Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5116. 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 04-Feb-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sjl212\Desktop\3rdyearlab\SJL_BH3NH3_321G_OPT.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt b3lyp/3-21g 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=5,11=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=5,11=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; ------------------- SJL_BH3NH3_321G_OPT ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.59033 1.5031 0. H -1.59056 -0.06417 -0.90492 H -1.59061 -0.06422 0.90486 H 0.70053 -0.58651 0.00006 H 0.70005 0.98071 -0.90498 H 0.70007 0.98079 0.90492 N -1.19522 0.45817 0. B 0.30503 0.45817 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1171 estimate D2E/DX2 ! ! R2 R(2,7) 1.1171 estimate D2E/DX2 ! ! R3 R(3,7) 1.1171 estimate D2E/DX2 ! ! R4 R(4,8) 1.117 estimate D2E/DX2 ! ! R5 R(5,8) 1.1172 estimate D2E/DX2 ! ! R6 R(6,8) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(1,7,2) 108.191 estimate D2E/DX2 ! ! A2 A(1,7,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,7,8) 110.7128 estimate D2E/DX2 ! ! A4 A(2,7,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,7,8) 110.7248 estimate D2E/DX2 ! ! A6 A(3,7,8) 110.7282 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.1971 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.1957 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.7359 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.1987 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.7071 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.7081 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9967 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9975 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.992 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0088 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.997 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9866 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9984 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9958 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.590333 1.503098 0.000000 2 1 0 -1.590555 -0.064175 -0.904922 3 1 0 -1.590614 -0.064220 0.904863 4 1 0 0.700531 -0.586512 0.000060 5 1 0 0.700053 0.980709 -0.904978 6 1 0 0.700071 0.980791 0.904921 7 7 0 -1.195219 0.458167 0.000000 8 5 0 0.305031 0.458167 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 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 0.077248 1.042048 2 1 0 -1.062108 0.863819 -0.587840 3 1 0 -1.062162 -0.941016 -0.454080 4 1 0 1.228973 -0.077301 -1.041871 5 1 0 1.228515 0.941131 0.454148 6 1 0 1.228538 -0.863809 0.588043 7 7 0 -0.666762 -0.000007 -0.000029 8 5 0 0.833488 -0.000005 -0.000050 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501021 20.0984297 20.0981220 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7274192595 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= 30 RedAO= T EigKep= 1.05D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=992637. 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) = -82.7275803534 A.U. after 10 cycles NFock= 10 Conv=0.84D-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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.35941 -6.57967 -0.93041 -0.53189 -0.53189 Alpha occ. eigenvalues -- -0.52331 -0.36500 -0.25476 -0.25475 Alpha virt. eigenvalues -- 0.01494 0.08232 0.08232 0.23578 0.26592 Alpha virt. eigenvalues -- 0.26595 0.40663 0.48674 0.48674 0.57699 Alpha virt. eigenvalues -- 0.78980 0.88084 0.91088 0.91090 1.15436 Alpha virt. eigenvalues -- 1.15441 1.25620 1.30371 1.30373 1.36073 Alpha virt. eigenvalues -- 2.46138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.458537 -0.021954 -0.021953 0.003873 -0.003828 -0.003829 2 H -0.021954 0.458579 -0.021955 -0.003822 -0.003827 0.003875 3 H -0.021953 -0.021955 0.458573 -0.003823 0.003875 -0.003825 4 H 0.003873 -0.003822 -0.003823 0.636621 -0.026152 -0.026154 5 H -0.003828 -0.003827 0.003875 -0.026152 0.636776 -0.026152 6 H -0.003829 0.003875 -0.003825 -0.026154 -0.026152 0.636770 7 N 0.299553 0.299515 0.299514 -0.023566 -0.023592 -0.023591 8 B -0.038559 -0.038536 -0.038530 0.434049 0.434017 0.434018 7 8 1 H 0.299553 -0.038559 2 H 0.299515 -0.038536 3 H 0.299514 -0.038530 4 H -0.023566 0.434049 5 H -0.023592 0.434017 6 H -0.023591 0.434018 7 N 6.690923 0.156843 8 B 0.156843 3.992250 Mulliken charges: 1 1 H 0.328160 2 H 0.328124 3 H 0.328124 4 H 0.008975 5 H 0.008883 6 H 0.008886 7 N -0.675599 8 B -0.335553 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.308809 8 B -0.308809 Electronic spatial extent (au): = 109.8113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9188 Y= 0.0000 Z= -0.0002 Tot= 5.9188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2132 YY= -15.1924 ZZ= -15.1921 XY= 0.0000 XZ= -0.0004 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6806 YY= 0.3402 ZZ= 0.3405 XY= 0.0000 XZ= -0.0004 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.8529 YYY= -0.3966 ZZZ= 