Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4636. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 30-Jan-2014 ****************************************** %chk=E:\Year 3\Computational\Y3C Inorganic\JAS_bh3_6-31G_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 int=ultraf ine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- BH3 Optimisation 6-31G ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -0.6123 1.59016 0. H 0.9177 1.59016 0. H -1.3873 2.9325 0. H -1.3823 0.25648 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.53 estimate D2E/DX2 ! ! R2 R(1,3) 1.55 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.612295 1.590164 0.000000 2 1 0 0.917705 1.590164 0.000000 3 1 0 -1.387295 2.932503 0.000000 4 1 0 -1.382295 0.256485 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.530000 0.000000 3 H 1.550000 2.667377 0.000000 4 H 1.540000 2.658703 2.676023 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.002165 0.000000 2 1 0 -0.765000 1.327184 0.000000 3 1 0 -0.775000 -1.340175 0.000000 4 1 0 1.540000 0.002166 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.0224546 139.9085705 70.4787939 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.7496404529 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 4.18D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.5169826533 A.U. after 10 cycles NFock= 10 Conv=0.14D-09 -V/T= 2.0353 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.86646 -0.46652 -0.32037 -0.31859 Alpha virt. eigenvalues -- -0.08111 0.02023 0.08937 0.09200 0.41476 Alpha virt. eigenvalues -- 0.42477 0.42662 0.54083 0.78193 0.81057 Alpha virt. eigenvalues -- 0.81064 1.20497 1.20754 1.33031 1.33649 Alpha virt. eigenvalues -- 1.34454 2.02431 2.11477 2.12818 2.13284 Alpha virt. eigenvalues -- 2.19987 2.20394 2.46764 2.64726 2.65980 Alpha virt. eigenvalues -- 3.46256 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.818437 0.346048 0.343987 0.345025 2 H 0.346048 0.729698 -0.014043 -0.014256 3 H 0.343987 -0.014043 0.734111 -0.013834 4 H 0.345025 -0.014256 -0.013834 0.731899 Mulliken charges: 1 1 B 0.146503 2 H -0.047447 3 H -0.050222 4 H -0.048834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 46.2662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0267 Z= 0.0000 Tot= 0.0267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9843 YY= -9.9844 ZZ= -8.0863 XY= -0.0122 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6326 YY= -0.6327 ZZ= 1.2653 XY= -0.0122 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5722 YYY= 0.0749 ZZZ= 0.0000 XYY= -0.5718 XXY= 0.0250 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0301 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8088 YYYY= -34.8096 ZZZZ= -8.5781 XXXY= -0.1292 XXXZ= 0.0000 YYYX= -0.1123 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6031 XXZZ= -7.8452 YYZZ= -7.8453 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0468 N-N= 5.749640452938D+00 E-N=-7.133524990472D+01 KE= 2.561301535922D+01 Symmetry A' KE= 2.561301535922D+01 Symmetry A" KE= 6.455637217287D-65 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 5 -0.000686476 0.000365124 0.000000000 2 1 -0.075416850 0.000053591 0.000000000 3 1 0.038203452 -0.066272264 0.000000000 4 1 0.037899874 0.065853548 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.075416850 RMS 0.037983457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076495190 RMS 0.049731193 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10591 R2 0.00000 0.10131 R3 0.00000 0.00000 0.10358 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.10131 0.10358 0.10591 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.96189579D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.11338571 RMS(Int)= 0.00000908 Iteration 2 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.42D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89128 -0.07542 0.00000 -0.16988 -0.16988 2.72140 R2 2.92908 -0.07650 0.00000 -0.17645 -0.17645 2.75262 R3 2.91018 -0.07598 0.00000 -0.17322 -0.17322 2.73696 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A2 2.09440 0.00015 0.00000 0.00027 0.00027 2.09467 A3 2.09440 -0.00015 0.00000 -0.00027 -0.00027 2.09413 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.076495 0.000015 NO RMS Force 0.049731 0.000010 NO Maximum Displacement 0.170962 0.000060 NO RMS Displacement 0.113386 