Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5076. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 23-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\ec1911\Desktop\3rdyearlab\ECN_NH3BH3_OPT_631G_dp.chk Default route: MaxDisk=10GB ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- NH3BH3 Optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.06725 1.97936 0. H -0.06747 0.41208 -0.90492 H -0.06753 0.41204 0.90486 H 2.22362 -0.11025 0.00006 H 2.22314 1.45697 -0.90498 H 2.22316 1.45705 0.90492 B 0.32787 0.93443 0. N 1.82812 0.93443 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) 1.5003 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 -0.067245 1.979357 0.000000 2 1 0 -0.067467 0.412084 -0.904922 3 1 0 -0.067526 0.412039 0.904863 4 1 0 2.223619 -0.110253 0.000060 5 1 0 2.223141 1.456968 -0.904978 6 1 0 2.223159 1.457050 0.904921 7 5 0 0.327869 0.934426 0.000000 8 7 0 1.828119 0.934426 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 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 76.5501021 20.0983637 20.0980561 Standard basis: 6-31G(d,p) (6D, 7F) 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 off. 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2586949. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1836745062 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.43760 -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 0.23256 0.24782 Alpha virt. eigenvalues -- 0.24784 0.29801 0.45129 0.45129 0.49986 Alpha virt. eigenvalues -- 0.67091 0.69324 0.69327 0.73652 0.75662 Alpha virt. eigenvalues -- 0.75667 0.86744 0.97677 0.97679 1.13700 Alpha virt. eigenvalues -- 1.20112 1.20118 1.43831 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 2.68577 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 0.748093 -0.017998 -0.017996 0.005360 -0.003240 -0.003242 2 H -0.017998 0.748030 -0.017979 -0.003235 -0.003237 0.005358 3 H -0.017996 -0.017979 0.748011 -0.003236 0.005357 -0.003236 4 H 0.005360 -0.003235 -0.003236 0.454181 -0.021390 -0.021391 5 H -0.003240 -0.003237 0.005357 -0.021390 0.454183 -0.021379 6 H -0.003242 0.005358 -0.003236 -0.021391 -0.021379 0.454192 7 B 0.422632 0.422631 0.422634 -0.033094 -0.033125 -0.033125 8 N -0.028925 -0.028909 -0.028904 0.321676 0.321687 0.321683 7 8 1 H 0.422632 -0.028925 2 H 0.422631 -0.028909 3 H 0.422634 -0.028904 4 H -0.033094 0.321676 5 H -0.033125 0.321687 6 H -0.033125 0.321683 7 B 3.638194 0.250714 8 N 0.250714 6.402935 Mulliken charges: 1 1 H -0.104684 2 H -0.104661 3 H -0.104652 4 H 0.301129 5 H 0.301145 6 H 0.301140 7 B -0.057461 8 N -0.531957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.371457 8 N 0.371457 Electronic spatial extent (au): = 242.4868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6587 Y= 0.0004 Z= 0.0000 Tot= 5.6587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0504 YY= -14.9498 ZZ= -14.9498 XY= 5.2879 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9329 YY= -3.9665 ZZ= -3.9665 XY= 5.2879 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.9219 YYY= -43.8560 ZZZ= 0.0000 XYY= -4.8910 XXY= -2.8519 XXZ= 0.0001 XZZ= -9.8319 YZZ= -12.0235 YYZ= 0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.7171 YYYY= -116.9542 ZZZZ= -31.3544 XXXY= -16.7557 XXXZ= 0.0003 YYYX= -26.4149 YYYZ= 0.0006 ZZZX= -0.0005 ZZZY= 0.0000 XXYY= -26.0262 XXZZ= -23.3611 YYZZ= -19.8675 XXYZ= -0.0001 YYXZ= 0.0003 ZZXY= -5.7175 N-N= 4.172740350406D+01 E-N=-2.756667019400D+02 KE= 8.241612072740D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.011221454 0.052306073 0.000000889 2 1 -0.011206096 -0.026147176 -0.045289586 3 1 -0.011206806 -0.026149989 0.045291326 4 1 -0.015270642 0.058007318 -0.000004969 5 1 -0.015250685 -0.029035283 0.050301388 6 1 -0.015251664 -0.029038355 -0.050296998 7 5 -0.017058497 -0.000019155 -0.000005256 8 7 0.096465845 0.000076568 0.000003207 ------------------------------------------------------------------- Cartesian Forces: Max 0.096465845 RMS 0.034754586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059721362 RMS 0.028229585 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=-6.00990343D-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)= 0.06060026 RMS(Int)= 0.00110052 Iteration 2 RMS(Cart)= 0.00155176 RMS(Int)= 0.00020298 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020298 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 0.05290 0.00000 0.10342 0.10342 2.21450 R2 2.11110 