Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4396. 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 24-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\by416\Desktop\MO lab\By416_NH3BH3_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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=2,38=5/2; 7//1,2,3,16; 1/14=-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 OPT ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.51334 2.15331 0. H -2.51356 0.58603 -0.90492 H -2.51362 0.58599 0.90486 H -0.22248 0.0637 0.00006 H -0.22295 1.63092 -0.90498 H -0.22294 1.631 0.90492 N -0.61798 1.10837 0. B -2.11823 1.10837 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1171 estimate D2E/DX2 ! ! R2 R(2,8) 1.1171 estimate D2E/DX2 ! ! R3 R(3,8) 1.1171 estimate D2E/DX2 ! ! R4 R(4,7) 1.117 estimate D2E/DX2 ! ! R5 R(5,7) 1.1172 estimate D2E/DX2 ! ! R6 R(6,7) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5002 estimate D2E/DX2 ! ! A1 A(4,7,5) 108.1971 estimate D2E/DX2 ! ! A2 A(4,7,6) 108.1957 estimate D2E/DX2 ! ! A3 A(4,7,8) 110.7359 estimate D2E/DX2 ! ! A4 A(5,7,6) 108.1987 estimate D2E/DX2 ! ! A5 A(5,7,8) 110.7071 estimate D2E/DX2 ! ! A6 A(6,7,8) 110.7081 estimate D2E/DX2 ! ! A7 A(1,8,2) 108.191 estimate D2E/DX2 ! ! A8 A(1,8,3) 108.1922 estimate D2E/DX2 ! ! A9 A(1,8,7) 110.7128 estimate D2E/DX2 ! ! A10 A(2,8,3) 108.193 estimate D2E/DX2 ! ! A11 A(2,8,7) 110.7248 estimate D2E/DX2 ! ! A12 A(3,8,7) 110.7282 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.9967 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0088 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 59.9984 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -59.9975 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 59.997 estimate D2E/DX2 ! ! D6 D(5,7,8,3) -179.9958 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.992 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 179.9866 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -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 -2.513341 2.153305 0.000000 2 1 0 -2.513563 0.586032 -0.904922 3 1 0 -2.513622 0.585987 0.904863 4 1 0 -0.222477 0.063695 0.000060 5 1 0 -0.222955 1.630916 -0.904978 6 1 0 -0.222937 1.630998 0.904921 7 7 0 -0.617977 1.108374 0.000000 8 5 0 -2.118227 1.108374 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 N 2.164321 2.164479 2.164517 1.117038 1.117174 8 B 1.117137 1.117146 1.117140 2.164537 2.164276 6 7 8 6 H 0.000000 7 N 1.117173 0.000000 8 B 2.164288 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 7 0 0.666793 -0.000004 -0.000041 8 5 0 -0.833457 -0.000009 -0.000035 --------------------------------------------------------------------- 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=2589627. 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) = -83.1836791095 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -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 N -0.028921 -0.028910 -0.028905 0.321677 0.321685 0.321681 8 B 0.422627 0.422634 0.422636 -0.033097 -0.033125 -0.033124 7 8 1 H -0.028921 0.422627 2 H -0.028910 0.422634 3 H -0.028905 0.422636 4 H 0.321677 -0.033097 5 H 0.321685 -0.033125 6 H 0.321681 -0.033124 7 N 6.402948 0.250717 8 B 0.250717 3.638200 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 N -0.531971 8 B -0.057467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.371450 8 B -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=-2.756666904980D+02 KE= 8.241610980503D+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 -0.011209715 0.052307159 0.000000965 2 1 -0.011209173 -0.026148205 -0.045294624 3 1 -0.011209830 -0.026150784 0.045295974 4 1 -0.015274852 0.058001706 -0.000005268 5 1 -0.015247366 -0.029036490 0.050294841 6 1 -0.015248143 -0.029039150 -0.050290145 7 7 0.096455603 0.000082159 