1.7568 XYY= -7.8037 XXY= -0.0002 XXZ= -0.0010 XZZ= -7.8031 YZZ= 0.3966 YYZ= -1.7576 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.0314 YYYY= -31.5525 ZZZZ= -31.5486 XXXY= 0.0003 XXXZ= 0.0004 YYYX= 0.2832 YYYZ= 0.0000 ZZZX= -1.2569 ZZZY= 0.0002 XXYY= -20.6832 XXZZ= -20.6834 YYZZ= -10.5171 XXYZ= 0.0001 YYXZ= 1.2553 ZZXY= -0.2833 N-N= 4.172741925952D+01 E-N=-2.745381203502D+02 KE= 8.196325361055D+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 0.013352255 -0.049610406 0.000001244 2 1 0.013365528 0.024795572 0.042962561 3 1 0.013369954 0.024798685 -0.042957451 4 1 0.012995116 -0.053947141 0.000001544 5 1 0.012970426 0.026934813 -0.046644826 6 1 0.012970446 0.026941068 0.046643615 7 7 -0.102335774 -0.000003187 -0.000008395 8 5 0.023312049 0.000090595 0.000001708 ------------------------------------------------------------------- Cartesian Forces: Max 0.102335774 RMS 0.034249186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062248037 RMS 0.027555238 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=-5.73360421D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.06209150 RMS(Int)= 0.00091630 Iteration 2 RMS(Cart)= 0.00130753 RMS(Int)= 0.00015787 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00015787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.05113 0.00000 -0.10318 -0.10318 2.00790 R2 2.11110 -0.05112 0.00000 -0.10318 -0.10318 2.00792 R3 2.11109 -0.05112 0.00000 -0.10318 -0.10318 2.00791 R4 2.11090 0.05505 0.00000 0.11108 0.11108 2.22198 R5 2.11115 0.05497 0.00000 0.11095 0.11095 2.22211 R6 2.11115 0.05497 0.00000 0.11096 0.11096 2.22211 R7 2.83506 0.06225 0.00000 0.12400 0.12400 2.95906 A1 1.88829 -0.00533 0.00000 -0.01860 -0.01874 1.86955 A2 1.88831 -0.00533 0.00000 -0.01860 -0.01875 1.86956 A3 1.93230 0.00511 0.00000 0.01783 0.01767 1.94997 A4 1.88832 -0.00533 0.00000 -0.01861 -0.01875 1.86957 A5 1.93251 0.00510 0.00000 0.01780 0.01764 1.95016 A6 1.93257 0.00509 0.00000 0.01778 0.01762 1.95019 A7 1.88840 0.00731 0.00000 0.02551 0.02520 1.91359 A8 1.88837 0.00731 0.00000 0.02551 0.02521 1.91358 A9 1.93271 -0.00703 0.00000 -0.02454 -0.02484 1.90786 A10 1.88842 0.00729 0.00000 0.02545 0.02515 1.91357 A11 1.93220 -0.00697 0.00000 -0.02432 -0.02462 1.90758 A12 1.93222 -0.00697 0.00000 -0.02433 -0.02463 1.90759 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04715 -0.00001 0.00000 -0.00004 -0.00004 -1.04719 D3 1.04706 0.00000 0.00000 0.00002 0.00002 1.04708 D4 -1.04735 0.00000 0.00000 0.00002 0.00002 -1.04733 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 0.00002 0.00002 -1.04728 Item Value Threshold Converged? Maximum Force 0.062248 0.000450 NO RMS Force 0.027555 0.000300 NO Maximum Displacement 0.122667 0.001800 NO RMS Displacement 0.061596 0.001200 NO Predicted change in Energy=-2.957794D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.619610 1.445224 0.000000 2 1 0 -1.619747 -0.035268 -0.854813 3 1 0 -1.619788 -0.035307 0.854757 4 1 0 0.728489 -0.651424 0.000061 5 1 0 0.728150 1.013160 -0.961132 6 1 0 0.728157 1.013250 0.961077 7 7 0 -1.226277 0.458173 -0.000005 8 5 0 0.339590 0.458220 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.709549 0.000000 3 H 1.709556 1.709569 0.000000 4 H 3.147936 2.573844 2.573813 0.000000 5 H 2.573408 2.573543 3.147944 1.922169 0.000000 6 H 2.573379 3.147935 2.573639 1.922159 1.922209 7 N 1.062534 1.062544 1.062540 2.247737 2.247568 8 B 2.193773 2.193909 2.193932 1.175820 1.175888 6 7 8 6 H 0.000000 7 N 2.247576 0.000000 8 B 1.175888 1.565867 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 -1.088445 0.114109 0.980425 2 1 0 -1.088639 0.792019 -0.588969 3 1 0 -1.088671 -0.906090 -0.391353 4 1 0 1.259580 -0.128357 -1.102240 5 1 0 1.259295 1.018844 0.440052 6 1 0 1.259311 -0.890465 0.662381 7 7 0 -0.695147 -0.000006 -0.000021 8 5 0 0.870720 -0.000004 -0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 75.7787132 18.8420342 18.8419218 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0920519248 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= 30 RedAO= T EigKep= 1.39D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sjl212\Desktop\3rdyearlab\SJL_BH3NH3_321G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 0.020936 -0.000007 0.000000 Ang= 2.40 deg. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=992637. 