Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4520. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ch2712\downloads\imperial stuff\3rd Yr IO Lab 3ggs\EX3 \BH3NH3\BH3NH3_OPT_input.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; ------------------- BH3NH3 Optimization ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H H 1 B1 H 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 4 B4 3 A3 1 D2 0 H 4 B5 3 A4 1 D3 0 N 1 B6 2 A5 3 D4 0 B 7 B7 1 A6 2 D5 0 Variables: B1 1.80976 B2 1.80977 B3 2.5181 B4 1.80977 B5 1.80975 B6 1.11714 B7 1.50025 A1 60.00077 A2 89.99033 A3 89.99043 A4 68.9295 A5 35.90469 A6 110.71283 D1 65.49069 D2 -0.01573 D3 57.59413 D4 37.11102 D5 121.49957 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) -60.0087 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.809759 3 1 0 1.567318 0.000000 0.904863 4 1 0 1.044657 -2.291199 1.809316 5 1 0 -0.522763 -2.290440 0.904624 6 1 0 1.044590 -2.290517 -0.000439 7 7 0 0.522447 -0.395282 0.904874 8 5 0 0.522284 -1.895532 0.904690 --------------------------------------------------------------------- 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 1.117137 1.117146 1.117140 2.164537 2.164276 8 B 2.164321 2.164479 2.164517 1.117038 1.117174 6 7 8 6 H 0.000000 7 N 2.164288 0.000000 8 B 1.117173 1.500250 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.061861 0.077254 1.042048 2 1 0 -1.062108 0.863816 -0.587845 3 1 0 -1.062162 -0.941019 -0.454075 4 1 0 1.228973 -0.077307 -1.041870 5 1 0 1.228515 0.941133 0.454143 6 1 0 1.228538 -0.863805 0.588048 7 7 0 -0.666762 -0.000007 -0.000029 8 5 0 0.833488 -0.000005 -0.000050 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501020 20.0984296 20.0981220 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 41.7274192289 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 5.69D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-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) = -83.1836785625 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 -0.92390 -0.52662 -0.52661 Alpha occ. eigenvalues -- -0.51884 -0.36533 -0.25521 -0.25520 Alpha virt. eigenvalues -- -0.00031 0.06732 0.06732 0.23255 0.24781 Alpha virt. eigenvalues -- 0.24785 0.29802 0.45128 0.45129 0.49988 Alpha virt. eigenvalues -- 0.67092 0.69322 0.69326 0.73652 0.75664 Alpha virt. eigenvalues -- 0.75665 0.86743 0.97680 0.97680 1.13698 Alpha virt. eigenvalues -- 1.20114 1.20117 1.43830 1.58540 1.58548 Alpha virt. eigenvalues -- 1.78211 1.94176 1.94191 1.95622 2.01272 Alpha virt. eigenvalues -- 2.01277 2.12759 2.25395 2.25399 2.34313 Alpha virt. eigenvalues -- 2.45714 2.45729 2.57999 2.68565 2.73393 Alpha virt. eigenvalues -- 2.73397 2.87487 2.87496 2.94155 3.25565 Alpha virt. eigenvalues -- 3.25566 3.28269 3.48937 3.48948 3.63269 Alpha virt. eigenvalues -- 4.07179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.454173 -0.021390 -0.021389 0.005356 -0.003239 -0.003241 2 H -0.021390 0.454233 -0.021390 -0.003236 -0.003239 0.005361 3 H -0.021389 -0.021390 0.454231 -0.003236 0.005361 -0.003237 4 H 0.005356 -0.003236 -0.003236 0.747923 -0.017989 -0.017991 5 H -0.003239 -0.003239 0.005361 -0.017989 0.748116 -0.017987 6 H -0.003241 0.005361 -0.003237 -0.017991 -0.017987 0.748109 7 N 0.321700 0.321659 0.321658 -0.028891 -0.028929 -0.028928 8 B -0.033116 -0.033112 -0.033109 0.422668 0.422612 0.422615 7 8 1 H 0.321700 -0.033116 2 H 0.321659 -0.033112 3 H 0.321658 -0.033109 4 H -0.028891 0.422668 5 H -0.028929 0.422612 6 H -0.028928 0.422615 7 N 6.402968 0.250720 8 B 0.250720 3.638125 Mulliken charges: 1 1 H 0.301146 2 H 0.301113 3 H 0.301112 4 H -0.104603 5 H -0.104706 6 H -0.104702 7 N -0.531958 8 B -0.057402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.371414 8 B -0.371414 Electronic spatial extent (au): = 109.4363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6586 Y= 0.0000 Z= -0.0002 Tot= 5.6586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1928 YY= -14.9505 ZZ= -14.9500 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8283 YY= 0.4139 ZZ= 0.4144 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6013 YYY= -0.4284 ZZZ= 1.8974 XYY= -7.5298 XXY= -0.0002 XXZ= -0.0010 XZZ= -7.5291 YZZ= 0.4285 YYZ= -1.8984 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.5973 YYYY= -31.3567 ZZZZ= -31.3519 XXXY= 0.0003 XXXZ= 0.0004 YYYX= 0.2661 YYYZ= 0.0000 ZZZX= -1.1812 ZZZY= 0.0002 XXYY= -20.6863 XXZZ= -20.6863 YYZZ= -10.4517 XXYZ= 0.0001 YYXZ= 1.1793 ZZXY= -0.2662 N-N= 4.172741922887D+01 E-N=-2.756667658865D+02 KE= 8.241613971397D+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 0.029027353 -0.015269245 0.050272716 2 1 0.029027054 -0.015270171 -0.050268412 3 1 -0.058044915 -0.015271525 0.000001911 4 1 0.026182319 -0.011242171 0.045344157 5 1 -0.052281705 -0.011203723 -0.000003176 6 1 0.026131048 -0.011207103 -0.045284085 7 7 0.000004148 0.096499607 0.000017620 8 5 -0.000045301 -0.017035670 -0.000080730 ------------------------------------------------------------------- Cartesian Forces: Max 0.096499607 RMS 0.034759019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059698364 RMS 0.028229876 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=-6.00978508D-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)= 0.06059276 RMS(Int)= 0.00109910 Iteration 2 RMS(Cart)= 0.00154991 RMS(Int)= 0.00020264 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.05970 0.00000 -0.11672 -0.11672 1.99436 R2 2.11110 -0.05970 0.00000 -0.11672 -0.11672 1.99438 R3 2.11109 -0.05969 0.00000 -0.11672 -0.11672 1.99437 R4 2.11090 0.05295 0.00000 0.10350 0.10350 2.21439 R5 2.11115 0.05287 0.00000 0.10338 0.10338 2.21453 R6 2.11115 0.05287 0.00000 0.10338 0.10338 2.21453 R7 2.83506 0.05069 0.00000 0.09783 0.09783 2.93289 A1 1.88829 -0.00660 0.00000 -0.02219 -0.02239 1.86590 A2 1.88831 -0.00660 0.00000 -0.02219 -0.02240 1.86591 A3 1.93230 0.00632 0.00000 0.02125 0.02103 1.95334 A4 1.88832 -0.00660 0.00000 -0.02220 -0.02240 1.86592 A5 1.93251 0.00631 0.00000 0.02124 0.02102 1.95353 A6 1.93257 0.00631 0.00000 0.02122 0.02100 1.95357 A7 1.88840 0.00846 0.00000 0.02843 0.02805 1.91644 A8 1.88837 0.00846 0.00000 0.02844 0.02806 1.91643 A9 1.93271 -0.00812 0.00000 -0.02733 -0.02771 1.90500 A10 1.88842 0.00843 0.00000 0.02838 0.02800 1.91643 A11 1.93220 -0.00807 0.00000 -0.02713 -0.02751 1.90469 A12 1.93222 -0.00807 0.00000 -0.02713 -0.02751 1.90471 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04715 -0.00001 0.00000 -0.00003 -0.00003 -1.04719 D3 1.04706 0.00000 0.00000 0.00002 0.00002 1.04708 D4 -1.04735 0.00000 0.00000 0.00001 0.00001 -1.04734 D5 1.04715 0.00000 0.00000 -0.00002 -0.00002 1.04713 D6 3.14136 0.00001 0.00000 0.00004 0.00004 3.14140 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D8 -3.14152 -0.00001 0.00000 -0.00003 -0.00003 -3.14155 D9 -1.04731 0.00000 0.00000 0.00003 0.00003 -1.04728 Item Value Threshold Converged? Maximum Force 0.059698 0.000450 NO RMS Force 0.028230 0.000300 NO Maximum Displacement 0.124391 0.001800 NO RMS Displacement 0.060112 0.001200 NO Predicted change in Energy=-3.072725D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.032928 0.021048 0.057031 2 1 0 0.032931 0.020988 1.752762 3 1 0 1.501493 0.020976 0.904880 4 1 0 1.075775 -2.309679 1.863210 5 1 0 -0.584948 -2.309024 0.904600 6 1 0 1.075655 -2.309096 -0.054313 7 7 0 0.522443 -0.373083 0.904875 8 5 0 0.522257 -1.925101 0.904644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.695732 0.000000 3 H 1.695739 1.695753 0.000000 4 H 3.127635 2.555725 2.555697 0.000000 5 H 2.555266 2.555408 3.127641 1.917534 0.000000 6 H 2.555240 3.127633 2.555509 1.917522 1.917581 7 N 1.055370 1.055380 1.055377 2.230467 2.230288 8 B 2.178392 2.178534 2.178560 1.171807 1.171879 6 7 8 6 H 0.000000 7 N 2.230299 0.000000 8 B 1.171879 1.552019 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 -1.082073 0.112595 0.972571 2 1 0 -1.082275 0.785975 -0.583728 3 1 0 -1.082310 -0.898530 -0.388737 4 1 0 1.248248 -0.127376 -1.099655 5 1 0 1.247943 1.016123 0.439613 6 1 0 1.247963 -0.888723 0.660244 7 7 0 -0.688132 -0.000006 -0.000022 8 5 0 0.863886 -0.000004 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5285784 19.1468688 19.1467378 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 41.3771061552 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= 7.04D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ch2712\downloads\imperial stuff\3rd Yr IO Lab 3ggs\EX3\BH3NH3\BH3NH3_OPT_input.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.020628 -0.000006 0.000000 Ang= 2.36 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-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) = -83.2156710202 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 0.012292663 -0.008841902 0.021289902 2 1 0.012294880 -0.008845241 -0.021291440 3 1 -0.024584713 -0.008845554 0.000000873 4 1 0.010226944 -0.000953042 0.017712426 5 1 -0.020419249 -0.000945727 0.000000895 6 1 0.010207535 -0.000946317 -0.017685020 7 7 0.000003621 0.054464178 0.000012400 8 5 -0.000021681 -0.025086395 -0.000040035 ------------------------------------------------------------------- Cartesian Forces: Max 0.054464178 RMS 0.016954010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027931482 RMS 0.012298514 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 0.05715 0.06207 0.06209 Eigenvalues --- 0.15283 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16274 0.28455 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31993 0.34155 RFO step: Lambda=-1.86671280D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70800. Iteration 