Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4788. 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 13-Nov-2013 ****************************************** %chk=E:\3rdyearlab\wed nh3bh3 opt high.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine ------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- wed nh3bh3 opt high ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.24101 0.64514 -0.00003 H -2.24093 -0.80717 -0.83849 H -2.24094 -0.80714 0.83847 H 0.10262 -1.49371 0.00003 H 0.10255 0.26244 -1.01394 H 0.10253 0.26249 1.01392 N -1.89627 -0.32303 -0.00001 B -0.21091 -0.32294 0. Add virtual bond connecting atoms B8 and N7 Dist= 3.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0277 estimate D2E/DX2 ! ! R2 R(2,7) 1.0277 estimate D2E/DX2 ! ! R3 R(3,7) 1.0277 estimate D2E/DX2 ! ! R4 R(4,8) 1.212 estimate D2E/DX2 ! ! R5 R(5,8) 1.212 estimate D2E/DX2 ! ! R6 R(6,8) 1.212 estimate D2E/DX2 ! ! R7 R(7,8) 1.6854 estimate D2E/DX2 ! ! A1 A(1,7,2) 109.3457 estimate D2E/DX2 ! ! A2 A(1,7,3) 109.3457 estimate D2E/DX2 ! ! A3 A(1,7,8) 109.5966 estimate D2E/DX2 ! ! A4 A(2,7,3) 109.3455 estimate D2E/DX2 ! ! A5 A(2,7,8) 109.5965 estimate D2E/DX2 ! ! A6 A(3,7,8) 109.5964 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.5568 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.5569 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.989 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.557 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.9893 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.9894 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9996 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0005 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9997 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0002 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9996 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9998 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9996 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9994 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0004 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.241013 0.645140 -0.000033 2 1 0 -2.240926 -0.807165 -0.838487 3 1 0 -2.240939 -0.807136 0.838471 4 1 0 0.102622 -1.493714 0.000030 5 1 0 0.102545 0.262439 -1.013943 6 1 0 0.102529 0.262488 1.013919 7 7 0 -1.896268 -0.323034 -0.000014 8 5 0 -0.210910 -0.322944 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.676960 0.000000 3 H 1.676960 1.676958 0.000000 4 H 3.172904 2.581991 2.581986 0.000000 5 H 2.582003 2.581994 3.172908 2.027860 0.000000 6 H 2.581997 3.172908 2.581999 2.027860 2.027862 7 N 1.027721 1.027720 1.027721 2.316474 2.316481 8 B 2.249112 2.249110 2.249109 1.212025 1.212026 6 7 8 6 H 0.000000 7 N 2.316481 0.000000 8 B 1.212026 1.685358 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 72.4184487 17.2282315 17.2282304 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1375969433 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.65D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2241516338 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41458 -6.67628 -0.94080 -0.54610 -0.54610 Alpha occ. eigenvalues -- -0.49797 -0.34588 -0.26675 -0.26675 Alpha virt. eigenvalues -- 0.02592 0.10393 0.10393 0.18159 0.22016 Alpha virt. eigenvalues -- 0.22016 0.24730 0.45527 0.45527 0.47667 Alpha virt. eigenvalues -- 0.65631 0.65631 0.66521 0.77394 0.79728 Alpha virt. eigenvalues -- 0.79728 0.88829 0.95517 0.95517 0.99809 Alpha virt. eigenvalues -- 1.18456 1.18456 1.43349 1.54804 1.54804 Alpha virt. eigenvalues -- 1.65032 1.76132 1.76133 1.99110 2.08693 Alpha virt. eigenvalues -- 2.15473 2.15473 2.27411 2.27411 2.29052 Alpha virt. eigenvalues -- 2.44024 2.44024 2.45324 2.67342 2.68975 Alpha virt. eigenvalues -- 2.68975 2.89199 2.89199 3.03025 3.15382 Alpha virt. eigenvalues -- 3.21203 3.21203 