 0.8182 H 1.0968 -0.46646 -0.82846 N 0.73127 0. 0. B -0.9368 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.21 estimate D2E/DX2 ! ! R2 R(2,8) 1.21 estimate D2E/DX2 ! ! R3 R(3,8) 1.21 estimate D2E/DX2 ! ! R4 R(4,7) 1.0186 estimate D2E/DX2 ! ! R5 R(5,7) 1.0186 estimate D2E/DX2 ! ! R6 R(6,7) 1.0186 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(4,7,5) 107.8686 estimate D2E/DX2 ! ! A2 A(4,7,6) 107.8685 estimate D2E/DX2 ! ! A3 A(4,7,8) 111.0294 estimate D2E/DX2 ! ! A4 A(5,7,6) 107.8685 estimate D2E/DX2 ! ! A5 A(5,7,8) 111.0303 estimate D2E/DX2 ! ! A6 A(6,7,8) 111.0301 estimate D2E/DX2 ! ! A7 A(1,8,2) 113.8743 estimate D2E/DX2 ! ! A8 A(1,8,3) 113.8743 estimate D2E/DX2 ! ! A9 A(1,8,7) 104.5972 estimate D2E/DX2 ! ! A10 A(2,8,3) 113.874 estimate D2E/DX2 ! ! A11 A(2,8,7) 104.5968 estimate D2E/DX2 ! ! A12 A(3,8,7) 104.5969 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.9998 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 59.9996 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -60.0003 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 59.9999 estimate D2E/DX2 ! ! D6 D(5,7,8,3) 179.9995 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 60.0 estimate D2E/DX2 ! ! D8 D(6,7,8,2) -179.9998 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -60.0001 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 -1.241757 -1.170915 -0.012640 2 1 0 -1.241748 0.574513 1.020362 3 1 0 -1.241750 0.596407 -1.007721 4 1 0 1.096789 0.950708 0.010260 5 1 0 1.096802 -0.484235 0.818201 6 1 0 1.096800 -0.466463 -0.828463 7 7 0 0.731265 -0.000001 0.000000 8 5 0 -0.936799 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575001 3.157626 1.646764 0.000000 6 H 2.575008 3.157624 2.575003 1.646763 1.646760 7 N 2.294344 2.294338 2.294339 1.018607 1.018603 8 B 1.210041 1.210041 1.210041 2.244868 2.244876 6 7 8 6 H 0.000000 7 N 1.018604 0.000000 8 B 2.244875 1.668064 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 0.028639 1.187260 1.225869 2 1 0 -1.027784 -0.543933 1.249375 3 1 0 0.999820 -0.593149 1.249672 4 1 0 -0.023266 -0.965172 -1.083882 5 1 0 -0.811802 0.480396 -1.103226 6 1 0 0.834473 0.440441 -1.102985 7 7 0 -0.000133 -0.009850 -0.731199 8 5 0 0.000170 0.012621 0.936714 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4685977 17.4993006 17.4992907 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349835561 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246889729 A.U. after 12 cycles NFock= 12 Conv=0.36D-09 -V/T= 2.0104 ********************************************************************** 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 -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766713 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766715 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766715 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418971 7 N -0.027546 -0.027546 -0.027546 0.338484 0.338484 0.338484 8 B 0.417343 0.417343 0.417343 -0.017535 -0.017535 -0.017535 7 8 1 H -0.027546 0.417343 2 H -0.027546 0.417343 3 H -0.027546 0.417343 4 H 0.338484 -0.017535 5 H 0.338484 -0.017535 6 H 0.338484 -0.017535 7 N 6.475920 0.182849 8 B 0.182849 3.582089 Mulliken charges: 1 1 H -0.116957 2 H -0.116958 3 H -0.116958 4 H 0.302273 5 H 0.302273 6 H 0.302273 7 N -0.591583 8 B 0.035637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315235 8 B -0.315235 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0010 Y= -0.0750 Z= -5.5646 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5752 ZZ= -16.1081 XY= 0.0000 XZ= -0.0001 YZ= -0.0072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1776 ZZ= -0.3553 XY= 0.0000 XZ= -0.0001 YZ= -0.0072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1114 YYY= -1.9149 ZZZ= -18.3930 XYY= -0.1172 XXY= 1.4782 XXZ= -8.1294 XZZ= -0.0004 YZZ= -0.0296 YYZ= -8.0855 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2963 YYYY= -34.2673 ZZZZ= -106.7096 XXXY= -0.0013 XXXZ= -0.0636 YYYX= 0.0024 YYYZ= 0.2929 ZZZX= -0.0065 ZZZY= -0.4866 XXYY= -11.4553 XXZZ= -23.5000 YYZZ= -23.5444 XXYZ= -0.9448 YYXZ= 0.0548 ZZXY= -0.0013 N-N= 4.043498355611D+01 E-N=-2.729565356008D+02 KE= 8.236638591527D+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 0.000040835 0.000115498 0.000001278 2 1 0.000040051 -0.000056580 -0.000099981 3 1 0.000040144 -0.000058923 0.000098855 4 1 -0.000053050 -0.000100672 -0.000001134 5 1 -0.000051997 0.000049758 -0.000083853 6 1 -0.000051856 0.000048186 0.000085094 7 7 0.000057886 0.000003053 -0.000000311 8 5 -0.000022013 -0.000000321 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115498 RMS 0.000059835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122162 