Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4560. 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 18-Nov-2013 ****************************************** %chk=H:\3rdyearminiproject\MAM_Borane1_OPT_3_21G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/3-21g nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 1/7=10,14=-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=5,11=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; 7/30=1/1,2,3,16; 1/7=10,14=-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=5,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-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; -------------------- Borane1 optimisation -------------------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 H -0.95866 -0.57863 0.69866 H 2.16083 -0.47174 0.75295 H 2.42761 2.63242 1.42103 H -1.24347 2.74141 1.32336 B 0.44723 1.00927 2.66423 B 1.32653 1.83429 1.43583 B -0.16715 1.91411 1.40532 B 1.31693 0.50454 1.18227 B -0.13345 0.39118 1.17625 B 0.5962 1.49031 0.10409 H 0.94122 1.42901 -1.20999 H 0.212 0.33214 3.81999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.36 estimate D2E/DX2 ! ! R2 R(2,8) 1.36 estimate D2E/DX2 ! ! R3 R(3,6) 1.36 estimate D2E/DX2 ! ! R4 R(4,7) 1.36 estimate D2E/DX2 ! ! R5 R(5,6) 1.7213 estimate D2E/DX2 ! ! R6 R(5,7) 1.6677 estimate D2E/DX2 ! ! R7 R(5,8) 1.7909 estimate D2E/DX2 ! ! R8 R(5,9) 1.7127 estimate D2E/DX2 ! ! R9 R(5,12) 1.36 estimate D2E/DX2 ! ! R10 R(6,7) 1.4961 estimate D2E/DX2 ! ! R11 R(6,8) 1.3538 estimate D2E/DX2 ! ! R12 R(6,10) 1.5573 estimate D2E/DX2 ! ! R13 R(7,9) 1.5404 estimate D2E/DX2 ! ! R14 R(7,10) 1.567 estimate D2E/DX2 ! ! R15 R(8,9) 1.4548 estimate D2E/DX2 ! ! R16 R(8,10) 1.629 estimate D2E/DX2 ! ! R17 R(9,10) 1.7 estimate D2E/DX2 ! ! R18 R(10,11) 1.36 estimate D2E/DX2 ! ! A1 A(6,5,9) 74.1067 estimate D2E/DX2 ! ! A2 A(6,5,12) 158.9834 estimate D2E/DX2 ! ! A3 A(7,5,8) 72.9712 estimate D2E/DX2 ! ! A4 A(7,5,12) 147.99 estimate D2E/DX2 ! ! A5 A(8,5,12) 130.3079 estimate D2E/DX2 ! ! A6 A(9,5,12) 120.0 estimate D2E/DX2 ! ! A7 A(3,6,5) 134.6392 estimate D2E/DX2 ! ! A8 A(3,6,7) 140.9655 estimate D2E/DX2 ! ! A9 A(3,6,8) 125.4615 estimate D2E/DX2 ! ! A10 A(3,6,10) 120.0 estimate D2E/DX2 ! ! A11 A(5,6,10) 105.3578 estimate D2E/DX2 ! ! A12 A(7,6,8) 92.3787 estimate D2E/DX2 ! ! A13 A(4,7,5) 131.8448 estimate D2E/DX2 ! ! A14 A(4,7,6) 145.4674 estimate D2E/DX2 ! ! A15 A(4,7,9) 127.5708 estimate D2E/DX2 ! ! A16 A(4,7,10) 120.0 estimate D2E/DX2 ! ! A17 A(5,7,10) 107.4969 estimate D2E/DX2 ! ! A18 A(6,7,9) 85.8971 estimate D2E/DX2 ! ! A19 A(2,8,5) 139.8951 estimate D2E/DX2 ! ! A20 A(2,8,6) 139.4512 estimate D2E/DX2 ! ! A21 A(2,8,9) 124.1519 estimate D2E/DX2 ! ! A22 A(2,8,10) 120.0 estimate D2E/DX2 ! ! A23 A(5,8,10) 99.3398 estimate D2E/DX2 ! ! A24 A(6,8,9) 94.8403 estimate D2E/DX2 ! ! A25 A(1,9,5) 140.1896 estimate D2E/DX2 ! ! A26 A(1,9,7) 138.0689 estimate D2E/DX2 ! ! A27 A(1,9,8) 131.4473 estimate D2E/DX2 ! ! A28 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A29 A(5,9,10) 99.7348 estimate D2E/DX2 ! ! A30 A(7,9,8) 86.799 estimate D2E/DX2 ! ! A31 A(6,10,9) 78.7415 estimate D2E/DX2 ! ! A32 A(6,10,11) 135.8286 estimate D2E/DX2 ! ! A33 A(7,10,8) 80.1877 estimate D2E/DX2 ! ! A34 A(7,10,11) 159.7393 estimate D2E/DX2 ! ! A35 A(8,10,11) 120.0 estimate D2E/DX2 ! ! A36 A(9,10,11) 133.5618 estimate D2E/DX2 ! ! D1 D(9,5,6,3) -167.9412 estimate D2E/DX2 ! ! D2 D(9,5,6,10) 11.3973 estimate D2E/DX2 ! ! D3 D(12,5,6,3) -32.831 estimate D2E/DX2 ! ! D4 D(12,5,6,10) 146.5075 estimate D2E/DX2 ! ! D5 D(8,5,7,4) 169.902 estimate D2E/DX2 ! ! D6 D(8,5,7,10) -0.5139 estimate D2E/DX2 ! ! D7 D(12,5,7,4) 28.0517 estimate D2E/DX2 ! ! D8 D(12,5,7,10) -142.3641 estimate D2E/DX2 ! ! D9 D(7,5,8,2) -168.597 estimate D2E/DX2 ! ! D10 D(7,5,8,10) 0.4778 estimate D2E/DX2 ! ! D11 D(12,5,8,2) -14.025 estimate D2E/DX2 ! ! D12 D(12,5,8,10) 155.0499 estimate D2E/DX2 ! ! D13 D(6,5,9,1) 173.2465 estimate D2E/DX2 ! ! D14 D(6,5,9,10) -10.2016 estimate D2E/DX2 ! ! D15 D(12,5,9,1) 10.24 estimate D2E/DX2 ! ! D16 D(12,5,9,10) -173.2081 estimate D2E/DX2 ! ! D17 D(3,6,7,4) 1.9656 estimate D2E/DX2 ! ! D18 D(3,6,7,9) 168.9066 estimate D2E/DX2 ! ! D19 D(8,6,7,4) -164.745 estimate D2E/DX2 ! ! D20 D(8,6,7,9) 2.196 estimate D2E/DX2 ! ! D21 D(3,6,8,2) -7.1577 estimate D2E/DX2 ! ! D22 D(3,6,8,9) -172.0896 estimate D2E/DX2 ! ! D23 D(7,6,8,2) 162.6042 estimate D2E/DX2 ! ! D24 D(7,6,8,9) -2.3276 estimate D2E/DX2 ! ! D25 D(3,6,10,9) 168.1982 estimate D2E/DX2 ! ! D26 D(3,6,10,11) 24.7338 estimate D2E/DX2 ! ! D27 D(5,6,10,9) -11.2584 estimate D2E/DX2 ! ! D28 D(5,6,10,11) -154.7227 estimate D2E/DX2 ! ! D29 D(4,7,9,1) 10.2439 estimate D2E/DX2 ! ! D30 D(4,7,9,8) 168.6552 estimate D2E/DX2 ! ! D31 D(6,7,9,1) -160.4561 estimate D2E/DX2 ! ! D32 D(6,7,9,8) -2.0448 estimate D2E/DX2 ! ! D33 D(4,7,10,8) -171.2176 estimate D2E/DX2 ! ! D34 D(4,7,10,11) 4.1753 estimate D2E/DX2 ! ! D35 D(5,7,10,8) 0.5482 estimate D2E/DX2 ! ! D36 D(5,7,10,11) 175.9411 estimate D2E/DX2 ! ! D37 D(2,8,9,1) -5.1025 estimate D2E/DX2 ! ! D38 D(2,8,9,7) -165.9539 estimate D2E/DX2 ! ! D39 D(6,8,9,1) 163.1136 estimate D2E/DX2 ! ! D40 D(6,8,9,7) 2.2622 estimate D2E/DX2 ! ! D41 D(2,8,10,7) 171.4021 estimate D2E/DX2 ! ! D42 D(2,8,10,11) -6.7573 estimate D2E/DX2 ! ! D43 D(5,8,10,7) -0.4934 estimate D2E/DX2 ! ! D44 D(5,8,10,11) -178.6529 estimate D2E/DX2 ! ! D45 D(1,9,10,6) -171.4807 estimate D2E/DX2 ! ! D46 D(1,9,10,11) -26.4029 estimate D2E/DX2 ! ! D47 D(5,9,10,6) 11.0678 estimate D2E/DX2 ! ! D48 D(5,9,10,11) 156.1456 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.958659 -0.578630 0.698656 2 1 0 2.160830 -0.471740 0.752949 3 1 0 2.427610 2.632416 1.421026 4 1 0 -1.243467 2.741407 1.323361 5 5 0 0.447231 1.009267 2.664231 6 5 0 1.326527 1.834295 1.435831 7 5 0 -0.167146 1.914114 1.405321 8 5 0 1.316926 0.504535 1.182268 9 5 0 -0.133454 0.391185 1.176250 10 5 0 0.596198 1.490308 0.104086 11 1 0 0.941220 1.429013 -1.209992 12 1 0 0.212003 0.332142 3.819986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.121791 0.000000 3 H 4.722230 3.186421 0.000000 4 H 3.390283 4.715816 3.673994 0.000000 5 B 2.891614 2.963579 2.846414 2.767075 0.000000 6 B 3.404073 2.545621 1.360000 2.727705 1.721278 7 B 2.709177 3.396668 2.692390 1.360000 1.667651 8 B 2.566206 1.360000 2.412157 3.402810 1.790905 9 B 1.360000 2.487481 3.412050 2.603328 1.712690 10 B 2.655485 2.592050 2.528400 2.536976 2.609202 11 H 3.359034 2.992232 3.252659 3.593482 3.928081 12 H 3.455815 3.721675 3.994394 3.762458 1.360000 6 7 8 9 10 6 B 0.000000 7 B 1.496115 0.000000 8 B 1.353753 2.058916 0.000000 9 B 2.069177 1.540429 1.454815 0.000000 10 B 1.557322 1.567009 1.629010 1.700000 0.000000 11 H 2.704274 2.881607 2.592050 2.815345 1.360000 12 H 3.030317 2.911528 2.864984 2.666865 3.911121 11 12 11 H 0.000000 12 H 5.199574 0.000000 Symmetry turned off by external request. Stoichiometry B6H6(2-) Framework group C1[X(B6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 7.2634210 5.8595164 5.8041148 Standard basis: 3-21G (6D, 7F) 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 159.5952108474 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 66 RedAO= T EigKep= 3.71D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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=3366266. 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) = -151.547842577 A.U. after 16 cycles NFock= 16 Conv=0.30D-09 -V/T= 1.9973 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -6.32460 -6.29294 -6.26682 -6.25658 -6.25190 Alpha occ. eigenvalues -- -6.23881 -0.43180 -0.13916 -0.08925 -0.08579 Alpha occ. eigenvalues -- -0.03693 0.01396 0.02661 0.04902 0.09482 Alpha occ. eigenvalues -- 0.11108 0.12654 0.14031 0.14833 Alpha virt. eigenvalues -- 0.39408 0.42474 0.45075 0.48897 0.49618 Alpha virt. eigenvalues -- 0.51579 0.53334 0.53657 0.56765 0.58332 Alpha virt. eigenvalues -- 0.60056 0.60922 0.62096 0.64696 0.69889 Alpha virt. eigenvalues -- 0.72632 0.73218 0.76083 0.78071 0.80528 Alpha virt. eigenvalues -- 0.81920 0.87832 0.88369 0.91609 0.94677 Alpha virt. eigenvalues -- 0.99383 1.01111 1.02959 1.05470 1.08627 Alpha virt. eigenvalues -- 1.17486 1.19200 1.26078 1.28748 1.36180 Alpha virt. eigenvalues -- 1.39695 1.40956 1.43335 1.44222 1.46090 Alpha virt. eigenvalues -- 1.47663 1.66068 1.95243 1.98777 2.04187 Alpha virt. eigenvalues -- 2.14582 3.42282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.870691 -0.002145 -0.000082 -0.000677 0.002465 0.032467 2 H -0.002145 0.874897 -0.001630 -0.000088 -0.000085 0.016474 3 H -0.000082 -0.001630 0.861273 -0.000190 0.004090 0.220873 4 H -0.000677 -0.000088 -0.000190 0.852180 0.006144 0.006370 5 B 0.002465 -0.000085 0.004090 0.006144 4.469834 0.212173 6 B 0.032467 0.016474 0.220873 0.006370 0.212173 5.409766 7 B -0.005792 0.035600 0.009081 0.254623 0.185327 0.061306 8 B 0.005609 0.248469 0.038323 0.028452 0.182159 0.120363 9 B 0.285505 0.012916 0.029607 0.005032 0.161198 -0.964037 10 B -0.000471 -0.003266 0.009265 0.017173 -0.475967 0.169636 11 H -0.000843 -0.002731 -0.001344 -0.000165 0.008088 -0.001820 12 H -0.000591 -0.000298 -0.000012 -0.000164 0.352880 0.001395 7 8 9 10 11 12 1 H -0.005792 0.005609 0.285505 -0.000471 -0.000843 -0.000591 2 H 0.035600 0.248469 0.012916 -0.003266 -0.002731 -0.000298 3 H 0.009081 0.038323 0.029607 0.009265 -0.001344 -0.000012 4 H 0.254623 0.028452 0.005032 0.017173 -0.000165 -0.000164 5 B 0.185327 0.182159 0.161198 -0.475967 0.008088 0.352880 6 B 0.061306 0.120363 -0.964037 0.169636 -0.001820 0.001395 7 B 5.347402 -0.919762 0.274757 0.135723 -0.003031 -0.005378 8 B -0.919762 4.676276 0.523960 0.215245 0.009708 -0.000883 9 B 0.274757 0.523960 4.596985 0.224935 -0.002429 -0.001558 10 B 0.135723 0.215245 0.224935 4.336249 0.333369 0.006192 11 H -0.003031 0.009708 -0.002429 0.333369 0.813048 -0.000006 12 H -0.005378 -0.000883 -0.001558 0.006192 -0.000006 0.788377 Mulliken charges: 1 1 H -0.186138 2 H -0.178114 3 H -0.169254 4 H -0.168689 5 B -0.108307 6 B -0.284966 7 B -0.369857 8 B -0.127919 9 B -0.146873 10 B 0.031916 11 H -0.151843 12 H -0.139956 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 5 B -0.248263 6 B -0.454221 7 B -0.538546 8 B -0.306033 9 B -0.333011 10 B -0.119927 Electronic spatial extent (au): = 854.4882 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5340 Y= -11.0561 Z= -12.2691 Tot= 17.4182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.0024 YY= -72.8097 ZZ= -73.5554 XY= -6.4443 XZ= -6.5597 YZ= -14.7713 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1201 YY= -2.6871 ZZ= -3.4329 XY= -6.4443 XZ= -6.5597 YZ= -14.7713 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -106.5631 YYY= -223.1906 ZZZ= -248.0991 XYY= -40.5778 XXY= -76.2568 XXZ= -81.9098 XZZ= -39.8992 YZZ= -86.6508 YYZ= -94.7709 XYZ= -8.2954 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -407.6576 YYYY= -774.0585 ZZZZ= -982.3738 XXXY= -128.1238 XXXZ= -128.8094 YYYX= -125.3920 YYYZ= -288.2691 ZZZX= -122.3962 ZZZY= -273.8454 XXYY= -224.1988 XXZZ= -216.5207 YYZZ= -295.3391 XXYZ= -102.2694 YYXZ= -50.2986 ZZXY= -49.6643 N-N= 1.595952108474D+02 E-N=-6.829322725011D+02 KE= 1.519656153526D+02 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 0.016079258 0.025976869 0.022221711 2 1 -0.013452912 0.026162675 0.021541314 3 1 -0.032246622 -0.010767834 0.009393434 4 1 0.031803664 -0.013470865 0.011823684 5 5 -0.000854736 -0.042538630 -0.007267696 6 5 0.209150394 0.282268243 0.094710116 7 5 -0.209050086 0.153983155 0.024435823 8 5 0.167381148 -0.291829729 -0.043581429 9 5 -0.165534798 -0.138627205 -0.052863184 10 5 0.002078432 -0.038078506 -0.089857225 11 1 -0.019409381 0.011451964 0.044513140 12 1 0.014055640 0.035469863 -0.035069688 ------------------------------------------------------------------- Cartesian Forces: Max 0.291829729 RMS 0.103654505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.158691921 RMS 0.031041916 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01120 0.01832 0.02976 0.03259 0.03497 Eigenvalues --- 0.04118 0.04461 0.05060 0.05195 0.05601 Eigenvalues --- 0.06356 0.07055 0.07775 0.08893 0.09431 Eigenvalues --- 0.15891 0.15891 0.15891 0.15891 0.15891 Eigenvalues --- 0.15891 0.17341 0.17858 0.19951 0.21197 Eigenvalues --- 0.22677 0.23905 0.26745 0.30578 0.39538 RFO step: Lambda=-1.97107841D-01 EMin= 1.11970561D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.02299490 RMS(Int)= 0.00063998 Iteration 2 RMS(Cart)= 0.00027430 RMS(Int)= 0.00020694 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00020694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57003 -0.03608 0.00000 -0.04903 -0.04903 2.52100 R2 2.57003 -0.03393 0.00000 -0.04610 -0.04610 2.52393 R3 2.57003 -0.03253 0.00000 -0.04420 -0.04420 2.52583 R4 2.57003 -0.03408 0.00000 -0.04630 -0.04630 2.52373 R5 3.25274 0.01688 0.00000 0.01036 0.01055 3.26330 R6 3.15140 0.01665 0.00000 0.02027 0.02062 3.17202 R7 3.38432 0.02453 0.00000 0.01290 0.01261 3.39693 R8 3.23652 0.02202 0.00000 0.02390 0.02372 3.26024 R9 2.57003 -0.04989 0.00000 -0.06779 -0.06779 2.50224 R10 2.82725 0.09190 0.00000 0.09162 0.09124 2.91849 R11 2.55822 0.15869 0.00000 0.13152 0.13207 2.69029 R12 2.94291 0.06697 0.00000 0.06434 0.06478 3.00769 R13 2.91099 0.08701 0.00000 0.08248 0.08233 2.99332 R14 2.96122 0.04300 0.00000 0.04535 0.04540 3.00661 R15 2.74920 0.08612 0.00000 0.08995 0.09023 2.83943 R16 3.07838 0.05580 0.00000 0.04880 0.04858 3.12696 R17 3.21253 0.01922 0.00000 0.01609 0.01557 3.22811 R18 2.57003 -0.04845 0.00000 -0.06583 -0.06583 2.50420 A1 1.29341 0.04832 0.00000 0.04569 0.04585 1.33925 A2 2.77478 -0.01700 0.00000 -0.01942 -0.01977 2.75502 A3 1.27359 0.04941 0.00000 0.04727 0.04745 1.32103 A4 2.58291 -0.01427 0.00000 -0.01339 -0.01354 2.56938 A5 2.27430 -0.03739 0.00000 -0.03039 -0.03024 2.24406 A6 2.09440 -0.02578 0.00000 -0.01895 -0.01863 2.07576 A7 2.34990 0.01814 0.00000 0.01274 0.01301 2.36291 A8 2.46031 -0.00627 0.00000 -0.01079 -0.01072 2.44959 A9 2.18972 0.02061 0.00000 0.02177 0.02141 2.21112 A10 2.09440 0.03395 0.00000 0.03475 0.03444 2.12884 A11 1.83884 -0.05213 0.00000 -0.04750 -0.04745 1.79139 A12 1.61231 -0.01301 0.00000 -0.00872 -0.00846 1.60385 A13 2.30113 0.02302 0.00000 0.02094 0.02084 2.32196 A14 2.53888 -0.01762 0.00000 -0.01570 -0.01566 2.52323 A15 2.22653 0.00604 0.00000 0.00815 0.00814 2.23467 A16 2.09440 0.02098 0.00000 0.02559 0.02572 2.12012 A17 1.87618 -0.04424 0.00000 -0.04618 -0.04617 1.83001 A18 1.49919 0.01273 0.00000 0.00973 0.00963 1.50882 A19 2.44163 0.01882 0.00000 0.01229 0.01234 2.45397 A20 2.43388 0.00575 0.00000 0.00151 0.00147 2.43536 A21 2.16686 0.01176 0.00000 0.01297 0.01284 2.17970 A22 2.09440 0.02602 0.00000 0.02522 0.02515 2.11955 A23 1.73381 -0.04437 0.00000 -0.03687 -0.03683 1.69697 A24 1.65528 -0.01673 0.00000 -0.01291 -0.01273 1.64255 A25 2.44677 0.01959 0.00000 0.01503 0.01491 2.46168 A26 2.40976 -0.00271 0.00000 -0.00499 -0.00496 2.40479 A27 2.29419 -0.01063 0.00000 -0.00073 -0.00057 2.29362 A28 2.09440 0.01129 0.00000 0.01475 0.01507 2.10946 A29 1.74070 -0.03063 0.00000 -0.02954 -0.02974 1.71096 A30 1.51493 0.01721 0.00000 0.01220 0.01184 1.52677 A31 1.37430 0.04045 0.00000 0.03794 0.03765 1.41195 A32 2.37066 -0.01074 0.00000 -0.00742 -0.00756 2.36309 A33 1.39954 0.03917 0.00000 0.03579 0.03557 1.43511 A34 2.78798 -0.02042 0.00000 -0.02580 -0.02574 2.76223 A35 2.09440 -0.01881 0.00000 -0.00986 -0.00970 2.08470 A36 2.33109 -0.01392 0.00000 -0.01029 -0.01038 2.32071 D1 -2.93113 -0.01521 0.00000 -0.02149 -0.02134 -2.95246 D2 0.19892 -0.01987 0.00000 -0.02130 -0.02089 0.17803 D3 -0.57301 0.01991 0.00000 0.02363 0.02313 -0.54988 D4 2.55704 0.01525 0.00000 0.02381 0.02358 2.58062 D5 2.96535 -0.00329 0.00000 0.00474 0.00489 2.97024 D6 -0.00897 -0.00201 0.00000 0.00134 0.00123 -0.00774 D7 0.48960 0.00108 0.00000 -0.00460 -0.00481 0.48479 D8 -2.48472 0.00236 0.00000 -0.00800 -0.00847 -2.49319 D9 -2.94257 -0.00149 0.00000 -0.00637 -0.00639 -2.94897 D10 0.00834 0.00190 0.00000 -0.00118 -0.00109 0.00725 D11 -0.24478 0.00008 0.00000 0.00135 0.00114 -0.24364 D12 2.70613 0.00347 0.00000 0.00654 0.00645 2.71258 D13 3.02372 0.00765 0.00000 0.00900 0.00918 3.03290 D14 -0.17805 0.01309 0.00000 0.01455 0.01473 -0.16332 D15 0.17872 0.00584 0.00000 0.00726 0.00697 0.18570 D16 -3.02305 0.01129 0.00000 0.01281 0.01253 -3.01052 D17 0.03431 -0.00329 0.00000 -0.00470 -0.00454 0.02976 D18 2.94798 0.00730 0.00000 0.01204 0.01194 2.95991 D19 -2.87534 -0.01340 0.00000 -0.02071 -0.02040 -2.89574 D20 0.03833 -0.00281 0.00000 -0.00397 -0.00392 0.03441 D21 -0.12493 0.00351 0.00000 0.00604 0.00590 -0.11903 D22 -3.00353 -0.00062 0.00000 -0.00263 -0.00291 -3.00644 D23 2.83798 0.00719 0.00000 0.01307 0.01314 2.85112 D24 -0.04062 0.00306 0.00000 0.00440 0.00433 -0.03630 D25 2.93561 0.01448 0.00000 0.01956 0.01956 2.95518 D26 0.43169 -0.00847 0.00000 -0.00969 -0.00971 0.42198 D27 -0.19650 0.01833 0.00000 0.01947 0.01927 -0.17723 D28 -2.70042 -0.00463 0.00000 -0.00977 -0.01000 -2.71043 D29 0.17879 -0.00589 0.00000 -0.00961 -0.00934 0.16944 D30 2.94359 0.00406 0.00000 0.01010 0.01030 2.95389 D31 -2.80049 -0.00841 0.00000 -0.01666 -0.01657 -2.81706 D32 -0.03569 0.00154 0.00000 0.00304 0.00307 -0.03261 D33 -2.98831 0.00199 0.00000 -0.00496 -0.00501 -2.99332 D34 0.07287 0.00207 0.00000 0.00206 0.00183 0.07470 D35 0.00957 0.00213 0.00000 -0.00147 -0.00134 0.00822 D36 3.07075 0.00220 0.00000 0.00555 0.00549 3.07625 D37 -0.08906 0.00512 0.00000 0.00620 0.00614 -0.08292 D38 -2.89644 -0.00582 0.00000 -0.00938 -0.00947 -2.90591 D39 2.84687 0.00806 0.00000 0.01145 0.01153 2.85840 D40 0.03948 -0.00289 0.00000 -0.00413 -0.00408 0.03541 D41 2.99153 0.00159 0.00000 0.00506 0.00503 2.99656 D42 -0.11794 0.00299 0.00000 0.00433 0.00417 -0.11377 D43 -0.00861 -0.00195 0.00000 0.00123 0.00113 -0.00748 D44 -3.11808 -0.00055 0.00000 0.00049 0.00027 -3.11781 D45 -2.99290 -0.01177 0.00000 -0.01388 -0.01391 -3.00681 D46 -0.46082 0.01138 0.00000 0.01518 0.01505 -0.44576 D47 0.19317 -0.01655 0.00000 -0.01840 -0.01838 0.17479 D48 2.72526 0.00660 0.00000 0.01066 0.01058 2.73583 Item Value Threshold Converged? Maximum Force 0.158692 0.000015 NO RMS Force 0.031042 0.000010 NO Maximum Displacement 0.098455 0.000060 NO RMS Displacement 0.022989 0.000040 NO Predicted change in Energy=-8.172494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.976466 -0.575303 0.698924 2 1 0 2.173319 -0.496325 0.771035 3 1 0 2.419068 2.669209 1.450106 4 1 0 -1.240660 2.757180 1.332548 5 5 0 0.454122 1.006237 2.645161 6 5 0 1.351749 1.864635 1.445380 7 5 0 -0.190493 1.935284 1.404631 8 5 0 1.341860 0.466304 1.178301 9 5 0 -0.157545 0.370227 1.162658 10 5 0 0.595604 1.475502 0.100011 11 1 0 0.922950 1.415162 -1.182669 12 1 0 0.232312 0.340201 3.767886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.151600 0.000000 3 H 4.756131 3.246866 0.000000 4 H 3.402458 4.749299 3.662673 0.000000 5 B 2.887160 2.953927 2.838071 2.767858 0.000000 6 B 3.454139 2.589180 1.336613 2.744076 1.726863 7 B 2.723751 3.449895 2.711185 1.335500 1.678562 8 B 2.586384 1.335606 2.467194 3.455621 1.797578 9 B 1.334057 2.517381 3.465095 2.626698 1.725243 10 B 2.652528 2.612960 2.563730 2.556113 2.591913 11 H 3.333185 3.005689 3.277577 3.578901 3.878054 12 H 3.423130 3.667206 3.946933 3.733939 1.324128 6 7 8 9 10 6 B 0.000000 7 B 1.544397 0.000000 8 B 1.423643 2.134768 0.000000 9 B 2.142698 1.583995 1.502562 0.000000 10 B 1.591601 1.591032 1.654717 1.708240 0.000000 11 H 2.700469 2.864333 2.578759 2.785663 1.325166 12 H 2.995174 2.882364 2.820097 2.634408 3.856708 11 12 11 H 0.000000 12 H 5.112779 0.000000 Symmetry turned off by external request. Stoichiometry B6H6(2-) Framework group C1[X(B6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8925961 5.7933514 5.7604202 Standard basis: 3-21G (6D, 7F) 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 157.4418620272 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 66 RedAO= T EigKep= 4.80D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_Borane1_OPT_3_21G.chk" B after Tr= 0.001615 -0.005895 -0.006082 Rot= 1.000000 0.000233 0.000196 0.000281 Ang= 0.05 deg. