Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4872. 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 14-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ms3412\Desktop\3rd year comp lab\COMP LAB 14th NOV\MS_ nh3bh3_opt.chk 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 0.35898 -1.69277 0. H 0.35876 -3.26005 -0.90492 H 0.3587 -3.26009 0.90486 H 2.64985 -3.78238 0.00006 H 2.64937 -2.21516 -0.90498 H 2.64939 -2.21508 0.90492 B 0.7541 -2.7377 0. N 2.25435 -2.7377 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1171 estimate D2E/DX2 ! ! R2 R(2,7) 1.1171 estimate D2E/DX2 ! ! R3 R(3,7) 1.1171 estimate D2E/DX2 ! ! R4 R(4,8) 1.117 estimate D2E/DX2 ! ! R5 R(5,8) 1.1172 estimate D2E/DX2 ! ! R6 R(6,8) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5002 estimate D2E/DX2 ! ! A1 A(1,7,2) 108.191 estimate D2E/DX2 ! ! A2 A(1,7,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,7,8) 110.7128 estimate D2E/DX2 ! ! A4 A(2,7,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,7,8) 110.7248 estimate D2E/DX2 ! ! A6 A(3,7,8) 110.7282 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.1971 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.1957 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.7359 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.1987 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.7071 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.7081 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9967 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9975 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.992 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0088 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.997 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9866 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9984 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9958 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.358984 -1.692774 0.000000 2 1 0 0.358762 -3.260047 -0.904922 3 1 0 0.358703 -3.260092 0.904863 4 1 0 2.649848 -3.782384 0.000060 5 1 0 2.649370 -2.215163 -0.904978 6 1 0 2.649388 -2.215081 0.904921 7 5 0 0.754098 -2.737705 0.000000 8 7 0 2.254348 -2.737705 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 H 3.100730 2.518115 2.518095 0.000000 5 H 2.517488 2.517671 3.100735 1.809772 0.000000 6 H 2.517466 3.100718 2.517794 1.809755 1.809899 7 B 1.117137 1.117146 1.117140 2.164537 2.164276 8 N 2.164321 2.164479 2.164517 1.117038 1.117174 6 7 8 6 H 0.000000 7 B 2.164288 0.000000 8 N 1.117173 1.500250 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 -1.228567 0.077245 1.042038 2 1 0 -1.228798 0.863817 -0.587849 3 1 0 -1.228850 -0.941018 -0.454091 4 1 0 1.062290 -0.077299 -1.041858 5 1 0 1.061814 0.941132 0.454162 6 1 0 1.061839 -0.863808 0.588055 7 5 0 -0.833457 -0.000009 -0.000035 8 7 0 0.666793 -0.000004 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501021 20.0983637 20.0980561 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 41.7274035041 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= 5.69D-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) = -83.1836791096 A.U. after 12 cycles NFock= 12 Conv=0.45D-09 -V/T= 2.0093 ********************************************************************** 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 -- -14.43761 -6.62437 -0.92391 -0.52664 -0.52662 Alpha occ. eigenvalues -- -0.51883 -0.36534 -0.25519 -0.25519 Alpha virt. eigenvalues -- -0.00031 0.06731 0.06734 0.23255 0.24782 Alpha virt. eigenvalues -- 0.24784 0.29801 0.45129 0.45130 0.49986 Alpha virt. eigenvalues -- 0.67091 0.69324 0.69327 0.73653 0.75662 Alpha virt. eigenvalues -- 0.75666 0.86744 0.97677 0.97679 1.13699 Alpha virt. eigenvalues -- 1.20112 1.20118 1.43830 1.58541 1.58546 Alpha virt. eigenvalues -- 1.78205 1.94185 1.94188 1.95620 2.01270 Alpha virt. eigenvalues -- 2.01280 2.12761 2.25398 2.25402 2.34314 Alpha virt. eigenvalues -- 2.45719 2.45721 2.57989 2.68576 2.73388 Alpha virt. eigenvalues -- 2.73400 2.87488 2.87492 2.94161 3.25557 Alpha virt. eigenvalues -- 3.25570 3.28269 3.48937 3.48940 3.63271 Alpha virt. eigenvalues -- 4.07178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.748088 -0.017996 -0.017994 0.005360 -0.003240 -0.003242 2 H -0.017996 0.748025 -0.017982 -0.003235 -0.003238 0.005358 3 H -0.017994 -0.017982 0.748006 -0.003236 0.005358 -0.003236 4 H 0.005360 -0.003235 -0.003236 0.454180 -0.021390 -0.021391 5 H -0.003240 -0.003238 0.005358 -0.021390 0.454182 -0.021379 6 H -0.003242 0.005358 -0.003236 -0.021391 -0.021379 0.454191 7 B 0.422627 0.422634 0.422636 -0.033097 -0.033125 -0.033124 8 N -0.028921 -0.028910 -0.028905 0.321677 0.321685 0.321681 7 8 1 H 0.422627 -0.028921 2 H 0.422634 -0.028910 3 H 0.422636 -0.028905 4 H -0.033097 0.321677 5 H -0.033125 0.321685 6 H -0.033124 0.321681 7 B 3.638200 0.250717 8 N 0.250717 6.402948 Mulliken charges: 1 1 H -0.104681 2 H -0.104655 3 H -0.104647 4 H 0.301133 5 H 0.301147 6 H 0.301142 7 B -0.057467 8 N -0.531971 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.371450 8 N 0.371450 Electronic spatial extent (au): = 109.4370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6586 Y= 0.0000 Z= 0.0004 Tot= 5.6586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1935 YY= -14.9498 ZZ= -14.9504 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8289 YY= 0.4148 ZZ= 0.4141 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6007 YYY= 0.4288 ZZZ= -1.8972 XYY= 7.5297 XXY= -0.0002 XXZ= -0.0011 XZZ= 7.5299 YZZ= -0.4287 YYZ= 1.8987 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.6001 YYYY= -31.3543 ZZZZ= -31.3548 XXXY= -0.0004 XXXZ= -0.0035 YYYX= 0.2667 YYYZ= 0.0002 ZZZX= -1.1799 ZZZY= -0.0001 XXYY= -20.6875 XXZZ= -20.6858 YYZZ= -10.4509 XXYZ= 0.0002 YYXZ= 1.1798 ZZXY= -0.2666 N-N= 4.172740350406D+01 E-N=-2.756666904146D+02 KE= 8.241610979000D+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 -0.011209716 