RMS 0.000057616 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05427 0.05427 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19630 0.23947 0.23947 0.23947 Eigenvalues --- 0.44561 0.44562 0.44562 RFO step: Lambda=-3.29880774D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029711 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R2 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R3 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R4 1.92489 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R5 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92464 R6 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92464 R7 3.15218 -0.00010 0.00000 -0.00050 -0.00050 3.15168 A1 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A2 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A3 1.93783 -0.00001 0.00000 -0.00007 -0.00007 1.93775 A4 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A5 1.93784 -0.00001 0.00000 -0.00008 -0.00008 1.93777 A6 1.93784 -0.00001 0.00000 -0.00008 -0.00008 1.93777 A7 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A8 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A9 1.82557 -0.00001 0.00000 -0.00009 -0.00009 1.82548 A10 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A11 1.82556 -0.00001 0.00000 -0.00008 -0.00008 1.82547 A12 1.82556 -0.00001 0.00000 -0.00009 -0.00009 1.82547 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D3 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D4 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D5 1.04720 0.00000 0.00000 0.00001 0.00001 1.04720 D6 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D7 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D8 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D9 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 Item Value Threshold Converged? Maximum Force 0.000122 0.000015 NO RMS Force 0.000058 0.000010 NO Maximum Displacement 0.000546 0.000060 NO RMS Displacement 0.000297 0.000040 NO Predicted change in Energy=-1.649404D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241468 -1.170680 -0.012633 2 1 0 -1.241466 0.574402 1.020158 3 1 0 -1.241467 0.596284 -1.007523 4 1 0 1.096518 0.950610 0.010264 5 1 0 1.096528 -0.484192 0.818118 6 1 0 1.096528 -0.466412 -0.828384 7 7 0 0.731113 0.000000 0.000000 8 5 0 -0.936684 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027799 0.000000 3 H 2.027799 2.027799 0.000000 4 H 3.156988 2.574410 2.574416 0.000000 5 H 2.574420 2.574424 3.156995 1.646598 0.000000 6 H 2.574426 3.156995 2.574419 1.646597 1.646598 7 N 2.293845 2.293846 2.293846 1.018473 1.018473 8 B 1.209771 1.209773 1.209773 2.244477 2.244485 6 7 8 6 H 0.000000 7 N 1.018473 0.000000 8 B 2.244485 1.667797 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 1.241441 0.299412 -1.131816 2 1 0 1.241441 0.830476 0.825207 3 1 0 1.241442 -1.129888 0.306610 4 1 0 -1.096543 -0.243120 0.919053 5 1 0 -1.096554 0.917480 -0.248976 6 1 0 -1.096555 -0.674363 -0.670070 7 7 0 -0.731138 0.000000 0.000000 8 5 0 0.936659 0.000000 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4920898 17.5056915 17.5056907 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4419200258 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ep1612\Chemistry\Year 3\Computational Lab\Day 4\EP_NH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.568389 0.420742 -0.562569 0.428283 Ang= 110.72 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890759 A.U. after 7 cycles NFock= 7 Conv=0.27D-09 -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 -0.000007271 0.000003333 -0.000000106 2 1 -0.000006838 -0.000002121 -0.000003650 3 1 -0.000006920 -0.000002191 0.000003367 4 1 -0.000005154 0.000000511 0.000000140 5 1 -0.000005665 -0.000000078 0.000000450 6 1 -0.000005788 -0.000000183 -0.000000218 7 7 0.000003916 0.000000206 -0.000000289 8 5 0.000033721 0.000000523 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033721 RMS 0.000007741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012691 RMS 0.000005685 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.03D-07 DEPred=-1.65D-07 R= 6.24D-01 Trust test= 6.24D-01 RLast= 1.14D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.05427 0.05427 0.06603 0.06603 Eigenvalues --- 0.15498 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16259 0.19128 0.23942 0.23947 0.24309 Eigenvalues --- 0.44556 0.44562 0.44632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.25695818D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02577 -0.02577 Iteration 1 RMS(Cart)= 0.00003224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28614 0.00000 -0.00001 0.00000 -0.00001 2.28612 R2 2.28614 0.00000 -0.00001 -0.00001 -0.00002 2.28612 R3 2.28614 0.00000 -0.00001 0.00000 -0.00002 2.28612 R4 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92463 R5 1.92464 0.00000 -0.00001 0.00000 -0.00001 1.92463 R6 1.92464 0.00000 -0.00001 0.00000 -0.00001 1.92463 R7 3.15168 -0.00001 -0.00001 -0.00006 -0.00007 3.15161 A1 1.88274 0.00000 0.00000 0.00003 0.00003 1.88278 A2 1.88274 0.00001 0.00000 0.00003 0.00003 1.88278 A3 1.93775 0.00000 0.00000 -0.00003 -0.00003 1.93773 A4 1.88274 0.00001 0.00000 0.00003 0.00003 1.88278 A5 1.93777 -0.00001 0.00000 -0.00003 -0.00003 1.93773 A6 1.93777 -0.00001 0.00000 -0.00003 -0.00003 1.93773 A7 1.98755 -0.00001 0.00000 -0.00006 -0.00005 1.98750 A8 1.98755 -0.00001 0.00000 -0.00006 -0.00006 1.98749 A9 1.82548 0.00001 0.00000 0.00007 0.00007 1.82554 A10 1.98755 -0.00001 0.00000 -0.00006 -0.00005 1.98750 A11 1.82547 0.00001 0.00000 0.00007 0.00007 1.82554 A12 1.82547 0.00001 0.00000 0.00007 0.00007 1.82554 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D2 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04719 0.00000 0.00000 -0.00001 -0.00001 -1.04720 D5 1.04720 0.00000 0.00000 -0.00001 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D8 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D9 -1.04719 0.00000 0.00000 -0.00001 -0.00001 -1.04719 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000115 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-2.846314D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241486 -1.170652 -0.012635 2 1 0 -1.241481 0.574385 1.020133 3 1 0 -1.241484 0.596270 -1.007497 4 1 0 1.096510 0.950619 0.010262 5 1 0 1.096516 -0.484193 0.818126 6 1 0 1.096516 -0.466418 -0.828390 7 7 0 0.731134 0.000001 -0.000001 8 5 0 -0.936624 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027749 0.000000 3 H 2.027748 2.027748 0.000000 4 H 3.156982 2.574412 2.574415 0.000000 5 H 2.574421 2.574418 3.156983 1.646611 0.000000 6 H 2.574422 3.156982 2.574417 1.646612 1.646612 7 N 2.293865 2.293862 2.293862 1.018469 1.018469 8 B 1.209763 1.209763 1.209763 2.244418 2.244422 6 7 8 6 H 0.000000 7 N 1.018469 0.000000 8 B 2.244422 1.667758 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 1.241481 -0.801344 -0.853484 2 1 0 1.241477 1.139812 -0.267241 3 1 0 1.241478 -0.338467 1.120726 4 1 0 -1.096516 0.650725 0.693063 5 1 0 -1.096521 0.274848 -0.910074 6 1 0 -1.096521 -0.925571 0.217013 7 7 0 -0.731139 0.000000 0.000000 8 5 0 0.936619 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4938209 17.5061889 17.5061869 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4423502734 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ep1612\Chemistry\Year 3\Computational Lab\Day 4\EP_NH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.874565 0.484907 0.000001 0.000000 Ang= 58.01 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890683 A.U. after 6 cycles NFock= 6 Conv=0.35D-09 -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 -0.000002089 -0.000001961 -0.000000053 2 1 -0.000002271 0.000001102 0.000001925 3 1 -0.000002295 0.000001124 -0.000001538 4 1 -0.000001278 0.000001201 -0.000000150 5 1 -0.000001440 -0.000000889 0.000001011 6 1 -0.000001329 -0.000000800 -0.000001460 7 7 -0.000005172 0.000000385 0.000000562 8 5 0.000015874 -0.000000162 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015874 RMS 0.000003640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009220 RMS 0.000002301 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 7.52D-09 DEPred=-2.85D-09 R=-2.64D+00 Trust test=-2.64D+00 RLast= 1.90D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00230 0.05425 0.05428 0.06603 0.06603 Eigenvalues --- 0.10061 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16160 0.19844 0.23946 0.23953 0.26001 Eigenvalues --- 0.44561 0.44566 0.45220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.23254000D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.41561 -0.42239 0.00678 Iteration 1 RMS(Cart)= 0.00001972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R2 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R3 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15161 -0.00001 -0.00003 -0.00005 -0.00008 3.15153 A1 1.88278 0.00000 0.00001 0.00001 0.00002 1.88280 A2 1.88278 0.00000 0.00001 0.00000 0.00002 1.88279 A3 1.93773 0.00000 -0.00001 0.00000 -0.00002 1.93771 A4 1.88278 0.00000 0.00001 0.00000 0.00002 1.88279 A5 1.93773 0.00000 -0.00001 -0.00001 -0.00002 1.93771 A6 1.93773 0.00000 -0.00001 -0.00001 -0.00002 1.93771 A7 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98748 A8 1.98749 0.00000 -0.00002 0.00000 -0.00002 1.98747 A9 1.82554 0.00000 0.00003 -0.00001 0.00002 1.82557 A10 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98747 A11 1.82554 0.00000 0.00003 0.00000 0.00003 1.82557 A12 1.82554 0.00000 0.00003 0.00000 0.00003 1.82557 D1 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D2 -1.04719 0.00000 0.00000 0.00000 -0.00001 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 -0.00001 1.04719 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 -0.00001 1.04719 D8 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D9 -1.04719 0.00000 0.00000 0.00000 -0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000074 0.000060 NO RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-6.318214D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241475 -1.170648 -0.012638 2 1 0 -1.241476 0.574382 1.020131 3 1 0 -1.241478 0.596270 -1.007492 4 1 0 1.096493 0.950625 0.010259 5 1 0 1.096496 -0.484195 0.818133 6 1 0 1.096495 -0.466424 -0.828394 7 7 0 0.731132 0.000002 0.000000 8 5 0 -0.936584 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027743 0.000000 3 H 2.027741 2.027741 0.000000 4 H 3.156964 2.574393 2.574392 0.000000 5 H 2.574395 2.574393 3.156966 1.646623 0.000000 6 H 2.574392 3.156965 2.574395 1.646622 1.646622 7 N 2.293853 2.293853 2.293854 1.018469 1.018469 8 B 1.209768 1.209768 1.209768 2.244370 2.244371 6 7 8 6 H 0.000000 7 N 1.018469 0.000000 8 B 2.244371 1.667716 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 1.241479 -1.128210 -0.312605 2 1 0 1.241479 0.834830 -0.820756 3 1 0 1.241481 0.293381 1.133360 4 1 0 -1.096490 0.916159 0.253854 5 1 0 -1.096492 -0.238237 -0.920343 6 1 0 -1.096492 -0.677922 0.666491 7 7 0 -0.731129 0.000000 0.000000 8 5 0 0.936587 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936868 17.5068060 17.5068034 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427119026 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ep1612\Chemistry\Year 3\Computational Lab\Day 4\EP_NH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.962886 0.269908 0.000000 0.000000 Ang= 31.32 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890794 A.U. after 6 cycles NFock= 6 Conv=0.32D-09 -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 -0.000000530 -0.000001144 -0.000000074 2 1 -0.000000382 0.000000312 0.000000827 3 1 -0.000000362 0.000000541 -0.000001214 4 1 0.000000887 0.000000259 0.000000296 5 1 0.000000809 -0.000000005 0.000000353 6 1 0.000000607 0.000000028 0.000000153 7 7 -0.000004393 -0.000000159 -0.000000814 8 5 0.000003364 0.000000169 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004393 RMS 0.000001260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002089 RMS 0.000000654 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.11D-08 DEPred=-6.32D-10 R= 1.76D+01 Trust test= 1.76D+01 RLast= 1.10D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00230 0.05422 0.05437 0.06597 0.06602 Eigenvalues --- 0.09085 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16637 0.20799 0.23943 0.23971 0.24218 Eigenvalues --- 0.44511 0.44563 0.44603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.85118530D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.21346 -0.26835 0.05128 0.00360 Iteration 1 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00000 0.00000 0.00001 2.28614 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R3 2.28613 0.00000 0.00000 0.00000 0.00001 2.28614 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15153 0.00000 -0.00001 -0.00001 -0.00002 3.15151 A1 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93771 0.00000 0.00000 0.00001 0.00000 1.93771 A4 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A5 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A6 1.93771 0.00000 0.00000 0.00001 0.00000 1.93771 A7 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A9 1.82557 0.00000 0.00000 0.00000 0.00001 1.82557 A10 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04719 0.00000 0.00000 0.00001 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000011 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-3.593264D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,8) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,8) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,7) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(4,7,5) 107.8763 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8761 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0226 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.8762 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0227 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0227 