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) = -82.7580464075 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.009056270 -0.020119546 0.000000742 2 1 0.009064331 0.010056539 0.017426468 3 1 0.009066136 0.010057519 -0.017423411 4 1 0.001102389 -0.019442283 0.000000269 5 1 0.001101016 0.009704629 -0.016809819 6 1 0.001100401 0.009706634 0.016808840 7 7 -0.057431707 -0.000002334 -0.000005185 8 5 0.026941164 0.000038842 0.000002096 ------------------------------------------------------------------- Cartesian Forces: Max 0.057431707 RMS 0.016608343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030244971 RMS 0.011404791 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= -3.05D-02 DEPred=-2.96D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05748 0.05749 0.06178 0.06180 Eigenvalues --- 0.15195 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16307 0.28708 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32070 0.34280 RFO step: Lambda=-2.64419446D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70108. Iteration 1 RMS(Cart)= 0.04316514 RMS(Int)= 0.00185515 Iteration 2 RMS(Cart)= 0.00181428 RMS(Int)= 0.00085282 Iteration 3 RMS(Cart)= 0.00000536 RMS(Int)= 0.00085281 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00790 -0.02204 -0.07234 -0.01317 -0.08551 1.92239 R2 2.00792 -0.02205 -0.07234 -0.01319 -0.08553 1.92238 R3 2.00791 -0.02204 -0.07234 -0.01319 -0.08553 1.92238 R4 2.22198 0.01871 0.07788 -0.01241 0.06547 2.28745 R5 2.22211 0.01868 0.07779 -0.01240 0.06539 2.28750 R6 2.22211 0.01868 0.07779 -0.01240 0.06539 2.28749 R7 2.95906 0.03024 0.08693 0.03354 0.12047 3.07953 A1 1.86955 0.00097 -0.01314 0.03164 0.01826 1.88781 A2 1.86956 0.00097 -0.01314 0.03163 0.01825 1.88781 A3 1.94997 -0.00089 0.01239 -0.02924 -0.01710 1.93287 A4 1.86957 0.00097 -0.01315 0.03162 0.01823 1.88780 A5 1.95016 -0.00090 0.01237 -0.02931 -0.01719 1.93297 A6 1.95019 -0.00090 0.01235 -0.02933 -0.01722 1.93297 A7 1.91359 0.00598 0.01766 0.03419 0.04991 1.96350 A8 1.91358 0.00598 0.01767 0.03420 0.04992 1.96349 A9 1.90786 -0.00603 -0.01742 -0.03447 -0.05359 1.85427 A10 1.91357 0.00597 0.01763 0.03422 0.04991 1.96348 A11 1.90758 -0.00601 -0.01726 -0.03439 -0.05335 1.85423 A12 1.90759 -0.00601 -0.01727 -0.03439 -0.05336 1.85423 D1 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04719 0.00000 -0.00002 -0.00004 -0.00006 -1.04725 D3 1.04708 0.00000 0.00002 0.00003 0.00004 1.04712 D4 -1.04733 0.00000 0.00001 0.00004 0.00005 -1.04728 D5 1.04713 0.00000 -0.00001 0.00000 0.00000 1.04713 D6 3.14140 0.00000 0.00003 0.00007 0.00010 3.14150 D7 1.04717 0.00000 0.00000 -0.00002 -0.00002 1.04715 D8 -3.14155 0.00000 -0.00002 -0.00006 -0.00008 3.14156 D9 -1.04728 0.00000 0.00002 0.00001 0.00002 -1.04726 Item Value Threshold Converged? Maximum Force 0.030245 0.000450 NO RMS Force 0.011405 0.000300 NO Maximum Displacement 0.099074 0.001800 NO RMS Displacement 0.043409 0.001200 NO Predicted change in Energy=-7.273251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.612131 1.409498 -0.000001 2 1 0 -1.612134 -0.017442 -0.823874 3 1 0 -1.612152 -0.017473 0.823824 4 1 0 0.716504 -0.703852 0.000059 5 1 0 0.716371 1.039364 -1.006507 6 1 0 0.716362 1.039458 1.006455 7 7 0 -1.251738 0.458192 -0.000012 8 5 0 0.377881 0.458284 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.647703 0.000000 3 H 1.647706 1.647698 0.000000 4 H 3.144645 2.563704 2.563658 0.000000 5 H 2.563586 2.563616 3.144684 2.012953 0.000000 6 H 2.563545 3.144684 2.563676 2.012949 2.012962 7 N 1.017284 1.017281 1.017282 2.285677 2.285660 8 B 2.205665 2.205730 2.205734 1.210465 1.210490 6 7 8 6 H 0.000000 7 N 2.285665 0.000000 8 B 1.210490 1.629619 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 -1.080966 0.329106 0.892583 2 1 0 -1.081062 0.608439 -0.731269 3 1 0 -1.081066 -0.937523 -0.161261 4 1 0 1.247542 -0.402115 -1.090383 5 1 0 1.247505 1.145377 0.196957 6 1 0 1.247513 -0.743251 0.893450 7 7 0 -0.720630 -0.000002 -0.000004 8 5 0 0.908989 -0.000004 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 74.1040155 18.0418553 18.0418411 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8028058309 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= 30 RedAO= T EigKep= 1.65D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sjl212\Desktop\3rdyearlab\SJL_BH3NH3_321G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992964 0.118414 -0.000009 0.000001 Ang= 13.60 deg. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=992637. 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) = -82.7654839132 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0100 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 -0.001618662 0.010252281 0.000000249 2 1 -0.001614782 -0.005127642 -0.008882175 3 1 -0.001614405 -0.005127224 0.008882082 4 1 -0.000463667 -0.001349547 -0.000000652 5 1 -0.000466532 0.000669837 -0.001160049 6 1 -0.000466432 0.000669615 0.001160793 7 7 -0.008265718 0.000004118 0.000000042 8 5 0.014510198 0.000008562 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.014510198 RMS 0.005034210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013113568 RMS 0.004291475 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= -7.44D-03 DEPred=-7.27D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 8.4853D-01 7.7778D-01 Trust test= 1.02D+00 RLast= 2.59D-01 DXMaxT set to 7.78D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05922 0.05922 0.06718 0.06718 Eigenvalues --- 0.13476 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16309 0.25260 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32759 0.43550 RFO step: Lambda=-1.56659770D-03 EMin= 8.94965558D-03 Quartic linear search produced a step of -0.01746. Iteration 1 RMS(Cart)= 0.01364543 RMS(Int)= 0.00012879 Iteration 2 RMS(Cart)= 0.00016905 RMS(Int)= 0.00003710 