0.000003338 8 5 -0.017056523 -0.000016396 -0.000005082 ------------------------------------------------------------------- Cartesian Forces: Max 0.096455603 RMS 0.034752761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059714610 RMS 0.028228536 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=-6.00956496D-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 1.88840 -0.00660 0.00000 -0.02221 -0.02242 1.86598 A2 1.88837 -0.00660 0.00000 -0.02221 -0.02241 1.86596 A3 1.93271 0.00630 0.00000 0.02117 0.02095 1.95366 A4 1.88842 -0.00662 0.00000 -0.02225 -0.02245 1.86597 A5 1.93220 0.00634 0.00000 0.02131 0.02109 1.95329 A6 1.93222 0.00634 0.00000 0.02131 0.02109 1.95331 A7 1.88829 0.00846 0.00000 0.02845 0.02807 1.91636 A8 1.88831 0.00846 0.00000 0.02845 0.02807 1.91638 A9 1.93230 -0.00808 0.00000 -0.02718 -0.02756 1.90474 A10 1.88832 0.00846 0.00000 0.02846 0.02808 1.91640 A11 1.93251 -0.00810 0.00000 -0.02724 -0.02762 1.90489 A12 1.93257 -0.00810 0.00000 -0.02726 -0.02765 1.90493 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04735 0.00000 0.00000 0.00002 0.00002 -1.04733 D3 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D4 -1.04715 0.00000 0.00000 -0.00002 -0.00002 -1.04717 D5 1.04715 0.00000 0.00000 0.00001 0.00001 1.04716 D6 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D7 1.04706 0.00000 0.00000 0.00000 0.00000 1.04706 D8 3.14136 0.00000 0.00000 0.00003 0.00003 3.14139 D9 -1.04731 0.00000 0.00000 0.00000 0.00000 -1.04731 Item Value Threshold Converged? Maximum Force 0.059715 0.000450 NO RMS Force 0.028229 0.000300 NO Maximum Displacement 0.124330 0.001800 NO RMS Displacement 0.060118 0.001200 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 -2.531938 2.215508 0.000000 2 1 0 -2.532079 0.554924 -0.958796 3 1 0 -2.532124 0.554878 0.958736 4 1 0 -0.201542 0.129488 0.000054 5 1 0 -0.201899 1.598003 -0.847921 6 1 0 -0.201887 1.598082 0.847875 7 7 0 -0.595806 1.108411 0.000001 8 5 0 -2.147820 1.108390 -0.000005 --------------------------------------------------------------------- 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 N 2.230307 2.230425 2.230448 1.055336 1.055385 8 B 1.171861 1.171862 1.171857 2.178588 2.178370 6 7 8 6 H 0.000000 7 N 1.055386 0.000000 8 B 2.178383 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 0.143223 1.097797 2 1 0 -1.248139 0.879117 -0.672877 3 1 0 -1.248171 -1.022305 -0.424835 4 1 0 1.082397 -0.126706 -0.970724 5 1 0 1.082060 0.904136 0.375739 6 1 0 1.082083 -0.777397 0.595217 7 7 0 0.688150 -0.000004 -0.000029 8 5 0 -0.863864 -0.000007 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5287324 19.1468911 19.1467777 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 41.3771625028 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: "\\icnas4.cc.ic.ac.uk\by416\Desktop\MO lab\By416_NH3BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999612 0.027867 -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=2589627. 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) = -83.2156699442 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -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 0.020430665 0.000000847 2 1 -0.000941944 -0.010215175 -0.017691672 3 1 -0.000941918 -0.010215790 0.017693395 4 1 -0.008843317 0.024558948 -0.000002224 5 1 -0.008832357 -0.012300033 0.021303348 6 1 -0.008833373 -0.012301725 -0.021301765 7 7 0.054439696 0.000048742 0.000002123 8 5 -0.025101601 -0.000005632 -0.000004051 ------------------------------------------------------------------- Cartesian Forces: Max 0.054439696 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 0.027930650 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=-1.86702754D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70805. Iteration 1 RMS(Cart)= 0.04358316 