0.000040 NO Predicted change in Energy=-3.481175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.612867 1.590486 0.000000 2 1 0 0.827236 1.590617 0.000000 3 1 0 -1.341289 2.851895 0.000000 4 1 0 -1.337260 0.336318 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.440102 0.000000 3 H 1.456624 2.508650 0.000000 4 H 1.448338 2.501661 2.515581 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.001837 0.000000 2 1 0 -0.722557 1.247552 0.000000 3 1 0 -0.725779 -1.261095 0.000000 4 1 0 1.448336 0.004357 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 160.3887739 158.3466166 79.6805766 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.1134149472 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 4.09D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "E:\Year 3\Computational\Y3C Inorganic\JAS_bh3_6-31G_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000959 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.5546974475 A.U. after 9 cycles NFock= 9 Conv=0.32D-09 -V/T= 2.0316 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 5 -0.001266949 0.000702679 0.000000000 2 1 -0.067351193 0.000042133 0.000000000 3 1 0.034548384 -0.059919310 0.000000000 4 1 0.034069757 0.059174499 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.067351193 RMS 0.034137672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069165833 RMS 0.044693383 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.77D-02 DEPred=-3.48D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08744 R2 -0.01973 0.08046 R3 -0.01910 -0.02030 0.08386 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00004 0.00004 0.00004 0.00000 0.16000 A3 -0.00004 -0.00004 -0.00004 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13093125 RMS(Int)= 0.09588501 Iteration 2 RMS(Cart)= 0.09585988 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.92D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72140 -0.06735 -0.33976 0.00000 -0.33976 2.38164 R2 2.75262 -0.06917 -0.35291 0.00000 -0.35291 2.39971 R3 2.73696 -0.06828 -0.34643 0.00000 -0.34643 2.39053 A1 2.09439 0.00000 -0.00001 0.00000 -0.00001 2.09439 A2 2.09467 0.00013 0.00054 0.00000 0.00054 2.09521 A3 2.09413 -0.00013 -0.00053 0.00000 -0.00053 2.09359 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.069166 0.000015 NO RMS Force 0.044693 0.000010 NO Maximum Displacement 0.341984 0.000060 NO RMS Displacement 0.226771 0.000040 NO Predicted change in Energy=-6.295345D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.614042 1.591148 0.000000 2 1 0 0.646266 1.591492 0.000000 3 1 0 -1.249268 2.690723 0.000000 4 1 0 -1.247137 0.495953 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.260307 0.000000 3 H 1.269873 2.191199 0.000000 4 H 1.265014 2.187505 2.194771 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.001163 0.000000 2 1 0 -0.640364 1.086662 0.000000 3 1 0 -0.624604 -1.104480 0.000000 4 1 0 1.264968 0.012004 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 209.6900891 208.0903678 104.4435828 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.9990860052 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 3.93D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "E:\Year 3\Computational\Y3C Inorganic\JAS_bh3_6-31G_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003594 Ang= -0.41 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6088850117 A.U. after 10 cycles NFock= 10 Conv=0.14D-09 -V/T= 2.0189 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 5 -0.002276854 0.001317532 0.000000000 2 1 -0.027850539 0.000011326 0.000000000 3 1 0.015453862 -0.026785668 0.000000000 4 1 0.014673531 0.025456809 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027850539 RMS 0.014725907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030923996 RMS 0.019255092 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10980 R2 0.00288 0.10322 R3 0.00340 0.00241 0.10649 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10176 0.10445 0.11330 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-4.59158994D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.41220. Iteration 1 RMS(Cart)= 0.09386888 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.33D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38164 -0.02785 -0.14005 0.01455 -0.12550 2.25614 R2 2.39971 -0.03092 -0.14547 -0.01522 -0.16069 2.23903 R3 2.39053 -0.02938 -0.14280 0.00018 -0.14262 2.24791 A1 2.09439 0.00000 0.00000 0.00000 -0.00001 2.09438 A2 2.09521 0.00004 0.00022 -0.00007 0.00015 2.09535 A3 2.09359 -0.00004 -0.00022 0.00008 -0.00014 2.09345 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030924 0.000015 NO RMS Force 0.019255 0.000010 NO Maximum Displacement 0.135306 0.000060 NO RMS Displacement 0.093869 0.000040 NO Predicted change in Energy=-9.200249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.617479 1.593202 0.000000 2 1 0 0.576419 1.593590 0.000000 3 1 0 -1.210216 2.619122 0.000000 4 1 0 -1.212904 0.563402 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193898 0.000000 3 H 1.184841 2.060044 0.000000 4 H 1.189545 2.064694 2.055721 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 -0.000839 0.000000 2 1 0 -0.621263 1.018682 0.000000 3 1 0 -0.567975 -1.040673 0.000000 4 1 0 1.189238 0.026188 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 237.4929031 235.1155186 118.1491157 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4441637503 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 3.58D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "E:\Year 3\Computational\Y3C Inorganic\JAS_bh3_6-31G_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.000000 -0.007124 Ang= -0.82 deg. Initial guess orbital symmetries: Occupied (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") ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6152933389 A.U. after 9 cycles NFock= 9 Conv=0.17D-09 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 5 0.002990211 -0.001846573 0.000000000 2 1 -0.000717928 -0.000086806 0.000000000 3 1 -0.001744333 0.003184214 0.000000000 4 1 -0.000527950 -0.001250835 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003184214 RMS 0.001524778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003629751 RMS 0.001491766 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.41D-03 DEPred=-9.20D-03 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4644D-01 Trust test= 6.97D-01 RLast= 2.49D-01 DXMaxT set to 7.46D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13359 R2 0.03630 0.14945 R3 0.03179 0.04196 0.14022 A1 0.00001 0.00001 0.00001 0.16000 A2 -0.00043 -0.00055 -0.00049 0.00000 0.16000 A3 0.00042 0.00054 0.00048 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10254 0.10524 0.15998 0.16000 Eigenvalues --- 0.21551 RFO step: Lambda=-7.66969982D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04326. Iteration 1 RMS(Cart)= 0.00926818 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.45D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25614 -0.00072 0.00543 -0.02009 -0.01466 2.24148 R2 2.23903 0.00363 0.00695 0.01796 0.02492 2.26394 R3 2.24791 0.00135 0.00617 -0.00248 0.00369 2.25161 A1 2.09438 0.00000 0.00000 0.00002 0.00002 2.09440 A2 2.09535 -0.00019 -0.00001 -0.00113 -0.00114 2.09421 A3 2.09345 0.00019 0.00001 0.00111 0.00112 2.09457 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003630 0.000015 NO RMS Force 0.001492 0.000010 NO Maximum Displacement 0.017719 0.000060 NO RMS Displacement 0.009269 0.000040 NO Predicted change in Energy=-5.556268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.613935 1.590943 0.000000 2 1 0 0.572204 1.590870 0.000000 3 1 0 -1.212889 2.628498 0.000000 4 1 0 -1.209561 0.559004 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.186139 0.000000 3 H 1.198026 2.064759 0.000000 4 H 1.191499 2.058989 2.069497 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.001262 0.000000 2 1 0 -0.650986 0.992798 0.000000 3 1 0 -0.538541 -1.068897 0.000000 4 1 0 1.189527 0.069787 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7160986 233.9452582 117.6612611 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4288478521 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "E:\Year 3\Computational\Y3C Inorganic\JAS_bh3_6-31G_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.000000 0.000000 -0.017033 Ang= -1.95 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.6152917674 A.U. after 7 cycles NFock= 7 Conv=0.92D-09 -V/T= 2.0112 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 5 -0.003908993 0.002511159 0.000000000 2 1 0.002962901 0.000077790 0.000000000 3 1 0.001265419 -0.002317495 0.000000000 4 1 -0.000319328 -0.000271455 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003908993 RMS 