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92239 0.01016 0.00149 0.01969 0.02119 1.94357 R2 1.92238 0.01016 0.00149 0.01970 0.02119 1.94358 R3 1.92238 0.01016 0.00149 0.01970 0.02119 1.94357 R4 2.28745 0.00117 -0.00114 0.01363 0.01248 2.29993 R5 2.28750 0.00116 -0.00114 0.01358 0.01244 2.29994 R6 2.28749 0.00116 -0.00114 0.01359 0.01245 2.29994 R7 3.07953 0.01311 -0.00210 0.05375 0.05165 3.13118 A1 1.88781 0.00204 -0.00032 0.01249 0.01211 1.89992 A2 1.88781 0.00204 -0.00032 0.01249 0.01211 1.89992 A3 1.93287 -0.00194 0.00030 -0.01190 -0.01167 1.92120 A4 1.88780 0.00204 -0.00032 0.01250 0.01212 1.89992 A5 1.93297 -0.00195 0.00030 -0.01196 -0.01173 1.92124 A6 1.93297 -0.00195 0.00030 -0.01197 -0.01173 1.92124 A7 1.96350 0.00093 -0.00087 0.01027 0.00935 1.97285 A8 1.96349 0.00093 -0.00087 0.01027 0.00935 1.97285 A9 1.85427 -0.00107 0.00094 -0.01180 -0.01091 1.84336 A10 1.96348 0.00093 -0.00087 0.01027 0.00935 1.97283 A11 1.85423 -0.00107 0.00093 -0.01177 -0.01088 1.84335 A12 1.85423 -0.00107 0.00093 -0.01177 -0.01088 1.84335 D1 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D2 -1.04725 0.00000 0.00000 0.00001 0.00001 -1.04724 D3 1.04712 0.00000 0.00000 0.00002 0.00002 1.04715 D4 -1.04728 0.00000 0.00000 0.00003 0.00003 -1.04725 D5 1.04713 0.00000 0.00000 0.00003 0.00003 1.04715 D6 3.14150 0.00000 0.00000 0.00004 0.00004 3.14153 D7 1.04715 0.00000 0.00000 0.00001 0.00001 1.04716 D8 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D9 -1.04726 0.00000 0.00000 0.00002 0.00002 -1.04724 Item Value Threshold Converged? Maximum Force 0.013114 0.000450 NO RMS Force 0.004291 0.000300 NO Maximum Displacement 0.028366 0.001800 NO RMS Displacement 0.013590 0.001200 NO Predicted change in Energy=-7.891583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.617174 1.424180 -0.000011 2 1 0 -1.617124 -0.024797 -0.836590 3 1 0 -1.617136 -0.024807 0.836551 4 1 0 0.720592 -0.713830 0.000049 5 1 0 0.720493 1.044352 -1.015128 6 1 0 0.720479 1.044433 1.015086 7 7 0 -1.264058 0.458203 -0.000014 8 5 0 0.392892 0.458294 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.673140 0.000000 3 H 1.673140 1.673140 0.000000 4 H 3.168002 2.576751 2.576716 0.000000 5 H 2.576707 2.576705 3.168016 2.030219 0.000000 6 H 2.576675 3.168019 2.576741 2.030219 2.030214 7 N 1.028495 1.028496 1.028495 2.304886 2.304880 8 B 2.230090 2.230117 2.230116 1.217071 1.217075 6 7 8 6 H 0.000000 7 N 2.304882 0.000000 8 B 1.217075 1.656950 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 -1.085241 0.964068 0.060984 2 1 0 -1.085280 -0.429210 -0.865392 3 1 0 -1.085277 -0.534836 0.804411 4 1 0 1.252405 -1.169811 -0.073946 5 1 0 1.252396 0.648947 -0.976113 6 1 0 1.252400 0.520871 1.050057 7 7 0 -0.732179 -0.000001 0.000000 8 5 0 0.924771 -0.000004 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4522576 17.6047109 17.6047035 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3494521672 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= 30 RedAO= T EigKep= 1.72D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sjl212\Desktop\3rdyearlab\SJL_BH3NH3_321G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.838003 0.545666 0.000001 -0.000001 Ang= 66.14 deg. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=992637. 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) = -82.7664088010 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0112 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 0.000479281 0.000197167 -0.000000140 2 1 0.000480797 -0.000098728 -0.000170694 3 1 0.000480695 -0.000098549 0.000171163 4 1 -0.000887362 0.001776735 -0.000000253 5 1 -0.000887367 -0.000889709 0.001539776 6 1 -0.000887826 -0.000889318 -0.001539851 7 7 -0.007341429 0.000001187 -0.000000257 8 5 0.008563210 0.000001215 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.008563210 RMS 0.002414179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005900656 RMS 0.001323422 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= -9.25D-04 DEPred=-7.89D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.71D-02 DXNew= 1.3081D+00 2.3140D-01 Trust test= 1.17D+00 RLast= 7.71D-02 DXMaxT set to 7.78D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.06041 0.06041 0.06826 0.06826 Eigenvalues --- 0.10719 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16262 0.22153 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.36965 0.44374 RFO step: Lambda=-2.02410727D-04 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.24610. Iteration 1 RMS(Cart)= 0.00562548 RMS(Int)= 0.00004519 Iteration 2 RMS(Cart)= 0.00003599 RMS(Int)= 0.00003324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94357 0.00002 0.00521 -0.00581 -0.00060 1.94298 R2 1.94358 0.00002 0.00522 -0.00581 -0.00060 1.94298 R3 1.94357 0.00002 0.00521 -0.00581 -0.00060 1.94298 R4 2.29993 -0.00195 0.00307 -0.00504 -0.00197 2.29796 R5 2.29994 -0.00195 0.00306 -0.00505 -0.00199 2.29795 R6 2.29994 -0.00195 0.00306 -0.00505 -0.00199 2.29795 R7 3.13118 0.00590 0.01271 0.02485 0.03756 3.16874 A1 1.89992 0.00050 0.00298 0.00327 0.00622 1.90614 A2 