0.052307161 0.000000965 2 1 -0.011209173 -0.026148206 -0.045294625 3 1 -0.011209831 -0.026150784 0.045295976 4 1 -0.015274854 0.058001710 -0.000005268 5 1 -0.015247368 -0.029036491 0.050294844 6 1 -0.015248144 -0.029039150 -0.050290146 7 5 -0.017056518 -0.000016396 -0.000005083 8 7 0.096455604 0.000082157 0.000003336 ------------------------------------------------------------------- Cartesian Forces: Max 0.096455604 RMS 0.034752762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059714614 RMS 0.028228537 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 --- 0.00895 0.05926 0.05926 0.05928 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31852 0.31855 0.31856 Eigenvalues --- 0.31856 0.31866 0.32351 RFO step: Lambda=-6.00956528D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.06059863 RMS(Int)= 0.00110077 Iteration 2 RMS(Cart)= 0.00155213 RMS(Int)= 0.00020309 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 0.05289 0.00000 0.10341 0.10341 2.21450 R2 2.11110 0.05288 0.00000 0.10340 0.10340 2.21450 R3 2.11109 0.05288 0.00000 0.10340 0.10340 2.21449 R4 2.11090 -0.05965 0.00000 -0.11660 -0.11660 1.99430 R5 2.11115 -0.05971 0.00000 -0.11676 -0.11676 1.99439 R6 2.11115 -0.05971 0.00000 -0.11676 -0.11676 1.99439 R7 2.83506 0.05069 0.00000 0.09782 0.09782 2.93288 A1 1.88829 0.00846 0.00000 0.02845 0.02807 1.91636 A2 1.88831 0.00846 0.00000 0.02845 0.02807 1.91638 A3 1.93230 -0.00808 0.00000 -0.02718 -0.02756 1.90474 A4 1.88832 0.00846 0.00000 0.02846 0.02808 1.91640 A5 1.93251 -0.00810 0.00000 -0.02724 -0.02762 1.90489 A6 1.93257 -0.00810 0.00000 -0.02726 -0.02765 1.90493 A7 1.88840 -0.00660 0.00000 -0.02221 -0.02242 1.86598 A8 1.88837 -0.00660 0.00000 -0.02221 -0.02241 1.86596 A9 1.93271 0.00630 0.00000 0.02117 0.02095 1.95366 A10 1.88842 -0.00662 0.00000 -0.02225 -0.02245 1.86597 A11 1.93220 0.00634 0.00000 0.02131 0.02109 1.95329 A12 1.93222 0.00634 0.00000 0.02131 0.02109 1.95331 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04715 0.00000 0.00000 -0.00002 -0.00002 -1.04717 D3 1.04706 0.00000 0.00000 0.00000 0.00000 1.04706 D4 -1.04735 0.00000 0.00000 0.00002 0.00002 -1.04733 D5 1.04715 0.00000 0.00000 0.00001 0.00001 1.04716 D6 3.14136 0.00000 0.00000 0.00003 0.00003 3.14139 D7 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D8 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D9 -1.04731 0.00000 0.00000 0.00000 0.00000 -1.04731 Item Value Threshold Converged? Maximum Force 0.059715 0.000015 NO RMS Force 0.028229 0.000010 NO Maximum Displacement 0.124330 0.000060 NO RMS Displacement 0.060118 0.000040 NO Predicted change in Energy=-3.072579D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.340387 -1.630572 0.000000 2 1 0 0.340246 -3.291156 -0.958796 3 1 0 0.340201 -3.291201 0.958736 4 1 0 2.670783 -3.716591 0.000054 5 1 0 2.670426 -2.248076 -0.847921 6 1 0 2.670438 -2.247997 0.847875 7 5 0 0.724505 -2.737690 -0.000005 8 7 0 2.276519 -2.737668 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.917506 0.000000 3 H 1.917516 1.917533 0.000000 4 H 3.127654 2.555737 2.555707 0.000000 5 H 2.555262 2.555397 3.127631 1.695760 0.000000 6 H 2.555238 3.127625 2.555498 1.695750 1.695796 7 B 1.171861 1.171862 1.171857 2.178588 2.178370 8 N 2.230307 2.230425 2.230448 1.055336 1.055385 6 7 8 6 H 0.000000 7 B 2.178383 0.000000 8 N 1.055386 1.552014 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 -1.247963 0.143212 1.097799 2 1 0 -1.248139 0.879124 -0.672869 3 1 0 -1.248171 -1.022301 -0.424846 4 1 0 1.082397 -0.126697 -0.970725 5 1 0 1.082060 0.904132 0.375748 6 1 0 1.082083 -0.777403 0.595209 7 5 0 -0.863864 -0.000007 -0.000023 8 7 0 0.688150 -0.000004 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5287324 19.1468912 19.1467778 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 41.3771625651 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= 7.05D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ms3412\Desktop\3rd year comp lab\COMP LAB 14th NOV\MS_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999612 0.027862 -0.000004 -0.000001 Ang= 3.19 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -83.2156699442 A.U. after 11 cycles NFock= 11 Conv=0.36D-09 -V/T= 2.0098 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 -0.000945187 0.020430666 0.000000847 2 1 -0.000941944 -0.010215176 -0.017691672 3 1 -0.000941919 -0.010215791 0.017693396 4 1 -0.008843316 0.024558948 -0.000002224 5 1 -0.008832358 -0.012300033 0.021303349 6 1 -0.008833372 -0.012301725 -0.021301766 7 5 -0.025101598 -0.000005632 -0.000004052 8 7 0.054439694 0.000048744 0.000002121 ------------------------------------------------------------------- Cartesian Forces: Max 0.054439694 RMS 0.016951184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027930648 RMS 0.012298324 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05714 0.05716 0.06207 0.06208 Eigenvalues --- 0.15282 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16275 0.28456 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31993 0.34155 RFO step: Lambda=-1.86702792D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70805. Iteration 1 RMS(Cart)= 0.04358317 RMS(Int)= 0.00175097 Iteration 2 RMS(Cart)= 0.00177656 RMS(Int)= 0.00085227 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00085226 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21450 0.01961 0.07322 -0.01246 0.06076 2.27526 R2 2.21450 0.01961 0.07321 -0.01246 0.06075 2.27525 R3 2.21449 0.01961 0.07321 -0.01246 0.06076 2.27524 R4 1.99430 -0.02608 -0.08256 -0.00708 -0.08964 1.90466 R5 1.99439 -0.02612 -0.08268 -0.00712 -0.08980 1.90459 R6 1.99439 -0.02612 -0.08267 -0.00713 -0.08980 1.90459 R7 2.93288 0.02793 0.06926 0.03626 0.10552 3.03840 A1 1.91636 0.00643 0.01987 0.03069 0.04861 1.96496 A2 1.91638 0.00643 0.01987 0.03068 0.04859 1.96497 A3 1.90474 -0.00650 -0.01952 -0.03104 -0.05225 1.85249 A4 1.91640 0.00643 0.01988 0.03067 0.04859 1.96499 A5 1.90489 -0.00651 -0.01956 -0.03107 -0.05233 1.85256 A6 1.90493 -0.00652 -0.01957 -0.03108 -0.05236 1.85257 A7 1.86598 -0.00097 -0.01587 0.02009 0.00407 1.87005 A8 1.86596 -0.00097 -0.01587 0.02009 0.00408 1.87004 A9 1.95366 0.00088 0.01484 -0.01857 -0.00389 1.94977 A10 1.86597 -0.00098 -0.01590 0.02010 0.00406 1.87003 A11 1.95329 0.00091 0.01493 -0.01846 -0.00369 1.94961 A12 1.95331 0.00091 0.01493 -0.01847 -0.00369 1.94962 D1 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04717 0.00000 -0.00001 -0.00003 -0.00004 -1.04721 D3 1.04706 0.00000 0.00000 0.00004 0.00004 1.04710 D4 -1.04733 0.00000 0.00002 0.00003 0.00004 -1.04728 D5 1.04716 0.00000 0.00001 0.00000 0.00000 1.04716 D6 3.14139 0.00000 0.00002 0.00007 0.00009 3.14147 D7 1.04716 0.00000 0.00000 -0.00001 -0.00001 1.04715 D8 -3.14154 0.00000 -0.00001 -0.00004 -0.00005 -3.14159 D9 -1.04731 0.00000 0.00000 0.00003 0.00003 -1.04728 Item Value Threshold Converged? Maximum Force 0.027931 0.000015 NO RMS Force 0.012298 0.000010 NO Maximum Displacement 0.093458 0.000060 NO RMS Displacement 0.043718 0.000040 NO Predicted change in Energy=-8.223968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.351272 -1.581116 -0.000002 2 1 0 0.351249 -3.315901 -1.001622 3 1 0 0.351225 -3.315935 1.001567 4 1 0 2.666767 -3.673990 0.000047 5 1 0 2.666572 -2.269398 -0.810954 6 1 0 2.666566 -2.269332 0.810920 7 5 0 0.686001 -2.737664 -0.000013 8 7 0 2.293853 -2.737615 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.003179 0.000000 3 H 2.003182 2.003190 0.000000 4 H 3.121160 2.548174 2.548134 0.000000 5 H 2.547938 2.547988 3.121106 1.621913 0.000000 6 H 2.547905 3.121107 2.548044 1.621907 1.621874 7 B 1.204013 1.204009 1.204008 2.190923 2.190789 8 N 2.260776 2.260835 2.260839 1.007901 1.007866 6 7 8 6 H 0.000000 7 B 2.190795 0.000000 8 N 1.007866 1.607852 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 -1.234286 1.140643 0.191135 2 1 0 -1.234367 -0.404774 -1.083389 3 1 0 -1.234372 -0.735835 0.892255 4 1 0 1.081151 -0.923526 -0.154698 5 1 0 1.080987 0.595774 -0.722438 6 1 0 1.080996 0.327823 0.877148 7 5 0 -0.899589 -0.000012 -0.000001 8 7 0 0.708263 -0.000007 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4828894 18.4344498 18.4344118 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 41.2022884265 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= 7.88D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ms3412\Desktop\3rd year comp lab\COMP LAB 14th NOV\MS_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.803571 0.595209 -0.000002 0.000001 Ang= 73.06 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -83.2234684284 A.U. after 11 cycles NFock= 11 Conv=0.39D-09 -V/T= 2.0090 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 0.000302580 0.003457463 0.000000377 2 1 0.000303943 -0.001729668 -0.002994569 3 1 0.000304089 -0.001729770 0.002995101 4 1 0.002669155 -0.009961603 -0.000000515 5 1 0.002684215 0.004993272 -0.008652097 6 1 0.002683474 0.004994342 0.008651413 7 5 -0.014307076 -0.000000294 -0.000001099 8 7 0.005359622 -0.000023742 0.000001389 ------------------------------------------------------------------- Cartesian Forces: Max 0.014307076 RMS 0.004957809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013396465 RMS 0.004424352 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.80D-03 DEPred=-8.22D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4553D-01 Trust test= 9.48D-01 RLast= 2.49D-01 DXMaxT set to 7.46D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05752 0.05753 0.06735 0.06735 Eigenvalues --- 0.13995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16296 0.25170 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32662 0.45665 RFO step: Lambda=-1.64597696D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01614. Iteration 1 RMS(Cart)= 0.01458079 RMS(Int)= 0.00014351 Iteration 2 RMS(Cart)= 0.00018101 RMS(Int)= 0.00005213 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27526 0.00324 -0.00098 0.01926 0.01827 2.29353 R2 2.27525 0.00324 -0.00098 0.01926 0.01827 2.29352 R3 2.27524 0.00324 -0.00098 0.01926 0.01828 2.29352 R4 1.90466 0.01024 0.00145 0.01897 0.02042 1.92507 R5 1.90459 0.01027 0.00145 0.01906 0.02051 1.92510 R6 1.90459 0.01027 0.00145 0.01906 0.02051 1.92510 R7 3.03840 0.01340 -0.00170 0.05241 0.05071 3.08911 A1 1.96496 0.00141 -0.00078 0.01329 0.01238 1.97735 A2 1.96497 0.00141 -0.00078 0.01328 0.01238 1.97735 A3 1.85249 -0.00162 0.00084 -0.01528 -0.01454 1.83795 A4 1.96499 0.00141 -0.00078 0.01328 0.01237 1.97736 A5 1.85256 -0.00163 0.00084 -0.01532 -0.01457 1.83799 A6 1.85257 -0.00163 0.00085 -0.01533 -0.01458 1.83799 A7 1.87005 0.00114 -0.00007 0.00591 0.00583 1.87588 A8 1.87004 0.00114 -0.00007 0.00592 0.00584 1.87588 A9 1.94977 -0.00106 0.00006 -0.00554 -0.00550 1.94427 A10 1.87003 0.00114 -0.00007 0.00592 0.00585 1.87588 A11 1.94961 -0.00105 0.00006 -0.00545 -0.00541 1.94420 A12 1.94962 -0.00106 0.00006 -0.00546 -0.00541 1.94421 D1 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D2 -1.04721 0.00000 0.00000 -0.00002 -0.00002 -1.04723 D3 1.04710 0.00000 0.00000 0.00003 0.00003 1.04713 D4 -1.04728 0.00000 0.00000 0.00002 0.00002 -1.04726 D5 1.04716 0.00000 0.00000 -0.00001 -0.00001 1.04715 D6 3.14147 0.00000 0.00000 0.00004 0.00004 3.14152 D7 1.04715 0.00000 0.00000 0.00000 0.00000 1.04716 D8 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D9 -1.04728 0.00000 0.00000 0.00002 0.00002 -1.04726 Item Value Threshold Converged? Maximum Force 0.013396 0.000015 NO RMS Force 0.004424 0.000010 NO Maximum Displacement 0.034696 0.000060 NO RMS Displacement 0.014520 0.000040 NO Predicted change in Energy=-8.280458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.347204 -1.567040 -0.000003 2 1 0 0.347228 -3.322953 -1.013813 3 1 0 0.347210 -3.322980 1.013760 4 1 0 2.674034 -3.686073 0.000041 5 1 0 2.673936 -2.263352 -0.821448 6 1 0 2.673924 -2.263289 0.821420 7 5 0 0.667640 -2.737659 -0.000015 8 7 0 2.302327 -2.737604 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027570 0.000000 3 H 2.027570 2.027573 0.000000 4 H 3.147132 2.563938 2.563898 0.000000 5 H 2.563845 2.563850 3.147134 1.642857 0.000000 6 H 2.563811 3.147139 2.563892 1.642857 1.642868 7 B 1.213684 1.213680 1.213679 2.219258 2.219221 8 N 2.278755 2.278786 2.278784 1.018705 1.018719 6 7 8 6 H 0.000000 7 B 2.219225 0.000000 8 N 1.018719 1.634687 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 -1.237090 0.009048 1.170591 2 1 0 -1.237138 1.009232 -0.593119 3 1 0 -1.237135 -1.018281 -0.577447 4 1 0 1.089666 -0.007379 -0.948460 5 1 0 1.089609 0.825101 0.467858 6 1 0 1.089615 -0.817717 0.480642 7 5 0 -0.916694 -0.000001 -0.000004 8 7 0 0.717992 0.000000 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6347144 17.9777345 17.9777139 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 40.7243467947 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= 8.24D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ms3412\Desktop\3rd year comp lab\COMP LAB 14th NOV\MS_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.765794 -0.643086 -0.000002 0.000002 Ang= -80.04 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -83.2244526278 A.U. after 11 cycles NFock= 11 Conv=0.19D-09 -V/T= 2.0102 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 0.000719852 -0.001132640 -0.000000078 2 1 0.000720709 0.000565226 0.000979645 3 1 0.000720429 0.000565273 -0.000979169 4 1 -0.000242238 -0.000476628 -0.000000196 5 1 -0.000244040 0.000232375 -0.000402076 6 1 -0.000244412 0.000232188 0.000402174 7 5 -0.008757507 0.000001851 -0.000000171 8 7 0.007327208 0.000012355 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.008757507 RMS 0.002385857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006596517 RMS 0.001350751 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.84D-04 DEPred=-8.28D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 1.2538D+00 2.3466D-01 Trust test= 1.19D+00 RLast= 7.82D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05808 0.06878 0.06879 Eigenvalues --- 0.11263 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16280 0.21351 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37452 0.45688 RFO step: Lambda=-2.01221939D-04 EMin= 8.94965552D-03 Quartic linear search produced a step of 0.27215. Iteration 1 RMS(Cart)= 0.00673306 RMS(Int)= 0.00005746 Iteration 2 RMS(Cart)= 0.00004321 RMS(Int)= 0.00004369 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29353 -0.00128 0.00497 -0.00392 0.00106 2.29459 R2 2.29352 -0.00128 0.00497 -0.00391 0.00106 2.29459 R3 2.29352 -0.00128 0.00497 -0.00391 0.00106 2.29459 R4 1.92507 0.00036 0.00556 -0.00533 0.00023 1.92530 R5 1.92510 0.00034 0.00558 -0.00540 0.00019 1.92529 R6 1.92510 0.00034 0.00558 -0.00540 0.00019 1.92528 R7 3.08911 0.00660 0.01380 0.02574 0.03954 3.12865 A1 1.97735 0.00045 0.00337 0.00406 0.00733 1.98467 A2 1.97735 0.00045 0.00337 0.00406 0.00733 1.98467 A3 1.83795 -0.00053 -0.00396 -0.00486 -0.00890 1.82905 A4 1.97736 0.00045 0.00337 0.00406 0.00732 1.98468 A5 1.83799 -0.00054 -0.00397 -0.00489 -0.00894 1.82905 A6 1.83799 -0.00054 -0.00397 -0.00489 -0.00894 1.82905 A7 1.87588 0.00038 0.00159 0.00234 0.00392 1.87980 A8 1.87588 0.00038 0.00159 0.00234 0.00392 1.87980 A9 1.94427 -0.00036 -0.00150 -0.00222 -0.00372 1.94055 A10 1.87588 0.00038 0.00159 0.00234 0.00392 1.87980 A11 1.94420 -0.00036 -0.00147 -0.00218 -0.00366 1.94054 A12 1.94421 -0.00036 -0.00147 -0.00218 -0.00366 1.94054 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14156 D2 -1.04723 0.00000 -0.00001 0.00001 0.00000 -1.04723 D3 1.04713 0.00000 0.00001 0.00002 0.00003 1.04716 D4 -1.04726 0.00000 0.00001 0.00002 0.00002 -1.04723 D5 1.04715 0.00000 0.00000 0.00001 0.00001 1.04716 D6 3.14152 0.00000 0.00001 0.00003 0.00004 3.14155 D7 1.04716 0.00000 0.00000 0.00001 0.00001 1.04716 D8 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14156 D9 -1.04726 0.00000 0.00001 0.00001 0.00002 -1.04724 Item Value Threshold Converged? Maximum Force 0.006597 0.000015 NO RMS Force 0.001351 0.000010 NO Maximum Displacement 0.024633 0.000060 NO RMS Displacement 0.006713 0.000040 NO Predicted change in Energy=-1.406246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.344457 -1.563684 -0.000010 2 1 0 0.344530 -3.324640 -1.016715 3 1 0 0.344511 -3.324654 1.016671 4 1 0 2.678434 -3.687547 0.000031 5 1 0 2.678384 -2.262617 -0.822702 6 1 0 2.678368 -2.262568 0.822683 7 5 0 0.654605 -2.737649 -0.000015 8 7 0 2.310215 -2.737590 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.033385 0.000000 3 H 2.033385 2.033386 0.000000 4 H 3.155668 2.571495 2.571468 0.000000 5 H 2.571487 2.571461 3.155659 1.645392 0.000000 6 H 2.571459 3.155659 2.571488 1.645394 1.645385 7 B 1.214243 1.214242 1.214242 2.235663 2.235655 8 N 2.289598 2.289598 2.289597 1.018825 1.018817 6 7 8 6 H 0.000000 7 B 2.235654 0.000000 8 N 1.018817 1.655610 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 -1.239569 -1.164935 0.145408 2 1 0 -1.239568 0.708395 0.936160 3 1 0 -1.239567 0.456541 -1.081569 4 1 0 1.094334 0.942650 -0.117696 5 1 0 1.094326 -0.369397 0.875202 6 1 0 1.094325 -0.573254 -0.757505 7 5 0 -0.929462 0.000001 0.000000 8 7 0 0.726147 -0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2910791 17.6702017 17.6701920 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 40.5189295644 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= 8.39D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ms3412\Desktop\3rd year comp lab\COMP LAB 14th NOV\MS_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.747054 -0.664763 0.000000 0.000001 Ang= -83.33 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -83.2246393819 A.U. after 10 cycles NFock= 10 Conv=0.22D-09 -V/T= 2.0105 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 0.000477646 -0.001712881 -0.000000255 2 1 0.000477086 0.000856233 0.001483358 3 1 0.000477217 