0.001768208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002962897 RMS 0.001509642 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 1.57D-06 DEPred=-5.56D-05 R=-2.83D-02 Trust test=-2.83D-02 RLast= 2.92D-02 DXMaxT set to 3.73D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18814 R2 -0.04046 0.22243 R3 0.02556 0.03363 0.13259 A1 -0.00021 0.00032 0.00003 0.16000 A2 0.00391 -0.00464 0.00000 -0.00002 0.16023 A3 -0.00370 0.00433 -0.00003 0.00002 -0.00022 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16020 D1 0.00000 0.00230 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50895. Iteration 1 RMS(Cart)= 0.00471760 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.14D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24148 0.00296 0.00746 0.00000 0.00746 2.24894 R2 2.26394 -0.00264 -0.01268 0.00000 -0.01268 2.25126 R3 2.25161 0.00039 -0.00188 0.00000 -0.00188 2.24973 A1 2.09440 -0.00001 -0.00001 0.00000 -0.00001 2.09439 A2 2.09421 0.00016 0.00058 0.00000 0.00058 2.09479 A3 2.09457 -0.00015 -0.00057 0.00000 -0.00057 2.09400 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002963 0.000015 NO RMS Force 0.001510 0.000010 NO Maximum Displacement 0.009019 0.000060 NO RMS Displacement 0.004717 0.000040 NO Predicted change in Energy=-2.567417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.615738 1.592093 0.000000 2 1 0 0.574350 1.592254 0.000000 3 1 0 -1.211529 2.623726 0.000000 4 1 0 -1.211262 0.561243 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.190088 0.000000 3 H 1.191316 2.062353 0.000000 4 H 1.190504 2.061891 2.062483 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000194 0.000000 2 1 0 -0.725206 0.943796 0.000000 3 1 0 -0.455056 -1.100787 0.000000 4 1 0 1.180262 0.156023 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.9033167 235.7389754 117.9105587 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4365475423 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 3.59D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Lowest energy guess from the checkpoint file: "E:\Year 3\Computational\Y3C Inorganic\JAS_bh3_6-31G_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998538 0.000000 0.000000 -0.054063 Ang= -6.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999314 0.000000 0.000000 -0.037047 Ang= -4.25 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.6153193390 A.U. after 5 cycles NFock= 5 Conv=0.52D-09 -V/T= 2.0111 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 5 -0.000405426 0.000337880 0.000000000 2 1 0.001071426 -0.000006444 0.000000000 3 1 -0.000241006 0.000437536 0.000000000 4 1 -0.000424994 -0.000768972 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071426 RMS 0.000451662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001071425 RMS 0.000556744 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 4 6 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20256 R2 -0.03251 0.23038 R3 0.03884 0.03997 0.14291 A1 -0.00023 0.00024 -0.00002 0.16000 A2 0.00347 -0.00485 -0.00021 -0.00001 0.16020 A3 -0.00324 0.00461 0.00022 0.00001 -0.00019 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16017 D1 0.00000 0.00230 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10368 0.15964 0.16000 0.21835 Eigenvalues --- 0.25456 RFO step: Lambda=-9.94994019D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00018. Iteration 1 RMS(Cart)= 0.00250163 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.10D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24894 0.00107 0.00000 0.00482 0.00482 2.25376 R2 2.25126 0.00050 0.00000 0.00210 0.00210 2.25336 R3 2.24973 0.00088 0.00000 0.00425 0.00425 2.25398 A1 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A2 2.09479 -0.00002 0.00000 -0.00014 -0.00014 2.09465 A3 2.09400 0.00002 0.00000 0.00016 0.00016 2.09416 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001071 0.000015 NO RMS Force 0.000557 0.000010 NO Maximum Displacement 0.004331 0.000060 NO RMS Displacement 0.002502 0.000040 NO Predicted change in Energy=-4.974972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.615995 1.592358 0.000000 2 1 0 0.576642 1.592467 0.000000 3 1 0 -1.212285 2.624989 0.000000 4 1 0 -1.212541 0.559502 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192637 0.000000 3 H 1.192429 2.065517 0.000000 4 H 1.192753 2.065960 2.065487 