0.05288 0.00000 0.10338 0.10338 2.21448 R3 2.11109 0.05288 0.00000 0.10339 0.10339 2.21448 R4 2.11090 -0.05965 0.00000 -0.11660 -0.11660 1.99429 R5 2.11115 -0.05972 0.00000 -0.11678 -0.11678 1.99438 R6 2.11115 -0.05972 0.00000 -0.11677 -0.11677 1.99438 R7 2.83506 0.05069 0.00000 0.09783 0.09783 2.93289 A1 1.88829 0.00845 0.00000 0.02844 0.02805 1.91634 A2 1.88831 0.00845 0.00000 0.02844 0.02805 1.91636 A3 1.93230 -0.00807 0.00000 -0.02714 -0.02752 1.90478 A4 1.88832 0.00846 0.00000 0.02846 0.02807 1.91640 A5 1.93251 -0.00810 0.00000 -0.02724 -0.02763 1.90489 A6 1.93257 -0.00811 0.00000 -0.02727 -0.02765 1.90492 A7 1.88840 -0.00660 0.00000 -0.02222 -0.02242 1.86598 A8 1.88837 -0.00660 0.00000 -0.02221 -0.02241 1.86596 A9 1.93271 0.00630 0.00000 0.02119 0.02097 1.95368 A10 1.88842 -0.00662 0.00000 -0.02225 -0.02246 1.86596 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 -0.00001 -0.00001 -1.04716 D3 1.04706 0.00000 0.00000 0.00000 0.00000 1.04705 D4 -1.04735 0.00000 0.00000 0.00003 0.00003 -1.04732 D5 1.04715 0.00000 0.00000 0.00002 0.00002 1.04717 D6 3.14136 0.00000 0.00000 0.00003 0.00003 3.14138 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 -0.00001 -0.00001 -1.04732 Item Value Threshold Converged? Maximum Force 0.059721 0.000450 NO RMS Force 0.028230 0.000300 NO Maximum Displacement 0.124322 0.001800 NO RMS Displacement 0.060119 0.001200 NO Predicted change in Energy=-3.072733D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.085881 2.041558 -0.000001 2 1 0 -0.085981 0.380985 -0.958789 3 1 0 -0.086025 0.380939 0.958729 4 1 0 2.244566 -0.044464 0.000055 5 1 0 2.244203 1.424049 -0.847915 6 1 0 2.244214 1.424127 0.847868 7 5 0 0.298276 0.934449 -0.000005 8 7 0 1.850296 0.934456 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.917492 0.000000 3 H 1.917503 1.917518 0.000000 4 H 3.127694 2.555746 2.555715 0.000000 5 H 2.555302 2.555393 3.127620 1.695754 0.000000 6 H 2.555277 3.127613 2.555493 1.695744 1.695782 7 B 1.171864 1.171854 1.171850 2.178604 2.178369 8 N 2.230349 2.230421 2.230444 1.055335 1.055379 6 7 8 6 H 0.000000 7 B 2.178382 0.000000 8 N 1.055380 1.552020 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 76.5296999 19.1467232 19.1466249 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3771453593 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 off. 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: "\\ic.ac.uk\homes\ec1911\Desktop\3rdyearlab\ECN_NH3BH3_OPT_631G_dp.chk" B after Tr= 0.001547 0.000023 -0.000004 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2586949. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2156659226 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000950594 0.020430199 0.000000829 2 1 -0.000939181 -0.010219256 -0.017693461 3 1 -0.000938927 -0.010219843 0.017694981 4 1 -0.008851647 0.024559860 -0.000002659 5 1 -0.008834845 -0.012293457 0.021300900 6 1 -0.008835814 -0.012294695 -0.021299457 7 5 -0.025105950 0.000002549 -0.000003619 8 7 0.054456957 0.000034643 0.000002487 ------------------------------------------------------------------- Cartesian Forces: Max 0.054456957 RMS 0.016953771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027934652 RMS 0.012298691 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 --- 0.15281 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16275 0.28459 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31992 0.34154 RFO step: Lambda=-1.87041052D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70810. Iteration 1 RMS(Cart)= 0.04359049 RMS(Int)= 0.00175254 Iteration 2 RMS(Cart)= 0.00177776 RMS(Int)= 0.00085285 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00085284 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21450 0.01961 0.07323 -0.01245 0.06078 2.27528 R2 2.21448 0.01961 0.07321 -0.01242 0.06078 2.27526 R3 2.21448 0.01961 0.07321 -0.01242 0.06078 2.27526 R4 1.99429 -0.02609 -0.08257 -0.00711 -0.08967 1.90462 R5 1.99438 -0.02611 -0.08269 -0.00710 -0.08979 1.90459 R6 1.99438 -0.02611 -0.08269 -0.00710 -0.08979 1.90459 R7 2.93289 0.02793 0.06927 0.03627 0.10555 3.03844 A1 1.91634 0.00643 0.01986 0.03073 0.04864 1.96498 A2 1.91636 0.00643 0.01986 0.03072 0.04863 1.96499 A3 1.90478 -0.00650 -0.01949 -0.03101 -0.05219 1.85259 A4 1.91640 0.00643 0.01988 0.03067 0.04858 1.96498 A5 1.90489 -0.00652 -0.01956 -0.03113 -0.05240 1.85249 A6 1.90492 -0.00652 -0.01958 -0.03114 -0.05242 1.85250 A7 1.86598 -0.00097 -0.01588 0.02016 0.00414 1.87012 A8 1.86596 -0.00097 -0.01587 0.02017 0.00416 1.87012 A9 1.95368 0.00087 0.01485 -0.01868 -0.00399 1.94968 A10 1.86596 -0.00098 -0.01590 0.02011 0.00406 1.87003 A11 1.95329 0.00090 0.01493 -0.01848 -0.00371 1.94958 A12 1.95331 0.00090 0.01493 -0.01849 -0.00372 1.94959 D1 3.14153 0.00000 0.00000 0.00001 0.00000 3.14154 D2 -1.04716 0.00000 -0.00001 -0.00002 -0.00003 -1.04719 D3 1.04705 0.00000 0.00000 0.00003 0.00002 1.04708 D4 -1.04732 0.00000 0.00002 0.00007 0.00008 -1.04724 D5 1.04717 0.00000 0.00002 0.00004 0.00005 1.04722 D6 3.14138 0.00000 0.00002 0.00009 0.00010 3.14149 D7 1.04716 0.00000 -0.00001 -0.00004 -0.00004 1.04712 D8 -3.14154 0.00000 -0.00001 -0.00007 -0.00008 3.14157 D9 -1.04732 0.00000 -0.00001 -0.00002 -0.00002 -1.04734 Item Value Threshold Converged? Maximum Force 0.027935 0.000450 NO RMS Force 0.012299 0.000300 NO Maximum Displacement 0.093510 0.001800 NO RMS Displacement 0.043726 0.001200 NO Predicted change in Energy=-8.225314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.075050 2.091041 -0.000001 2 1 0 -0.074913 0.356220 -1.001627 3 1 0 -0.074939 0.356185 1.001571 4 1 0 2.240450 -0.001894 0.000045 5 1 0 2.240352 1.402733 -0.810951 6 1 0 2.240348 1.402803 0.810918 7 5 0 0.259772 0.934504 -0.000012 8 7 0 1.867647 0.934507 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.003212 0.000000 3 H 2.003216 2.003198 0.000000 4 H 3.121204 2.548037 2.547999 0.000000 5 H 2.548037 2.547940 3.121069 1.621940 0.000000 6 H 2.548004 3.121071 2.548001 1.621939 1.621869 7 B 1.204028 1.204018 1.204016 2.190873 2.190789 8 N 2.260893 2.260799 2.260804 1.007883 1.007864 6 7 8 6 H 0.000000 7 B 2.190797 0.000000 8 N 1.007865 1.607874 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 75.4810342 18.4343062 18.4341736 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2021317291 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 off. 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: "\\ic.ac.uk\homes\ec1911\Desktop\3rdyearlab\ECN_NH3BH3_OPT_631G_dp.chk" B after Tr= -0.005238 0.000053 -0.000006 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2586949. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2234684540 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000313250 0.003450416 0.000000209 2 1 0.000306562 -0.001731114 -0.002991803 3 1 0.000306444 -0.001731045 0.002992732 4 1 0.002663002 -0.009964798 0.000000107 5 1 0.002682228 0.004990816 -0.008649444 6 1 0.002681595 0.004991150 0.008648840 7 5 -0.014329992 0.000009587 -0.000001285 8 7 0.005376910 -0.000015012 0.000000644 ------------------------------------------------------------------- Cartesian Forces: Max 0.014329992 RMS 0.004960516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013403735 RMS 0.004424629 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=-8.23D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4575D-01 Trust test= 9.49D-01 RLast= 2.49D-01 DXMaxT set to 7.46D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05753 0.05754 0.06735 0.06735 Eigenvalues --- 0.13990 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16296 0.25172 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32660 0.45669 RFO step: Lambda=-1.64696360D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01595. Iteration 1 RMS(Cart)= 0.01458179 RMS(Int)= 0.00014420 Iteration 2 RMS(Cart)= 0.00018170 RMS(Int)= 0.00005261 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27528 0.00323 -0.00097 0.01922 0.01825 2.29354 R2 2.27526 0.00324 -0.00097 0.01925 0.01828 2.29354 R3 2.27526 0.00324 -0.00097 0.01925 0.01828 2.29354 R4 1.90462 0.01024 0.00143 0.01898 0.02041 1.92503 R5 1.90459 0.01027 0.00143 0.01906 0.02049 1.92508 R6 1.90459 0.01027 0.00143 0.01906 0.02049 1.92508 R7 3.03844 0.01340 -0.00168 0.05243 0.05075 3.08919 A1 1.96498 0.00142 -0.00078 0.01333 0.01243 1.97741 A2 1.96499 0.00142 -0.00078 0.01332 0.01243 1.97742 A3 1.85259 -0.00163 0.00083 -0.01533 -0.01460 1.83800 A4 1.96498 0.00141 -0.00077 0.01327 0.01237 1.97735 A5 1.85249 -0.00163 0.00084 -0.01533 -0.01460 1.83789 A6 1.85250 -0.00163 0.00084 -0.01534 -0.01461 1.83789 A7 1.87012 0.00114 -0.00007 0.00593 0.00585 1.87597 A8 1.87012 0.00115 -0.00007 0.00593 0.00585 1.87597 A9 1.94968 -0.00107 0.00006 -0.00559 -0.00554 1.94414 A10 1.87003 0.00114 -0.00006 0.00594 0.00586 1.87588 A11 1.94958 -0.00106 0.00006 -0.00545 -0.00541 1.94417 A12 1.94959 -0.00106 0.00006 -0.00546 -0.00541 1.94418 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D2 -1.04719 0.00000 0.00000 -0.00003 -0.00003 -1.04722 D3 1.04708 0.00000 0.00000 0.00004 0.00004 1.04712 D4 -1.04724 0.00000 0.00000 0.00004 0.00004 -1.04720 D5 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 D6 3.14149 0.00000 0.00000 0.00007 0.00007 3.14156 D7 1.04712 0.00000 0.00000 -0.00001 -0.00001 1.04711 D8 3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14153 D9 -1.04734 0.00000 0.00000 0.00002 0.00002 -1.04732 Item Value Threshold Converged? Maximum Force 0.013404 0.000450 NO RMS Force 0.004425 0.000300 NO Maximum Displacement 0.034736 0.001800 NO RMS Displacement 0.014521 0.001200 NO Predicted change in Energy=-8.285152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.079076 2.105126 -0.000006 2 1 0 -0.078918 0.349147 -1.013818 3 1 0 -0.078939 0.349122 1.013767 4 1 0 2.247680 -0.013973 0.000038 5 1 0 2.247710 1.408788 -0.821441 6 1 0 2.247699 1.408847 0.821415 7 5 0 0.241391 0.934511 -0.000014 8 7 0 1.876121 0.934531 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027628 0.000000 3 H 2.027630 2.027585 0.000000 4 H 3.147121 2.563751 2.563716 0.000000 5 H 2.563899 2.563796 3.147090 1.642887 0.000000 6 H 2.563868 3.147093 2.563837 1.642887 1.642857 7 B 1.213687 1.213691 1.213690 2.219193 2.219233 8 N 2.278834 2.278746 2.278745 1.018683 1.018709 6 7 8 6 H 0.000000 7 B 2.219237 0.000000 8 N 1.018709 1.634730 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.6322540 17.9774995 17.9773798 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7241810113 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 off. 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: "\\ic.ac.uk\homes\ec1911\Desktop\3rdyearlab\ECN_NH3BH3_OPT_631G_dp.chk" B after Tr= -0.002374 0.000009 -0.000002 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2586949. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2244534344 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000725779 -0.001137444 -0.000000012 2 1 0.000720891 0.000566691 0.000983076 3 1 0.000720694 0.000566861 -0.000982584 4 1 -0.000243702 -0.000480807 -0.000000076 5 1 -0.000241591 0.000231965 -0.000404853 6 1 -0.000241767 0.000231752 0.000405148 7 5 -0.008771323 0.000007272 -0.000000358 8 7 0.007331018 0.000013711 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.008771323 RMS 0.002388838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006603958 RMS 0.001352693 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= -9.85D-04 DEPred=-8.29D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.2542D+00 2.3482D-01 Trust test= 1.19D+00 RLast= 7.83D-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 0.06879 0.06879 Eigenvalues --- 0.11255 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16281 0.21354 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37458 0.45680 RFO step: Lambda=-2.01782243D-04 EMin= 8.94965547D-03 Quartic linear search produced a step of 0.27294. Iteration 1 RMS(Cart)= 0.00674480 RMS(Int)= 0.00005789 Iteration 2 RMS(Cart)= 0.00004350 RMS(Int)= 0.00004403 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29354 -0.00129 0.00498 -0.00394 0.00104 2.29457 R2 2.29354 -0.00128 0.00499 -0.00392 0.00106 2.29461 R3 2.29354 -0.00128 0.00499 -0.00392 0.00107 2.29461 R4 1.92503 0.00036 0.00557 -0.00534 0.00023 1.92526 R5 1.92508 0.00035 0.00559 -0.00540 0.00019 1.92527 R6 1.92508 0.00035 0.00559 -0.00540 0.00019 1.92527 R7 3.08919 0.00660 0.01385 0.02577 0.03962 3.12881 A1 1.97741 0.00045 0.00339 0.00408 0.00737 1.98478 A2 1.97742 0.00045 0.00339 0.00408 0.00737 1.98478 A3 1.83800 -0.00054 -0.00398 -0.00488 -0.00895 1.82904 A4 1.97735 0.00045 0.00338 0.00404 0.00731 1.98466 A5 1.83789 -0.00054 -0.00398 -0.00489 -0.00896 1.82892 A6 1.83789 -0.00054 -0.00399 -0.00489 -0.00896 1.82892 A7 1.87597 0.00038 0.00160 0.00234 0.00393 1.87989 A8 1.87597 0.00038 0.00160 0.00234 0.00393 1.87989 A9 1.94414 -0.00036 -0.00151 -0.00223 -0.00375 1.94039 A10 1.87588 0.00038 0.00160 0.00234 0.00393 1.87981 A11 1.94417 -0.00035 -0.00148 -0.00217 -0.00365 1.94052 A12 1.94418 -0.00036 -0.00148 -0.00217 -0.00366 1.94052 D1 3.14155 0.00000 0.00000 0.00001 0.00002 3.14156 D2 -1.04722 0.00000 -0.00001 0.00000 -0.00001 -1.04722 D3 1.04712 0.00000 0.00001 0.00003 0.00004 1.04716 D4 -1.04720 0.00000 0.00001 0.00003 0.00004 -1.04716 D5 1.04722 0.00000 0.00000 0.00002 0.00002 1.04724 D6 3.14156 0.00000 0.00002 0.00005 