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 1.86598 -0.00097 -0.01587 0.02009 0.00407 1.87005 A2 1.86596 -0.00097 -0.01587 0.02009 0.00408 1.87004 A3 1.95366 0.00088 0.01484 -0.01857 -0.00389 1.94977 A4 1.86597 -0.00098 -0.01590 0.02010 0.00406 1.87003 A5 1.95329 0.00091 0.01493 -0.01846 -0.00369 1.94961 A6 1.95331 0.00091 0.01493 -0.01847 -0.00369 1.94962 A7 1.91636 0.00643 0.01987 0.03069 0.04861 1.96496 A8 1.91638 0.00643 0.01987 0.03068 0.04859 1.96497 A9 1.90474 -0.00650 -0.01952 -0.03104 -0.05225 1.85249 A10 1.91640 0.00643 0.01988 0.03067 0.04859 1.96499 A11 1.90489 -0.00651 -0.01956 -0.03107 -0.05233 1.85256 A12 1.90493 -0.00652 -0.01957 -0.03108 -0.05236 1.85257 D1 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04733 0.00000 0.00002 0.00003 0.00004 -1.04728 D3 1.04716 0.00000 0.00000 -0.00001 -0.00001 1.04715 D4 -1.04717 0.00000 -0.00001 -0.00003 -0.00004 -1.04721 D5 1.04716 0.00000 0.00001 0.00000 0.00000 1.04716 D6 -3.14154 0.00000 -0.00001 -0.00004 -0.00005 -3.14159 D7 1.04706 0.00000 0.00000 0.00004 0.00004 1.04710 D8 3.14139 0.00000 0.00002 0.00007 0.00009 3.14147 D9 -1.04731 0.00000 0.00000 0.00003 0.00003 -1.04728 Item Value Threshold Converged? Maximum Force 0.027931 0.000450 NO RMS Force 0.012298 0.000300 NO Maximum Displacement 0.093458 0.001800 NO RMS Displacement 0.043718 0.001200 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 -2.521053 2.264963 -0.000002 2 1 0 -2.521076 0.530178 -1.001622 3 1 0 -2.521100 0.530145 1.001567 4 1 0 -0.205558 0.172089 0.000047 5 1 0 -0.205753 1.576682 -0.810954 6 1 0 -0.205759 1.576747 0.810920 7 7 0 -0.578472 1.108465 0.000001 8 5 0 -2.186324 1.108415 -0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.003179 0.000000 3 H 2.003181 2.003189 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 N 2.260776 2.260835 2.260839 1.007901 1.007866 8 B 1.204013 1.204009 1.204008 2.190923 2.190789 6 7 8 6 H 0.000000 7 N 1.007866 0.000000 8 B 2.190795 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 1.140634 0.191187 2 1 0 -1.234367 -0.404725 -1.083407 3 1 0 -1.234372 -0.735875 0.892221 4 1 0 1.081151 -0.923519 -0.154740 5 1 0 1.080987 0.595807 -0.722411 6 1 0 1.080996 0.327783 0.877163 7 7 0 0.708263 -0.000007 -0.000001 8 5 0 -0.899589 -0.000012 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4828897 18.4344499 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 41.2022883718 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: "\\icnas4.cc.ic.ac.uk\by416\Desktop\MO lab\By416_NH3BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.803587 0.595187 -0.000002 0.000001 Ang= 73.05 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=2589627. 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) = -83.2234684287 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -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 0.003457467 0.000000377 2 1 0.000303943 -0.001729670 -0.002994573 3 1 0.000304089 -0.001729773 0.002995105 4 1 0.002669153 -0.009961594 -0.000000515 5 1 0.002684211 0.004993264 -0.008652084 6 1 0.002683472 0.004994337 0.008651405 7 7 0.005359634 -0.000023738 0.000001384 8 5 -0.014307082 -0.000000294 -0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.014307082 RMS 0.004957808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013396470 RMS 0.004424350 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=-1.64597685D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01614. Iteration 1 RMS(Cart)= 0.01458079 RMS(Int)= 0.00014352 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 1.87005 0.00114 -0.00007 0.00591 0.00583 1.87588 A2 1.87004 0.00114 -0.00007 0.00592 0.00584 1.87588 A3 1.94977 -0.00106 0.00006 -0.00554 -0.00550 1.94427 A4 1.87003 0.00114 -0.00007 0.00592 0.00585 1.87588 A5 1.94961 -0.00105 0.00006 -0.00545 -0.00541 1.94420 A6 1.94962 -0.00106 0.00006 -0.00546 -0.00541 1.94421 A7 1.96496 0.00141 -0.00078 0.01329 0.01238 1.97735 A8 1.96497 0.00141 -0.00078 0.01328 0.01238 1.97735 A9 1.85249 -0.00162 0.00084 -0.01528 -0.01454 1.83795 A10 1.96499 0.00141 -0.00078 0.01328 0.01237 1.97736 A11 1.85256 -0.00163 0.00084 -0.01532 -0.01457 1.83799 A12 1.85257 -0.00163 0.00085 -0.01533 -0.01458 1.83799 D1 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D2 -1.04728 0.00000 0.00000 0.00002 0.00002 -1.04726 D3 1.04715 0.00000 0.00000 0.00000 0.00000 1.04716 D4 -1.04721 0.00000 0.00000 -0.00002 -0.00002 -1.04723 D5 1.04716 0.00000 0.00000 -0.00001 -0.00001 1.04715 D6 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D7 1.04710 0.00000 0.00000 0.00003 0.00003 1.04713 D8 3.14147 0.00000 0.00000 0.00004 0.00004 3.14152 D9 -1.04728 0.00000 0.00000 0.00002 0.00002 -1.04726 Item Value Threshold Converged? Maximum Force 0.013396 0.000450 NO RMS Force 0.004424 0.000300 NO Maximum Displacement 0.034696 0.001800 NO RMS Displacement 0.014520 0.001200 NO Predicted change in Energy=-8.280457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.525121 2.279039 -0.000003 2 1 0 -2.525097 0.523126 -1.013813 3 1 0 -2.525115 0.523100 1.013760 4 1 0 -0.198291 0.160006 0.000041 5 1 0 -0.198389 1.582727 -0.821448 6 1 0 -0.198401 1.582791 0.821420 7 7 0 -0.569998 1.108475 0.000002 8 5 0 -2.204685 1.108420 -0.000015 --------------------------------------------------------------------- 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 N 2.278755 2.278786 2.278784 1.018705 1.018719 8 B 1.213684 1.213680 1.213679 2.219258 2.219221 6 7 8 6 H 0.000000 7 N 1.018719 0.000000 8 B 2.219225 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 0.009000 1.170592 2 1 0 -1.237138 1.009256 -0.593078 3 1 0 -1.237135 -1.018257 -0.577488 4 1 0 1.089666 -0.007341 -0.948460 5 1 0 1.089609 0.825082 0.467892 6 1 0 1.089615 -0.817737 0.480608 7 7 0 0.717992 0.000000 -0.000007 8 5 0 -0.916694 -0.000001 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6347146 17.9777343 17.9777137 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 40.7243467122 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: "\\icnas4.cc.ic.ac.uk\by416\Desktop\MO lab\By416_NH3BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.765796 -0.643084 -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=2589627. 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) = -83.2244526278 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -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 0.000719855 -0.001132647 -0.000000078 2 1 0.000720713 0.000565229 0.000979650 3 1 0.000720433 0.000565276 -0.000979174 4 1 -0.000242234 -0.000476631 -0.000000196 5 1 -0.000244034 0.000232378 -0.000402080 6 1 -0.000244407 0.000232189 0.000402175 7 7 0.007327200 0.000012355 -0.000000127 8 5 -0.008757525 0.000001851 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.008757525 RMS 0.002385859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006596524 RMS 0.001350753 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=-2.01222735D-04 EMin= 8.94965552D-03 Quartic linear search produced a step of 0.27215. Iteration 1 RMS(Cart)= 0.00673309 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 1.87588 0.00038 0.00159 0.00234 0.00392 1.87980 A2 1.87588 0.00038 0.00159 0.00234 0.00392 1.87980 A3 1.94427 -0.00036 -0.00150 -0.00222 -0.00372 1.94055 A4 1.87588 0.00038 0.00159 0.00234 0.00392 1.87980 A5 1.94420 -0.00036 -0.00147 -0.00218 -0.00366 1.94054 A6 1.94421 -0.00036 -0.00147 -0.00218 -0.00366 1.94054 A7 1.97735 0.00045 0.00337 0.00406 0.00733 1.98467 A8 1.97735 0.00045 0.00337 0.00406 0.00733 1.98467 A9 1.83795 -0.00053 -0.00396 -0.00486 -0.00890 1.82905 A10 1.97736 0.00045 0.00337 0.00406 0.00732 1.98468 A11 1.83799 -0.00054 -0.00397 -0.00489 -0.00894 1.82905 A12 1.83799 -0.00054 -0.00397 -0.00489 -0.00894 1.82905 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14156 D2 -1.04726 0.00000 0.00001 0.00002 0.00002 -1.04723 D3 1.04716 0.00000 0.00000 0.00001 0.00001 1.04716 D4 -1.04723 0.00000 -0.00001 0.00001 0.00000 -1.04723 D5 1.04715 0.00000 0.00000 0.00001 0.00001 1.04716 D6 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14156 D7 1.04713 0.00000 0.00001 0.00002 0.00003 1.04716 D8 3.14152 0.00000 0.00001 0.00003 0.00004 3.14155 D9 -1.04726 0.00000 0.00001 0.00001 0.00002 -1.04724 Item Value Threshold Converged? Maximum Force 0.006597 0.000450 NO RMS Force 0.001351 0.000300 NO Maximum Displacement 0.024633 0.001800 NO RMS Displacement 0.006713 0.001200 NO Predicted change in Energy=-1.406250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.527868 2.282395 -0.000010 2 1 0 -2.527795 0.521439 -1.016715 3 1 0 -2.527814 0.521425 1.016671 4 1 0 -0.193891 0.158532 0.000031 5 1 0 -0.193941 1.583462 -0.822702 6 1 0 -0.193957 1.583511 0.822683 7 7 0 -0.562110 1.108489 0.000001 8 5 0 -2.217720 1.108430 -0.000015 --------------------------------------------------------------------- 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 N 2.289598 2.289598 2.289597 1.018825 1.018817 8 B 1.214243 1.214242 1.214242 2.235663 2.235655 6 7 8 6 H 0.000000 7 N 1.018817 0.000000 8 B 2.235654 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 -1.164936 0.145401 2 1 0 -1.239568 0.708390 0.936164 3 1 0 -1.239567 0.456547 -1.081566 4 1 0 1.094334 0.942651 -0.117691 5 1 0 1.094326 -0.369402 0.875200 6 1 0 1.094325 -0.573249 -0.757508 7 7 0 0.726147 -0.000001 0.000000 8 5 0 -0.929462 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2910780 17.6702007 17.6701911 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 40.5189288338 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: "\\icnas4.cc.ic.ac.uk\by416\Desktop\MO lab\By416_NH3BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.747066 -0.664750 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=2589627. 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) = -83.2246393822 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -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 0.000477642 -0.001712880 -0.000000255 2 1 0.000477081 0.000856232 0.001483357 3 1 0.000477213 0.000856320 -0.001483570 4 1 -0.000203568 -0.000000741 0.000000067 5 1 -0.000200820 0.000003690 -0.000006022 6 1 -0.000200651 0.000003253 0.000006774 7 7 0.002835763 -0.000006071 -0.000000983 8 5 -0.003662660 0.000000197 0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662660 RMS 0.001137687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002230724 RMS 0.000723771 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=-3.46540041D-05 EMin= 8.94965423D-03 Quartic linear search produced a step of 0.47922. Iteration 1 RMS(Cart)= 0.00361030 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 1.87980 0.00018 0.00188 0.00054 0.00241 1.88221 A2 1.87980 0.00018 0.00188 0.00053 0.00241 1.88221 A3 1.94055 -0.00017 -0.00178 -0.00050 -0.00229 1.93825 A4 1.87980 0.00018 0.00188 0.00054 0.00241 1.88221 A5 1.94054 -0.00017 -0.00175 -0.00051 -0.00227 1.93827 A6 1.94054 -0.00017 -0.00176 -0.00051 -0.00227 1.93827 A7 1.98467 0.00003 0.00351 -0.00070 0.00278 1.98745 A8 1.98467 0.00003 0.00351 -0.00069 0.00278 1.98745 A9 1.82905 -0.00003 -0.00427 0.00085 -0.00345 1.82560 A10 1.98468 0.00003 0.00351 -0.00070 0.00277 1.98745 A11 1.82905 -0.00003 -0.00428 0.00086 -0.00345 1.82560 A12 1.82905 -0.00003 -0.00428 0.00086 -0.00345 1.82559 D1 3.14156 0.00000 0.00001 0.00002 0.00003 3.14158 D2 -1.04723 0.00000 0.00001 0.00002 0.00003 -1.04721 D3 1.04716 0.00000 0.00000 0.00002 0.00002 1.04718 D4 -1.04723 0.00000 0.00000 0.00002 0.00002 -1.04721 D5 1.04716 0.00000 