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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=3366266. 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) = -151.631052783 A.U. after 14 cycles NFock= 14 Conv=0.28D-09 -V/T= 1.9999 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 0.014271086 0.023043063 0.020835498 2 1 -0.012273238 0.024211124 0.019780753 3 1 -0.029612622 -0.011301995 0.007989425 4 1 0.029018502 -0.012713130 0.010937680 5 5 -0.000877851 -0.041685748 -0.008089483 6 5 0.164141239 0.201035045 0.068859422 7 5 -0.166000175 0.120118690 0.015829656 8 5 0.124691896 -0.208010249 -0.030838976 9 5 -0.124239182 -0.104375603 -0.045470373 10 5 0.006083869 -0.034832303 -0.069627787 11 1 -0.017249215 0.011837011 0.036933999 12 1 0.012045692 0.032674094 -0.027139814 ------------------------------------------------------------------- Cartesian Forces: Max 0.208010249 RMS 0.077931718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110483935 RMS 0.023092873 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.32D-02 DEPred=-8.17D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.3051D-01 Trust test= 1.02D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 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)= 0.04352387 RMS(Int)= 0.00560758 Iteration 2 RMS(Cart)= 0.00512722 RMS(Int)= 0.00118311 Iteration 3 RMS(Cart)= 0.00001629 RMS(Int)= 0.00118290 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00118290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52100 -0.03234 -0.09805 0.00000 -0.09805 2.42295 R2 2.52393 -0.03112 -0.09219 0.00000 -0.09219 2.43174 R3 2.52583 -0.03042 -0.08839 0.00000 -0.08839 2.43744 R4 2.52373 -0.03123 -0.09260 0.00000 -0.09260 2.43113 R5 3.26330 0.01195 0.02111 0.00000 0.02233 3.28562 R6 3.17202 0.01462 0.04124 0.00000 0.04331 3.21533 R7 3.39693 0.01511 0.02522 0.00000 0.02371 3.42064 R8 3.26024 0.01602 0.04744 0.00000 0.04647 3.30671 R9 2.50224 -0.04146 -0.13558 0.00000 -0.13558 2.36666 R10 2.91849 0.07131 0.18248 0.00000 0.18018 3.09867 R11 2.69029 0.11048 0.26414 0.00000 0.26692 2.95722 R12 3.00769 0.05072 0.12956 0.00000 0.13178 3.13947 R13 2.99332 0.06327 0.16466 0.00000 0.16375 3.15707 R14 3.00661 0.03270 0.09079 0.00000 0.09110 3.09771 R15 2.83943 0.06561 0.18046 0.00000 0.18195 3.02138 R16 3.12696 0.04039 0.09716 0.00000 0.09592 3.22288 R17 3.22811 0.01295 0.03114 0.00000 0.02837 3.25648 R18 2.50420 -0.04055 -0.13165 0.00000 -0.13165 2.37255 A1 1.33925 0.03555 0.09169 0.00000 0.09259 1.43184 A2 2.75502 -0.01460 -0.03953 0.00000 -0.04157 2.71345 A3 1.32103 0.03670 0.09489 0.00000 0.09598 1.41702 A4 2.56938 -0.01048 -0.02707 0.00000 -0.02826 2.54112 A5 2.24406 -0.02614 -0.06048 0.00000 -0.05956 2.18450 A6 2.07576 -0.01699 -0.03726 0.00000 -0.03551 2.04025 A7 2.36291 0.01277 0.02602 0.00000 0.02757 2.39048 A8 2.44959 -0.00515 -0.02145 0.00000 -0.02097 2.42862 A9 2.21112 0.01467 0.04282 0.00000 0.04053 2.25165 A10 2.12884 0.02519 0.06889 0.00000 0.06697 2.19581 A11 1.79139 -0.03796 -0.09491 0.00000 -0.09452 1.69687 A12 1.60385 -0.00836 -0.01693 0.00000 -0.01543 1.58842 A13 2.32196 0.01699 0.04167 0.00000 0.04109 2.36305 A14 2.52323 -0.01194 -0.03131 0.00000 -0.03093 2.49230 A15 2.23467 0.00542 0.01629 0.00000 0.01620 2.25087 A16 2.12012 0.01677 0.05144 0.00000 0.05213 2.17225 A17 1.83001 -0.03368 -0.09234 0.00000 -0.09220 1.73781 A18 1.50882 0.00753 0.01926 0.00000 0.01858 1.52740 A19 2.45397 0.01256 0.02468 0.00000 0.02510 2.47907 A20 2.43536 0.00234 0.00295 0.00000 0.00274 2.43810 A21 2.17970 0.00900 0.02567 0.00000 0.02487 2.20457 A22 2.11955 0.01904 0.05031 0.00000 0.04995 2.16950 A23 1.69697 -0.03120 -0.07366 0.00000 -0.07364 1.62333 A24 1.64255 -0.01053 -0.02546 0.00000 -0.02438 1.61816 A25 2.46168 0.01343 0.02981 0.00000 0.02920 2.49088 A26 2.40479 -0.00298 -0.00993 0.00000 -0.00985 2.39494 A27 2.29362 -0.00536 -0.00113 0.00000 -0.00026 2.29337 A28 2.10946 0.00930 0.03014 0.00000 0.03203 2.14150 A29 1.71096 -0.02256 -0.05948 0.00000 -0.06084 1.65012 A30 1.52677 0.01150 0.02369 0.00000 0.02169 1.54846 A31 1.41195 0.02881 0.07530 0.00000 0.07360 1.48555 A32 2.36309 -0.00802 -0.01513 0.00000 -0.01591 2.34719 A33 1.43511 0.02817 0.07115 0.00000 0.06988 1.50499 A34 2.76223 -0.01658 -0.05149 0.00000 -0.05120 2.71103 A35 2.08470 -0.01158 -0.01939 0.00000 -0.01842 2.06628 A36 2.32071 -0.00935 -0.02077 0.00000 -0.02142 2.29929 D1 -2.95246 -0.01210 -0.04267 0.00000 -0.04181 -2.99427 D2 0.17803 -0.01340 -0.04178 0.00000 -0.03954 0.13850 D3 -0.54988 0.01396 0.04627 0.00000 0.04341 -0.50646 D4 2.58062 0.01266 0.04716 0.00000 0.04568 2.62630 D5 2.97024 -0.00001 0.00978 0.00000 0.01052 2.98076 D6 -0.00774 -0.00091 0.00246 0.00000 0.00172 -0.00602 D7 0.48479 -0.00065 -0.00962 0.00000 -0.01061 0.47417 D8 -2.49319 -0.00155 -0.01694 0.00000 -0.01941 -2.51260 D9 -2.94897 -0.00207 -0.01279 0.00000 -0.01283 -2.96180 D10 0.00725 0.00088 -0.00217 0.00000 -0.00154 0.00571 D11 -0.24364 0.00045 0.00229 0.00000 0.00099 -0.24264 D12 2.71258 0.00340 0.01290 0.00000 0.01228 2.72487 D13 3.03290 0.00518 0.01835 0.00000 0.01948 3.05238 D14 -0.16332 0.00928 0.02946 0.00000 0.03048 -0.13284 D15 0.18570 0.00454 0.01395 0.00000 0.01216 0.19786 D16 -3.01052 0.00863 0.02505 0.00000 0.02316 -2.98736 D17 0.02976 -0.00229 -0.00909 0.00000 -0.00820 0.02156 D18 2.95991 0.00647 0.02387 0.00000 0.02325 2.98316 D19 -2.89574 -0.01088 -0.04080 0.00000 -0.03896 -2.93470 D20 0.03441 -0.00213 -0.00784 0.00000 -0.00752 0.02689 D21 -0.11903 0.00311 0.01179 0.00000 0.01095 -0.10808 D22 -3.00644 -0.00148 -0.00583 0.00000 -0.00752 -3.01396 D23 2.85112 0.00692 0.02627 0.00000 0.02666 2.87778 D24 -0.03630 0.00233 0.00865 0.00000 0.00819 -0.02811 D25 2.95518 0.01140 0.03913 0.00000 0.03919 2.99437 D26 0.42198 -0.00638 -0.01942 0.00000 -0.01936 0.40262 D27 -0.17723 0.01251 0.03853 0.00000 0.03744 -0.13979 D28 -2.71043 -0.00528 -0.02001 0.00000 -0.02112 -2.73155 D29 0.16944 -0.00480 -0.01869 0.00000 -0.01721 0.15224 D30 2.95389 0.00453 0.02060 0.00000 0.02171 2.97560 D31 -2.81706 -0.00789 -0.03314 0.00000 -0.03263 -2.84969 D32 -0.03261 0.00144 0.00615 0.00000 0.00629 -0.02632 D33 -2.99332 -0.00061 -0.01002 0.00000 -0.01023 -3.00355 D34 0.07470 0.00092 0.00365 0.00000 0.00239 0.07709 D35 0.00822 0.00095 -0.00269 0.00000 -0.00190 0.00632 D36 3.07625 0.00248 0.01099 0.00000 0.01072 3.08697 D37 -0.08292 0.00369 0.01227 0.00000 0.01186 -0.07105 D38 -2.90591 -0.00503 -0.01894 0.00000 -0.01950 -2.92541 D39 2.85840 0.00656 0.02306 0.00000 0.02355 2.88195 D40 0.03541 -0.00216 -0.00815 0.00000 -0.00782 0.02759 D41 2.99656 0.00178 0.01006 0.00000 0.00983 3.00639 D42 -0.11377 0.00223 0.00834 0.00000 0.00747 -0.10630 D43 -0.00748 -0.00090 0.00226 0.00000 0.00161 -0.00587 D44 -3.11781 -0.00045 0.00054 0.00000 -0.00075 -3.11856 D45 -3.00681 -0.00817 -0.02781 0.00000 -0.02796 -3.03477 D46 -0.44576 0.00896 0.03011 0.00000 0.02942 -0.41634 D47 0.17479 -0.01161 -0.03677 0.00000 -0.03656 0.13822 D48 2.73583 0.00552 0.02115 0.00000 0.02082 2.75665 Item Value Threshold Converged? Maximum Force 0.110484 0.000015 NO RMS Force 0.023093 0.000010 NO Maximum Displacement 0.200690 0.000060 NO RMS Displacement 0.045936 0.000040 NO Predicted change in Energy=-9.639924D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.010916 -0.568941 0.699716 2 1 0 2.197689 -0.544743 0.806294 3 1 0 2.401472 2.739192 1.506043 4 1 0 -1.235687 2.787061 1.351689 5 5 0 0.468844 0.999896 2.603705 6 5 0 1.400748 1.926437 1.465251 7 5 0 -0.237027 1.977689 1.403411 8 5 0 1.391377 0.389506 1.170904 9 5 0 -0.205925 0.329004 1.135198 10 5 0 0.594323 1.445501 0.094695 11 1 0 0.888119 1.388679 -1.124619 12 1 0 0.272801 0.359031 3.661685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.210466 0.000000 3 H 4.820612 3.363838 0.000000 4 H 3.426126 4.815231 3.640748 0.000000 5 B 2.876824 2.933514 2.822244 2.768922 0.000000 6 B 3.553742 2.678819 1.289838 2.775674 1.738677 7 B 2.753074 3.556270 2.748108 1.286500 1.701481 8 B 2.629002 1.286819 2.579464 3.561238 1.810127 9 B 1.282170 2.578560 3.570021 2.673822 1.749836 10 B 2.645907 2.652966 2.632741 2.593984 2.551360 11 H 3.281282 3.030102 3.321823 3.549384 3.771915 12 H 3.358917 3.560233 3.852687 3.675181 1.252383 6 7 8 9 10 6 B 0.000000 7 B 1.639743 0.000000 8 B 1.564891 2.286500 0.000000 9 B 2.289569 1.670649 1.598846 0.000000 10 B 1.661338 1.639239 1.705475 1.723255 0.000000 11 H 2.694328 2.829103 2.553633 2.725182 1.255497 12 H 2.924611 2.824851 2.730592 2.571618 3.742621 11 12 11 H 0.000000 12 H 4.934319 0.000000 Symmetry turned off by external request. Stoichiometry B6H6(2-) Framework group C1[X(B6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2260300 5.6758409 5.6585038 Standard basis: 3-21G (6D, 7F) 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 153.6077983171 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 66 RedAO= T EigKep= 7.81D-04 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_Borane1_OPT_3_21G.chk" B after Tr= 0.003340 -0.011397 -0.012342 Rot= 1.000000 0.000401 0.000406 0.000507 Ang= 0.09 deg. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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=3366266. 