3.37949 3.37950 3.64044 Alpha virt. eigenvalues -- 4.10500 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.415197 -0.020342 -0.020342 0.003146 -0.001277 -0.001277 2 H -0.020342 0.415197 -0.020342 -0.001277 -0.001277 0.003146 3 H -0.020342 -0.020342 0.415197 -0.001277 0.003146 -0.001277 4 H 0.003146 -0.001277 -0.001277 0.764841 -0.020293 -0.020293 5 H -0.001277 -0.001277 0.003146 -0.020293 0.764840 -0.020293 6 H -0.001277 0.003146 -0.001277 -0.020293 -0.020293 0.764839 7 N 0.336983 0.336983 0.336983 -0.026728 -0.026728 -0.026728 8 B -0.017476 -0.017476 -0.017476 0.417156 0.417156 0.417156 7 8 1 H 0.336983 -0.017476 2 H 0.336983 -0.017476 3 H 0.336983 -0.017476 4 H -0.026728 0.417156 5 H -0.026728 0.417156 6 H -0.026728 0.417156 7 N 6.490187 0.180345 8 B 0.180345 3.589657 Mulliken charges: 1 1 H 0.305388 2 H 0.305388 3 H 0.305388 4 H -0.115275 5 H -0.115274 6 H -0.115274 7 N -0.601298 8 B 0.030958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314865 8 B -0.314865 Electronic spatial extent (au): = 201.7860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5122 Y= -0.0003 Z= 0.0000 Tot= 5.5122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6177 YY= -15.5140 ZZ= -15.5142 XY= 1.7807 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9309 YY= -3.9654 ZZ= -3.9656 XY= 1.7807 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.3527 YYY= 16.7021 ZZZ= 0.0003 XYY= 9.1071 XXY= 1.1681 XXZ= 0.0000 XZZ= 9.6826 YZZ= 3.3401 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -121.7171 YYYY= -46.2232 ZZZZ= -34.3553 XXXY= -5.2833 XXXZ= -0.0003 YYYX= -11.9910 YYYZ= 0.0000 ZZZX= -0.0004 ZZZY= 0.0000 XXYY= -25.8704 XXZZ= -25.4939 YYZZ= -11.9908 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3333 N-N= 4.013759694326D+01 E-N=-2.723317259748D+02 KE= 8.229888772601D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000326414 -0.009194311 0.000000091 2 1 0.000325216 0.004597237 0.007962120 3 1 0.000325428 0.004597127 -0.007962589 4 1 -0.001365911 0.000728726 0.000000006 5 1 -0.001365753 -0.000364389 0.000631089 6 1 -0.001365733 -0.000364389 -0.000630883 7 7 0.002954954 0.000000639 0.000000484 8 5 0.000165386 -0.000000639 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.009194311 RMS 0.003353283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008771154 RMS 0.003300906 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 --- 0.00230 0.05692 0.05692 0.06533 0.06533 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18727 0.23808 0.23808 0.23808 Eigenvalues --- 0.43129 0.43129 0.43129 RFO step: Lambda=-9.74753620D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01234948 RMS(Int)= 0.00018835 Iteration 2 RMS(Cart)= 0.00020955 RMS(Int)= 0.00007242 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94211 -0.00877 0.00000 -0.02029 -0.02029 1.92182 R2 1.94211 -0.00877 0.00000 -0.02029 -0.02029 1.92182 R3 1.94211 -0.00877 0.00000 -0.02029 -0.02029 1.92182 R4 2.29040 -0.00106 0.00000 -0.00442 -0.00442 2.28597 R5 2.29040 -0.00106 0.00000 -0.00442 -0.00442 2.28598 R6 2.29040 -0.00106 0.00000 -0.00442 -0.00442 2.28598 R7 3.18487 -0.00393 0.00000 -0.02089 -0.02089 3.16398 A1 1.90844 -0.00270 0.00000 -0.01675 -0.01689 1.89155 A2 1.90844 -0.00270 0.00000 -0.01675 -0.01689 1.89155 A3 1.91282 0.00268 0.00000 0.01667 0.01653 1.92935 A4 1.90844 -0.00270 0.00000 -0.01675 -0.01689 1.89155 A5 1.91282 0.00268 0.00000 0.01667 0.01653 1.92935 A6 1.91282 0.00268 0.00000 0.01667 0.01653 1.92935 A7 1.98194 0.00127 0.00000 0.00789 0.00781 1.98975 A8 1.98194 0.00127 0.00000 0.00788 0.00781 1.98975 A9 1.83240 -0.00155 0.00000 -0.00964 -0.00970 1.82270 A10 1.98194 0.00127 0.00000 0.00788 0.00781 1.98975 A11 1.83241 -0.00155 0.00000 -0.00964 -0.00970 1.82271 A12 1.83241 -0.00155 0.00000 -0.00964 -0.00970 1.82271 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D8 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.008771 