0.00001 0.00002 0.00002 1.04719 D6 3.14156 0.00000 0.00000 0.00002 0.00002 3.14157 D7 1.04716 0.00000 0.00001 0.00002 0.00004 1.04719 D8 3.14155 0.00000 0.00002 0.00002 0.00004 3.14159 D9 -1.04724 0.00000 0.00001 0.00002 0.00003 -1.04721 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.012401 0.001800 NO RMS Displacement 0.003610 0.001200 NO Predicted change in Energy=-3.618268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.529726 2.280927 -0.000023 2 1 0 -2.529644 0.522159 -1.015437 3 1 0 -2.529661 0.522165 1.015406 4 1 0 -0.191420 0.157680 0.000017 5 1 0 -0.191441 1.583904 -0.823444 6 1 0 -0.191459 1.583926 0.823440 7 7 0 -0.557465 1.108492 0.000000 8 5 0 -2.224282 1.108431 -0.000015 --------------------------------------------------------------------- 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 N 2.294432 2.294426 2.294425 1.018839 1.018847 8 B 1.211628 1.211628 1.211628 2.244205 2.244227 6 7 8 6 H 0.000000 7 N 1.018848 0.000000 8 B 2.244224 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 -0.238980 -1.147897 2 1 0 -1.241507 -0.874616 0.780912 3 1 0 -1.241506 1.113597 0.366988 4 1 0 1.096712 0.193806 0.930865 5 1 0 1.096737 -0.903056 -0.297587 6 1 0 1.096734 0.709254 -0.633270 7 7 0 0.730703 0.000000 0.000000 8 5 0 -0.936115 0.000000 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3492163 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 40.4316843249 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: "\\icnas4.cc.ic.ac.uk\by416\Desktop\MO lab\By416_NH3BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.735182 -0.677870 0.000001 -0.000001 Ang= -85.35 deg. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2246844144 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000176565 -0.000773908 0.000000051 2 1 0.000176423 0.000387042 0.000670350 3 1 0.000176267 0.000387427 -0.000670290 4 1 -0.000137579 0.000243316 -0.000000043 5 1 -0.000140603 -0.000124762 0.000216223 6 1 -0.000140678 -0.000125112 -0.000216880 7 7 0.000525885 0.000006098 0.000000669 8 5 -0.000636280 -0.000000099 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773908 RMS 0.000342479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793620 RMS 0.000277281 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=-4.04410238D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22251 -0.22251 Iteration 1 RMS(Cart)= 0.00100498 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 1.88221 0.00004 0.00054 -0.00008 0.00045 1.88266 A2 1.88221 0.00004 0.00054 -0.00008 0.00045 1.88266 A3 1.93825 -0.00004 -0.00051 0.00009 -0.00042 1.93783 A4 1.88221 0.00004 0.00054 -0.00009 0.00045 1.88266 A5 1.93827 -0.00004 -0.00050 0.00007 -0.00043 1.93784 A6 1.93827 -0.00004 -0.00051 0.00008 -0.00043 1.93784 A7 1.98745 -0.00003 0.00062 -0.00059 0.00003 1.98748 A8 1.98745 -0.00003 0.00062 -0.00059 0.00003 1.98748 A9 1.82560 0.00003 -0.00077 0.00073 -0.00004 1.82557 A10 1.98745 -0.00003 0.00062 -0.00059 0.00003 1.98748 A11 1.82560 0.00003 -0.00077 0.00073 -0.00004 1.82556 A12 1.82559 0.00003 -0.00077 0.00074 -0.00003 1.82556 D1 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D2 -1.04721 0.00000 0.00001 0.00000 0.00001 -1.04720 D3 1.04718 0.00000 0.00000 0.00000 0.00001 1.04719 D4 -1.04721 0.00000 0.00000 0.00000 0.00001 -1.04720 D5 1.04719 0.00000 0.00001 0.00000 0.00001 1.04719 D6 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D7 1.04719 0.00000 0.00001 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 D9 -1.04721 0.00000 0.00001 0.00000 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.002881 0.001800 NO RMS Displacement 0.001005 0.001200 YES Predicted change in Energy=-3.936724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.529887 2.279403 -0.000025 2 1 0 -2.529805 0.522919 -1.014115 3 1 0 -2.529825 0.522932 1.014086 