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000029 0.000000 2 1 0 0.605936 1.027270 0.000000 3 1 0 -1.192377 0.011184 0.000000 4 1 0 0.586441 -1.038598 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1122776 234.9730246 117.5213152 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4242610877 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "E:\Year 3\Computational\Y3C Inorganic\JAS_bh3_6-31G_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.828664 0.000000 0.000000 0.559747 Ang= 68.08 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.6153234989 A.U. after 7 cycles NFock= 7 Conv=0.19D-09 -V/T= 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 5 0.000002318 -0.000114030 0.000000000 2 1 -0.000151645 -0.000013727 0.000000000 3 1 0.000029826 -0.000037739 0.000000000 4 1 0.000119501 0.000165496 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165496 RMS 0.000081739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203077 RMS 0.000098292 Search for a local minimum. Step number 7 out of a maximum of 20 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 3 5 4 6 7 DE= -4.16D-06 DEPred=-4.97D-06 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-03 DXNew= 6.2768D-01 2.0286D-02 Trust test= 8.36D-01 RLast= 6.76D-03 DXMaxT set to 3.73D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21657 R2 -0.02800 0.22581 R3 0.05657 0.04850 0.16655 A1 -0.00068 -0.00012 -0.00052 0.16000 A2 0.00569 -0.00246 0.00217 -0.00002 0.16006 A3 -0.00501 0.00258 -0.00165 0.00001 -0.00004 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16003 D1 0.00000 0.00230 ITU= 1 0 -1 1 0 1 0 Eigenvalues --- 0.00230 0.10402 0.15924 0.16000 0.25021 Eigenvalues --- 0.25555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.37676748D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85507 0.14493 Iteration 1 RMS(Cart)= 0.00041478 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.71D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25376 -0.00015 -0.00070 0.00028 -0.00042 2.25334 R2 2.25336 -0.00005 -0.00030 0.00027 -0.00004 2.25333 R3 2.25398 -0.00020 -0.00062 -0.00045 -0.00106 2.25291 A1 2.09438 0.00001 0.00000 0.00002 0.00003 2.09440 A2 2.09465 -0.00003 0.00002 -0.00015 -0.00013 2.09452 A3 2.09416 0.00002 -0.00002 0.00013 0.00011 2.09426 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000203 0.000015 NO RMS Force 0.000098 0.000010 NO Maximum Displacement 0.000653 0.000060 NO RMS Displacement 0.000415 0.000040 NO Predicted change in Energy=-1.436131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.616040 1.592265 0.000000 2 1 0 0.576374 1.592310 0.000000 3 1 0 -1.212292 2.624894 0.000000 4 1 0 -1.212222 0.559848 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192414 0.000000 3 H 1.192409 2.065322 0.000000 4 H 1.192190 2.065201 2.065046 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 -0.000032 0.000000 2 1 0 1.188587 -0.095489 0.000000 3 1 0 -0.511633 1.077034 0.000000 4 1 0 -0.676954 -0.981384 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1848854 235.1120249 117.5742248 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4259320871 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "E:\Year 3\Computational\Y3C Inorganic\JAS_bh3_6-31G_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.847800 0.000000 0.000000 0.530316 Ang= 64.05 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.6153235947 A.U. after 6 cycles NFock= 6 Conv=0.59D-09 -V/T= 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 5 0.000041282 0.000091079 0.000000000 2 1 -0.000042604 -0.000002027 0.000000000 3 1 0.000025094 -0.000028506 0.000000000 4 1 -0.000023772 -0.000060546 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091079 RMS 0.000038179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064319 RMS 0.000032948 Search for a local minimum. Step number 8 out of a maximum of 20 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 3 5 4 6 7 8 DE= -9.58D-08 DEPred=-1.44D-07 R= 6.67D-01 Trust test= 6.67D-01 RLast= 1.16D-03 DXMaxT set to 3.73D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17483 R2 -0.04446 0.22395 R3 0.03558 0.02069 0.23764 A1 -0.00076 0.00074 -0.00438 0.16018 A2 -0.00304 -0.00564 -0.00204 -0.00002 0.15782 A3 0.00380 0.00491 0.00642 -0.00016 0.00220 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15796 D1 0.00000 0.00230 ITU= 0 1 0 -1 1 0 1 0 