1 RMS(Cart)= 0.04357008 RMS(Int)= 0.00174851 Iteration 2 RMS(Cart)= 0.00177381 RMS(Int)= 0.00085086 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00085085 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99436 -0.02611 -0.08264 -0.00711 -0.08975 1.90461 R2 1.99438 -0.02611 -0.08264 -0.00713 -0.08977 1.90461 R3 1.99437 -0.02611 -0.08263 -0.00713 -0.08976 1.90461 R4 2.21439 0.01963 0.07328 -0.01246 0.06081 2.27521 R5 2.21453 0.01960 0.07319 -0.01245 0.06074 2.27527 R6 2.21453 0.01960 0.07319 -0.01246 0.06073 2.27526 R7 2.93289 0.02793 0.06926 0.03626 0.10552 3.03841 A1 1.86590 -0.00097 -0.01585 0.02012 0.00412 1.87002 A2 1.86591 -0.00097 -0.01586 0.02012 0.00411 1.87003 A3 1.95334 0.00090 0.01489 -0.01847 -0.00374 1.94960 A4 1.86592 -0.00097 -0.01586 0.02011 0.00410 1.87002 A5 1.95353 0.00089 0.01488 -0.01854 -0.00382 1.94971 A6 1.95357 0.00089 0.01487 -0.01855 -0.00384 1.94973 A7 1.91644 0.00643 0.01986 0.03065 0.04854 1.96499 A8 1.91643 0.00643 0.01986 0.03066 0.04856 1.96498 A9 1.90500 -0.00652 -0.01962 -0.03109 -0.05241 1.85258 A10 1.91643 0.00642 0.01983 0.03067 0.04855 1.96497 A11 1.90469 -0.00649 -0.01948 -0.03102 -0.05219 1.85250 A12 1.90471 -0.00650 -0.01948 -0.03102 -0.05220 1.85251 D1 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D2 -1.04719 0.00000 -0.00002 -0.00002 -0.00004 -1.04723 D3 1.04708 0.00000 0.00002 0.00003 0.00004 1.04713 D4 -1.04734 0.00000 0.00001 0.00004 0.00004 -1.04729 D5 1.04713 0.00000 -0.00001 0.00000 -0.00001 1.04712 D6 3.14140 0.00000 0.00003 0.00006 0.00008 3.14148 D7 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D8 -3.14155 0.00000 -0.00002 -0.00004 -0.00006 3.14158 D9 -1.04728 0.00000 0.00002 0.00001 0.00003 -1.04725 Item Value Threshold Converged? Maximum Force 0.027931 0.000450 NO RMS Force 0.012299 0.000300 NO Maximum Displacement 0.093412 0.001800 NO RMS Displacement 0.043704 0.001200 NO Predicted change in Energy=-8.223294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.054251 0.017206 0.093971 2 1 0 0.054273 0.017033 1.715853 3 1 0 1.458860 0.017010 0.904897 4 1 0 1.100504 -2.298616 1.906049 5 1 0 -0.634380 -2.298128 0.904593 6 1 0 1.100367 -2.298191 -0.097130 7 7 0 0.522434 -0.355714 0.904867 8 5 0 0.522224 -1.963571 0.904588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.621882 0.000000 3 H 1.621890 1.621886 0.000000 4 H 3.121106 2.548137 2.548106 0.000000 5 H 2.547959 2.548011 3.121140 2.003182 0.000000 6 H 2.547929 3.121135 2.548083 2.003179 2.003196 7 N 1.007878 1.007876 1.007877 2.260840 2.260795 8 B 2.190794 2.190873 2.190887 1.203987 1.204019 6 7 8 6 H 0.000000 7 N 2.260802 0.000000 8 B 1.204018 1.607858 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 -1.080977 0.212040 0.912098 2 1 0 -1.081089 0.683875 -0.639635 3 1 0 -1.081106 -0.895887 -0.272395 4 1 0 1.234390 -0.261938 -1.126462 5 1 0 1.234305 1.106547 0.336407 6 1 0 1.234317 -0.844594 0.790107 7 7 0 -0.708261 -0.000004 -0.000008 8 5 0 0.899597 -0.000003 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4832294 18.4343468 18.4343154 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 41.2022562822 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: "\\icnas1.cc.ic.ac.uk\ch2712\downloads\imperial stuff\3rd Yr IO Lab 3ggs\EX3\BH3NH3\BH3NH3_OPT_input.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998400 0.056550 -0.000008 0.000001 Ang= 6.48 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-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) = -83.2234685699 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 -0.004989535 0.002681461 -0.008642683 2 1 -0.004991040 0.002676447 0.008646892 3 1 0.009983086 0.002675838 -0.000000539 4 1 0.001733611 0.000301271 0.003002378 5 1 -0.003454679 0.000302872 0.000000649 6 1 0.001727537 0.000303149 -0.002992172 7 7 -0.000001410 0.005360842 -0.000001993 8 5 -0.000007571 -0.014301880 -0.000012531 ------------------------------------------------------------------- Cartesian Forces: Max 0.014301880 RMS 0.004957718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013394588 RMS 0.004424595 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= 2.48D-01 DXNew= 8.4853D-01 7.4544D-01 Trust test= 9.48D-01 RLast= 2.48D-01 DXMaxT set to 7.