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) = -151.735432085 A.U. after 16 cycles NFock= 16 Conv=0.25D-09 -V/T= 2.0037 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 0.008644127 0.015164617 0.016985145 2 1 -0.008002142 0.018023101 0.015583421 3 1 -0.022013746 -0.009800512 0.005630311 4 1 0.021148517 -0.009090665 0.009085758 5 5 -0.000189507 -0.036600773 -0.013455443 6 5 0.089935868 0.088036798 0.031127083 7 5 -0.094346726 0.063066762 0.002964503 8 5 0.055376154 -0.089525617 -0.014418130 9 5 -0.057665771 -0.048545161 -0.030563154 10 5 0.011849033 -0.027368251 -0.032828059 11 1 -0.012195235 0.012480852 0.016317888 12 1 0.007459427 0.024158850 -0.006429322 ------------------------------------------------------------------- Cartesian Forces: Max 0.094346726 RMS 0.039011950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043416334 RMS 0.011167502 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.816 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.35809. Iteration 1 RMS(Cart)= 0.05484261 RMS(Int)= 0.01382103 Iteration 2 RMS(Cart)= 0.01152908 RMS(Int)= 0.00232797 Iteration 3 RMS(Cart)= 0.00006636 RMS(Int)= 0.00232581 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00232581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42295 -0.02182 -0.13316 0.00000 -0.13316 2.28979 R2 2.43174 -0.02251 -0.12521 0.00000 -0.12521 2.30653 R3 2.43744 -0.02308 -0.12004 0.00000 -0.12004 2.31740 R4 2.43113 -0.02250 -0.12576 0.00000 -0.12576 2.30538 R5 3.28562 0.00539 0.03032 0.00000 0.03327 3.31890 R6 3.21533 0.01051 0.05882 0.00000 0.06315 3.27848 R7 3.42064 0.00281 0.03221 0.00000 0.02991 3.45055 R8 3.30671 0.00694 0.06312 0.00000 0.06144 3.36815 R9 2.36666 -0.01896 -0.18413 0.00000 -0.18413 2.18254 R10 3.09867 0.03762 0.24470 0.00000 0.23973 3.33839 R11 2.95722 0.04342 0.36250 0.00000 0.36670 3.32391 R12 3.13947 0.02488 0.17897 0.00000 0.18262 3.32210 R13 3.15707 0.02756 0.22239 0.00000 0.22056 3.37763 R14 3.09771 0.01711 0.12372 0.00000 0.12443 3.22214 R15 3.02138 0.03130 0.24711 0.00000 0.24956 3.27095 R16 3.22288 0.01814 0.13027 0.00000 0.12796 3.35084 R17 3.25648 0.00537 0.03853 0.00000 0.03359 3.29007 R18 2.37255 -0.01927 -0.17880 0.00000 -0.17880 2.19375 A1 1.43184 0.01605 0.12574 0.00000 0.12760 1.55944 A2 2.71345 -0.00946 -0.05646 0.00000 -0.06106 2.65238 A3 1.41702 0.01704 0.13036 0.00000 0.13298 1.55000 A4 2.54112 -0.00486 -0.03838 0.00000 -0.04166 2.49946 A5 2.18450 -0.00981 -0.08089 0.00000 -0.07912 2.10538 A6 2.04025 -0.00440 -0.04823 0.00000 -0.04500 1.99525 A7 2.39048 0.00458 0.03744 0.00000 0.04058 2.43106 A8 2.42862 -0.00352 -0.02848 0.00000 -0.02708 2.40154 A9 2.25165 0.00735 0.05504 0.00000 0.04999 2.30164 A10 2.19581 0.01210 0.09095 0.00000 0.08680 2.28260 A11 1.69687 -0.01667 -0.12836 0.00000 -0.12735 1.56952 A12 1.58842 -0.00301 -0.02095 0.00000 -0.01803 1.57039 A13 2.36305 0.00744 0.05581 0.00000 0.05472 2.41777 A14 2.49230 -0.00493 -0.04200 0.00000 -0.04078 2.45152 A15 2.25087 0.00436 0.02200 0.00000 0.02163 2.27250 A16 2.17225 0.00967 0.07080 0.00000 0.07179 2.24403 A17 1.73781 -0.01667 -0.12522 0.00000 -0.12475 1.61306 A18 1.52740 0.00133 0.02523 0.00000 0.02355 1.55095 A19 2.47907 0.00344 0.03408 0.00000 0.03535 2.51442 A20 2.43810 -0.00143 0.00372 0.00000 0.00324 2.44134 A21 2.20457 0.00511 0.03378 0.00000 0.03208 2.23665 A22 2.16950 0.00910 0.06784 0.00000 0.06729 2.23679 A23 1.62333 -0.01218 -0.10001 0.00000 -0.10061 1.52273 A24 1.61816 -0.00290 -0.03312 0.00000 -0.03090 1.58727 A25 2.49088 0.00411 0.03966 0.00000 0.03890 2.52978 A26 2.39494 -0.00308 -0.01338 0.00000 -0.01334 2.38159 A27 2.29337 0.00053 -0.00035 0.00000 0.00111 2.29448 A28 2.14150 0.00581 0.04350 0.00000 0.04738 2.18888 A29 1.65012 -0.00987 -0.08262 0.00000 -0.08590 1.56422 A30 1.54846 0.00464 0.02946 0.00000 0.02581 1.57427 A31 1.48555 0.01182 0.09995 0.00000 0.09644 1.58199 A32 2.34719 -0.00348 -0.02160 0.00000 -0.02302 2.32417 A33 1.50499 0.01181 0.09490 0.00000 0.09239 1.59738 A34 2.71103 -0.01058 -0.06954 0.00000 -0.06910 2.64193 A35 2.06628 -0.00118 -0.02501 0.00000 -0.02297 2.04331 A36 2.29929 -0.00225 -0.02909 0.00000 -0.03085 2.26844 D1 -2.99427 -0.00764 -0.05678 0.00000 -0.05521 -3.04948 D2 0.13850 -0.00539 -0.05369 0.00000 -0.04993 0.08857 D3 -0.50646 0.00667 0.05896 0.00000 0.05346 -0.45301 D4 2.62630 0.00892 0.06204 0.00000 0.05874 2.68504 D5 2.98076 0.00334 0.01429 0.00000 0.01544 2.99620 D6 -0.00602 -0.00019 0.00234 0.00000 0.00075 -0.00527 D7 0.47417 -0.00244 -0.01441 0.00000 -0.01554 0.45863 D8 -2.51260 -0.00598 -0.02636 0.00000 -0.03023 -2.54283 D9 -2.96180 -0.00282 -0.01743 0.00000 -0.01734 -2.97914 D10 0.00571 0.00020 -0.00209 0.00000 -0.00064 0.00507 D11 -0.24264 0.00062 0.00135 0.00000 -0.00131 -0.24395 D12 2.72487 0.00364 0.01668 0.00000 0.01539 2.74025 D13 3.05238 0.00260 0.02645 0.00000 0.02914 3.08151 D14 -0.13284 0.00415 0.04139 0.00000 0.04341 -0.08943 D15 0.19786 0.00254 0.01652 0.00000 0.01275 0.21061 D16 -2.98736 0.00410 0.03146 0.00000 0.02703 -2.96034 D17 0.02156 -0.00121 -0.01113 0.00000 -0.00948 0.01208 D18 2.98316 0.00508 0.03157 0.00000 0.03021 3.01337 D19 -2.93470 -0.00740 -0.05291 0.00000 -0.04926 -2.98396 D20 0.02689 -0.00112 -0.01021 0.00000 -0.00957 0.01733 D21 -0.10808 0.00237 0.01487 0.00000 0.01308 -0.09500 D22 -3.01396 -0.00240 -0.01021 0.00000 -0.01380 -3.02776 D23 2.87778 0.00598 0.03621 0.00000 0.03710 2.91487 D24 -0.02811 0.00121 0.01113 0.00000 0.01022 -0.01789 D25 2.99437 0.00707 0.05323 0.00000 0.05349 3.04786 D26 0.40262 -0.00399 -0.02630 0.00000 -0.02578 0.37684 D27 -0.13979 0.00520 0.05084 0.00000 0.04912 -0.09067 D28 -2.73155 -0.00585 -0.02868 0.00000 -0.03015 -2.76170 D29 0.15224 -0.00328 -0.02337 0.00000 -0.02055 0.13169 D30 2.97560 0.00443 0.02949 0.00000 0.03156 3.00716 D31 -2.84969 -0.00673 -0.04432 0.00000 -0.04339 -2.89308 D32 -0.02632 0.00098 0.00854 0.00000 0.00872 -0.01761 D33 -3.00355 -0.00294 -0.01389 0.00000 -0.01403 -3.01758 D34 0.07709 -0.00046 0.00325 0.00000 0.00108 0.07817 D35 0.00632 0.00019 -0.00258 0.00000 -0.00090 0.00543 D36 3.08697 0.00266 0.01456 0.00000 0.01421 3.10117 D37 -0.07105 0.00194 0.01611 0.00000 0.01525 -0.05580 D38 -2.92541 -0.00385 -0.02648 0.00000 -0.02779 -2.95320 D39 2.88195 0.00469 0.03198 0.00000 0.03313 2.91508 D40 0.02759 -0.00110 -0.01062 0.00000 -0.00991 0.01768 D41 3.00639 0.00180 0.01335 0.00000 0.01280 3.01919 D42 -0.10630 0.00127 0.01014 0.00000 0.00855 -0.09775 D43 -0.00587 -0.00020 0.00219 0.00000 0.00071 -0.00516 D44 -3.11856 -0.00072 -0.00102 0.00000 -0.00353 -3.12209 D45 -3.03477 -0.00385 -0.03797 0.00000 -0.03816 -3.07293 D46 -0.41634 0.00573 0.03995 0.00000 0.03883 -0.37752 D47 0.13822 -0.00502 -0.04966 0.00000 -0.04888 0.08935 D48 2.75665 0.00456 0.02827 0.00000 0.02811 2.78476 Item Value Threshold Converged? Maximum Force 0.043416 0.000015 NO RMS Force 0.011168 0.000010 NO Maximum Displacement 0.281065 0.000060 NO RMS Displacement 0.062368 0.000040 NO Predicted change in Energy=-2.521321D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.054852 -0.560898 0.701045 2 1 0 2.229354 -0.608883 0.852238 3 1 0 2.377409 2.826287 1.577631 4 1 0 -1.230456 2.823910 1.378825 5 5 0 0.490706 0.991295 2.540284 6 5 0 1.464177 2.012130 1.493961 7 5 0 -0.299898 2.035374 1.402426 8 5 0 1.457922 0.284797 1.162076 9 5 0 -0.271753 0.274433 1.097534 10 5 0 0.592345 1.404329 0.093612 11 1 0 0.843916 1.355081 -1.038612 12 1 0 0.326950 0.390458 3.512952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.288034 0.000000 3 H 4.901208 3.514045 0.000000 4 H 3.456465 4.902208 3.613339 0.000000 5 B 2.860219 2.903957 2.802418 2.769452 0.000000 6 B 3.687098 2.804819 1.226314 2.816610 1.756286 7 B 2.793299 3.700259 2.797179 1.219953 1.734899 8 B 2.691055 1.220561 2.734468 3.704248 1.825953 9 B 1.211703 2.663823 3.709517 2.738260 1.782348 10 B 2.635214 2.703393 2.722265 2.643783 2.483371 11 H 3.209782 3.058089 3.370575 3.507774 3.614636 12 H 3.274335 3.420120 3.726005 3.591893 1.154948 6 7 8 9 10 6 B 0.000000 7 B 1.766601 0.000000 8 B 1.758939 2.492432 0.000000 9 B 2.488011 1.787362 1.730910 0.000000 10 B 1.757979 1.705083 1.773187 1.741032 0.000000 11 H 2.688933 2.780247 2.523002 2.641143 1.160881 12 H 2.828326 2.748273 2.610916 2.491215 3.576347 11 12 11 H 0.000000 12 H 4.681291 0.000000 Symmetry turned off by external request. Stoichiometry B6H6(2-) Framework group C1[X(B6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5738069 5.4992665 5.4233023 Standard basis: 3-21G (6D, 7F) 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 149.2850989920 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 66 RedAO= T EigKep= 1.43D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_Borane1_OPT_3_21G.chk" B after Tr= 0.004811 -0.014526 -0.016988 Rot= 1.000000 0.000410 0.000597 0.000581 Ang= 0.11 deg. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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=3366266. 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) = -151.775550981 A.U. after 16 cycles NFock= 16 Conv=0.25D-09 -V/T= 2.0063 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 -0.004456023 -0.000652344 0.009247161 2 1 0.002675216 0.004143845 0.008590083 3 1 -0.006813929 -0.001611429 0.003846702 4 1 0.005069412 0.001170946 0.006761054 5 5 0.002723531 -0.020032423 -0.032709268 6 5 0.013121891 -0.002906693 -0.000375516 7 5 -0.017770792 0.000912656 -0.007919296 8 5 -0.014234269 0.008421815 -0.002698922 9 5 0.009397482 0.010145292 -0.010964628 10 5 0.013670264 -0.016813418 0.017472961 11 1 -0.003119284 0.013081991 -0.026881315 12 1 -0.000263499 0.004139762 0.035630983 ------------------------------------------------------------------- Cartesian Forces: Max 0.035630983 RMS 0.012841618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027891372 RMS 0.004853401 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01618 0.02464 0.02865 0.02980 0.03499 Eigenvalues --- 0.03874 0.04105 0.04921 0.05039 0.05478 Eigenvalues --- 0.06354 0.06834 0.09033 0.09480 0.09970 Eigenvalues --- 0.13120 0.15891 0.15891 0.15891 0.15891 Eigenvalues --- 0.16544 0.17648 0.18101 0.19979 0.20301 Eigenvalues --- 0.21431 0.22942 0.25042 0.27639 0.36884 RFO step: Lambda=-1.70981598D-02 EMin= 1.61801063D-02 Quartic linear search produced a step of -0.09835. Iteration 1 RMS(Cart)= 0.03391782 RMS(Int)= 0.00399926 Iteration 2 RMS(Cart)= 0.00200464 RMS(Int)= 0.00175465 Iteration 3 RMS(Cart)= 0.00001434 RMS(Int)= 0.00175455 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00175455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28979 0.00030 0.01310 -0.01875 -0.00565 2.28413 R2 2.30653 -0.00352 0.01231 -0.03810 -0.02578 2.28074 R3 2.31740 -0.00588 0.01181 -0.05009 -0.03828 2.27912 R4 2.30538 -0.00324 0.01237 -0.03669 -0.02432 