1.89992 0.00050 0.00298 0.00327 0.00621 1.90613 A3 1.92120 -0.00049 -0.00287 -0.00318 -0.00609 1.91511 A4 1.89992 0.00050 0.00298 0.00327 0.00621 1.90613 A5 1.92124 -0.00049 -0.00289 -0.00321 -0.00613 1.91511 A6 1.92124 -0.00049 -0.00289 -0.00321 -0.00613 1.91511 A7 1.97285 0.00043 0.00230 0.00439 0.00663 1.97947 A8 1.97285 0.00043 0.00230 0.00440 0.00663 1.97948 A9 1.84336 -0.00050 -0.00269 -0.00521 -0.00795 1.83541 A10 1.97283 0.00043 0.00230 0.00440 0.00664 1.97947 A11 1.84335 -0.00050 -0.00268 -0.00520 -0.00793 1.83542 A12 1.84335 -0.00051 -0.00268 -0.00521 -0.00794 1.83541 D1 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D2 -1.04724 0.00000 0.00000 0.00000 0.00001 -1.04723 D3 1.04715 0.00000 0.00001 0.00001 0.00002 1.04716 D4 -1.04725 0.00000 0.00001 0.00002 0.00002 -1.04723 D5 1.04715 0.00000 0.00001 0.00001 0.00002 1.04717 D6 3.14153 0.00000 0.00001 0.00002 0.00003 3.14156 D7 1.04716 0.00000 0.00000 0.00000 0.00001 1.04717 D8 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D9 -1.04724 0.00000 0.00000 0.00000 0.00001 -1.04723 Item Value Threshold Converged? Maximum Force 0.005901 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.021308 0.001800 NO RMS Displacement 0.005612 0.001200 NO Predicted change in Energy=-1.325423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.619773 1.426023 -0.000018 2 1 0 -1.619689 -0.025727 -0.838182 3 1 0 -1.619698 -0.025723 0.838152 4 1 0 0.722263 -0.715389 0.000041 5 1 0 0.722186 1.045130 -1.016468 6 1 0 0.722164 1.045203 1.016433 7 7 0 -1.272657 0.458210 -0.000014 8 5 0 0.404167 0.458299 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.676334 0.000000 3 H 1.676334 1.676334 0.000000 4 H 3.173449 2.581277 2.581250 0.000000 5 H 2.581283 2.581259 3.173446 2.032908 0.000000 6 H 2.581253 3.173446 2.581275 2.032913 2.032901 7 N 1.028178 1.028178 1.028179 2.314528 2.314530 8 B 2.243396 2.243395 2.243392 1.216030 1.216023 6 7 8 6 H 0.000000 7 N 2.314527 0.000000 8 B 1.216024 1.676824 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 -1.087483 0.948858 -0.190697 2 1 0 -1.087482 -0.639579 -0.726386 3 1 0 -1.087478 -0.309281 0.917085 4 1 0 1.254440 -1.150688 0.231298 5 1 0 1.254448 0.375032 -1.112166 6 1 0 1.254443 0.775653 0.880869 7 7 0 -0.740418 0.000000 -0.000001 8 5 0 0.936407 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 72.2265593 17.3336677 17.3336507 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1788720790 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= 30 RedAO= T EigKep= 1.73D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sjl212\Desktop\3rdyearlab\SJL_BH3NH3_321G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991465 0.130377 0.000000 -0.000001 Ang= 14.98 deg. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=992637. 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) = -82.7665823789 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0114 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 0.000187799 -0.000170205 -0.000000171 2 1 0.000187771 0.000085371 0.000147772 3 1 0.000187771 0.000085709 -0.000147869 4 1 -0.000523252 0.001627755 0.000000379 5 1 -0.000522292 -0.000813143 0.001407690 6 1 -0.000522424 -0.000813024 -0.001407842 7 7 -0.002138665 -0.000000604 0.000000441 8 5 0.003143291 -0.000001858 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.003143291 RMS 0.000987467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001708032 RMS 0.000641062 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= -1.74D-04 DEPred=-1.33D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 1.3081D+00 1.3325D-01 Trust test= 1.31D+00 RLast= 4.44D-02 DXMaxT set to 7.78D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.06103 0.06103 0.06903 0.06903 Eigenvalues --- 0.09071 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16235 0.20545 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32823 0.46121 RFO step: Lambda=-2.30589721D-05 EMin= 8.94965531D-03 Quartic linear search produced a step of 0.43551. Iteration 1 RMS(Cart)= 0.00262449 RMS(Int)= 0.00001333 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00001271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94298 -0.00022 -0.00026 -0.00022 -0.00048 1.94250 R2 1.94298 -0.00022 -0.00026 -0.00022 -0.00048 1.94250 R3 1.94298 -0.00022 -0.00026 -0.00022 -0.00048 1.94250 R4 2.29796 -0.00171 -0.00086 -0.00470 -0.00555 2.29241 R5 2.29795 -0.00171 -0.00087 -0.00469 -0.00555 2.29240 R6 2.29795 -0.00171 -0.00087 -0.00469 -0.00555 2.29240 R7 3.16874 0.00158 0.01636 -0.00035 0.01600 3.18474 A1 1.90614 0.00012 0.00271 -0.00034 0.00236 1.90850 A2 1.90613 0.00012 0.00271 -0.00034 0.00236 1.90849 A3 1.91511 -0.00011 -0.00265 0.00033 -0.00234 1.91278 A4 1.90613 0.00012 0.00271 -0.00033 0.00236 1.90849 A5 1.91511 -0.00011 -0.00267 0.00033 -0.00235 1.91277 A6 1.91511 -0.00011 -0.00267 0.00034 -0.00235 1.91276 A7 1.97947 0.00009 0.00289 -0.00040 0.00246 1.98193 A8 1.97948 0.00009 0.00289 -0.00041 0.00246 1.98194 A9 1.83541 -0.00011 -0.00346 0.00049 -0.00300 1.83241 A10 1.97947 0.00009 0.00289 -0.00040 0.00246 1.98193 