0.00006 -3.14156 D7 1.04711 0.00000 0.00000 0.00000 0.00000 1.04710 D8 3.14153 0.00000 -0.00001 -0.00001 -0.00002 3.14150 D9 -1.04732 0.00000 0.00001 0.00002 0.00002 -1.04730 Item Value Threshold Converged? Maximum Force 0.006604 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.024698 0.001800 NO RMS Displacement 0.006725 0.001200 NO Predicted change in Energy=-1.410618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.081803 2.108488 -0.000013 2 1 0 -0.081620 0.347441 -1.016719 3 1 0 -0.081640 0.347433 1.016678 4 1 0 2.252064 -0.015445 0.000028 5 1 0 2.252172 1.409530 -0.822700 6 1 0 2.252157 1.409572 0.822684 7 5 0 0.228321 0.934523 -0.000015 8 7 0 1.884016 0.934557 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.033464 0.000000 3 H 2.033463 2.033396 0.000000 4 H 3.155633 2.571292 2.571270 0.000000 5 H 2.571536 2.571432 3.155636 1.645428 0.000000 6 H 2.571514 3.155637 2.571455 1.645429 1.645384 7 B 1.214236 1.214255 1.214255 2.235614 2.235713 8 N 2.289663 2.289575 2.289574 1.018805 1.018810 6 7 8 6 H 0.000000 7 B 2.235714 0.000000 8 N 1.018810 1.655695 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.2878359 17.6694563 17.6692825 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5183875035 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 off. 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: "\\ic.ac.uk\homes\ec1911\Desktop\3rdyearlab\ECN_NH3BH3_OPT_631G_dp.chk" B after Tr= -0.000508 0.000014 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2586949. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246407920 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000478856 -0.001715563 -0.000000090 2 1 0.000475376 0.000860070 0.001486156 3 1 0.000475375 0.000860212 -0.001486117 4 1 -0.000203289 -0.000003627 -0.000000023 5 1 -0.000198966 0.000000967 -0.000006121 6 1 -0.000198972 0.000000763 0.000006256 7 5 -0.003660145 0.000001274 0.000000092 8 7 0.002831764 -0.000004095 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.003660145 RMS 0.001137568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002230537 RMS 0.000724567 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= 4.54D-02 DXNew= 1.2542D+00 1.3627D-01 Trust test= 1.33D+00 RLast= 4.54D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05845 0.05846 0.06965 0.06966 Eigenvalues --- 0.09128 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16236 0.19503 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.35037 0.47049 RFO step: Lambda=-3.47364095D-05 EMin= 8.94965439D-03 Quartic linear search produced a step of 0.47568. Iteration 1 RMS(Cart)= 0.00360570 RMS(Int)= 0.00001707 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00001638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29457 -0.00178 0.00049 -0.00545 -0.00496 2.28962 R2 2.29461 -0.00178 0.00051 -0.00545 -0.00495 2.28966 R3 2.29461 -0.00178 0.00051 -0.00545 -0.00495 2.28966 R4 1.92526 -0.00007 0.00011 -0.00007 0.00004 1.92530 R5 1.92527 -0.00007 0.00009 -0.00003 0.00006 1.92533 R6 1.92527 -0.00007 0.00009 -0.00003 0.00006 1.92533 R7 3.12881 0.00223 0.01885 0.00224 0.02109 3.14990 A1 1.98478 0.00003 0.00351 -0.00072 0.00275 1.98753 A2 1.98478 0.00003 0.00350 -0.00072 0.00275 1.98753 A3 1.82904 -0.00003 -0.00426 0.00088 -0.00341 1.82563 A4 1.98466 0.00003 0.00348 -0.00070 0.00274 1.98740 A5 1.82892 -0.00003 -0.00426 0.00088 -0.00341 1.82551 A6 1.82892 -0.00003 -0.00426 0.00088 -0.00341 1.82551 A7 1.87989 0.00018 0.00187 0.00052 0.00238 1.88228 A8 1.87989 0.00018 0.00187 0.00052 0.00238 1.88228 A9 1.94039 -0.00017 -0.00179 -0.00049 -0.00229 1.93810 A10 1.87981 0.00018 0.00187 0.00054 0.00240 1.88221 A11 1.94052 -0.00017 -0.00174 -0.00050 -0.00224 1.93828 A12 1.94052 -0.00017 -0.00174 -0.00050 -0.00224 1.93828 D1 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D2 -1.04722 0.00000 0.00000 0.00001 0.00000 -1.04722 D3 1.04716 0.00000 0.00002 0.00002 0.00004 1.04720 D4 -1.04716 0.00000 0.00002 0.00001 0.00003 -1.04714 D5 1.04724 0.00000 0.00001 0.00000 0.00001 1.04725 D6 -3.14156 0.00000 0.00003 0.00001 0.00004 -3.14152 D7 1.04710 0.00000 0.00000 0.00002 0.00002 1.04712 D8 3.14150 0.00000 -0.00001 0.00001 0.00000 3.14150 D9 -1.04730 0.00000 0.00001 0.00002 0.00003 -1.04726 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.012339 0.001800 NO RMS Displacement 0.003605 0.001200 NO Predicted change in Energy=-3.619583D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.083669 