2.28106 R5 3.31890 0.00090 -0.00327 -0.00372 -0.00764 3.31126 R6 3.27848 0.00537 -0.00621 0.01984 0.01426 3.29274 R7 3.45055 -0.00460 -0.00294 -0.02730 -0.03070 3.41985 R8 3.36815 -0.00010 -0.00604 0.00670 0.00122 3.36937 R9 2.18254 0.02789 0.01811 0.11961 0.13772 2.32026 R10 3.33839 0.00447 -0.02358 0.03484 0.01001 3.34840 R11 3.32391 -0.00750 -0.03606 0.02270 -0.01248 3.31144 R12 3.32210 0.00183 -0.01796 0.02075 0.00344 3.32554 R13 3.37763 -0.00434 -0.02169 0.00814 -0.01341 3.36422 R14 3.22214 0.00353 -0.01224 0.03035 0.01741 3.23955 R15 3.27095 -0.00253 -0.02454 0.02181 -0.00312 3.26782 R16 3.35084 0.00054 -0.01258 0.01981 0.00772 3.35855 R17 3.29007 0.00151 -0.00330 0.01775 0.01451 3.30459 R18 2.19375 0.02499 0.01758 0.10504 0.12263 2.31637 A1 1.55944 -0.00185 -0.01255 0.01230 -0.00034 1.55910 A2 2.65238 -0.00318 0.00601 -0.05775 -0.05535 2.59703 A3 1.55000 -0.00151 -0.01308 0.01526 0.00166 1.55166 A4 2.49946 0.00044 0.00410 -0.01443 -0.01848 2.48098 A5 2.10538 0.00401 0.00778 0.05671 0.06699 2.17237 A6 1.99525 0.00625 0.00443 0.08317 0.08787 2.08312 A7 2.43106 -0.00301 -0.00399 -0.02043 -0.02481 2.40625 A8 2.40154 -0.00207 0.00266 -0.02995 -0.02704 2.37450 A9 2.30164 0.00300 -0.00492 0.03969 0.03411 2.33575 A10 2.28260 0.00090 -0.00854 0.02533 0.01649 2.29909 A11 1.56952 0.00212 0.01252 -0.00477 0.00777 1.57729 A12 1.57039 -0.00049 0.00177 -0.00430 -0.00278 1.56761 A13 2.41777 -0.00180 -0.00538 -0.01621 -0.02222 2.39556 A14 2.45152 -0.00086 0.00401 -0.03135 -0.02844 2.42308 A15 2.27250 0.00296 -0.00213 0.03665 0.03419 2.30670 A16 2.24403 0.00216 -0.00706 0.03902 0.03103 2.27506 A17 1.61306 0.00021 0.01227 -0.01571 -0.00335 1.60970 A18 1.55095 -0.00163 -0.00232 0.00059 -0.00118 1.54977 A19 2.51442 -0.00431 -0.00348 -0.02696 -0.03212 2.48230 A20 2.44134 -0.00299 -0.00032 -0.02690 -0.02844 2.41290 A21 2.23665 0.00218 -0.00316 0.03451 0.03233 2.26898 A22 2.23679 0.00075 -0.00662 0.03103 0.02472 2.26151 A23 1.52273 0.00397 0.00989 0.00265 0.01286 1.53559 A24 1.58727 0.00144 0.00304 -0.00015 0.00256 1.58982 A25 2.52978 -0.00420 -0.00383 -0.03590 -0.04000 2.48978 A26 2.38159 -0.00262 0.00131 -0.01734 -0.01827 2.36332 A27 2.29448 0.00311 -0.00011 0.02994 0.03041 2.32488 A28 2.18888 0.00167 -0.00466 0.04236 0.03747 2.22635 A29 1.56422 0.00251 0.00845 -0.00690 0.00181 1.56602 A30 1.57427 0.00069 -0.00254 0.00405 0.00153 1.57580 A31 1.58199 -0.00268 -0.00948 0.00172 -0.00771 1.57428 A32 2.32417 0.00094 0.00226 0.00644 0.00593 2.33009 A33 1.59738 -0.00268 -0.00909 -0.00229 -0.01132 1.58606 A34 2.64193 -0.00470 0.00680 -0.06926 -0.06201 2.57992 A35 2.04331 0.00742 0.00226 0.07216 0.07379 2.11709 A36 2.26844 0.00460 0.00303 0.03731 0.03968 2.30812 D1 -3.04948 -0.00422 0.00543 -0.05477 -0.04717 -3.09665 D2 0.08857 -0.00053 0.00491 -0.01275 -0.00858 0.07998 D3 -0.45301 0.00268 -0.00526 0.12301 0.11347 -0.33953 D4 2.68504 0.00637 -0.00578 0.16503 0.15206 2.83710 D5 2.99620 0.00435 -0.00152 0.05511 0.05203 3.04823 D6 -0.00527 -0.00074 -0.00007 -0.00803 -0.00788 -0.01314 D7 0.45863 -0.00313 0.00153 -0.09642 -0.09611 0.36253 D8 -2.54283 -0.00822 0.00297 -0.15956 -0.15601 -2.69884 D9 -2.97914 -0.00331 0.00171 -0.05419 -0.05210 -3.03123 D10 0.00507 0.00071 0.00006 0.00774 0.00761 0.01268 D11 -0.24395 0.00058 0.00013 0.01756 0.02047 -0.22348 D12 2.74025 0.00461 -0.00151 0.07949 0.08018 2.82043 D13 3.08151 0.00157 -0.00287 0.03290 0.03143 3.11295 D14 -0.08943 0.00053 -0.00427 0.01279 0.00894 -0.08049 D15 0.21061 0.00085 -0.00125 -0.00792 -0.01444 0.19617 D16 -2.96034 -0.00019 -0.00266 -0.02803 -0.03693 -2.99727 D17 0.01208 -0.00077 0.00093 -0.01414 -0.01334 -0.00125 D18 3.01337 0.00350 -0.00297 0.04091 0.03646 3.04983 D19 -2.98396 -0.00450 0.00484 -0.06019 -0.05377 -3.03774 D20 0.01733 -0.00022 0.00094 -0.00514 -0.00398 0.01335 D21 -0.09500 0.00169 -0.00129 0.02238 0.02001 -0.07499 D22 -3.02776 -0.00247 0.00136 -0.02718 -0.02647 -3.05423 D23 2.91487 0.00441 -0.00365 0.05494 0.05062 2.96550 D24 -0.01789 0.00024 -0.00100 0.00538 0.00415 -0.01374 D25 3.04786 0.00376 -0.00526 0.04941 0.04367 3.09154 D26 0.37684 -0.00305 0.00253 -0.05271 -0.05113 0.32571 D27 -0.09067 0.00059 -0.00483 0.01335 0.00913 -0.08155 D28 -2.76170 -0.00622 0.00297 -0.08876 -0.08567 -2.84737 D29 0.13169 -0.00209 0.00202 -0.03005 -0.02660 0.10509 D30 3.00716 0.00339 -0.00310 0.04287 0.04055 3.04771 D31 -2.89308 -0.00523 0.00427 -0.06771 -0.06307 -2.95615 D32 -0.01761 0.00025 -0.00086 0.00522 0.00408 -0.01353 D33 -3.01758 -0.00310 0.00138 -0.03924 -0.03920 -3.05678 D34 0.07817 -0.00128 -0.00011 -0.01056 -0.01217 0.06600 D35 0.00543 0.00075 0.00009 0.00820 0.00796 0.01338 D36 3.10117 0.00257 -0.00140 0.03688 0.03499 3.13617 D37 -0.05580 0.00097 -0.00150 0.02021 0.01891 -0.03689 D38 -2.95320 -0.00267 0.00273 -0.03532 -0.03374 -2.98694 D39 2.91508 0.00345 -0.00326 0.05034 0.04864 2.96372 D40 0.01768 -0.00019 0.00097 -0.00518 -0.00401 0.01368 D41 3.01919 0.00149 -0.00126 0.03085 0.03194 3.05113 D42 -0.09775 0.00081 -0.00084 0.01947 0.01900 -0.07874 D43 -0.00516 -0.00073 -0.00007 -0.00786 -0.00773 -0.01288 D44 -3.12209 -0.00140 0.00035 -0.01924 -0.02066 3.14043 D45 -3.07293 -0.00144 0.00375 -0.02927 -0.02819 -3.10112 D46 -0.37752 0.00354 -0.00382 0.05468 0.05017 -0.32734 D47 0.08935 -0.00055 0.00481 -0.01343 -0.00921 0.08014 D48 2.78476 0.00442 -0.00276 0.07053 0.06916 2.85392 Item Value Threshold Converged? Maximum Force 0.027891 0.000015 NO RMS Force 0.004853 0.000010 NO Maximum Displacement 0.182770 0.000060 NO RMS Displacement 0.034399 0.000040 NO Predicted change in Energy=-1.084808D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.082061 -0.560026 0.718719 2 1 0 2.246304 -0.600073 0.890910 3 1 0 2.340546 2.814012 1.604557 4 1 0 -1.202583 2.822989 1.398839 5 5 0 0.494229 0.967341 2.521243 6 5 0 1.465736 1.992555 1.484194 7 5 0 -0.303072 2.018210 1.382779 8 5 0 1.454117 0.271673 1.153870 9 5 0 -0.273239 0.265345 1.073052 10 5 0 0.606010 1.395695 0.069444 11 1 0 0.841261 1.419744 -1.133301 12 1 0 0.338569 0.420846 3.609670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.333057 0.000000 3 H 4.887032 3.489148 0.000000 4 H 3.452808 4.885711 3.549108 0.000000 5 B 2.840182 2.860863 2.767561 2.753615 0.000000 6 B 3.686854 2.771822 1.206056 2.795860 1.752244 7 B 2.774005 3.687365 2.769694 1.207083 1.742445 8 B 2.704308 1.206918 2.729901 3.691515 1.809709 9 B 1.208712 2.670247 3.689183 2.740687 1.782992 10 B 2.663830 2.710804 2.716028 2.659976 2.491445 11 H 3.323949 3.186101 3.418728 3.543745 3.698755 12 H 3.367180 3.474678 3.708859 3.610155 1.227828 6 7 8 9 10 6 B 0.000000 7 B 1.771898 0.000000 8 B 1.752337 2.488072 0.000000 9 B 2.485221 1.780269 1.729257 0.000000 10 B 1.759798 1.714294 1.777270 1.748713 0.000000 11 H 2.751247 2.828129 2.631503 2.728138 1.225772 12 H 2.873747 2.814662 2.701417 2.613986 3.681719 11 12 11 H 0.000000 12 H 4.873015 0.000000 Symmetry turned off by external request. Stoichiometry B6H6(2-) Framework group C1[X(B6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5106248 5.4717816 5.4358132 Standard basis: 3-21G (6D, 7F) 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 148.8640735395 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 66 RedAO= T EigKep= 1.37D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_Borane1_OPT_3_21G.chk" B after Tr= 0.006507 -0.014358 -0.028416 Rot= 0.999999 -0.000827 0.001260 0.000401 Ang= -0.18 deg. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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=3366266. 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) = -151.787641369 A.U. after 14 cycles NFock= 14 Conv=0.20D-09 -V/T= 2.0070 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 -0.003554151 -0.001469952 0.007023409 2 1 0.004673297 -0.000142887 0.005884207 3 1 0.000134689 0.002564885 0.003151736 4 1 0.000522035 0.003263994 0.004894596 5 5 -0.002570802 -0.028391661 -0.005639270 6 5 0.004391394 -0.003830673 -0.000626091 7 5 -0.009636719 -0.001202476 -0.004800500 8 5 -0.012224433 0.008530763 -0.002558029 9 5 0.006425442 0.008703668 -0.007847596 10 5 0.015786994 -0.013914079 -0.005137392 11 1 -0.007430401 0.009465313 0.004077256 12 1 0.003482656 0.016423107 0.001577673 ------------------------------------------------------------------- Cartesian Forces: Max 0.028391661 RMS 0.008317633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006352674 RMS 0.002324434 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.21D-02 DEPred=-1.08D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 8.4853D-01 1.3752D+00 Trust test= 1.11D+00 RLast= 4.58D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01610 0.02565 0.02957 0.03100 0.03497 Eigenvalues --- 0.03524 0.03914 0.03950 0.04892 0.05432 Eigenvalues --- 0.05838 0.06565 0.09029 0.09520 0.09932 Eigenvalues --- 0.13246 0.15890 0.15891 0.15891 0.15891 Eigenvalues --- 0.17257 0.17635 0.18279 0.20177 0.21512 Eigenvalues --- 0.22797 0.25156 0.26914 0.29363 0.37037 RFO step: Lambda=-1.20914792D-02 EMin= 1.61038957D-02 Quartic linear search produced a step of 0.65802. Iteration 1 RMS(Cart)= 0.04317478 RMS(Int)= 0.01255188 Iteration 2 RMS(Cart)= 0.00674177 RMS(Int)= 0.00754471 Iteration 3 RMS(Cart)= 0.00019770 RMS(Int)= 0.00753951 Iteration 4 RMS(Cart)= 0.00000519 RMS(Int)= 0.00753950 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00753950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28413 0.00132 -0.00372 0.01505 0.01133 2.29547 R2 2.28074 0.00189 -0.01697 0.02290 0.00593 2.28668 R3 2.27912 0.00216 -0.02519 0.02708 0.00189 2.28101 R4 2.28106 0.00185 -0.01600 0.02237 0.00637 2.28743 R5 3.31126 0.00002 -0.00503 -0.00971 -0.01479 3.29647 R6 3.29274 0.00229 0.00938 0.00239 0.01501 3.30775 R7 3.41985 -0.00430 -0.02020 -0.03939 -0.05976 3.36010 R8 3.36937 -0.00193 0.00080 -0.01666 -0.01416 3.35520 R9 2.32026 -0.00635 0.09062 -0.07223 0.01839 2.33865 R10 3.34840 0.00373 0.00659 0.00553 0.00635 3.35475 R11 3.31144 -0.00415 -0.00821 -0.00723 -0.01332 3.29811 R12 3.32554 0.00035 0.00226 -0.00539 -0.00275 