0.000856321 -0.001483571 4 1 -0.000203563 -0.000000748 0.000000067 5 1 -0.000200814 0.000003695 -0.000006031 6 1 -0.000200645 0.000003257 0.000006782 7 5 -0.003662690 0.000000196 0.000000632 8 7 0.002835762 -0.000006072 -0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662690 RMS 0.001137692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002230740 RMS 0.000723774 Search for a local minimum. Step number 5 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 3 4 5 DE= -1.87D-04 DEPred=-1.41D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 1.2538D+00 1.3595D-01 Trust test= 1.33D+00 RLast= 4.53D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05845 0.05845 0.06965 0.06965 Eigenvalues --- 0.09125 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16235 0.19503 0.31852 0.31855 0.31856 Eigenvalues --- 0.31862 0.35043 0.47052 RFO step: Lambda=-3.46542146D-05 EMin= 8.94965423D-03 Quartic linear search produced a step of 0.47922. Iteration 1 RMS(Cart)= 0.00361032 RMS(Int)= 0.00001718 Iteration 2 RMS(Cart)= 0.00000498 RMS(Int)= 0.00001646 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28965 R2 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28965 R3 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28965 R4 1.92530 -0.00007 0.00011 -0.00008 0.00003 1.92533 R5 1.92529 -0.00007 0.00009 -0.00003 0.00006 1.92534 R6 1.92528 -0.00007 0.00009 -0.00003 0.00006 1.92534 R7 3.12865 0.00223 0.01895 0.00223 0.02118 3.14983 A1 1.98467 0.00003 0.00351 -0.00070 0.00278 1.98745 A2 1.98467 0.00003 0.00351 -0.00069 0.00278 1.98745 A3 1.82905 -0.00003 -0.00427 0.00085 -0.00345 1.82560 A4 1.98468 0.00003 0.00351 -0.00070 0.00277 1.98745 A5 1.82905 -0.00003 -0.00428 0.00086 -0.00345 1.82560 A6 1.82905 -0.00003 -0.00428 0.00086 -0.00345 1.82559 A7 1.87980 0.00018 0.00188 0.00054 0.00241 1.88221 A8 1.87980 0.00018 0.00188 0.00053 0.00241 1.88221 A9 1.94055 -0.00017 -0.00178 -0.00050 -0.00229 1.93825 A10 1.87980 0.00018 0.00188 0.00054 0.00241 1.88221 A11 1.94054 -0.00017 -0.00175 -0.00051 -0.00227 1.93827 A12 1.94054 -0.00017 -0.00176 -0.00051 -0.00227 1.93827 D1 3.14156 0.00000 0.00001 0.00002 0.00003 3.14158 D2 -1.04723 0.00000 0.00000 0.00002 0.00002 -1.04721 D3 1.04716 0.00000 0.00001 0.00002 0.00004 1.04719 D4 -1.04723 0.00000 0.00001 0.00002 0.00003 -1.04721 D5 1.04716 0.00000 0.00001 0.00002 0.00002 1.04719 D6 3.14155 0.00000 0.00002 0.00002 0.00004 3.14159 D7 1.04716 0.00000 0.00000 0.00002 0.00002 1.04718 D8 3.14156 0.00000 0.00000 0.00002 0.00002 3.14157 D9 -1.04724 0.00000 0.00001 0.00002 0.00003 -1.04721 Item Value Threshold Converged? Maximum Force 0.002231 0.000015 NO RMS Force 0.000724 0.000010 NO Maximum Displacement 0.012401 0.000060 NO RMS Displacement 0.003610 0.000040 NO Predicted change in Energy=-3.618323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.342599 -1.565152 -0.000023 2 1 0 0.342681 -3.323921 -1.015437 3 1 0 0.342664 -3.323914 1.015406 4 1 0 2.680905 -3.688399 0.000017 5 1 0 2.680884 -2.262175 -0.823444 6 1 0 2.680866 -2.262154 0.823440 7 5 0 0.648043 -2.737648 -0.000015 8 7 0 2.314860 -2.737587 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030846 0.000000 3 H 2.030847 2.030843 0.000000 4 H 3.158458 2.575128 2.575118 0.000000 5 H 2.575159 2.575142 3.158470 1.646877 0.000000 6 H 2.575149 3.158469 2.575145 1.646877 1.646884 7 B 1.211628 1.211628 1.211628 2.244205 2.244227 8 N 2.294432 2.294426 2.294425 1.018839 1.018847 6 7 8 6 H 0.000000 7 B 2.244224 0.000000 8 N 1.018848 1.666817 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 -1.241514 -0.239677 -1.147752 2 1 0 -1.241508 -0.874142 0.781442 3 1 0 -1.241506 1.113819 0.366312 4 1 0 1.096712 0.194371 0.930747 5 1 0 1.096737 -0.903237 -0.297039 6 1 0 1.096734 0.708870 -0.633700 7 5 0 -0.936115 0.000000 -0.000002 8 7 0 0.730703 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3492167 17.5128213 17.5128170 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 40.4316843287 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= 8.43D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ms3412\Desktop\3rd year comp lab\COMP LAB 14th NOV\MS_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.735386 -0.677649 0.000001 -0.000001 Ang= -85.32 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) = -83.2246844150 A.U. after 9 cycles NFock= 9 Conv=0.12D-09 -V/T= 2.0105 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 0.000176561 -0.000773901 0.000000052 2 1 0.000176420 0.000387038 0.000670343 3 1 0.000176264 0.000387425 -0.000670282 4 1 -0.000137577 0.000243322 -0.000000042 5 1 -0.000140605 -0.000124770 0.000216230 6 1 -0.000140680 -0.000125118 -0.000216887 7 5 -0.000636265 -0.000000102 -0.000000083 8 7 0.000525882 0.000006107 0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773901 RMS 0.000342476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793611 RMS 0.000277279 Search for a local minimum. Step number 6 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 2 3 4 5 6 DE= -4.50D-05 DEPred=-3.62D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 1.2538D+00 7.4315D-02 Trust test= 1.24D+00 RLast= 2.48D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05868 0.06998 0.06998 Eigenvalues --- 0.08339 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16107 0.18845 0.27798 0.31852 0.31855 Eigenvalues --- 0.31856 0.31862 0.47996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.04403166D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22251 -0.22251 Iteration 1 RMS(Cart)= 0.00100496 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28965 -0.00079 -0.00110 -0.00190 -0.00300 2.28665 R2 2.28965 -0.00079 -0.00110 -0.00190 -0.00300 2.28665 R3 2.28965 -0.00079 -0.00110 -0.00190 -0.00300 2.28665 R4 1.92533 -0.00028 0.00001 -0.00044 -0.00044 1.92489 R5 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R6 1.92534 -0.00028 0.00001 -0.00048 -0.00046 1.92488 R7 3.14983 0.00011 0.00471 -0.00236 