0.000450 NO RMS Force 0.003301 0.000300 NO Maximum Displacement 0.030016 0.001800 NO RMS Displacement 0.012442 0.001200 NO Predicted change in Energy=-4.892516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.238618 0.629256 -0.000035 2 1 0 -2.238534 -0.799224 -0.824730 3 1 0 -2.238547 -0.799192 0.824716 4 1 0 0.094195 -1.494434 0.000028 5 1 0 0.094116 0.262800 -1.014565 6 1 0 0.094100 0.262846 1.014543 7 7 0 -1.881688 -0.323033 -0.000014 8 5 0 -0.207383 -0.322945 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.649448 0.000000 3 H 1.649448 1.649446 0.000000 4 H 3.154691 2.570052 2.570050 0.000000 5 H 2.570061 2.570056 3.154695 2.029106 0.000000 6 H 2.570058 3.154695 2.570059 2.029107 2.029108 7 N 1.016983 1.016983 1.016983 2.297018 2.297023 8 B 2.243347 2.243345 2.243345 1.209684 1.209686 6 7 8 6 H 0.000000 7 N 2.297023 0.000000 8 B 1.209686 1.674305 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.3341014 17.4415243 17.4415233 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4105942968 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.44D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "E:\3rdyearlab\wed nh3bh3 opt high.chk" B after Tr= 0.010666 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246591750 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001055085 0.000511876 -0.000000043 2 1 -0.001055405 -0.000255719 -0.000443150 3 1 -0.001055413 -0.000255690 0.000443131 4 1 0.000148046 0.000062466 0.000000015 5 1 0.000148267 -0.000031356 0.000054172 6 1 0.000148285 -0.000031373 -0.000054116 7 7 0.003989068 0.000000013 0.000000079 8 5 -0.001267762 -0.000000217 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989068 RMS 0.000951403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849520 RMS 0.000484496 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.08D-04 DEPred=-4.89D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.22D-02 DXNew= 5.0454D-01 1.8665D-01 Trust test= 1.04D+00 RLast= 6.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05516 0.05517 0.06631 0.06631 Eigenvalues --- 0.13541 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16381 0.18435 0.23808 0.23808 0.23814 Eigenvalues --- 0.43129 0.43129 0.49102 RFO step: Lambda=-3.28255801D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.03251. Iteration 1 RMS(Cart)= 0.00218856 RMS(Int)= 0.00001202 Iteration 2 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000869 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92182 0.00085 -0.00066 0.00203 0.00137 1.92319 R2 1.92182 0.00085 -0.00066 0.00203 0.00137 1.92319 R3 1.92182 0.00085 -0.00066 0.00203 0.00137 1.92319 R4 2.28597 -0.00002 -0.00014 -0.00010 -0.00025 2.28573 R5 2.28598 -0.00002 -0.00014 -0.00010 -0.00025 2.28573 R6 2.28598 -0.00002 -0.00014 -0.00010 -0.00025 2.28573 R7 3.16398 -0.00082 -0.00068 -0.00453 -0.00521 3.15877 A1 1.89155 -0.00078 -0.00055 -0.00500 -0.00557 1.88599 A2 1.89155 -0.00078 -0.00055 -0.00500 -0.00557 1.88599 A3 1.92935 0.00075 0.00054 0.00481 0.00533 1.93468 A4 1.89155 -0.00078 -0.00055 -0.00500 -0.00557 1.88598 A5 1.92935 0.00075 0.00054 0.00481 0.00533 1.93468 A6 1.92935 0.00075 0.00054 0.00481 0.00533 1.93468 A7 1.98975 -0.00018 0.00025 -0.00115 -0.00090 1.98886 A8 1.98975 -0.00018 0.00025 -0.00115 -0.00090 1.98886 A9 1.82270 0.00022 -0.00032 0.00145 0.00113 1.82383 A10 1.98975 -0.00018 0.00025 -0.00115 -0.00090 1.98886 A11 1.82271 0.00022 -0.00032 0.00145 0.00113 1.82384 A12 1.82271 0.00022 -0.00032 0.00145 0.00113 1.82384 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.005466 0.001800 NO RMS Displacement 0.002189 0.001200 NO Predicted change in Energy=-1.703133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.241053 0.628016 -0.000036 2 1 0 -2.240971 -0.798605 -0.823656 3 1 0 -2.240984 -0.798571 0.823643 4 1 0 0.095622 -1.493967 0.000027 5 1 0 0.095542 