3.32278 R13 3.36422 -0.00255 -0.00882 -0.01319 -0.02131 3.34291 R14 3.23955 0.00189 0.01145 0.01276 0.02245 3.26199 R15 3.26782 -0.00106 -0.00206 -0.00156 -0.00573 3.26209 R16 3.35855 -0.00106 0.00508 -0.00356 0.00289 3.36145 R17 3.30459 0.00000 0.00955 0.00816 0.01806 3.32264 R18 2.31637 -0.00524 0.08069 -0.06042 0.02028 2.33665 A1 1.55910 -0.00010 -0.00022 0.00630 0.00485 1.56394 A2 2.59703 -0.00297 -0.03642 -0.07012 -0.12123 2.47580 A3 1.55166 0.00007 0.00110 0.00772 0.00712 1.55878 A4 2.48098 -0.00082 -0.01216 -0.03088 -0.07249 2.40849 A5 2.17237 0.00259 0.04408 0.07482 0.12488 2.29724 A6 2.08312 0.00390 0.05782 0.09578 0.15304 2.23615 A7 2.40625 -0.00142 -0.01632 -0.01907 -0.03533 2.37092 A8 2.37450 -0.00140 -0.01779 -0.02072 -0.03581 2.33869 A9 2.33575 0.00209 0.02245 0.02725 0.04443 2.38018 A10 2.29909 0.00120 0.01085 0.01831 0.02683 2.32592 A11 1.57729 0.00015 0.00511 -0.00004 0.00634 1.58363 A12 1.56761 -0.00045 -0.00183 -0.00290 -0.00438 1.56323 A13 2.39556 -0.00090 -0.01462 -0.02039 -0.03667 2.35889 A14 2.42308 -0.00093 -0.01871 -0.02759 -0.04625 2.37683 A15 2.30670 0.00217 0.02250 0.03046 0.04911 2.35580 A16 2.27506 0.00218 0.02042 0.03339 0.05031 2.32537 A17 1.60970 -0.00106 -0.00221 -0.00956 -0.01077 1.59893 A18 1.54977 -0.00101 -0.00078 0.00074 0.00066 1.55042 A19 2.48230 -0.00287 -0.02114 -0.03322 -0.05936 2.42294 A20 2.41290 -0.00240 -0.01872 -0.02886 -0.05244 2.36046 A21 2.26898 0.00189 0.02127 0.03413 0.05846 2.32744 A22 2.26151 0.00127 0.01626 0.02941 0.04568 2.30719 A23 1.53559 0.00179 0.00846 0.00791 0.01747 1.55305 A24 1.58982 0.00092 0.00168 0.00116 0.00206 1.59188 A25 2.48978 -0.00283 -0.02632 -0.04258 -0.07019 2.41959 A26 2.36332 -0.00204 -0.01202 -0.01509 -0.03512 2.32821 A27 2.32488 0.00222 0.02001 0.02674 0.04843 2.37331 A28 2.22635 0.00196 0.02466 0.04386 0.06806 2.29441 A29 1.56602 0.00084 0.00119 -0.00195 -0.00010 1.56593 A30 1.57580 0.00054 0.00101 0.00110 0.00179 1.57759 A31 1.57428 -0.00079 -0.00507 -0.00238 -0.00839 1.56589 A32 2.33009 -0.00013 0.00390 0.00472 -0.00094 2.32915 A33 1.58606 -0.00081 -0.00745 -0.00619 -0.01415 1.57192 A34 2.57992 -0.00372 -0.04081 -0.06724 -0.10623 2.47369 A35 2.11709 0.00455 0.04855 0.07367 0.12035 2.23745 A36 2.30812 0.00272 0.02611 0.03481 0.05646 2.36458 D1 -3.09665 -0.00278 -0.03104 -0.03628 -0.05872 3.12781 D2 0.07998 -0.00063 -0.00565 -0.01154 -0.01849 0.06149 D3 -0.33953 0.00226 0.07467 0.13695 0.18956 -0.14997 D4 2.83710 0.00442 0.10006 0.16170 0.22979 3.06689 D5 3.04823 0.00300 0.03424 0.04540 0.07141 3.11963 D6 -0.01314 -0.00031 -0.00518 -0.00474 -0.00957 -0.02272 D7 0.36253 -0.00301 -0.06324 -0.12555 -0.18074 0.18179 D8 -2.69884 -0.00632 -0.10266 -0.17569 -0.26172 -2.96056 D9 -3.03123 -0.00235 -0.03428 -0.05136 -0.08492 -3.11616 D10 0.01268 0.00031 0.00501 0.00463 0.00936 0.02204 D11 -0.22348 0.00092 0.01347 0.03797 0.06678 -0.15670 D12 2.82043 0.00358 0.05276 0.09396 0.16106 2.98149 D13 3.11295 0.00126 0.02068 0.02656 0.05309 -3.11715 D14 -0.08049 0.00062 0.00588 0.01194 0.01900 -0.06149 D15 0.19617 0.00004 -0.00950 -0.03255 -0.06492 0.13125 D16 -2.99727 -0.00061 -0.02430 -0.04718 -0.09901 -3.09628 D17 -0.00125 -0.00054 -0.00878 -0.01294 -0.02081 -0.02206 D18 3.04983 0.00245 0.02399 0.03454 0.05370 3.10354 D19 -3.03774 -0.00314 -0.03538 -0.05125 -0.08032 -3.11806 D20 0.01335 -0.00015 -0.00262 -0.00377 -0.00581 0.00754 D21 -0.07499 0.00132 0.01316 0.02226 0.03096 -0.04402 D22 -3.05423 -0.00198 -0.01742 -0.02808 -0.04755 -3.10178 D23 2.96550 0.00347 0.03331 0.05426 0.08453 3.05003 D24 -0.01374 0.00016 0.00273 0.00393 0.00602 -0.00772 D25 3.09154 0.00270 0.02874 0.03578 0.05996 -3.13169 D26 0.32571 -0.00250 -0.03364 -0.06628 -0.10336 0.22235 D27 -0.08155 0.00068 0.00600 0.01236 0.01945 -0.06210 D28 -2.84737 -0.00452 -0.05638 -0.08970 -0.14387 -2.99124 D29 0.10509 -0.00150 -0.01750 -0.02867 -0.04013 0.06496 D30 3.04771 0.00257 0.02669 0.04121 0.07060 3.11832 D31 -2.95615 -0.00391 -0.04150 -0.06604 -0.10483 -3.06098 D32 -0.01353 0.00017 0.00269 0.00384 0.00591 -0.00762 D33 -3.05678 -0.00244 -0.02579 -0.03633 -0.06284 -3.11962 D34 0.06600 -0.00110 -0.00801 -0.01531 -0.02584 0.04016 D35 0.01338 0.00030 0.00524 0.00468 0.00932 0.02271 D36 3.13617 0.00164 0.02302 0.02570 0.04632 -3.10070 D37 -0.03689 0.00072 0.01244 0.02057 0.03355 -0.00335 D38 -2.98694 -0.00239 -0.02220 -0.03879 -0.06573 -3.05267 D39 2.96372 0.00298 0.03201 0.05553 0.09335 3.05707 D40 0.01368 -0.00014 -0.00264 -0.00383 -0.00593 0.00775 D41 3.05113 0.00143 0.02102 0.03453 0.06510 3.11623 D42 -0.07874 0.00069 0.01250 0.02321 0.03905 -0.03970 D43 -0.01288 -0.00032 -0.00509 -0.00467 -0.00946 -0.02235 D44 3.14043 -0.00105 -0.01360 -0.01599 -0.03552 3.10491 D45 -3.10112 -0.00133 -0.01855 -0.02673 -0.05523 3.12683 D46 -0.32734 0.00276 0.03301 0.06251 0.09249 -0.23485 D47 0.08014 -0.00063 -0.00606 -0.01199 -0.01914 0.06100 D48 2.85392 0.00346 0.04551 0.07725 0.12859 2.98251 Item Value Threshold Converged? Maximum Force 0.006353 0.000015 NO RMS Force 0.002324 0.000010 NO Maximum Displacement 0.233571 0.000060 NO RMS Displacement 0.046879 0.000040 NO Predicted change in Energy=-7.435719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.133225 -0.569143 0.744833 2 1 0 2.291031 -0.606029 0.950138 3 1 0 2.305572 2.800235 1.655490 4 1 0 -1.174759 2.820526 1.436149 5 5 0 0.497122 0.911154 2.481427 6 5 0 1.464530 1.954125 1.471812 7 5 0 -0.306551 1.981168 1.353140 8 5 0 1.447632 0.241499 1.136179 9 5 0 -0.275286 0.242336 1.029373 10 5 0 0.630535 1.375580 0.036020 11 1 0 0.816099 1.532417 -1.176375 12 1 0 0.363121 0.544447 3.655788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.430604 0.000000 3 H 4.899727 3.478558 0.000000 4 H 3.459697 4.897876 3.487295 0.000000 5 B 2.804473 2.804425 2.742496 2.744721 0.000000 6 B 3.693739 2.740371 1.207059 2.778088 1.744416 7 B 2.749093 3.688283 2.754174 1.210454 1.750386 8 B 2.733334 1.210057 2.748249 3.690298 1.778088 9 B 1.214710 2.704069 3.687234 2.760722 1.775498 10 B 2.719414 2.742195 2.730947 2.703205 2.492689 11 H 3.450719 3.357147 3.441707 3.528175 3.723873 12 H 3.457281 3.515818 3.586487 3.531630 1.237560 6 7 8 9 10 6 B 0.000000 7 B 1.775258 0.000000 8 B 1.745285 2.480056 0.000000 9 B 2.480511 1.768994 1.726226 0.000000 10 B 1.758340 1.726172 1.778802 1.758267 0.000000 11 H 2.758840 2.803599 2.722721 2.778625 1.236501 12 H 2.823126 2.795500 2.759777 2.719723 3.723575 11 12 11 H 0.000000 12 H 4.952886 0.000000 Symmetry turned off by external request. Stoichiometry B6H6(2-) Framework group C1[X(B6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4952051 5.4695222 5.4509126 Standard basis: 3-21G (6D, 7F) 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 148.8434196126 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 66 RedAO= T EigKep= 1.28D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_Borane1_OPT_3_21G.chk" B after Tr= 0.011854 -0.030351 -0.052414 Rot= 0.999994 -0.002405 0.002327 0.000533 Ang= -0.39 deg. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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=3366266. 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) = -151.797137528 A.U. after 13 cycles NFock= 13 Conv=0.83D-09 -V/T= 2.0071 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 0.000830999 -0.000217634 0.003842385 2 1 0.001291430 -0.000165932 0.002967364 3 1 0.001512687 0.000727608 0.001183940 4 1 0.000191520 0.000574304 0.001807290 5 5 -0.004492526 -0.014072637 0.002627990 6 5 -0.000996324 0.001236185 -0.000471664 7 5 -0.002717970 0.000429653 -0.000410822 8 5 -0.001527152 0.002509906 -0.003194791 9 5 -0.002031912 0.004372206 -0.004106116 10 5 0.010434519 -0.006230925 -0.005861367 11 1 -0.005325233 0.002159020 0.009478494 12 1 0.002829961 0.008678246 -0.007862701 ------------------------------------------------------------------- Cartesian Forces: Max 0.014072637 RMS 0.004650190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010339054 RMS 0.001707591 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.50D-03 DEPred=-7.44D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 7.19D-01 DXNew= 1.4270D+00 2.1585D+00 Trust test= 1.28D+00 RLast= 7.19D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01376 0.02585 0.02953 0.03167 0.03508 Eigenvalues --- 0.03577 0.03830 0.03988 0.04864 0.05396 Eigenvalues --- 0.05484 0.06533 0.09026 0.09579 0.09907 Eigenvalues --- 0.13308 0.15891 0.15891 0.15891 0.15908 Eigenvalues --- 0.17343 0.17692 0.18382 0.20385 0.21596 Eigenvalues --- 0.22886 0.25352 0.27164 0.29221 0.37124 RFO step: Lambda=-1.53942791D-03 EMin= 1.37597422D-02 Quartic linear search produced a step of 0.50978. Iteration 1 RMS(Cart)= 0.02708658 RMS(Int)= 0.00616995 Iteration 2 RMS(Cart)= 0.00140393 RMS(Int)= 0.00591931 Iteration 3 RMS(Cart)= 0.00000959 RMS(Int)= 0.00591929 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00591929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29547 -0.00134 0.00578 -0.01470 -0.00892 2.28655 R2 2.28668 0.00056 0.00302 -0.00302 0.00000 2.28668 R3 2.28101 0.00174 0.00097 0.00465 0.00561 2.28662 R4 2.28743 0.00038 0.00325 -0.00422 -0.00097 2.28645 R5 3.29647 0.00003 -0.00754 0.00525 -0.00187 3.29460 R6 3.30775 -0.00052 0.00765 -0.00592 0.00383 3.31157 R7 3.36010 -0.00149 -0.03046 -0.00451 -0.03419 3.32590 R8 3.35520 -0.00206 -0.00722 -0.01449 -0.02033 3.33487 R9 2.33865 -0.01034 0.00938 -0.03934 -0.02996 2.30869 R10 3.35475 0.00123 0.00324 -0.00131 -0.00177 3.35298 R11 3.29811 -0.00036 -0.00679 0.00830 0.00227 3.30038 R12 3.32278 -0.00079 -0.00140 -0.00317 -0.00485 3.31793 R13 3.34291 -0.00077 -0.01086 -0.00005 -0.01043 3.33249 R14 3.26199 0.00075 0.01144 0.00703 0.01737 3.27936 R15 3.26209 0.00102 -0.00292 0.01076 0.00551 3.26761 R16 3.36145 -0.00171 0.00148 -0.01059 -0.00828 3.35317 R17 3.32264 -0.00074 0.00920 -0.00437 0.00545 3.32810 R18 2.33665 -0.00982 0.01034 -0.04197 -0.03163 2.30502 A1 1.56394 0.00070 0.00247 0.00524 0.00637 1.57032 A2 2.47580 -0.00166 -0.06180 -0.01809 -0.08836 2.38744 A3 1.55878 