4 1 0 -0.191263 0.157742 0.000013 5 1 0 -0.191295 1.583874 -0.823380 6 1 0 -0.191312 1.583889 0.823379 7 7 0 -0.556822 1.108493 0.000000 8 5 0 -2.224886 1.108432 -0.000015 --------------------------------------------------------------------- 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 N 2.294344 2.294338 2.294340 1.018608 1.018603 8 B 1.210041 1.210041 1.210041 2.244868 2.244876 6 7 8 6 H 0.000000 7 N 1.018603 0.000000 8 B 2.244874 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 -1.170915 -0.012639 2 1 0 -1.241748 0.574514 1.020362 3 1 0 -1.241750 0.596405 -1.007722 4 1 0 1.096789 0.950708 0.010259 5 1 0 1.096802 -0.484234 0.818202 6 1 0 1.096800 -0.466464 -0.828462 7 7 0 0.731265 -0.000001 0.000000 8 5 0 -0.936799 -0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686182 17.4992981 17.4992889 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 40.4349855029 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: "\\icnas4.cc.ic.ac.uk\by416\Desktop\MO lab\By416_NH3BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.779223 0.626747 -0.000001 0.000000 Ang= 77.62 deg. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2246889332 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000040870 -0.000115494 -0.000000056 2 1 0.000039932 0.000057712 0.000099354 3 1 0.000040099 0.000057720 -0.000099372 4 1 -0.000053137 0.000100768 -0.000000023 5 1 -0.000051962 -0.000048733 0.000084399 6 1 -0.000051614 -0.000048580 -0.000084023 7 7 0.000057631 -0.000003820 -0.000000180 8 5 -0.000021819 0.000000426 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115494 RMS 0.000059754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122167 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=-1.71660704D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26682 -0.32236 0.05554 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 1.88266 0.00001 -0.00001 0.00011 0.00009 1.88275 A2 1.88266 0.00001 -0.00001 0.00011 0.00009 1.88275 A3 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93774 A4 1.88266 0.00001 -0.00001 0.00010 0.00009 1.88275 A5 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 A6 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 A7 1.98748 0.00001 -0.00015 0.00017 0.00002 1.98751 A8 1.98748 0.00001 -0.00015 0.00017 0.00002 1.98751 A9 1.82557 -0.00001 0.00018 -0.00022 -0.00004 1.82553 A10 1.98748 0.00001 -0.00015 0.00017 0.00003 1.98750 A11 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A12 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04719 0.00000 0.00000 0.00000 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 3.14158 0.00000 0.00000 0.00000 0.00001 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 0.000122 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000513 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-1.631175D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.21 -DE/DX = -0.0001 ! ! R2 R(2,8) 1.21 -DE/DX = -0.0001 ! ! R3 R(3,8) 1.21 -DE/DX = -0.0001 ! ! R4 R(4,7) 1.0186 -DE/DX = -0.0001 ! ! R5 R(5,7) 1.0186 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0186 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(4,7,5) 107.8685 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8685 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0294 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.8686 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0303 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0302 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.8743 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.8743 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.5972 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.874 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.5968 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.5969 