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05752 0.05753 0.06735 0.06735 Eigenvalues --- 0.13996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16295 0.25169 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32663 0.45664 RFO step: Lambda=-1.64596258D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01621. Iteration 1 RMS(Cart)= 0.01457992 RMS(Int)= 0.00014334 Iteration 2 RMS(Cart)= 0.00018090 RMS(Int)= 0.00005200 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90461 0.01026 0.00145 0.01902 0.02048 1.92509 R2 1.90461 0.01027 0.00145 0.01903 0.02048 1.92509 R3 1.90461 0.01026 0.00145 0.01903 0.02048 1.92509 R4 2.27521 0.00325 -0.00099 0.01929 0.01831 2.29351 R5 2.27527 0.00323 -0.00098 0.01925 0.01826 2.29353 R6 2.27526 0.00323 -0.00098 0.01925 0.01826 2.29353 R7 3.03841 0.01339 -0.00171 0.05241 0.05070 3.08911 A1 1.87002 0.00114 -0.00007 0.00594 0.00586 1.87587 A2 1.87003 0.00114 -0.00007 0.00593 0.00585 1.87587 A3 1.94960 -0.00106 0.00006 -0.00546 -0.00541 1.94418 A4 1.87002 0.00115 -0.00007 0.00593 0.00585 1.87588 A5 1.94971 -0.00106 0.00006 -0.00551 -0.00547 1.94425 A6 1.94973 -0.00106 0.00006 -0.00552 -0.00547 1.94426 A7 1.96499 0.00141 -0.00079 0.01327 0.01237 1.97735 A8 1.96498 0.00141 -0.00079 0.01328 0.01237 1.97735 A9 1.85258 -0.00163 0.00085 -0.01534 -0.01459 1.83799 A10 1.96497 0.00141 -0.00079 0.01328 0.01237 1.97734 A11 1.85250 -0.00162 0.00085 -0.01527 -0.01453 1.83797 A12 1.85251 -0.00162 0.00085 -0.01528 -0.01453 1.83797 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D2 -1.04723 0.00000 0.00000 -0.00001 -0.00001 -1.04724 D3 1.04713 0.00000 0.00000 0.00002 0.00002 1.04714 D4 -1.04729 0.00000 0.00000 0.00003 0.00003 -1.04726 D5 1.04712 0.00000 0.00000 0.00002 0.00002 1.04714 D6 3.14148 0.00000 0.00000 0.00004 0.00004 3.14152 D7 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D8 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D9 -1.04725 0.00000 0.00000 0.00001 0.00001 -1.04724 Item Value Threshold Converged? Maximum Force 0.013395 0.000450 NO RMS Force 0.004425 0.000300 NO Maximum Displacement 0.034674 0.001800 NO RMS Displacement 0.014520 0.001200 NO Predicted change in Energy=-8.280461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.048198 0.024573 0.083493 2 1 0 0.048228 0.024342 1.726352 3 1 0 1.470972 0.024311 0.904894 4 1 0 1.107543 -2.302615 1.918251 5 1 0 -0.648453 -2.302187 0.904585 6 1 0 1.107404 -2.302243 -0.109318 7 7 0 0.522428 -0.347232 0.904861 8 5 0 0.522213 -1.981920 0.904571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.642859 0.000000 3 H 1.642859 1.642861 0.000000 4 H 3.147118 2.563924 2.563896 0.000000 5 H 2.563850 2.563865 3.147151 2.027570 0.000000 6 H 2.563818 3.147147 2.563916 2.027569 2.027568 7 N 1.018714 1.018715 1.018715 2.278781 2.278774 8 B 2.219205 2.219250 2.219258 1.213674 1.213684 6 7 8 6 H 0.000000 7 N 2.278777 0.000000 8 B 1.213683 1.634688 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 -1.089587 0.255849 0.913362 2 1 0 -1.089651 0.663069 -0.678227 3 1 0 -1.089662 -0.918900 -0.235093 4 1 0 1.237132 -0.315809 -1.127211 5 1 0 1.237118 1.134101 0.290111 6 1 0 1.237122 -0.818289 0.837108 7 7 0 -0.717993 -0.000001 -0.000003 8 5 0 0.916695 -0.000002 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6348505 17.9776791 17.9776784 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 40.7243209152 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: "\\icnas1.cc.ic.ac.uk\ch2712\downloads\imperial stuff\3rd Yr IO Lab 3ggs\EX3\BH3NH3\BH3NH3_OPT_input.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999750 0.022347 -0.000001 0.000000 Ang= 2.56 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-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) = -83.2244526566 A.U. after 9 cycles NFock= 9 Conv=0.76D-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 -0.000234042 -0.000241618 -0.000405436 2 1 -0.000233497 -0.000244764 0.000405242 3 1 0.000468390 -0.000244915 -0.000000022 4 1 -0.000564724 0.000719705 -0.000977455 5 1 0.001132343 0.000720762 0.000000363 6 1 -0.000565358 0.000720833 0.000980878 7 7 -0.000001144 0.007326782 -0.000000314 8 5 -0.000001969 -0.008756785 -0.000003255 ------------------------------------------------------------------- Cartesian Forces: Max 0.008756785 RMS 0.002385669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006595485 RMS 0.001350550 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= 1.2537D+00 2.3464D-01 Trust test= 1.19D+00 RLast= 7.82D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05808 0.06878 0.06878 Eigenvalues --- 0.11264 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16280 0.21351 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37453 0.45689 RFO step: Lambda=-2.01254130D-04 EMin= 8.94965546D-03 Quartic linear search produced a step of 0.27214. Iteration 1 RMS(Cart)= 0.00673240 RMS(Int)= 0.00005745 Iteration 2 RMS(Cart)= 0.00004323 RMS(Int)= 0.00004366 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92509 0.00035 0.00557 -0.00537 0.00020 1.92529 R2 1.92509 0.00035 0.00557 -0.00538 0.00020 1.92529 R3 1.92509 0.00035 0.00557 -0.00538 0.00020 1.92529 R4 2.29351 -0.00128 0.00498 -0.00390 0.00108 2.29459 R5 2.29353 -0.00128 0.00497 -0.00391 0.00106 2.29459 R6 2.29353 -0.00128 0.00497 -0.00391 0.00106 2.29459 R7 