0.00236 3.15218 A1 1.98745 -0.00003 0.00062 -0.00059 0.00003 1.98748 A2 1.98745 -0.00003 0.00062 -0.00059 0.00003 1.98748 A3 1.82560 0.00003 -0.00077 0.00073 -0.00004 1.82557 A4 1.98745 -0.00003 0.00062 -0.00059 0.00003 1.98748 A5 1.82560 0.00003 -0.00077 0.00073 -0.00004 1.82556 A6 1.82559 0.00003 -0.00077 0.00074 -0.00003 1.82556 A7 1.88221 0.00004 0.00054 -0.00008 0.00045 1.88266 A8 1.88221 0.00004 0.00054 -0.00008 0.00045 1.88266 A9 1.93825 -0.00004 -0.00051 0.00009 -0.00042 1.93783 A10 1.88221 0.00004 0.00054 -0.00009 0.00045 1.88266 A11 1.93827 -0.00004 -0.00050 0.00007 -0.00043 1.93784 A12 1.93827 -0.00004 -0.00051 0.00008 -0.00043 1.93784 D1 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D2 -1.04721 0.00000 0.00000 0.00000 0.00001 -1.04720 D3 1.04719 0.00000 0.00001 0.00000 0.00000 1.04720 D4 -1.04721 0.00000 0.00001 0.00000 0.00001 -1.04720 D5 1.04719 0.00000 0.00001 0.00000 0.00001 1.04719 D6 3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 D7 1.04718 0.00000 0.00000 0.00000 0.00001 1.04719 D8 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D9 -1.04721 0.00000 0.00001 0.00000 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000794 0.000015 NO RMS Force 0.000277 0.000010 NO Maximum Displacement 0.002881 0.000060 NO RMS Displacement 0.001005 0.000040 NO Predicted change in Energy=-3.936634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.342438 -1.566677 -0.000025 2 1 0 0.342520 -3.323160 -1.014115 3 1 0 0.342500 -3.323147 1.014086 4 1 0 2.681062 -3.688337 0.000013 5 1 0 2.681030 -2.262205 -0.823380 6 1 0 2.681013 -2.262190 0.823379 7 5 0 0.647439 -2.737648 -0.000015 8 7 0 2.315503 -2.737586 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 2.574992 0.000000 5 H 2.575012 2.575002 3.157626 1.646763 0.000000 6 H 2.575008 3.157624 2.575003 1.646763 1.646760 7 B 1.210041 1.210041 1.210041 2.244868 2.244876 8 N 2.294344 2.294338 2.294339 1.018608 1.018603 6 7 8 6 H 0.000000 7 B 2.244874 0.000000 8 N 1.018603 1.668064 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 -1.241757 -1.170929 -0.011243 2 1 0 -1.241748 0.575730 1.019676 3 1 0 -1.241750 0.595204 -1.008432 4 1 0 1.096789 0.950719 0.009126 5 1 0 1.096802 -0.483259 0.818778 6 1 0 1.096800 -0.467451 -0.827905 7 5 0 -0.936799 -0.000001 0.000000 8 7 0 0.731265 -0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686185 17.4992988 17.4992897 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 40.4349859448 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ms3412\Desktop\3rd year comp lab\COMP LAB 14th NOV\MS_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.779040 0.626975 -0.000001 0.000000 Ang= 77.65 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) = -83.2246889334 A.U. after 8 cycles NFock= 8 Conv=0.14D-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 0.000040875 -0.000115502 -0.000000054 2 1 0.000039935 0.000057716 0.000099360 3 1 0.000040100 0.000057718 -0.000099370 4 1 -0.000053140 0.000100762 -0.000000027 5 1 -0.000051956 -0.000048731 0.000084395 6 1 -0.000051618 -0.000048571 -0.000084024 7 5 -0.000021835 0.000000432 -0.000000107 8 7 0.000057640 -0.000003824 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115502 RMS 0.000059755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122177 RMS 0.000057558 Search for a local minimum. Step number 7 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 2 3 4 5 6 7 DE= -4.52D-06 DEPred=-3.94D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-03 DXNew= 1.2538D+00 1.7580D-02 Trust test= 1.15D+00 RLast= 5.86D-03 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05872 0.05872 0.06999 0.06999 Eigenvalues --- 0.08052 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16047 0.19850 0.23562 0.31852 0.31855 Eigenvalues --- 0.31856 0.31863 0.45672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.71660962D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26682 -0.32235 0.05553 Iteration 1 RMS(Cart)= 0.00029636 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28665 -0.00012 -0.00053 0.00001 -0.00051 2.28613 R2 2.28665 -0.00012 -0.00053 0.00002 -0.00051 2.28614 R3 2.28665 -0.00012 -0.00053 0.00002 -0.00051 2.28614 R4 1.92489 -0.00011 -0.00012 -0.00015 -0.00027 1.92462 R5 1.92488 -0.00011 -0.00013 -0.00012 -0.00025 1.92463 R6 1.92488 -0.00011 -0.00013 -0.00012 -0.00025 1.92463 R7 3.15218 -0.00010 -0.00055 -0.00001 -0.00056 3.15162 A1 1.98748 0.00001 -0.00015 0.00017 0.00002 1.98751 A2 1.98748 0.00001 -0.00015 0.00017 0.00002 1.98751 A3 1.82557 -0.00001 0.00018 -0.00022 -0.00004 1.82553 A4 1.98748 0.00001 -0.00015 0.00017 0.00003 1.98750 A5 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A6 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A7 1.88266 0.00001 -0.00001 0.00011 0.00009 1.88275 A8 1.88266 0.00001 -0.00001 0.00011 0.00009 1.88275 A9 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93774 A10 1.88266 0.00001 -0.00001 0.00010 0.00009 1.88275 A11 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 A12 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 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 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000122 0.000015 NO RMS Force 0.000058 0.000010 NO Maximum Displacement 0.000513 0.000060 NO RMS Displacement 0.000296 0.000040 NO Predicted change in Energy=-1.631181D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.342708 -1.566931 -0.000026 2 1 0 0.342779 -3.323035 -1.013898 3 1 0 0.342761 -3.323020 1.013869 4 1 0 2.680793 -3.688239 0.000012 5 1 0 2.680758 -2.262250 -0.823300 6 1 0 2.680743 -2.262237 0.823301 7 5 0 0.647597 -2.737650 -0.000015 8 7 0 2.315364 -2.737588 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027766 0.000000 3 H 2.027766 2.027767 0.000000 4 H 3.156990 2.574431 2.574429 0.000000 5 H 2.574437 2.574439 3.157001 1.646598 0.000000 6 H 2.574437 3.157002 2.574440 1.646598 1.646600 7 B 1.209769 1.209771 1.209771 2.244439 2.244448 