A11 1.83542 -0.00011 -0.00345 0.00049 -0.00299 1.83243 A12 1.83541 -0.00011 -0.00346 0.00049 -0.00299 1.83242 D1 3.14156 0.00000 0.00001 0.00000 0.00000 3.14156 D2 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D3 1.04716 0.00000 0.00001 0.00000 0.00001 1.04717 D4 -1.04723 0.00000 0.00001 0.00000 0.00001 -1.04722 D5 1.04717 0.00000 0.00001 0.00000 0.00001 1.04717 D6 3.14156 0.00000 0.00001 0.00000 0.00001 3.14157 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D8 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D9 -1.04723 0.00000 0.00000 0.00000 0.00001 -1.04722 Item Value Threshold Converged? Maximum Force 0.001708 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.009363 0.001800 NO RMS Displacement 0.002625 0.001200 NO Predicted change in Energy=-2.731231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.620940 1.426596 -0.000020 2 1 0 -1.620846 -0.026017 -0.838676 3 1 0 -1.620854 -0.026007 0.838650 4 1 0 0.722937 -0.713496 0.000039 5 1 0 0.722871 1.044186 -1.014829 6 1 0 0.722845 1.044252 1.014796 7 7 0 -1.276171 0.458212 -0.000014 8 5 0 0.409122 0.458302 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.677327 0.000000 3 H 1.677326 1.677326 0.000000 4 H 3.173917 2.582516 2.582492 0.000000 5 H 2.582542 2.582513 3.173916 2.029630 0.000000 6 H 2.582511 3.173913 2.582519 2.029633 2.029625 7 N 1.027927 1.027926 1.027926 2.317181 2.317193 8 B 2.249165 2.249157 2.249154 1.213090 1.213084 6 7 8 6 H 0.000000 7 N 2.317185 0.000000 8 B 1.213085 1.685293 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 -1.088579 0.948897 -0.193388 2 1 0 -1.088568 -0.641931 -0.725075 3 1 0 -1.088564 -0.306971 0.918465 4 1 0 1.255184 -1.148203 0.234040 5 1 0 1.255205 0.371415 -1.111383 6 1 0 1.255192 0.776781 0.877349 7 7 0 -0.743861 0.000001 -0.000001 8 5 0 0.941432 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 72.3306112 17.2254838 17.2254716 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1272949509 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= 30 RedAO= T EigKep= 1.72D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sjl212\Desktop\3rdyearlab\SJL_BH3NH3_321G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001356 0.000000 0.000000 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=992637. 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) = -82.7666145572 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0114 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 0.000063549 -0.000214267 -0.000000185 2 1 0.000063022 0.000107303 0.000185697 3 1 0.000063086 0.000107384 -0.000185503 4 1 -0.000139987 0.000502908 0.000000286 5 1 -0.000139724 -0.000250749 0.000433785 6 1 -0.000139482 -0.000250449 -0.000433939 7 7 -0.000087679 -0.000000008 -0.000000116 8 5 0.000317216 -0.000002122 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502908 RMS 0.000211317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522075 RMS 0.000186546 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= -3.22D-05 DEPred=-2.73D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 1.3081D+00 6.2031D-02 Trust test= 1.18D+00 RLast= 2.07D-02 DXMaxT set to 7.78D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.06127 0.06127 0.06932 0.06933 Eigenvalues --- 0.08641 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16271 0.19942 0.27026 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.45786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.79955086D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14631 -0.14631 Iteration 1 RMS(Cart)= 0.00065660 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94250 -0.00022 -0.00007 -0.00032 -0.00039 1.94211 R2 1.94250 -0.00022 -0.00007 -0.00032 -0.00039 1.94211 R3 1.94250 -0.00022 -0.00007 -0.00032 -0.00039 1.94211 R4 2.29241 -0.00052 -0.00081 -0.00120 -0.00201 2.29040 R5 2.29240 -0.00052 -0.00081 -0.00119 -0.00200 2.29039 R6 2.29240 -0.00052 -0.00081 -0.00119 -0.00200 2.29040 R7 3.18474 -0.00010 0.00234 -0.00222 0.00012 3.18487 A1 1.90850 -0.00001 0.00035 -0.00040 -0.00005 1.90844 A2 1.90849 -0.00001 0.00035 -0.00040 -0.00005 1.90844 A3 1.91278 0.00001 -0.00034 0.00039 0.00005 1.91283 A4 1.90849 -0.00001 0.00035 -0.00040 -0.00005 1.90844 A5 1.91277 0.00001 -0.00034 0.00040 0.00006 1.91282 A6 1.91276 0.00001 -0.00034 0.00040 0.00005 1.91281 A7 1.98193 0.00001 0.00036 -0.00035 0.00001 1.98194 A8 1.98194 0.00001 0.00036 -0.00035 0.00001 1.98194 A9 1.83241 -0.00001 -0.00044 0.00044 0.00000 1.83240 A10 1.98193 0.00001 0.00036 -0.00035 0.00001 1.98194 A11 1.83243 -0.00001 -0.00044 0.00043 -0.00001 1.83242 A12 1.83242 -0.00001 -0.00044 0.00043 -0.00001 1.83241 D1 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D2 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D3 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D4 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D5 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D6 3.14157 0.00000 0.00000 -0.00001 0.00000 3.14157 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D8 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D9 