0.262568 -1.014160 6 1 0 0.095526 0.262612 1.014139 7 7 0 -1.878795 -0.323034 -0.000014 8 5 0 -0.207246 -0.322945 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.647300 0.000000 3 H 1.647300 1.647298 0.000000 4 H 3.156399 2.573256 2.573255 0.000000 5 H 2.573261 2.573261 3.156404 2.028297 0.000000 6 H 2.573260 3.156404 2.573262 2.028298 2.028299 7 N 1.017706 1.017706 1.017706 2.295519 2.295524 8 B 2.245149 2.245150 2.245149 1.209554 1.209556 6 7 8 6 H 0.000000 7 N 2.295524 0.000000 8 B 1.209556 1.671549 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4454232 17.4634097 17.4634086 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4218496303 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.42D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "E:\3rdyearlab\wed nh3bh3 opt high.chk" B after Tr= 0.001879 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246830921 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000428114 0.000356548 -0.000000015 2 1 -0.000428328 -0.000178030 -0.000308612 3 1 -0.000428339 -0.000178015 0.000308620 4 1 0.000100097 -0.000028301 0.000000008 5 1 0.000100288 0.000013969 -0.000024390 6 1 0.000100295 0.000013958 0.000024398 7 7 0.001831787 0.000000038 0.000000012 8 5 -0.000847687 -0.000000167 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001831787 RMS 0.000458155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547006 RMS 0.000230433 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.39D-05 DEPred=-1.70D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 5.0454D-01 4.4224D-02 Trust test= 1.40D+00 RLast= 1.47D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05460 0.05460 0.06620 0.06620 Eigenvalues --- 0.08814 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16258 0.18610 0.23808 0.23808 0.23936 Eigenvalues --- 0.43129 0.43129 0.45873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.83931995D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69217 -0.69217 Iteration 1 RMS(Cart)= 0.00121523 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92319 0.00049 0.00095 0.00052 0.00146 1.92465 R2 1.92319 0.00049 0.00095 0.00052 0.00146 1.92465 R3 1.92319 0.00049 0.00095 0.00052 0.00146 1.92465 R4 2.28573 0.00005 -0.00017 0.00042 0.00025 2.28597 R5 2.28573 0.00005 -0.00017 0.00042 0.00025 2.28598 R6 2.28573 0.00005 -0.00017 0.00042 0.00025 2.28598 R7 3.15877 -0.00055 -0.00360 -0.00206 -0.00566 3.15310 A1 1.88599 -0.00026 -0.00385 0.00041 -0.00346 1.88253 A2 1.88599 -0.00026 -0.00385 0.00041 -0.00346 1.88253 A3 1.93468 0.00025 0.00369 -0.00039 0.00328 1.93796 A4 1.88598 -0.00026 -0.00385 0.00041 -0.00346 1.88253 A5 1.93468 0.00025 0.00369 -0.00039 0.00328 1.93796 A6 1.93468 0.00025 0.00369 -0.00039 0.00328 1.93796 A7 1.98886 -0.00010 -0.00062 -0.00029 -0.00091 1.98794 A8 1.98886 -0.00010 -0.00062 -0.00029 -0.00091 1.98794 A9 1.82383 0.00013 0.00078 0.00037 0.00115 1.82498 A10 1.98886 -0.00010 -0.00062 -0.00029 -0.00091 1.98794 A11 1.82384 0.00013 0.00078 0.00037 0.00115 1.82498 A12 1.82384 0.00013 0.00078 0.00037 0.00115 1.82498 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.004267 0.001800 NO RMS Displacement 0.001215 0.001200 NO Predicted change in Energy=-5.582878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.242193 0.627544 -0.000037 2 1 0 -2.242113 -0.798370 -0.823247 3 1 0 -2.242126 -0.798335 0.823235 4 1 0 0.096258 -1.493746 0.000027 5 1 0 0.096177 0.262458 -1.013969 6 1 0 0.096161 0.262501 1.013948 7 7 0 -1.876537 -0.323034 -0.000014 8 5 0 -0.207986 -0.322945 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646483 0.000000 3 H 1.646483 1.646482 0.000000 4 H 3.157250 2.574744 2.574744 0.000000 5 H 2.574746 2.574749 3.157255 2.027915 0.000000 6 H 2.574746 3.157255 2.574748 2.027915 2.027917 7 N 1.018481 1.018481 1.018481 2.294011 2.294016 8 B 2.245312 2.245314 2.245314 1.209686 1.209688 6 7 8 6 H 0.000000 