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 179.9998 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 59.9997 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0003 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 59.9998 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 179.9995 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0001 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -179.9998 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.529887 2.279403 -0.000025 2 1 0 -2.529805 0.522919 -1.014115 3 1 0 -2.529825 0.522932 1.014086 4 1 0 -0.191263 0.157742 0.000013 5 1 0 -0.191295 1.583874 -0.823380 6 1 0 -0.191312 1.583889 0.823379 7 7 0 -0.556822 1.108493 0.000000 8 5 0 -2.224886 1.108432 -0.000015 --------------------------------------------------------------------- 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 N 2.294344 2.294338 2.294340 1.018608 1.018603 8 B 1.210041 1.210041 1.210041 2.244868 2.244876 6 7 8 6 H 0.000000 7 N 1.018603 0.000000 8 B 2.244874 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 -1.170915 -0.012639 2 1 0 -1.241748 0.574514 1.020362 3 1 0 -1.241750 0.596405 -1.007722 4 1 0 1.096789 0.950708 0.010259 5 1 0 1.096802 -0.484234 0.818202 6 1 0 1.096800 -0.466464 -0.828462 7 7 0 0.731265 -0.000001 0.000000 8 5 0 -0.936799 -0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686182 17.4992981 17.4992889 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766713 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766715 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766715 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418971 7 N -0.027546 -0.027546 -0.027546 0.338484 0.338484 0.338484 8 B 0.417343 0.417343 0.417343 -0.017535 -0.017535 -0.017535 7 8 1 H -0.027546 0.417343 2 H -0.027546 0.417343 3 H -0.027546 0.417343 4 H 0.338484 -0.017535 5 H 0.338484 -0.017535 6 H 0.338484 -0.017535 7 N 6.475919 0.182849 8 B 0.182849 3.582089 Mulliken charges: 1 1 H -0.116957 2 H -0.116958 3 H -0.116958 4 H 0.302273 5 H 0.302273 6 H 0.302273 7 N -0.591583 8 B 0.035637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315235 8 B -0.315235 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5651 Y= 0.0000 Z= 0.0000 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1082 YY= -15.5751 ZZ= -15.5751 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3554 YY= 0.1777 ZZ= 0.1777 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3936 YYY= 1.5910 ZZZ= -0.0515 XYY= 8.1087 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1087 YZZ= -1.5910 YYZ= 0.0515 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7227 YYYY= -34.2963 ZZZZ= -34.2962 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.7839 YYYZ= 0.0000 ZZZX= -0.0254 ZZZY= 0.0000 XXYY= -23.5234 XXZZ= -23.5233 YYZZ= -11.4321 XXYZ= 0.0000 YYXZ= 0.0254 ZZXY= -0.7839 N-N= 4.043498550285D+01 E-N=-2.729565401588D+02 KE= 8.236638723421D+01 1|1| IMPERIAL COLLEGE-CHWS-127|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|BY416|24- May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine||NH3BH3 OPT||0,1|H,-2.5298870945,2.2794026965,-0.0000250665|H,- 2.5298048029,0.5229191081,-1.0141148381|H,-2.5298252372,0.5229321803,1 .0140864413|H,-0.1912632509,0.1577419641,0.0000128282|H,-0.1912951839, 1.5838743096,-0.8233802068|H,-0.1913121642,1.583888763,0.8233793693|N, -0.5568221173,1.1084932396,0.000000292|B,-2.2248862691,1.1084316987,-0 .0000148195||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246889|RMSD=1. 614e-009|RMSF=5.975e-005|Dipole=2.1894961,0.0000769,0.0000209|Quadrupo le=-0.2642502,0.1321321,0.1321181,-0.0000122,-0.0000057,-0.0000015|PG= C01 [X(B1H6N1)]||@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 2 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 14:49:25 2018.