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04723 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.001934 0.001800 NO RMS Displacement 0.000657 0.001200 YES Predicted change in Energy=-1.691080D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.620853 1.426384 -0.000020 2 1 0 -1.620764 -0.025909 -0.838494 3 1 0 -1.620772 -0.025902 0.838466 4 1 0 0.722789 -0.712472 0.000040 5 1 0 0.722718 1.043674 -1.013945 6 1 0 0.722694 1.043742 1.013912 7 7 0 -1.276104 0.458211 -0.000014 8 5 0 0.409255 0.458300 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.676960 0.000000 3 H 1.676960 1.676960 0.000000 4 H 3.172911 2.582005 2.581979 0.000000 5 H 2.582021 2.581995 3.172911 2.027859 0.000000 6 H 2.581992 3.172909 2.582004 2.027861 2.027856 7 N 1.027721 1.027721 1.027721 2.316478 2.316487 8 B 2.249116 2.249112 2.249108 1.212027 1.212025 6 7 8 6 H 0.000000 7 N 2.316481 0.000000 8 B 1.212025 1.685359 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 -1.088544 0.942964 -0.219578 2 1 0 -1.088538 -0.661645 -0.706842 3 1 0 -1.088533 -0.281322 0.926422 4 1 0 1.254985 -1.140273 0.265559 5 1 0 1.254999 0.340155 -1.120279 6 1 0 1.254990 0.800115 0.854724 7 7 0 -0.743846 0.000001 -0.000001 8 5 0 0.941513 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4184889 17.2282059 17.2281997 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1375743213 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= 30 RedAO= T EigKep= 1.72D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sjl212\Desktop\3rdyearlab\SJL_BH3NH3_321G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.013867 0.000000 0.000000 Ang= 1.59 deg. Keep R1 ints in memory in canonical form, NReq=992637. 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) = -82.7666165111 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0113 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 0.000023485 -0.000054349 -0.000000194 2 1 0.000023207 0.000027286 0.000047265 3 1 0.000023190 0.000027550 -0.000047219 4 1 -0.000024736 0.000053664 0.000000122 5 1 -0.000024647 -0.000026735 0.000045783 6 1 -0.000024492 -0.000026493 -0.000046062 7 7 0.000016793 -0.000000227 0.000000168 8 5 -0.000012800 -0.000000696 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054349 RMS 0.000029811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086675 RMS 0.000032224 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= -1.95D-06 DEPred=-1.69D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-03 DXNew= 1.3081D+00 1.0622D-02 Trust test= 1.16D+00 RLast= 3.54D-03 DXMaxT set to 7.78D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.06127 0.06127 0.06933 0.06933 Eigenvalues --- 0.08457 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16265 0.21112 0.23475 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.43596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.58469450D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21634 -0.24906 0.03271 Iteration 1 RMS(Cart)= 0.00019326 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94211 -0.00006 -0.00007 -0.00007 -0.00013 1.94198 R2 1.94211 -0.00006 -0.00007 -0.00007 -0.00013 1.94198 R3 1.94211 -0.00006 -0.00007 -0.00007 -0.00013 1.94198 R4 2.29040 -0.00006 -0.00025 0.00001 -0.00024 2.29016 R5 2.29039 -0.00006 -0.00025 0.00002 -0.00024 2.29016 R6 2.29040 -0.00006 -0.00025 0.00002 -0.00024 2.29016 R7 3.18487 -0.00009 -0.00050 -0.00004 -0.00054 3.18433 A1 1.90844 0.00000 -0.00009 0.00008 -0.00001 1.90843 A2 1.90844 0.00000 -0.00009 0.00008 -0.00001 1.90843 A3 1.91283 0.00000 0.00009 -0.00008 0.00001 1.91283 A4 1.90844 0.00000 -0.00009 0.00008 -0.00001 1.90843 A5 1.91282 0.00000 0.00009 -0.00008 0.00001 1.91283 A6 1.91281 0.00000 0.00009 -0.00008 0.00001 1.91283 A7 1.98194 0.00001 -0.00008 0.00010 0.00002 1.98196 A8 1.98194 0.00001 -0.00008 0.00010 0.00002 1.98197 A9 1.83240 -0.00001 0.00010 -0.00012 -0.00003 1.83238 A10 1.98194 0.00001 -0.00008 0.00010 0.00002 1.98196 A11 1.83242 -0.00001 0.00010 -0.00013 -0.00003 1.83239 A12 1.83241 -0.00001 0.00010 -0.00012 -0.00003 1.83238 D1 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D2 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D3 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D4 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D5 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D8 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D9 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000361 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-5.541366D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0277 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.0277 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.0277 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.212 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.212 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.212 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6854 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 109.3456 -DE/DX = 0.0 ! ! A2 A(1,7,3) 109.3456 -DE/DX = 0.0 ! ! A3 A(1,7,8) 109.5969 -DE/DX = 0.0 ! ! A4 A(2,7,3) 109.3457 -DE/DX = 0.0 ! ! A5 A(2,7,8) 109.5965 -DE/DX = 0.0 ! ! A6 A(3,7,8) 109.5962 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.5568 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.5569 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.9891 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.5567 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.9898 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.9894 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9983 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0017 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9983 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0015 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9985 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9985 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9983 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9983 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.620853 1.426384 -0.000020 2 1 0 -1.620764 -0.025909 -0.838494 3 1 0 -1.620772 -0.025902 0.838466 4 1 0 0.722789 -0.712472 0.000040 5 1 0 0.722718 1.043674 -1.013945 6 1 0 0.722694 1.043742 1.013912 7 7 0 -1.276104 0.458211 -0.000014 8 5 0 0.409255 0.458300 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.676960 0.000000 3 H 1.676960 1.676960 0.000000 4 H 3.172911 2.582005 2.581979 0.000000 5 H 2.582021 2.581995 3.172911 2.027859 0.000000 6 H 2.581992 3.172909 2.582004 2.027861 2.027856 7 N 1.027721 1.027721 1.027721 2.316478 2.316487 8 B 2.249116 2.249112 2.249108 1.212027 1.212025 6 7 8 6 H 0.000000 7 N 2.316481 0.000000 8 B 1.212025 1.685359 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 -1.088544 0.942964 -0.219578 2 1 0 -1.088538 -0.661645 -0.706842 3 1 0 -1.088533 -0.281322 0.926422 4 1 0 1.254985 -1.140273 0.265559 5 1 0 1.254999 0.340155 -1.120279 6 1 0 1.254990 0.800115 0.854724 7 7 0 -0.743846 0.000001 -0.000001 8 5 0 0.941513 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4184889 17.2282059 17.2281997 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33644 -6.62758 -0.94737 -0.55193 -0.55193 Alpha occ. eigenvalues -- -0.49989 -0.34466 -0.26566 -0.26566 Alpha virt. eigenvalues -- 0.04579 0.12402 0.12402 0.18612 0.23804 Alpha virt. eigenvalues -- 0.23804 0.31677 0.48411 0.48411 0.52796 Alpha virt. eigenvalues -- 0.83461 0.91390 0.91390 0.94499 1.12215 Alpha virt. eigenvalues -- 1.12215 1.21398 1.24842 1.24842 1.28685 Alpha virt. eigenvalues -- 2.40462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418539 -0.022623 -0.022623 0.002242 -0.001828 -0.001828 2 H -0.022623 0.418539 -0.022623 -0.001828 -0.001828 0.002242 3 H -0.022623 -0.022623 0.418539 -0.001828 0.002242 -0.001828 4 H 0.002242 -0.001828 -0.001828 0.674854 -0.021570 -0.021570 5 H -0.001828 -0.001828 0.002242 -0.021570 0.674851 -0.021570 6 H -0.001828 0.002242 -0.001828 -0.021570 -0.021570 0.674852 7 N 0.310236 0.310236 0.310236 -0.022104 -0.022104 -0.022104 8 B -0.025013 -0.025013 -0.025014 0.417568 0.417569 0.417569 7 8 1 H 0.310236 -0.025013 2 H 0.310236 -0.025013 3 H 0.310236 -0.025014 4 H -0.022104 0.417568 5 H -0.022104 0.417569 6 H -0.022104 0.417569 7 N 6.681797 0.162090 8 B 0.162090 3.903371 Mulliken charges: 1 1 H 0.342898 2 H 0.342899 3 H 0.342899 4 H -0.025764 5 H -0.025762 6 H -0.025762 7 N -0.708283 8 B -0.243126 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.320413 8 B -0.320413 Electronic spatial extent (au): = 119.4891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8435 Y= 0.0000 Z= 0.0000 Tot= 5.8435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3157 YY= -15.7400 ZZ= -15.7400 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3838 YY= 0.1919 ZZ= 0.1919 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.7828 YYY= 1.1716 ZZZ= 0.9598 XYY= -8.4968 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.4968 YZZ= -1.1716 YYZ= -0.9598 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.7376 YYYY= -34.4009 ZZZZ= -34.4008 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.7272 YYYZ= 0.0000 ZZZX= -0.5957 ZZZY= 0.0000 XXYY= -23.8383 XXZZ= -23.8384 YYZZ= -11.4670 XXYZ= 0.0000 YYXZ= 0.5957 ZZXY= 0.7272 N-N= 4.013757432134D+01 E-N=-2.712105923407D+02 KE= 8.184154813637D+01 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RB3LYP|3-21G|B1H6N1|SJL212|04-Feb- 2015|0||# opt b3lyp/3-21g geom=connectivity integral=grid=ultrafine||S JL_BH3NH3_321G_OPT||0,1|H,-1.6208527565,1.4263841116,-0.0000199374|H,- 1.6207637031,-0.02590937,-0.8384938341|H,-1.6207715161,-0.0259018151,0 .8384664926|H,0.7227892403,-0.7124718685,0.0000400116|H,0.7227177442,1 .043674089,-1.0139448375|H,0.7226936479,1.0437415168,1.013911595|N,-1. 2761038136,0.4582109092,-0.000014347|B,0.4092548769,0.458299987,-0.000 0011432||Version=EM64W-G09RevD.01|State=1-A|HF=-82.7666165|RMSD=8.715e -009|RMSF=2.981e-005|Dipole=-2.2989936,-0.0001203,-0.0000177|Quadrupol e=-0.2853553,0.1426738,0.1426816,-0.0000201,-0.0000041,-0.0000006|PG=C 01 [X(B1H6N1)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 04 15:54:48 2015.