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.874 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.8739 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.5974 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.8738 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.5973 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.5974 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 179.9997 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0002 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 59.9998 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0001 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 59.9999 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 179.9999 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 59.9998 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 179.9999 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241475 -1.170648 -0.012638 2 1 0 -1.241476 0.574382 1.020131 3 1 0 -1.241478 0.596270 -1.007492 4 1 0 1.096493 0.950625 0.010259 5 1 0 1.096496 -0.484195 0.818133 6 1 0 1.096495 -0.466424 -0.828394 7 7 0 0.731132 0.000002 0.000000 8 5 0 -0.936584 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027743 0.000000 3 H 2.027741 2.027741 0.000000 4 H 3.156964 2.574393 2.574392 0.000000 5 H 2.574395 2.574393 3.156966 1.646623 0.000000 6 H 2.574392 3.156965 2.574395 1.646622 1.646622 7 N 2.293853 2.293853 2.293854 1.018469 1.018469 8 B 1.209768 1.209768 1.209768 2.244370 2.244371 6 7 8 6 H 0.000000 7 N 1.018469 0.000000 8 B 2.244371 1.667716 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 1.241479 -1.128210 -0.312605 2 1 0 1.241479 0.834830 -0.820756 3 1 0 1.241481 0.293381 1.133360 4 1 0 -1.096490 0.916159 0.253854 5 1 0 -1.096492 -0.238237 -0.920343 6 1 0 -1.096492 -0.677922 0.666491 7 7 0 -0.731129 0.000000 0.000000 8 5 0 0.936587 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936868 17.5068060 17.5068034 ********************************************************************** 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 -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78883 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04080 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766685 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766685 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766685 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418938 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418938 -0.021357 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021357 0.418939 7 N -0.027571 -0.027571 -0.027571 0.338533 0.338533 0.338533 8 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 7 8 1 H -0.027571 0.417381 2 H -0.027571 0.417381 3 H -0.027571 0.417381 4 H 0.338533 -0.017553 5 H 0.338533 -0.017553 6 H 0.338533 -0.017553 7 N 6.475572 0.182973 8 B 0.182973 3.582089 Mulliken charges: 1 1 H -0.116949 2 H -0.116949 3 H -0.116949 4 H 0.302274 5 H 0.302274 6 H 0.302274 7 N -0.591431 8 B 0.035455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315391 8 B -0.315391 Electronic spatial extent (au): = 117.9164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= 0.0000 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1086 YY= -15.5735 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3567 YY= 0.1784 ZZ= 0.1784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3851 YYY= 1.0963 ZZZ= -1.1537 XYY= -8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1062 YZZ= -1.0963 YYZ= 1.1537 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6766 YYYY= -34.2846 ZZZZ= -34.2846 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.5399 YYYZ= 0.0000 ZZZX= 0.5681 ZZZY= 0.0000 XXYY= -23.5140 XXZZ= -23.5140 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= -0.5681 ZZXY= 0.5399 N-N= 4.044271190257D+01 E-N=-2.729731642653D+02 KE= 8.236809207549D+01 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|EP1612|12 -Dec-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine scf=conver=9||NH3BH3 Optimisation||0,1|H,-1.2414753929,- 1.1706483952,-0.0126378138|H,-1.2414758243,0.5743821312,1.020131102|H, -1.2414780123,0.5962698991,-1.0074922035|H,1.096493128,0.9506250368,0. 0102586029|H,1.0964957419,-0.4841948777,0.8181327648|H,1.0964948875,-0 .4664236917,-0.8283937862|N,0.7311318117,0.0000019688,0.0000000638|B,- 0.9365843396,0.0000009285,0.00000027||Version=EM64W-G09RevD.01|State=1 -A|HF=-83.2246891|RMSD=3.189e-010|RMSF=1.260e-006|Dipole=2.189281,0.00 00012,-0.0000018|Quadrupole=-0.2652144,0.1326088,0.1326056,-0.000002,- 0.0000002,-0.0000027|PG=C01 [X(B1H6N1)]||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 12 14:28:57 2014.