2.107000 -0.000023 2 1 0 -0.083479 0.348169 -1.015427 3 1 0 -0.083498 0.348178 1.015396 4 1 0 2.254533 -0.016291 0.000016 5 1 0 2.254680 1.409966 -0.823441 6 1 0 2.254663 1.409985 0.823438 7 5 0 0.221792 0.934524 -0.000016 8 7 0 1.888646 0.934567 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030894 0.000000 3 H 2.030894 2.030824 0.000000 4 H 3.158409 2.574929 2.574923 0.000000 5 H 2.575218 2.575123 3.158448 1.646903 0.000000 6 H 2.575211 3.158447 2.575127 1.646903 1.646878 7 B 1.211613 1.211637 1.211637 2.244123 2.244261 8 N 2.294477 2.294392 2.294392 1.018825 1.018842 6 7 8 6 H 0.000000 7 B 2.244260 0.000000 8 N 1.018842 1.666854 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.3475656 17.5126543 17.5125054 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4315541591 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 off. 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: "\\ic.ac.uk\homes\ec1911\Desktop\3rdyearlab\ECN_NH3BH3_OPT_631G_dp.chk" B after Tr= 0.000178 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2586949. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246858368 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000179034 -0.000771746 -0.000000068 2 1 0.000176867 0.000389926 0.000670192 3 1 0.000176913 0.000389973 -0.000670322 4 1 -0.000139953 0.000243464 -0.000000020 5 1 -0.000140185 -0.000126496 0.000216522 6 1 -0.000140141 -0.000126543 -0.000216484 7 5 -0.000646454 -0.000001013 0.000000201 8 7 0.000533919 0.000002434 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771746 RMS 0.000343980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794418 RMS 0.000277557 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= 2.47D-02 DXNew= 1.2542D+00 7.3987D-02 Trust test= 1.24D+00 RLast= 2.47D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05869 0.06998 0.06999 Eigenvalues --- 0.08340 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16109 0.18844 0.27791 0.31852 0.31855 Eigenvalues --- 0.31856 0.31862 0.47997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.05863091D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22686 -0.22686 Iteration 1 RMS(Cart)= 0.00100640 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28962 -0.00079 -0.00112 -0.00188 -0.00301 2.28661 R2 2.28966 -0.00079 -0.00112 -0.00189 -0.00301 2.28665 R3 2.28966 -0.00079 -0.00112 -0.00189 -0.00301 2.28665 R4 1.92530 -0.00028 0.00001 -0.00046 -0.00045 1.92485 R5 1.92533 -0.00028 0.00001 -0.00048 -0.00046 1.92487 R6 1.92533 -0.00028 0.00001 -0.00048 -0.00046 1.92487 R7 3.14990 0.00011 0.00478 -0.00236 0.00243 3.15233 A1 1.98753 -0.00003 0.00062 -0.00058 0.00004 1.98758 A2 1.98753 -0.00003 0.00062 -0.00058 0.00004 1.98758 A3 1.82563 0.00003 -0.00077 0.00072 -0.00006 1.82557 A4 1.98740 -0.00003 0.00062 -0.00056 0.00006 1.98745 A5 1.82551 0.00003 -0.00077 0.00072 -0.00006 1.82545 A6 1.82551 0.00003 -0.00077 0.00072 -0.00006 1.82545 A7 1.88228 0.00004 0.00054 -0.00008 0.00046 1.88274 A8 1.88228 0.00004 0.00054 -0.00008 0.00046 1.88274 A9 1.93810 -0.00004 -0.00052 0.00009 -0.00043 1.93767 A10 1.88221 0.00004 0.00054 -0.00009 0.00046 1.88267 A11 1.93828 -0.00004 -0.00051 0.00007 -0.00044 1.93784 A12 1.93828 -0.00004 -0.00051 0.00007 -0.00044 1.93784 D1 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D2 -1.04722 0.00000 0.00000 0.00001 0.00001 -1.04721 D3 1.04720 0.00000 0.00001 -0.00001 0.00000 1.04721 D4 -1.04714 0.00000 0.00001 -0.00001 0.00000 -1.04714 D5 1.04725 0.00000 0.00000 0.00000 0.00000 1.04725 D6 -3.14152 0.00000 0.00001 -0.00001 0.00000 -3.14152 D7 1.04712 0.00000 0.00000 0.00001 0.00001 1.04713 D8 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 D9 -1.04726 0.00000 0.00001 0.00000 0.00001 -1.04725 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.002879 0.001800 NO RMS Displacement 0.001006 0.001200 YES Predicted change in Energy=-3.960796D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.083832 2.105477 -0.000025 2 1 0 -0.083641 0.348932 -1.014111 3 1 0 -0.083660 0.348945 1.014082 4 1 0 2.254694 -0.016228 0.000013 5 1 0 2.254831 1.409934 -0.823378 6 1 0 2.254814 1.409949 0.823378 7 5 0 0.221161 0.934522 -0.000015 8 7 0 1.889301 0.934567 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028255 0.000000 3 H 2.028255 2.028193 0.000000 4 H 3.157583 2.574800 2.574798 0.000000 5 H 2.575079 2.574987 3.157609 1.646788 0.000000 6 H 2.575076 3.157609 2.574988 1.646788 1.646756 7 B 1.210022 1.210045 1.210046 2.244812 2.244940 8 N 2.294402 2.294316 2.294316 1.018588 1.018597 6 7 8 6 H 0.000000 7 B 2.244940 0.000000 8 N 1.018597 1.668140 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4667196 17.4986274 17.4984813 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4345726288 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 off. 