8 N 2.293864 2.293868 2.293867 1.018467 1.018470 6 7 8 6 H 0.000000 7 B 2.244449 0.000000 8 N 1.018471 1.667767 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 -1.241474 -0.014750 1.170639 2 1 0 -1.241480 1.021178 -0.572544 3 1 0 -1.241478 -1.006428 -0.598092 4 1 0 1.096530 0.011976 -0.950590 5 1 0 1.096542 0.817247 0.485664 6 1 0 1.096543 -0.829223 0.464920 7 5 0 -0.936630 0.000000 0.000001 8 7 0 0.731138 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4934846 17.5059891 17.5059841 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 40.4421874024 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: "\\icnas3.cc.ic.ac.uk\ms3412\Desktop\3rd year comp lab\COMP LAB 14th NOV\MS_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708166 0.706046 0.000000 -0.000001 Ang= 89.83 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) = -83.2246891053 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 -0.000002052 -0.000001163 -0.000000034 2 1 -0.000002092 0.000000826 0.000001130 3 1 -0.000002158 0.000000848 -0.000001138 4 1 -0.000002853 -0.000005088 0.000000000 5 1 -0.000004017 0.000001049 -0.000001737 6 1 -0.000004128 0.000000786 0.000001420 7 5 0.000017337 0.000000277 0.000000080 8 7 -0.000000038 0.000002466 0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017337 RMS 0.000004079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011035 RMS 0.000003249 Search for a local minimum. Step number 8 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 2 3 4 5 6 7 8 DE= -1.72D-07 DEPred=-1.63D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.16D-03 DXMaxT set to 7.46D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05873 0.06999 0.06999 Eigenvalues --- 0.08152 0.15645 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19202 0.23576 0.31852 0.31855 Eigenvalues --- 0.31856 0.31870 0.45198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96462 0.05574 -0.02812 0.00776 Iteration 1 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 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 0.00000 2.28613 R2 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R3 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R4 1.92462 0.00000 0.00000 0.00001 0.00001 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 3.15162 -0.00001 -0.00010 -0.00001 -0.00011 3.15152 A1 1.98751 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A2 1.98751 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A3 1.82553 0.00000 0.00003 0.00001 0.00004 1.82557 A4 1.98750 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A5 1.82553 0.00000 0.00003 0.00001 0.00003 1.82557 A6 1.82553 0.00000 0.00003 0.00001 0.00004 1.82557 A7 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A8 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A9 1.93774 0.00000 0.00001 -0.00003 -0.00002 1.93773 A10 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A11 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93774 A12 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93774 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 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 0.00000 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 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000093 0.000060 NO RMS Displacement 0.000025 0.000040 YES Predicted change in Energy=-1.171825D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.342716 -1.566943 -0.000027 2 1 0 0.342788 -3.323028 -1.013887 3 1 0 0.342769 -3.323013 1.013859 4 1 0 2.680773 -3.688249 0.000011 5 1 0 2.680734 -2.262246 -0.823304 6 1 0 2.680719 -2.262234 0.823306 7 5 0 0.647646 -2.737649 -0.000015 8 7 0 2.315358 -2.737588 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027744 0.000000 3 H 2.027745 2.027746 0.000000 4 H 3.156969 2.574403 2.574403 0.000000 5 H 2.574405 2.574407 3.156973 1.646613 0.000000 6 H 2.574406 3.156974 2.574408 1.646612 1.646610 7 B 1.209767 1.209770 1.209769 2.244381 2.244384 8 N 2.293846 2.293848 2.293848 1.018471 1.018470 6 7 8 6 H 0.000000 7 B 2.244385 0.000000 8 N 1.018470 1.667712 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 -1.241476 1.115311 0.355900 2 1 0 -1.241479 -0.249436 -1.143838 3 1 0 -1.241479 -0.865874 0.787938 4 1 0 1.096503 -0.905680 -0.289006 5 1 0 1.096509 0.703124 -0.639837 6 1 0 1.096510 0.202552 0.928841 7 5 0 -0.936589 0.000001 0.000000 8 7 0 0.731123 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939638 17.5068167 17.5068151 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 40.4427112709 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: "\\icnas3.cc.ic.ac.uk\ms3412\Desktop\3rd year comp lab\COMP LAB 14th NOV\MS_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.803734 0.594989 0.000000 0.000000 Ang= 73.02 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) = -83.2246890584 A.U. after 6 cycles NFock= 6 Conv=0.30D-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 -0.000000905 0.000000868 -0.000000103 2 1 -0.000000326 -0.000000170 -0.000000343 3 1 -0.000000361 0.000000014 0.000000248 4 1 -0.000001654 0.000000154 0.000000135 5 1 -0.000001607 0.000000385 -0.000000821 6 1 -0.000001604 0.000000652 0.000001323 7 5 0.000003039 -0.000000319 0.000000078 8 7 0.000003419 -0.000001584 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003419 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001931 RMS 0.000000918 Search for a local minimum. Step number 9 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 2 3 4 5 6 7 8 9 DE= 4.68D-08 DEPred=-1.17D-09 R=-4.00D+01 Trust test=-4.00D+01 RLast= 1.39D-04 DXMaxT set to 3.73D-01 ITU= -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05871 0.05874 0.06998 0.06999 Eigenvalues --- 0.08314 0.12980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16075 0.18707 0.23878 0.31847 0.31853 Eigenvalues --- 0.31855 0.32436 0.45262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.45818 -0.43791 -0.02971 0.01238 -0.00294 Iteration 1 