0.00084 0.00363 0.00602 0.00819 1.56697 A4 2.40849 -0.00104 -0.03696 -0.00563 -0.05923 2.34925 A5 2.29724 0.00065 0.06366 0.00514 0.06767 2.36492 A6 2.23615 0.00112 0.07801 0.01436 0.08914 2.32529 A7 2.37092 0.00003 -0.01801 0.00281 -0.01500 2.35592 A8 2.33869 -0.00024 -0.01825 0.00677 -0.00890 2.32979 A9 2.38018 0.00031 0.02265 -0.00741 0.01095 2.39113 A10 2.32592 0.00086 0.01368 0.00601 0.01826 2.34418 A11 1.58363 -0.00089 0.00323 -0.00768 -0.00324 1.58040 A12 1.56323 -0.00002 -0.00223 0.00088 -0.00106 1.56217 A13 2.35889 -0.00019 -0.01869 0.00033 -0.01911 2.33978 A14 2.37683 -0.00044 -0.02358 -0.00019 -0.02201 2.35482 A15 2.35580 0.00050 0.02503 -0.00256 0.01866 2.37446 A16 2.32537 0.00140 0.02565 0.00716 0.03061 2.35597 A17 1.59893 -0.00121 -0.00549 -0.00749 -0.01192 1.58701 A18 1.55042 -0.00005 0.00033 0.00280 0.00325 1.55367 A19 2.42294 -0.00084 -0.03026 -0.00580 -0.03879 2.38415 A20 2.36046 -0.00078 -0.02673 0.00139 -0.02906 2.33140 A21 2.32744 0.00100 0.02980 0.00298 0.03460 2.36204 A22 2.30719 0.00100 0.02329 0.00822 0.03070 2.33788 A23 1.55305 -0.00016 0.00890 -0.00243 0.00732 1.56037 A24 1.59188 -0.00011 0.00105 -0.00343 -0.00275 1.58913 A25 2.41959 -0.00114 -0.03578 -0.00912 -0.04582 2.37377 A26 2.32821 -0.00059 -0.01790 0.00881 -0.01453 2.31368 A27 2.37331 0.00057 0.02469 -0.00734 0.01774 2.39105 A28 2.29441 0.00143 0.03469 0.01177 0.04605 2.34046 A29 1.56593 -0.00027 -0.00005 -0.00130 -0.00075 1.56518 A30 1.57759 0.00017 0.00091 -0.00024 0.00061 1.57820 A31 1.56589 0.00055 -0.00428 0.00469 -0.00051 1.56538 A32 2.32915 -0.00040 -0.00048 0.00841 0.00138 2.33054 A33 1.57192 0.00054 -0.00721 0.00413 -0.00357 1.56834 A34 2.47369 -0.00160 -0.05415 -0.01548 -0.06828 2.40541 A35 2.23745 0.00105 0.06135 0.01152 0.07173 2.30917 A36 2.36458 0.00038 0.02878 -0.00717 0.01676 2.38135 D1 3.12781 -0.00074 -0.02993 0.00805 -0.01600 3.11182 D2 0.06149 -0.00075 -0.00943 -0.00778 -0.01760 0.04390 D3 -0.14997 0.00109 0.09663 0.02452 0.10271 -0.04726 D4 3.06689 0.00107 0.11714 0.00869 0.10111 -3.11518 D5 3.11963 0.00092 0.03640 -0.00141 0.02846 -3.13509 D6 -0.02272 0.00028 -0.00488 0.00532 0.00043 -0.02229 D7 0.18179 -0.00169 -0.09214 -0.03251 -0.11190 0.06989 D8 -2.96056 -0.00233 -0.13342 -0.02579 -0.13993 -3.10049 D9 -3.11616 -0.00082 -0.04329 -0.00072 -0.04402 3.12300 D10 0.02204 -0.00026 0.00477 -0.00504 -0.00024 0.02180 D11 -0.15670 0.00118 0.03404 0.02501 0.07372 -0.08298 D12 2.98149 0.00175 0.08211 0.02070 0.11750 3.09900 D13 -3.11715 0.00039 0.02706 -0.01102 0.02018 -3.09696 D14 -0.06149 0.00075 0.00968 0.00775 0.01773 -0.04376 D15 0.13125 -0.00072 -0.03309 -0.02023 -0.07019 0.06106 D16 -3.09628 -0.00035 -0.05047 -0.00146 -0.07265 3.11426 D17 -0.02206 -0.00011 -0.01061 0.00138 -0.00853 -0.03059 D18 3.10354 0.00088 0.02738 0.00403 0.02887 3.13240 D19 -3.11806 -0.00108 -0.04095 -0.00347 -0.04079 3.12434 D20 0.00754 -0.00010 -0.00296 -0.00082 -0.00339 0.00414 D21 -0.04402 0.00064 0.01579 0.00673 0.01946 -0.02457 D22 -3.10178 -0.00089 -0.02424 -0.00487 -0.02986 -3.13164 D23 3.05003 0.00163 0.04309 0.01247 0.05281 3.10284 D24 -0.00772 0.00010 0.00307 0.00087 0.00350 -0.00423 D25 -3.13169 0.00083 0.03057 -0.00690 0.01893 -3.11276 D26 0.22235 -0.00163 -0.05269 -0.03175 -0.08748 0.13487 D27 -0.06210 0.00079 0.00992 0.00804 0.01811 -0.04399 D28 -2.99124 -0.00167 -0.07334 -0.01681 -0.08830 -3.07954 D29 0.06496 -0.00070 -0.02046 -0.00922 -0.02573 0.03923 D30 3.11832 0.00105 0.03599 0.00347 0.04092 -3.12395 D31 -3.06098 -0.00164 -0.05344 -0.01185 -0.06322 -3.12420 D32 -0.00762 0.00010 0.00301 0.00083 0.00343 -0.00419 D33 -3.11962 -0.00090 -0.03203 0.00123 -0.02912 3.13444 D34 0.04016 -0.00061 -0.01317 -0.01093 -0.02340 0.01676 D35 0.02271 -0.00028 0.00475 -0.00527 -0.00060 0.02211 D36 -3.10070 0.00001 0.02361 -0.01743 0.00512 -3.09558 D37 -0.00335 0.00028 0.01710 0.00275 0.01987 0.01652 D38 -3.05267 -0.00143 -0.03351 -0.01199 -0.04909 -3.10176 D39 3.05707 0.00162 0.04759 0.01388 0.06547 3.12254 D40 0.00775 -0.00010 -0.00302 -0.00087 -0.00350 0.00425 D41 3.11623 0.00077 0.03319 0.00132 0.04189 -3.12506 D42 -0.03970 0.00050 0.01990 0.01049 0.03452 -0.00518 D43 -0.02235 0.00027 -0.00482 0.00519 0.00034 -0.02201 D44 3.10491 0.00000 -0.01811 0.01436 -0.00704 3.09788 D45 3.12683 -0.00061 -0.02816 0.00743 -0.02727 3.09956 D46 -0.23485 0.00177 0.04715 0.03662 0.08123 -0.15362 D47 0.06100 -0.00073 -0.00975 -0.00753 -0.01755 0.04345 D48 2.98251 0.00165 0.06555 0.02165 0.09095 3.07346 Item Value Threshold Converged? Maximum Force 0.010339 0.000015 NO RMS Force 0.001708 0.000010 NO Maximum Displacement 0.153587 0.000060 NO RMS Displacement 0.026959 0.000040 NO Predicted change in Energy=-2.362763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.152726 -0.570348 0.764160 2 1 0 2.314659 -0.607452 0.987722 3 1 0 2.293543 2.787375 1.686568 4 1 0 -1.160468 2.812575 1.458838 5 5 0 0.494084 0.874073 2.453072 6 5 0 1.461859 1.936563 1.466130 7 5 0 -0.307652 1.962802 1.338249 8 5 0 1.446142 0.224165 1.123118 9 5 0 -0.278762 0.231850 1.002362 10 5 0 0.648135 1.362265 0.020177 11 1 0 0.790377 1.588722 -1.169910 12 1 0 0.376628 0.625722 3.643487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.474782 0.000000 3 H 4.899174 3.466076 0.000000 4 H 3.453521 4.898474 3.461602 0.000000 5 B 2.766000 2.767067 2.736112 2.735660 0.000000 6 B 3.689637 2.725465 1.210030 2.764788 1.743425 7 B 2.731405 3.688576 2.750902 1.209939 1.752410 8 B 2.741207 1.210058 2.757827 3.688766 1.759993 9 B 1.209989 2.725889 3.689932 2.765126 1.764738 10 B 2.744376 2.755582 2.741381 2.728405 2.486170 11 H 3.489678 3.435403 3.443217 3.494843 3.704660 12 H 3.472756 3.511377 3.489533 3.452200 1.221705 6 7 8 9 10 6 B 0.000000 7 B 1.774320 0.000000 8 B 1.746486 2.478898 0.000000 9 B 2.480099 1.763477 1.729143 0.000000 10 B 1.755775 1.735364 1.774420 1.761154 0.000000 11 H 2.742369 2.763416 2.747730 2.775414 1.219763 12 H 2.763497 2.751390 2.767195 2.749585 3.707370 11 12 11 H 0.000000 12 H 4.926190 0.000000 Symmetry turned off by external request. Stoichiometry B6H6(2-) Framework group C1[X(B6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5014049 5.4834582 5.4776175 Standard basis: 3-21G (6D, 7F) 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 149.0767755406 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 66 RedAO= T EigKep= 1.26D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_Borane1_OPT_3_21G.chk" B after Tr= 0.007602 -0.014563 -0.033321 Rot= 0.999997 -0.001830 0.001671 0.000358 Ang= -0.29 deg. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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=3366266. 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) = -151.799642342 A.U. after 13 cycles NFock= 13 Conv=0.40D-09 -V/T= 2.0068 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 0.000538782 -0.001683725 0.000748471 2 1 0.000064906 -0.000946132 0.000746787 3 1 0.001309859 -0.000512419 0.000106517 4 1 -0.000705215 0.000155881 0.000086164 5 5 -0.003522906 -0.002739766 0.002180664 6 5 -0.003513247 0.002496000 -0.000549149 7 5 0.002138455 -0.000307019 0.001258996 8 5 0.003009909 0.001059268 -0.002164551 9 5 -0.003659673 0.004067948 -0.001070489 10 5 0.005309712 -0.002415563 -0.000597485 11 1 -0.002436224 -0.000447898 0.003210022 12 1 0.001465641 0.001273425 -0.003955946 ------------------------------------------------------------------- Cartesian Forces: Max 0.005309712 RMS 0.002196329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004254388 RMS 0.000725235 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -2.50D-03 DEPred=-2.36D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 2.4000D+00 1.3197D+00 Trust test= 1.06D+00 RLast= 4.40D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01412 0.02579 0.02983 0.03254 0.03489 Eigenvalues --- 0.03596 0.03861 0.04187 0.04864 0.05383 Eigenvalues --- 0.05461 0.06473 0.08983 0.09559 0.09882 Eigenvalues --- 0.13310 0.15891 0.15891 0.15891 0.15950 Eigenvalues --- 0.17370 0.17758 0.18404 0.20405 0.21576 Eigenvalues --- 0.22888 0.24959 0.25534 0.27534 0.37123 RFO step: Lambda=-3.65823023D-04 EMin= 1.41201695D-02 Quartic linear search produced a step of 0.22595. Iteration 1 RMS(Cart)= 0.00627949 RMS(Int)= 0.00065825 Iteration 2 RMS(Cart)= 0.00007750 RMS(Int)= 0.00065331 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00065331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28655 0.00058 -0.00202 0.00612 0.00410 2.29065 R2 2.28668 0.00061 0.00000 0.00349 0.00349 2.29017 R3 2.28662 0.00056 0.00127 0.00133 0.00260 2.28922 R4 2.28645 0.00062 -0.00022 0.00376 0.00354 2.28999 R5 3.29460 0.00028 -0.00042 0.00667 0.00630 3.30090 R6 3.31157 -0.00091 0.00086 -0.00316 -0.00207 3.30951 R7 3.32590 0.00049 -0.00773 0.00327 -0.00433 3.32157 R8 3.33487 -0.00077 -0.00459 -0.00669 -0.01115 3.32372 R9 2.30869 -0.00425 -0.00677 -0.01408 -0.02085 2.28784 R10 3.35298 -0.00069 -0.00040 -0.00587 -0.00662 3.34636 R11 3.30038 0.00051 0.00051 0.00307 0.00359 3.30397 R12 3.31793 -0.00085 -0.00110 -0.00228 -0.00333 3.31461 R13 3.33249 -0.00039 -0.00236 -0.00186 -0.00424 3.32825 R14 3.27936 0.00032 0.00392 0.00567 0.00949 3.28885 R15 3.26761 0.00170 0.00125 0.00910 0.01005 3.27766 R16 3.35317 -0.00120 -0.00187 -0.00990 -0.01172 3.34145 R17 3.32810 -0.00051 0.00123 -0.00448 -0.00313 3.32497 R18 2.30502 -0.00350 -0.00715 -0.00969 -0.01684 2.28818 A1 1.57032 0.00025 0.00144 0.00042 0.00168 1.57200 A2 2.38744 -0.00019 -0.01997 -0.00044 -0.02103 2.36640 A3 1.56697 0.00037 0.00185 0.00098 0.00264 1.56962 A4 2.34925 0.00001 -0.01338 0.00869 -0.00624 2.34301 A5 2.36492 -0.00034 0.01529 -0.00933 0.00520 2.37012 A6 2.32529 -0.00006 0.02014 -0.00014 0.01949 2.34478 A7 2.35592 0.00019 -0.00339 0.00272 -0.00073 2.35519 A8 2.32979 0.00026 -0.00201 0.00867 0.00685 2.33665 A9 2.39113 -0.00055 0.00247 -0.01053 -0.00842 2.38271 A10 2.34418 0.00033 0.00413 0.00204 0.00600 2.35018 A11 1.58040 -0.00046 -0.00073 -0.00349 -0.00411 1.57628 A12 1.56217 0.00030 -0.00024 0.00187 0.00164 1.56381 A13 