3.08911 0.00660 0.01380 0.02574 0.03954 3.12865 A1 1.87587 0.00038 0.00159 0.00235 0.00393 1.87980 A2 1.87587 0.00038 0.00159 0.00234 0.00392 1.87980 A3 1.94418 -0.00035 -0.00147 -0.00216 -0.00365 1.94053 A4 1.87588 0.00038 0.00159 0.00234 0.00392 1.87980 A5 1.94425 -0.00036 -0.00149 -0.00220 -0.00370 1.94054 A6 1.94426 -0.00036 -0.00149 -0.00221 -0.00371 1.94055 A7 1.97735 0.00045 0.00337 0.00406 0.00732 1.98467 A8 1.97735 0.00045 0.00337 0.00406 0.00732 1.98468 A9 1.83799 -0.00054 -0.00397 -0.00488 -0.00894 1.82905 A10 1.97734 0.00045 0.00337 0.00407 0.00733 1.98467 A11 1.83797 -0.00054 -0.00395 -0.00489 -0.00892 1.82905 A12 1.83797 -0.00054 -0.00396 -0.00489 -0.00893 1.82905 D1 3.14155 0.00000 0.00000 0.00001 0.00002 3.14156 D2 -1.04724 0.00000 0.00000 0.00001 0.00001 -1.04723 D3 1.04714 0.00000 0.00000 0.00002 0.00002 1.04716 D4 -1.04726 0.00000 0.00001 0.00003 0.00004 -1.04723 D5 1.04714 0.00000 0.00000 0.00003 0.00003 1.04717 D6 3.14152 0.00000 0.00001 0.00003 0.00004 3.14156 D7 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D8 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D9 -1.04724 0.00000 0.00000 0.00001 0.00001 -1.04723 Item Value Threshold Converged? Maximum Force 0.006595 0.000450 NO RMS Force 0.001351 0.000300 NO Maximum Displacement 0.024630 0.001800 NO RMS Displacement 0.006713 0.001200 NO Predicted change in Energy=-1.405800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.047458 0.029034 0.082231 2 1 0 0.047509 0.028756 1.727625 3 1 0 1.472434 0.028719 0.904884 4 1 0 1.109218 -2.305316 1.921171 5 1 0 -0.651807 -2.304909 0.904579 6 1 0 1.109091 -2.304960 -0.112219 7 7 0 0.522421 -0.339342 0.904852 8 5 0 0.522208 -1.994953 0.904564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645394 0.000000 3 H 1.645392 1.645391 0.000000 4 H 3.155666 2.571493 2.571475 0.000000 5 H 2.571482 2.571467 3.155665 2.033389 0.000000 6 H 2.571460 3.155664 2.571493 2.033391 2.033382 7 N 1.018821 1.018819 1.018820 2.289604 2.289599 8 B 2.235653 2.235659 2.235661 1.214247 1.214242 6 7 8 6 H 0.000000 7 N 2.289600 0.000000 8 B 1.214242 1.655611 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 -1.094321 0.936762 -0.157862 2 1 0 -1.094329 -0.605091 -0.732326 3 1 0 -1.094332 -0.331665 0.890188 4 1 0 1.239573 -1.157651 0.195121 5 1 0 1.239569 0.409845 -1.100111 6 1 0 1.239570 0.747806 0.904989 7 7 0 -0.726149 -0.000001 0.000000 8 5 0 0.929462 0.000000 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2909371 17.6701712 17.6701564 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 40.5188959856 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: "\\icnas1.cc.ic.ac.uk\ch2712\downloads\imperial stuff\3rd Yr IO Lab 3ggs\EX3\BH3NH3\BH3NH3_OPT_input.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.743632 0.668589 0.000001 -0.000002 Ang= 83.92 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-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) = -83.2246393571 A.U. after 9 cycles NFock= 9 Conv=0.26D-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 -0.000002416 -0.000201596 -0.000003543 2 1 -0.000002691 -0.000201287 0.000004340 3 1 0.000004631 -0.000201727 0.000000096 4 1 -0.000857225 0.000478414 -0.001484927 5 1 0.001712948 0.000477087 0.000000034 6 1 -0.000855991 0.000477232 0.001483493 7 7 0.000000674 0.002834632 -0.000000906 8 5 0.000000071 -0.003662754 0.000001412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662754 RMS 0.001137698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002230021 RMS 0.000723846 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= 1.2537D+00 1.3597D-01 Trust test= 1.33D+00 RLast= 4.53D-02 DXMaxT set to 7.45D-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 --- 0.09124 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16235 0.19505 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.35046 0.47053 RFO step: Lambda=-3.46789269D-05 EMin= 8.94965503D-03 Quartic linear search produced a step of 0.47933. Iteration 1 RMS(Cart)= 0.00361043 RMS(Int)= 0.00001720 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00001648 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92529 -0.00007 0.00010 -0.00005 0.00004 1.92534 R2 1.92529 -0.00007 0.00009 -0.00005 0.00005 1.92534 R3 1.92529 -0.00007 0.00010 -0.00005 0.00005 1.92534 R4 2.29459 -0.00178 0.00052 -0.00546 -0.00494 2.28966 R5 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28964 R6 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28964 R7 3.12865 0.00223 0.01895 0.00223 0.02119 3.14984 A1 1.87980 0.00018 0.00188 0.00054 0.00241 1.88222 A2 1.87980 0.00018 0.00188 0.00054 0.00242 1.88221 A3 1.94053 -0.00017 -0.00175 -0.00051 -0.00227 1.93827 A4 1.87980 0.00018 0.00188 0.00054 0.00241 1.88221 A5 1.94054 -0.00017 -0.00177 -0.00050 -0.00228 