RMS(Cart)= 0.00000910 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 0.00000 2.28613 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R3 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R4 1.92463 0.00000 0.00000 -0.00001 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 3.15152 0.00000 -0.00002 0.00000 -0.00002 3.15150 A1 1.98748 0.00000 0.00000 0.00000 -0.00001 1.98747 A2 1.98748 0.00000 0.00000 0.00000 -0.00001 1.98747 A3 1.82557 0.00000 0.00001 0.00001 0.00001 1.82558 A4 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00001 0.00000 0.00001 1.82557 A6 1.82557 0.00000 0.00001 0.00000 0.00001 1.82557 A7 1.88277 0.00000 0.00001 0.00000 0.00001 1.88279 A8 1.88277 0.00000 0.00001 0.00000 0.00001 1.88279 A9 1.93773 0.00000 -0.00001 0.00000 -0.00001 1.93772 A10 1.88277 0.00000 0.00001 0.00000 0.00002 1.88279 A11 1.93774 0.00000 -0.00001 0.00000 -0.00001 1.93772 A12 1.93774 0.00000 -0.00001 0.00000 -0.00002 1.93772 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 1.04720 0.00000 0.00000 0.00000 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 1.04720 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 0.000026 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-8.957983D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2098 -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) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.874 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8741 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5972 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.874 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5972 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5973 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8749 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8749 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0237 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8748 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.024 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0241 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0001 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9999 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.342716 -1.566943 -0.000027 2 1 0 0.342788 -3.323028 -1.013887 3 1 0 0.342769 -3.323013 1.013859 4 1 0 2.680773 -3.688249 0.000011 5 1 0 2.680734 -2.262246 -0.823304 6 1 0 2.680719 -2.262234 0.823306 7 5 0 0.647646 -2.737649 -0.000015 8 7 0 2.315358 -2.737588 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027744 0.000000 3 H 2.027745 2.027746 0.000000 4 H 3.156969 2.574403 2.574403 0.000000 5 H 2.574405 2.574407 3.156973 1.646613 0.000000 6 H 2.574406 3.156974 2.574408 1.646612 1.646610 7 B 1.209767 1.209770 1.209769 2.244381 2.244384 8 N 2.293846 2.293848 2.293848 1.018471 1.018470 6 7 8 6 H 0.000000 7 B 2.244385 0.000000 8 N 1.018470 1.667712 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 -1.241476 1.115311 0.355900 2 1 0 -1.241479 -0.249436 -1.143838 3 1 0 -1.241479 -0.865874 0.787938 4 1 0 1.096503 -0.905680 -0.289006 5 1 0 1.096509 0.703124 -0.639837 6 1 0 1.096510 0.202552 0.928841 7 5 0 -0.936589 0.000001 0.000000 8 7 0 0.731123 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939638 17.5068167 17.5068151 ********************************************************************** 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 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 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 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766686 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766687 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766686 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418943 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418943 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021358 0.418943 7 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 8 N -0.027571 -0.027570 -0.027570 0.338531 0.338531 0.338531 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027570 3 H 0.417381 -0.027570 4 H -0.017553 0.338531 5 H -0.017553 0.338531 6 H -0.017553 0.338531 7 B 3.582083 0.182972 8 N 0.182972 6.475573 Mulliken charges: 1 1 H -0.116949 2 H -0.116950 3 H -0.116950 4 H 0.302272 5 H 0.302272 6 H 0.302272 7 B 0.035462 8 N -0.591428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315387 8 N 0.315387 Electronic spatial extent (au): = 117.9165 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= -16.1084 YY= -15.5735 ZZ= -15.5736 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3566 YY= 0.1783 ZZ= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3854 YYY= -0.9557 ZZZ= 1.2726 XYY= 8.1061 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1061 YZZ= 0.9557 YYZ= -1.2726 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6761 YYYY= -34.2847 ZZZZ= -34.2847 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.4706 YYYZ= 0.0000 ZZZX= 0.6267 ZZZY= 0.0000 XXYY= -23.5140 XXZZ= -23.5140 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= -0.6267 ZZXY= 0.4706 N-N= 4.044271127087D+01 E-N=-2.729731588124D+02 KE= 8.236808889509D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|MS3412|14 -Nov-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine scf=conver=9||NH3BH3 optimisation||0,1|H,0.3427156809,-1 .5669426801,-0.0000270471|H,0.3427881712,-3.3230282287,-1.0138865915|H ,0.3427686017,-3.3230129885,1.0138591591|H,2.6807734711,-3.6882486745, 0.0000112583|H,2.6807342668,-2.2622456283,-0.8233041529|H,2.6807194323 ,-2.2622342175,0.8233056129|B,0.6476463701,-2.7376494572,-0.0000150273 |N,2.3153578858,-2.7375881616,0.0000008||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-83.2246891|RMSD=2.972e-010|RMSF=1.238e-006|Dipole=2.1893019, 0.0000795,0.0000211|Quadrupole=-0.2650977,0.1325544,0.1325433,-0.00001 2,-0.0000039,-0.0000014|PG=C01 [X(B1H6N1)]||@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 14 17:14:37 2014.