7 N 2.294016 0.000000 8 B 1.209688 1.668551 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4910579 17.4949066 17.4949056 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4354380763 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "E:\3rdyearlab\wed nh3bh3 opt high.chk" B after Tr= 0.001112 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246888904 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000033934 0.000007732 0.000000002 2 1 0.000033754 -0.000003640 -0.000006564 3 1 0.000033751 -0.000003641 0.000006567 4 1 0.000042221 -0.000014143 0.000000000 5 1 0.000042431 0.000006860 -0.000012132 6 1 0.000042430 0.000006860 0.000012126 7 7 0.000035955 0.000000096 -0.000000006 8 5 -0.000264476 -0.000000124 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264476 RMS 0.000058028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137394 RMS 0.000037952 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.80D-06 DEPred=-5.58D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 5.0454D-01 3.1941D-02 Trust test= 1.04D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05425 0.05425 0.06608 0.06608 Eigenvalues --- 0.08457 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16245 0.18686 0.23808 0.23808 0.23849 Eigenvalues --- 0.43129 0.43129 0.44734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.74761255D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31078 -0.52116 0.21038 Iteration 1 RMS(Cart)= 0.00022365 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92465 -0.00001 0.00017 -0.00016 0.00001 1.92466 R2 1.92465 -0.00001 0.00017 -0.00016 0.00001 1.92466 R3 1.92465 -0.00001 0.00017 -0.00016 0.00001 1.92466 R4 2.28597 0.00002 0.00013 0.00000 0.00013 2.28610 R5 2.28598 0.00002 0.00013 0.00000 0.00013 2.28610 R6 2.28598 0.00002 0.00013 0.00000 0.00013 2.28610 R7 3.15310 -0.00014 -0.00066 -0.00043 -0.00109 3.15201 A1 1.88253 0.00003 0.00010 0.00003 0.00014 1.88266 A2 1.88253 0.00003 0.00010 0.00003 0.00014 1.88266 A3 1.93796 -0.00003 -0.00010 -0.00003 -0.00013 1.93783 A4 1.88253 0.00003 0.00010 0.00003 0.00014 1.88266 A5 1.93796 -0.00003 -0.00010 -0.00003 -0.00013 1.93784 A6 1.93796 -0.00003 -0.00010 -0.00003 -0.00013 1.93784 A7 1.98794 -0.00004 -0.00010 -0.00026 -0.00036 1.98758 A8 1.98794 -0.00004 -0.00010 -0.00026 -0.00036 1.98758 A9 1.82498 0.00005 0.00012 0.00033 0.00045 1.82543 A10 1.98794 -0.00004 -0.00010 -0.00026 -0.00036 1.98758 A11 1.82498 0.00005 0.00012 0.00033 0.00045 1.82543 A12 1.82498 0.00005 0.00012 0.00033 0.00045 1.82543 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001017 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-1.130217D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2097 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2097 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2097 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6686 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 107.861 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.861 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.037 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8609 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0372 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0372 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.9008 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.9008 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5636 -DE/DX = 0.0001 ! ! A10 A(5,8,6) 113.9008 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5638 -DE/DX = 0.0001 ! ! A12 A(6,8,7) 104.5638 -DE/DX = 0.0001 ! ! D1 D(1,7,8,4) -180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9999 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.242193 0.627544 -0.000037 2 1 0 -2.242113 -0.798370 -0.823247 3 1 0 -2.242126 -0.798335 0.823235 4 1 0 0.096258 -1.493746 0.000027 5 1 0 0.096177 0.262458 -1.013969 6 1 