1.93826 A6 1.94055 -0.00017 -0.00178 -0.00050 -0.00229 1.93826 A7 1.98467 0.00003 0.00351 -0.00069 0.00278 1.98745 A8 1.98468 0.00003 0.00351 -0.00069 0.00278 1.98745 A9 1.82905 -0.00003 -0.00428 0.00085 -0.00346 1.82559 A10 1.98467 0.00003 0.00351 -0.00069 0.00278 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 1.82560 D1 3.14156 0.00000 0.00001 0.00001 0.00001 3.14158 D2 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04721 D3 1.04716 0.00000 0.00001 0.00001 0.00002 1.04718 D4 -1.04723 0.00000 0.00002 0.00000 0.00002 -1.04721 D5 1.04717 0.00000 0.00001 0.00000 0.00002 1.04719 D6 3.14156 0.00000 0.00002 0.00001 0.00003 3.14158 D7 1.04717 0.00000 0.00000 0.00000 0.00001 1.04718 D8 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 D9 -1.04723 0.00000 0.00001 0.00001 0.00001 -1.04721 Item Value Threshold Converged? Maximum Force 0.002230 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.012407 0.001800 NO RMS Displacement 0.003610 0.001200 NO Predicted change in Energy=-3.616936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.047021 0.031536 0.081493 2 1 0 0.047089 0.031241 1.728376 3 1 0 1.473295 0.031199 0.904878 4 1 0 1.108480 -2.307154 1.919906 5 1 0 -0.650342 -2.306765 0.904573 6 1 0 1.108366 -2.306812 -0.110946 7 7 0 0.522419 -0.334696 0.904849 8 5 0 0.522205 -2.001519 0.904560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646883 0.000000 3 H 1.646882 1.646880 0.000000 4 H 3.158469 2.575136 2.575125 0.000000 5 H 2.575156 2.575138 3.158467 2.030851 0.000000 6 H 2.575142 3.158466 2.575144 2.030851 2.030845 7 N 1.018844 1.018845 1.018845 2.294428 2.294434 8 B 2.244226 2.244219 2.244218 1.211634 1.211628 6 7 8 6 H 0.000000 7 N 2.294431 0.000000 8 B 1.211628 1.666823 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 -1.096733 0.948451 -0.067162 2 1 0 -1.096724 -0.532394 -0.787802 3 1 0 -1.096723 -0.416064 0.854965 4 1 0 1.241502 -1.169587 0.082839 5 1 0 1.241515 0.513049 -1.054303 6 1 0 1.241511 0.656529 0.971467 7 7 0 -0.730705 0.000001 0.000000 8 5 0 0.936118 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3489594 17.5127517 17.5127389 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 40.4316247090 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: "\\icnas1.cc.ic.ac.uk\ch2712\downloads\imperial stuff\3rd Yr IO Lab 3ggs\EX3\BH3NH3\BH3NH3_OPT_input.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998842 -0.048114 0.000000 0.000000 Ang= -5.52 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2246844587 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 0.000123857 -0.000139649 0.000214623 2 1 0.000123857 -0.000139529 -0.000215243 3 1 -0.000248131 -0.000139163 -0.000000397 4 1 -0.000388271 0.000177151 -0.000672380 5 1 0.000773830 0.000176549 -0.000000013 6 1 -0.000386780 0.000176340 0.000670514 7 7 0.000000205 0.000524766 0.000000712 8 5 0.000001433 -0.000636466 0.000002183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773830 RMS 0.000342658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000796079 RMS 0.000277520 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= -4.51D-05 DEPred=-3.62D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 1.2537D+00 7.4346D-02 Trust test= 1.25D+00 RLast= 2.48D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05868 0.06998 0.06998 Eigenvalues --- 0.08335 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16108 0.18848 0.27798 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.47996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.05018816D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22243 -0.22243 Iteration 1 RMS(Cart)= 0.00100533 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 1.92534 -0.00028 0.00001 -0.00046 -0.00045 1.92488 R2 1.92534 -0.00028 0.00001 -0.00047 -0.00045 1.92488 R3 1.92534 -0.00028 0.00001 -0.00046 -0.00045 1.92488 R4 2.28966 -0.00080 -0.00110 -0.00191 -0.00301 2.28665 R5 2.28964 -0.00079 -0.00110 -0.00190 -0.00300 2.28664 R6 2.28964 -0.00079 -0.00110 -0.00190 -0.00300 2.28664 R7 3.14984 0.00011 0.00471 -0.00236 0.00235 3.15219 A1 1.88222 0.00004 0.00054 -0.00009 0.00045 1.88266 A2 1.88221 0.00004 0.00054 -0.00009 0.00045 1.88266 A3 1.93827 -0.00004 -0.00050 0.00008 -0.00043 1.93784 A4 1.88221 0.00004 0.00054 -0.00008 0.00045 1.88266 A5 1.93826 -0.00004 -0.00051 0.00008 -0.00043 1.93783 A6 1.93826 -0.00004 -0.00051 0.00009 -0.00042 1.93783 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 1.82559 0.00003 -0.00077 0.00074 -0.00003 1.82555 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 1.82560 0.00003 -0.00077 0.00073 -0.00004 1.82556 D1 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D2 -1.04721 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00001 1.04719 D6 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D7 