Eigenvalues --- 0.00230 0.13124 0.15586 0.16015 0.25036 Eigenvalues --- 0.25476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.94807582D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.43658 0.47951 0.08391 Iteration 1 RMS(Cart)= 0.00011055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.26D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25334 -0.00004 -0.00017 -0.00002 -0.00018 2.25315 R2 2.25333 -0.00004 -0.00016 0.00000 -0.00015 2.25317 R3 2.25291 0.00006 0.00024 0.00002 0.00026 2.25317 A1 2.09440 0.00000 -0.00001 0.00000 -0.00001 2.09439 A2 2.09452 -0.00001 0.00009 -0.00011 -0.00003 2.09449 A3 2.09426 0.00001 -0.00007 0.00011 0.00004 2.09430 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000064 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.000155 0.000060 NO RMS Displacement 0.000111 0.000040 NO Predicted change in Energy=-2.093675D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.616019 1.592314 0.000000 2 1 0 0.576299 1.592353 0.000000 3 1 0 -1.212214 2.624883 0.000000 4 1 0 -1.212247 0.559766 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192318 0.000000 3 H 1.192329 2.065163 0.000000 4 H 1.192327 2.065220 2.065117 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 -0.000015 0.000000 2 1 0 0.582172 -1.040543 0.000000 3 1 0 0.610046 1.024432 0.000000 4 1 0 -1.192217 0.016187 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1672879 235.1401480 117.5768586 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260151853 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "E:\Year 3\Computational\Y3C Inorganic\JAS_bh3_6-31G_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.882204 0.000000 0.000000 0.470867 Ang= 56.18 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.6153236342 A.U. after 6 cycles NFock= 6 Conv=0.18D-09 -V/T= 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 5 -0.000011897 0.000005094 0.000000000 2 1 0.000003169 -0.000003702 0.000000000 3 1 0.000002593 0.000002075 0.000000000 4 1 0.000006135 -0.000003467 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011897 RMS 0.000004582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008072 RMS 0.000004404 Search for a local minimum. Step number 9 out of a maximum of 20 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 3 5 4 6 7 8 9 DE= -3.95D-08 DEPred=-2.09D-08 R= 1.88D+00 Trust test= 1.88D+00 RLast= 3.54D-04 DXMaxT set to 3.73D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25217 R2 0.00130 0.25049 R3 0.00003 0.00116 0.24893 A1 0.00341 0.00316 -0.00612 0.16040 A2 -0.00677 -0.00909 0.00225 -0.00024 0.15446 A3 0.00336 0.00592 0.00388 -0.00015 0.00578 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15437 D1 0.00000 0.00230 ITU= 0 0 1 0 -1 1 0 1 Eigenvalues --- 0.00230 0.14704 0.15964 0.24886 0.25070 Eigenvalues --- 0.25457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.41011522D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.71144 -0.27653 -0.36908 -0.06583 Iteration 1 RMS(Cart)= 0.00004743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.66D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25315 0.00000 0.00000 0.00001 0.00001 2.25317 R2 2.25317 0.00000 0.00001 -0.00002 0.00000 2.25317 R3 2.25317 0.00000 0.00000 0.00000 0.00000 2.25317 A1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09449 -0.00001 -0.00009 -0.00001 -0.00009 2.09440 A3 2.09430 0.00001 0.00008 0.00001 0.00009 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000070 0.000060 NO RMS Displacement 0.000047 0.000040 NO Predicted change in Energy=-2.279605D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.616044 1.592328 0.000000 2 1 0 0.576282 1.592330 0.000000 3 1 0 -1.212209 2.624913 0.000000 4 1 0 -1.212210 0.559745 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192326 0.000000 3 H 1.192327 2.065170 0.000000 4 H 1.192327 2.065172 2.065168 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 -0.000001 0.000000 2 1 0 0.443624 -1.106725 0.000000 3 1 0 0.736639 0.937552 0.000000 4 1 0 -1.180263 0.169176 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1535337 235.1524970 117.5765077 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260041031 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "E:\Year 3\Computational\Y3C Inorganic\JAS_bh3_6-31G_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997926 0.000000 