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: "\\ic.ac.uk\homes\ec1911\Desktop\3rdyearlab\ECN_NH3BH3_OPT_631G_dp.chk" B after Tr= 0.000148 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2586949. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246903214 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000041535 -0.000112398 -0.000000034 2 1 0.000038958 0.000059728 0.000099260 3 1 0.000038983 0.000059750 -0.000099330 4 1 -0.000053471 0.000097597 -0.000000016 5 1 -0.000050806 -0.000050280 0.000083869 6 1 -0.000050785 -0.000050301 -0.000083876 7 5 -0.000020869 -0.000000302 0.000000097 8 7 0.000056453 -0.000003796 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112398 RMS 0.000059358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121340 RMS 0.000057204 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= -4.48D-06 DEPred=-3.96D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-03 DXNew= 1.2542D+00 1.7715D-02 Trust test= 1.13D+00 RLast= 5.91D-03 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05872 0.05873 0.06999 0.07000 Eigenvalues --- 0.08058 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16049 0.19829 0.23570 0.31852 0.31855 Eigenvalues --- 0.31856 0.31862 0.45673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.69594206D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26890 -0.32619 0.05729 Iteration 1 RMS(Cart)= 0.00029422 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28661 -0.00012 -0.00052 0.00002 -0.00051 2.28610 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 1.92485 -0.00011 -0.00012 -0.00014 -0.00026 1.92459 R5 1.92487 -0.00011 -0.00013 -0.00012 -0.00025 1.92462 R6 1.92487 -0.00011 -0.00013 -0.00012 -0.00025 1.92462 R7 3.15233 -0.00010 -0.00056 -0.00001 -0.00056 3.15176 A1 1.98758 0.00001 -0.00015 0.00016 0.00002 1.98759 A2 1.98758 0.00001 -0.00015 0.00016 0.00002 1.98759 A3 1.82557 -0.00001 0.00018 -0.00021 -0.00003 1.82554 A4 1.98745 0.00001 -0.00014 0.00017 0.00003 1.98748 A5 1.82545 -0.00001 0.00018 -0.00021 -0.00003 1.82543 A6 1.82545 -0.00001 0.00018 -0.00021 -0.00003 1.82543 A7 1.88274 0.00001 -0.00001 0.00010 0.00009 1.88283 A8 1.88274 0.00001 -0.00001 0.00010 0.00009 1.88283 A9 1.93767 -0.00001 0.00002 -0.00010 -0.00008 1.93759 A10 1.88267 0.00001 -0.00001 0.00010 0.00009 1.88276 A11 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93776 A12 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93776 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D3 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D4 -1.04714 0.00000 0.00000 0.00000 0.00000 -1.04714 D5 1.04725 0.00000 0.00000 0.00000 0.00000 1.04725 D6 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D7 1.04713 0.00000 0.00000 0.00000 0.00000 1.04714 D8 3.14151 0.00000 0.00000 0.00000 0.00001 3.14152 D9 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000508 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-1.612062D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.21 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.21 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.21 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.0186 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.0186 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.0186 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 113.8797 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8797 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5977 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8726 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5908 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5908 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8729 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8729 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0204 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8692 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0303 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0303 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9998 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0008 