0 0.096161 0.262501 1.013948 7 7 0 -1.876537 -0.323034 -0.000014 8 5 0 -0.207986 -0.322945 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646483 0.000000 3 H 1.646483 1.646482 0.000000 4 H 3.157250 2.574744 2.574744 0.000000 5 H 2.574746 2.574749 3.157255 2.027915 0.000000 6 H 2.574746 3.157255 2.574748 2.027915 2.027917 7 N 1.018481 1.018481 1.018481 2.294011 2.294016 8 B 2.245312 2.245314 2.245314 1.209686 1.209688 6 7 8 6 H 0.000000 7 N 2.294016 0.000000 8 B 1.209688 1.668551 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4910579 17.4949066 17.4949056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41333 -6.67459 -0.94736 -0.54779 -0.54779 Alpha occ. eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02817 0.10589 0.10589 0.18553 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65288 0.65288 0.66872 0.78882 0.80145 Alpha virt. eigenvalues -- 0.80145 0.88741 0.95673 0.95673 0.99953 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44150 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66070 1.76083 1.76083 2.00534 2.08651 Alpha virt. eigenvalues -- 2.18126 2.18126 2.27048 2.27048 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44766 2.69187 2.69187 Alpha virt. eigenvalues -- 2.72492 2.90672 2.90672 3.04093 3.16375 Alpha virt. eigenvalues -- 3.21927 3.21927 3.40208 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419002 -0.021365 -0.021365 0.003400 -0.001437 -0.001437 2 H -0.021365 0.419003 -0.021365 -0.001437 -0.001437 0.003400 3 H -0.021365 -0.021365 0.419003 -0.001437 0.003400 -0.001437 4 H 0.003400 -0.001437 -0.001437 0.766674 -0.020045 -0.020045 5 H -0.001437 -0.001437 0.003400 -0.020045 0.766674 -0.020045 6 H -0.001437 0.003400 -0.001437 -0.020045 -0.020045 0.766674 7 N 0.338500 0.338500 0.338500 -0.027559 -0.027558 -0.027558 8 B -0.017511 -0.017511 -0.017511 0.417388 0.417388 0.417388 7 8 1 H 0.338500 -0.017511 2 H 0.338500 -0.017511 3 H 0.338500 -0.017511 4 H -0.027559 0.417388 5 H -0.027558 0.417388 6 H -0.027558 0.417388 7 N 6.476212 0.182680 8 B 0.182680 3.581784 Mulliken charges: 1 1 H 0.302211 2 H 0.302211 3 H 0.302211 4 H -0.116940 5 H -0.116940 6 H -0.116940 7 N -0.591718 8 B 0.035904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314916 8 B -0.314916 Electronic spatial extent (au): = 199.4856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5626 Y= -0.0003 Z= 0.0000 Tot= 5.5626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3637 YY= -15.5736 ZZ= -15.5738 XY= 1.7970 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1400 YY= -4.0699 ZZ= -4.0701 XY= 1.7970 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.0547 YYY= 16.6798 ZZZ= 0.0003 XYY= 9.1490 XXY= 1.0860 XXZ= 0.0000 XZZ= 9.7297 YZZ= 3.4394 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -115.7926 YYYY= -46.0861 ZZZZ= -34.2844 XXXY= -4.8637 XXXZ= -0.0003 YYYX= -11.8458 YYYZ= 0.0000 ZZZX= -0.0005 ZZZY= 0.0000 XXYY= -25.7318 XXZZ= -25.3818 YYZZ= -12.0251 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= -0.5377 N-N= 4.043543807631D+01 E-N=-2.729590081688D+02 KE= 8.236778298379D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|SJP211|13 -Nov-2013|0||# opt b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultra fine||wed nh3bh3 opt high||0,1|H,-2.2421927257,0.6275442939,-0.0000368 075|H,-2.2421131127,-0.798369926,-0.8232471284|H,-2.2421260556,-0.7983 345881,0.8232347443|H,0.0962580984,-1.493746071,0.0000268949|H,0.09617 6677,0.2624582424,-1.0139689233|H,0.0961606805,0.2625012967,1.01394811 81|N,-1.876537397,-0.3230341531,-0.0000135165|B,-0.2079861647,-0.32294 50948,-0.0000003816||Version=EM64W-G09RevD.01|HF=-83.2246889|RMSD=2.86 2e-009|RMSF=5.803e-005|Dipole=-2.1884828,-0.0001166,-0.0000173|Quadrup ole=6.0519071,-3.025879,-3.0260281,1.3360227,0.0000663,0.0000105|PG=C0 1 [X(B1H6N1)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 13 13:47:46 2013.