0.000000 0.064375 Ang= 7.38 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.6153235956 A.U. after 5 cycles NFock= 5 Conv=0.57D-09 -V/T= 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 5 -0.000001025 0.000000262 0.000000000 2 1 0.000000672 -0.000000203 0.000000000 3 1 0.000000069 0.000000279 0.000000000 4 1 0.000000284 -0.000000338 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001025 RMS 0.000000397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000672 RMS 0.000000367 Search for a local minimum. Step number 10 out of a maximum of 20 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 3 5 4 6 7 8 9 10 DE= 3.86D-08 DEPred=-2.28D-10 R=-1.69D+02 Trust test=-1.69D+02 RLast= 1.28D-04 DXMaxT set to 1.87D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25325 R2 0.00343 0.25181 R3 0.00079 0.00112 0.25144 A1 0.00308 0.00316 -0.00619 0.16036 A2 0.00537 -0.00754 0.00232 0.00087 0.12113 A3 -0.00845 0.00438 0.00387 -0.00124 0.03800 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.12324 D1 0.00000 0.00230 ITU= -1 0 0 1 0 -1 1 0 Eigenvalues --- 0.00230 0.08314 0.15964 0.24990 0.25200 Eigenvalues --- 0.25654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.54217051D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.07847 -0.09214 0.00676 0.00617 0.00074 Iteration 1 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.51D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25317 0.00000 0.00000 0.00000 0.00000 2.25317 R2 2.25317 0.00000 0.00000 0.00000 0.00000 2.25317 R3 2.25317 0.00000 0.00000 0.00000 0.00000 2.25317 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 -0.00001 0.00000 -0.00001 2.09439 A3 2.09439 0.00000 0.00001 0.00000 0.00001 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000004 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-3.721869D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1923 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1923 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0002 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9997 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.616044 1.592328 0.000000 2 1 0 0.576282 1.592330 0.000000 3 1 0 -1.212209 2.624913 0.000000 4 1 0 -1.212210 0.559745 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192326 0.000000 3 H 1.192327 2.065170 0.000000 4 H 1.192327 2.065172 2.065168 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 -0.000001 0.000000 2 1 0 0.443624 -1.106725 0.000000 3 1 0 0.736639 0.937552 0.000000 4 1 0 -1.180263 0.169176 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1535337 235.1524970 117.5765077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44413 0.47384 0.90328 0.90329 Alpha virt. eigenvalues -- 0.91300 1.17085 1.17085 1.57602 1.62061 Alpha virt. eigenvalues -- 1.62062 2.00618 2.21192 2.39234 2.39234 Alpha virt. eigenvalues -- 2.55213 2.55213 3.00182 3.24487 3.24488 Alpha virt. eigenvalues -- 3.46267 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673014 0.410813 0.410813 0.410813 2 H 0.410813 0.671545 -0.025422 -0.025421 3 H 0.410813 -0.025422 0.671546 -0.025422 4 H 0.410813 -0.025421 -0.025422 0.671545 Mulliken charges: 1 1 B 0.094546 2 H -0.031515 3 H -0.031516 4 H -0.031515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0171 YY= -9.0171 ZZ= -6.9775 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1033 YYY= -0.0470 ZZZ= 0.0000 XYY= 0.1033 XXY= 0.0470 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5342 YYYY= -22.5342 ZZZZ= -6.6225 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5114 XXZZ= -5.0905 YYZZ= -5.0905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426004103077D+00 E-N=-7.542474957544D+01 KE= 2.631792100597D+01 Symmetry A' KE= 2.631792100597D+01 Symmetry A" KE= 1.285867494729D-64 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RB3LYP|6-31G(d,p)|B1H3|JS6511|30-J an-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 int=ultrafine||BH3 Optimisation 6-31G||0,1|B,-0.6160436672,1.59232840 87,0.|H,0.5762818772,1.5923299659,0.|H,-1.212208814,2.6249126382,0.|H, -1.212209716,0.5597448873,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=- 26.6153236|RMSD=5.718e-010|RMSF=3.967e-007|Dipole=0.0000013,-0.0000005 ,0.|Quadrupole=-0.5054661,-0.5054737,1.0109398,0.0000018,0.,0.|PG=CS [ SG(B1H3)]||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 10:59:22 2014.