1.04718 0.00000 0.00000 0.00001 0.00001 1.04719 D8 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D9 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04721 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.002882 0.001800 NO RMS Displacement 0.001005 0.001200 YES Predicted change in Energy=-3.941552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.047052 0.031683 0.081555 2 1 0 0.047125 0.031390 1.728318 3 1 0 1.473227 0.031351 0.904872 4 1 0 1.107713 -2.307318 1.918584 5 1 0 -0.648817 -2.306924 0.904570 6 1 0 1.107608 -2.306975 -0.109622 7 7 0 0.522420 -0.334055 0.904850 8 5 0 0.522206 -2.002123 0.904561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574995 2.574992 0.000000 5 H 2.575009 2.574996 3.157625 2.028206 0.000000 6 H 2.575005 3.157625 2.575003 2.028206 2.028204 7 N 1.018604 1.018605 1.018605 2.294339 2.294342 8 B 2.244879 2.244872 2.244874 1.210043 1.210040 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210040 1.668068 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 -1.096802 0.950611 0.016692 2 1 0 -1.096793 -0.460852 -0.831601 3 1 0 -1.096795 -0.489764 0.814908 4 1 0 1.241746 -1.170807 -0.020551 5 1 0 1.241752 0.603199 -1.003670 6 1 0 1.241753 0.567603 1.024221 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684707 17.4992504 17.4992470 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 40.4349522412 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: "\\icnas1.cc.ic.ac.uk\ch2712\downloads\imperial stuff\3rd Yr IO Lab 3ggs\EX3\BH3NH3\BH3NH3_OPT_input.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999026 -0.044114 0.000000 0.000000 Ang= -5.06 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2246889329 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 0.000048939 -0.000052401 0.000085020 2 1 0.000049304 -0.000051749 -0.000085711 3 1 -0.000098819 -0.000051989 0.000000011 4 1 -0.000058169 0.000040562 -0.000100751 5 1 0.000114939 0.000039875 0.000000153 6 1 -0.000057237 0.000039860 0.000099448 7 7 0.000000397 0.000056597 0.000000490 8 5 0.000000647 -0.000020755 0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114939 RMS 0.000059744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122906 RMS 0.000057617 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= -4.47D-06 DEPred=-3.94D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-03 DXNew= 1.2537D+00 1.7585D-02 Trust test= 1.14D+00 RLast= 5.86D-03 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05872 0.05872 0.06999 0.06999 Eigenvalues --- 0.08056 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16049 0.19844 0.23559 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.45671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.72058270D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26781 -0.32392 0.05611 Iteration 1 RMS(Cart)= 0.00029644 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 1.92488 -0.00011 -0.00012 -0.00013 -0.00025 1.92463 R2 1.92488 -0.00011 -0.00012 -0.00013 -0.00026 1.92463 R3 1.92488 -0.00011 -0.00012 -0.00013 -0.00026 1.92463 R4 2.28665 -0.00012 -0.00053 0.00001 -0.00052 2.28613 R5 2.28664 -0.00012 -0.00053 0.00002 -0.00051 2.28614 R6 2.28664 -0.00012 -0.00053 0.00002 -0.00051 2.28614 R7 3.15219 -0.00010 -0.00056 -0.00001 -0.00057 3.15162 A1 1.88266 0.00001 -0.00002 0.00010 0.00009 1.88275 A2 1.88266 0.00001 -0.00002 0.00011 0.00009 1.88275 A3 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 A4 1.88266 0.00001 -0.00001 0.00010 0.00009 1.88275 A5 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A6 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A7 1.98748 0.00001 -0.00015 0.00017 0.00002 1.98750 A8 1.98748 0.00001 -0.00015 0.00017 0.00002 1.98750 A9 1.82555 -0.00001 0.00019 -0.00021 -0.00003 1.82553 A10 1.98748 0.00001 -0.00015 0.00017 0.00002 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 -1.04721 D3 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D8 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D9 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000515 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-1.635911D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.0186 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.0186 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.21 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.21 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.21 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 107.8687 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8687 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0301 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8686 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0296 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0297 