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0004 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9965 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0029 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9958 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9961 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9955 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.083832 2.105477 -0.000025 2 1 0 -0.083641 0.348932 -1.014111 3 1 0 -0.083660 0.348945 1.014082 4 1 0 2.254694 -0.016228 0.000013 5 1 0 2.254831 1.409934 -0.823378 6 1 0 2.254814 1.409949 0.823378 7 5 0 0.221161 0.934522 -0.000015 8 7 0 1.889301 0.934567 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028255 0.000000 3 H 2.028255 2.028193 0.000000 4 H 3.157583 2.574800 2.574798 0.000000 5 H 2.575079 2.574987 3.157609 1.646788 0.000000 6 H 2.575076 3.157609 2.574988 1.646788 1.646756 7 B 1.210022 1.210045 1.210046 2.244812 2.244940 8 N 2.294402 2.294316 2.294316 1.018588 1.018597 6 7 8 6 H 0.000000 7 B 2.244940 0.000000 8 N 1.018597 1.668140 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4667196 17.4986274 17.4984813 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41342 -6.67466 -0.94738 -0.54785 -0.54783 Alpha occ. eigenvalues -- -0.50375 -0.34681 -0.26700 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10582 0.18566 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80135 0.88739 0.95654 0.95656 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54901 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76066 1.76069 2.00515 2.08657 Alpha virt. eigenvalues -- 2.18091 2.18093 2.27031 2.27033 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44314 2.44792 2.69149 2.69152 Alpha virt. eigenvalues -- 2.72442 2.90644 2.90647 3.04020 3.16344 Alpha virt. eigenvalues -- 3.21875 3.21878 3.40165 3.40169 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766703 -0.020035 -0.020035 0.003399 -0.001438 -0.001438 2 H -0.020035 0.766740 -0.020045 -0.001438 -0.001439 0.003400 3 H -0.020035 -0.020045 0.766740 -0.001438 0.003400 -0.001439 4 H 0.003399 -0.001438 -0.001438 0.418944 -0.021354 -0.021354 5 H -0.001438 -0.001439 0.003400 -0.021354 0.418967 -0.021359 6 H -0.001438 0.003400 -0.001439 -0.021354 -0.021359 0.418967 7 B 0.417344 0.417339 0.417339 -0.017534 -0.017532 -0.017532 8 N -0.027543 -0.027549 -0.027549 0.338494 0.338483 0.338483 7 8 1 H 0.417344 -0.027543 2 H 0.417339 -0.027549 3 H 0.417339 -0.027549 4 H -0.017534 0.338494 5 H -0.017532 0.338483 6 H -0.017532 0.338483 7 B 3.582045 0.182831 8 N 0.182831 6.475975 Mulliken charges: 1 1 H -0.116957 2 H -0.116972 3 H -0.116972 4 H 0.302283 5 H 0.302271 6 H 0.302271 7 B 0.035698 8 N -0.591623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315203 8 N 0.315203 Electronic spatial extent (au): = 250.7082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5648 Y= 0.0002 Z= 0.0001 Tot= 5.5648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2204 YY= -15.5744 ZZ= -15.5751 XY= 5.2007 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2362 YY= -4.1177 ZZ= -4.1185 XY= 5.2007 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1820 YYY= -45.2559 ZZZ= 0.0005 XYY= -5.0665 XXY= -3.0085 XXZ= 0.0001 XZZ= -9.9274 YZZ= -12.9633 YYZ= 0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -116.5724 YYYY= -121.8565 ZZZZ= -34.2962 XXXY= -14.1856 XXXZ= -0.0001 YYYX= -25.9170 YYYZ= 0.0006 ZZZX= 0.0000 ZZZY= 0.0004 XXYY= -28.4402 XXZZ= -25.6297 YYZZ= -22.0588 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= -6.6499 N-N= 4.043457262884D+01 E-N=-2.729557696492D+02 KE= 8.236639982290D+01 1|1| IMPERIAL COLLEGE-CHWS-120|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|EC1911|23 -Jan-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity nosymm||NH3BH3 O ptimisation||0,1|H,-0.0838316716,2.1054765185,-0.0000251056|H,-0.08364 09555,0.3489320099,-1.0141107038|H,-0.0836599476,0.3489447775,1.014081 9571|H,2.2546935049,-0.0162277091,0.0000129033|H,2.254830859,1.4099344 659,-0.8233779761|H,2.2548144858,1.4099494641,0.823377705|B,0.22116099 26,0.9345224625,-0.0000153336|N,1.8893005323,0.9345667705,0.0000005537 ||Version=EM64W-G09RevD.01|HF=-83.2246903|RMSD=1.642e-009|RMSF=5.936e- 005|Dipole=2.1893454,0.0000858,0.0000208|Quadrupole=6.1234305,-3.06142 87,-3.0620018,3.8666294,0.0000156,0.000037|PG=C01 [X(B1H6N1)]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 19:18:03 2014.