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8744 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8743 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5966 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8744 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5969 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5969 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9996 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0004 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9997 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0002 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9997 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9998 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9995 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9994 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.047052 0.031683 0.081555 2 1 0 0.047125 0.031390 1.728318 3 1 0 1.473227 0.031351 0.904872 4 1 0 1.107713 -2.307318 1.918584 5 1 0 -0.648817 -2.306924 0.904570 6 1 0 1.107608 -2.306975 -0.109622 7 7 0 0.522420 -0.334055 0.904850 8 5 0 0.522206 -2.002123 0.904561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574995 2.574992 0.000000 5 H 2.575009 2.574996 3.157625 2.028206 0.000000 6 H 2.575005 3.157625 2.575003 2.028206 2.028204 7 N 1.018604 1.018605 1.018605 2.294339 2.294342 8 B 2.244879 2.244872 2.244874 1.210043 1.210040 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210040 1.668068 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 -1.096802 0.950611 0.016692 2 1 0 -1.096793 -0.460852 -0.831601 3 1 0 -1.096795 -0.489764 0.814908 4 1 0 1.241746 -1.170807 -0.020551 5 1 0 1.241752 0.603199 -1.003670 6 1 0 1.241753 0.567603 1.024221 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684707 17.4992504 17.4992470 ********************************************************************** 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 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 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 0.418971 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418971 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766716 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766713 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766713 7 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 8 B -0.017535 -0.017535 -0.017535 0.417342 0.417343 0.417343 7 8 1 H 0.338484 -0.017535 2 H 0.338484 -0.017535 3 H 0.338484 -0.017535 4 H -0.027546 0.417342 5 H -0.027546 0.417343 6 H -0.027546 0.417343 7 N 6.475922 0.182848 8 B 0.182848 3.582089 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116959 5 H -0.116957 6 H -0.116957 7 N -0.591585 8 B 0.035639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315234 8 B -0.315234 Electronic spatial extent (au): = 117.9535 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= -18.3935 YYY= 1.5896 ZZZ= -0.0838 XYY= -8.1087 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1087 YZZ= -1.5896 YYZ= 0.0838 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7229 YYYY= -34.2963 ZZZZ= -34.2962 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.7832 YYYZ= 0.0000 ZZZX= 0.0413 ZZZY= 0.0000 XXYY= -23.5234 XXZZ= -23.5234 YYZZ= -11.4321 XXYZ= 0.0000 YYXZ= -0.0413 ZZXY= 0.7832 N-N= 4.043495224117D+01 E-N=-2.729564741027D+02 KE= 8.236638419788D+01 B after Tr= 0.000043 0.006162 0.000035 Rot= 1.000000 0.000008 0.000002 -0.000003 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: H H,1,B1 H,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,4,B4,3,A3,1,D2,0 H,4,B5,3,A4,1,D3,0 N,1,B6,2,A5,3,D4,0 B,7,B7,1,A6,2,D5,0 Variables: B1=1.64676365 B2=1.64676305 B3=2.57499168 B4=2.02820627 B5=2.02820571 B6=1.01860414 B7=1.66806817 A1=59.99999157 A2=94.24793327 A3=85.75261155 A4=66.80747937 A5=36.06564681 A6=111.03012937 D1=65.59862546 D2=-0.00013676 D3=59.09335096 D4=37.55748757 D5=121.86307283 1|1| IMPERIAL COLLEGE-CHWS-LAP87|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|CH2712| 17-Oct-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine||BH3NH3 Optimization||0,1|H,0.0470550764,0.0317004997,0.0815 727493|H,0.0471289049,0.0314068675,1.7283363712|H,1.4732304946,0.03136 78605,0.9048905017|H,1.1077162499,-2.3073006541,1.9186020206|H,-0.6488 133896,-2.306906535,0.9045881358|H,1.107611068,-2.3069575492,-0.109603 6539|N,0.5224234985,-0.3340378848,0.9048677702|B,0.522209317,-2.002106 0151,0.9045795616||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246889|R MSD=1.612e-009|RMSF=5.974e-005|Dipole=0.0002808,2.1894886,0.0003779|Qu adrupole=0.1321298,-0.2642582,0.1321284,-0.0000489,-0.0000033,-0.00006 67|PG=C01 [X(B1H6N1)]||@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 2 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 15:02:04 2014.