2.33978 -0.00008 -0.00432 0.00243 -0.00198 2.33780 A14 2.35482 -0.00004 -0.00497 0.00380 -0.00096 2.35386 A15 2.37446 -0.00038 0.00422 -0.00637 -0.00253 2.37193 A16 2.35597 0.00055 0.00692 0.00084 0.00762 2.36360 A17 1.58701 -0.00046 -0.00269 -0.00294 -0.00550 1.58151 A18 1.55367 0.00042 0.00073 0.00266 0.00339 1.55706 A19 2.38415 0.00005 -0.00876 -0.00109 -0.00999 2.37416 A20 2.33140 0.00037 -0.00657 0.00777 0.00082 2.33221 A21 2.36204 0.00022 0.00782 -0.00428 0.00360 2.36564 A22 2.33788 0.00038 0.00694 0.00175 0.00850 2.34638 A23 1.56037 -0.00041 0.00165 -0.00014 0.00161 1.56199 A24 1.58913 -0.00057 -0.00062 -0.00337 -0.00401 1.58512 A25 2.37377 -0.00029 -0.01035 -0.00243 -0.01297 2.36080 A26 2.31368 0.00042 -0.00328 0.01299 0.00911 2.32279 A27 2.39105 -0.00026 0.00401 -0.01179 -0.00786 2.38319 A28 2.34046 0.00061 0.01041 0.00311 0.01340 2.35386 A29 1.56518 -0.00024 -0.00017 0.00120 0.00110 1.56628 A30 1.57820 -0.00015 0.00014 -0.00115 -0.00101 1.57719 A31 1.56538 0.00051 -0.00012 0.00241 0.00213 1.56750 A32 2.33054 0.00009 0.00031 0.00982 0.00925 2.33978 A33 1.56834 0.00051 -0.00081 0.00234 0.00145 1.56979 A34 2.40541 -0.00020 -0.01543 -0.00521 -0.02050 2.38491 A35 2.30917 -0.00031 0.01621 0.00315 0.01923 2.32841 A36 2.38135 -0.00050 0.00379 -0.01076 -0.00796 2.37338 D1 3.11182 0.00013 -0.00361 0.01117 0.00793 3.11975 D2 0.04390 -0.00073 -0.00398 -0.00621 -0.01021 0.03368 D3 -0.04726 0.00028 0.02321 0.00094 0.02213 -0.02512 D4 -3.11518 -0.00057 0.02285 -0.01643 0.00399 -3.11119 D5 -3.13509 0.00001 0.00643 -0.00565 0.00027 -3.13482 D6 -0.02229 0.00047 0.00010 0.00556 0.00564 -0.01665 D7 0.06989 -0.00060 -0.02528 -0.01025 -0.03388 0.03601 D8 -3.10049 -0.00014 -0.03162 0.00095 -0.02851 -3.12901 D9 3.12300 0.00007 -0.00995 0.00821 -0.00186 3.12115 D10 0.02180 -0.00045 -0.00006 -0.00533 -0.00541 0.01639 D11 -0.08298 0.00071 0.01666 0.01405 0.03249 -0.05049 D12 3.09900 0.00019 0.02655 0.00051 0.02894 3.12794 D13 -3.09696 -0.00025 0.00456 -0.01604 -0.01081 -3.10777 D14 -0.04376 0.00073 0.00401 0.00616 0.01018 -0.03358 D15 0.06106 -0.00039 -0.01586 -0.00643 -0.02403 0.03703 D16 3.11426 0.00058 -0.01641 0.01577 -0.00304 3.11122 D17 -0.03059 0.00011 -0.00193 0.00384 0.00198 -0.02861 D18 3.13240 0.00013 0.00652 -0.00029 0.00615 3.13855 D19 3.12434 -0.00008 -0.00922 0.00384 -0.00518 3.11916 D20 0.00414 -0.00006 -0.00077 -0.00029 -0.00101 0.00313 D21 -0.02457 0.00026 0.00440 0.00333 0.00748 -0.01709 D22 -3.13164 -0.00015 -0.00675 0.00003 -0.00667 -3.13831 D23 3.10284 0.00047 0.01193 0.00361 0.01519 3.11803 D24 -0.00423 0.00006 0.00079 0.00031 0.00104 -0.00318 D25 -3.11276 -0.00010 0.00428 -0.01097 -0.00725 -3.12001 D26 0.13487 -0.00100 -0.01977 -0.02303 -0.04350 0.09138 D27 -0.04399 0.00073 0.00409 0.00625 0.01032 -0.03367 D28 -3.07954 -0.00017 -0.01995 -0.00581 -0.02593 -3.10547 D29 0.03923 -0.00035 -0.00581 -0.00588 -0.01153 0.02770 D30 -3.12395 0.00007 0.00925 -0.00414 0.00524 -3.11871 D31 -3.12420 -0.00036 -0.01428 -0.00144 -0.01574 -3.13993 D32 -0.00419 0.00006 0.00078 0.00030 0.00103 -0.00316 D33 3.13444 -0.00001 -0.00658 0.00600 -0.00033 3.13411 D34 0.01676 -0.00022 -0.00529 -0.00687 -0.01169 0.00507 D35 0.02211 -0.00046 -0.00014 -0.00543 -0.00555 0.01655 D36 -3.09558 -0.00067 0.00116 -0.01830 -0.01691 -3.11249 D37 0.01652 -0.00002 0.00449 -0.00168 0.00262 0.01914 D38 -3.10176 -0.00049 -0.01109 -0.00413 -0.01557 -3.11733 D39 3.12254 0.00040 0.01479 0.00213 0.01714 3.13967 D40 0.00425 -0.00007 -0.00079 -0.00032 -0.00105 0.00320 D41 -3.12506 -0.00002 0.00947 -0.00737 0.00279 -3.12227 D42 -0.00518 0.00017 0.00780 0.00413 0.01264 0.00747 D43 -0.02201 0.00046 0.00008 0.00544 0.00552 -0.01649 D44 3.09788 0.00065 -0.00159 0.01694 0.01537 3.11324 D45 3.09956 0.00016 -0.00616 0.01500 0.00854 3.10810 D46 -0.15362 0.00117 0.01835 0.03000 0.04795 -0.10568 D47 0.04345 -0.00071 -0.00397 -0.00600 -0.01002 0.03344 D48 3.07346 0.00030 0.02055 0.00901 0.02939 3.10285 Item Value Threshold Converged? Maximum Force 0.004254 0.000015 NO RMS Force 0.000725 0.000010 NO Maximum Displacement 0.025674 0.000060 NO RMS Displacement 0.006297 0.000040 NO Predicted change in Energy=-2.804288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.152900 -0.575698 0.767897 2 1 0 2.318827 -0.609593 0.997683 3 1 0 2.296964 2.783362 1.694547 4 1 0 -1.160617 2.813729 1.462373 5 5 0 0.489044 0.866375 2.446058 6 5 0 1.459601 1.938282 1.466156 7 5 0 -0.306295 1.963540 1.336658 8 5 0 1.448193 0.224475 1.120346 9 5 0 -0.281798 0.235660 0.996399 10 5 0 0.656077 1.358432 0.018850 11 1 0 0.777433 1.592786 -1.162893 12 1 0 0.381289 0.636962 3.629901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.479488 0.000000 3 H 4.903420 3.463848 0.000000 4 H 3.459851 4.903223 3.465500 0.000000 5 B 2.755319 2.761228 2.740106 2.735179 0.000000 6 B 3.692265 2.729359 1.211404 2.762600 1.746760 7 B 2.736413 3.691502 2.752662 1.211813 1.751315 8 B 2.744118 1.211907 2.756451 3.691491 1.757702 9 B 1.212160 2.734539 3.691640 2.763312 1.758838 10 B 2.752150 2.756079 2.744247 2.738983 2.482208 11 H 3.486611 3.448834 3.448392 3.484072 3.692610 12 H 3.466317 3.498075 3.467339 3.437145 1.210672 6 7 8 9 10 6 B 0.000000 7 B 1.770818 0.000000 8 B 1.748384 2.479792 0.000000 9 B 2.480335 1.761234 1.734462 0.000000 10 B 1.754016 1.740384 1.768219 1.759497 0.000000 11 H 2.737996 2.749488 2.745063 2.761576 1.210853 12 H 2.745538 2.737069 2.757952 2.745189 3.692657 11 12 11 H 0.000000 12 H 4.903204 0.000000 Symmetry turned off by external request. Stoichiometry B6H6(2-) Framework group C1[X(B6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4969732 5.4928872 5.4911402 Standard basis: 3-21G (6D, 7F) 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 149.1662335870 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 66 RedAO= T EigKep= 1.26D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_Borane1_OPT_3_21G.chk" B after Tr= 0.002886 0.001520 -0.007443 Rot= 1.000000 -0.000462 0.000740 0.000187 Ang= -0.10 deg. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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=3366266. 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) = -151.800013557 A.U. after 12 cycles NFock= 12 Conv=0.52D-09 -V/T= 2.0067 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 0.001020667 -0.000687586 0.000180499 2 1 -0.000590335 -0.000426804 0.000364347 3 1 0.000684298 -0.000670865 -0.000084440 4 1 -0.000137044 -0.000325356 -0.000399242 5 5 -0.001592143 -0.000264107 -0.000488385 6 5 -0.003168023 0.001920089 -0.000268735 7 5 0.002007200 -0.000059124 0.001261254 8 5 0.003161218 0.000523505 -0.001211935 9 5 -0.003750199 0.002360258 -0.000565767 10 5 0.002881203 -0.001782485 0.001291436 11 1 -0.001191065 -0.000112795 -0.000326966 12 1 0.000674225 -0.000474727 0.000247934 ------------------------------------------------------------------- Cartesian Forces: Max 0.003750199 RMS 0.001422036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001321307 RMS 0.000338695 Search for a local minimum. Step number 8 out of a maximum of 100 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 6 7 8 DE= -3.71D-04 DEPred=-2.80D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 2.4000D+00 4.0144D-01 Trust test= 1.32D+00 RLast= 1.34D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01173 0.02582 0.02921 0.03053 0.03445 Eigenvalues --- 0.03577 0.03864 0.04069 0.04816 0.05344 Eigenvalues --- 0.05472 0.06277 0.08641 0.09478 0.09755 Eigenvalues --- 0.13339 0.15891 0.15891 0.15892 0.16006 Eigenvalues --- 0.17368 0.17551 0.18484 0.19960 0.21596 Eigenvalues --- 0.22856 0.25388 0.25580 0.31618 0.37145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.73734727D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54315 -0.54315 Iteration 1 RMS(Cart)= 0.00473742 RMS(Int)= 0.00016991 Iteration 2 RMS(Cart)= 0.00004960 RMS(Int)= 0.00015937 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29065 -0.00031 0.00223 -0.00441 -0.00218 2.28847 R2 2.29017 -0.00017 0.00190 -0.00218 -0.00028 2.28989 R3 2.28922 -0.00001 0.00141 -0.00002 0.00139 2.29061 R4 2.28999 -0.00017 0.00192 -0.00232 -0.00040 2.28960 R5 3.30090 0.00011 0.00342 0.00365 0.00707 3.30797 R6 3.30951 -0.00041 -0.00112 0.00019 -0.00089 3.30861 R7 3.32157 0.00044 -0.00235 -0.00015 -0.00249 3.31908 R8 3.32372 -0.00005 -0.00606 -0.00249 -0.00856 3.31516 R9 2.28784 0.00027 -0.01132 0.00445 -0.00688 2.28096 R10 3.34636 -0.00103 -0.00359 -0.00600 -0.00960 3.33677 R11 3.30397 0.00031 0.00195 0.00181 0.00370 3.30767 R12 3.31461 -0.00040 -0.00181 -0.00031 -0.00205 3.31255 R13 3.32825 -0.00039 -0.00230 -0.00254 -0.00491 3.32334 R14 3.28885 0.00016 0.00515 0.00479 0.00987 3.29872 R15 3.27766 0.00132 0.00546 0.00744 0.01290 3.29056 R16 3.34145 -0.00056 -0.00637 -0.00665 -0.01301 3.32844 R17 3.32497 -0.00029 -0.00170 -0.00368 -0.00528 3.31969 R18 2.28818 0.00018 -0.00914 0.00263 -0.00651 2.28167 A1 1.57200 -0.00001 0.00091 -0.00029 0.00058 1.57258 A2 2.36640 0.00011 -0.01142 -0.00004 -0.01149 2.35491 A3 1.56962 0.00006 0.00144 0.00020 0.00160 1.57122 A4 2.34301 0.00029 -0.00339 0.00701 0.00331 2.34632 A5 2.37012 -0.00034 0.00283 -0.00711 -0.00450 2.36561 A6 2.34478 -0.00010 0.01059 0.00031 0.01092 2.35570 A7 2.35519 0.00003 -0.00040 0.00119 0.00065 2.35584 A8 2.33665 0.00020 0.00372 0.00551 0.00914 2.34579 A9 2.38271 -0.00049 -0.00457 -0.00698 -0.01148 2.37123 A10 2.35018 0.00010 0.00326 0.00123 0.00431 2.35449 A11 1.57628 -0.00009 -0.00223 -0.00171 -0.00397 1.57231 A12 1.56381 0.00029 0.00089 0.00147 0.00236 1.56617 A13 2.33780 -0.00002 -0.00108 0.00324 0.00209 2.33989 A14 2.35386 -0.00001 -0.00052 0.00200 0.00144 2.35530 A15 2.37193 -0.00041 -0.00137 -0.00445 -0.00580 2.36613 A16 2.36360 0.00013 0.00414 -0.00086 0.00330 2.36689 A17 1.58151 -0.00010 -0.00299 -0.00221 -0.00520 1.57631 A18 1.55706 0.00042 0.00184 0.00258 0.00443 1.56149 A19 2.37416 0.00001 -0.00543 -0.00217 -0.00758 2.36657 A20 2.33221 0.00046 0.00044 0.00670 0.00714 2.33936 A21 2.36564 0.00004 0.00195 -0.00385 -0.00202 2.36362 A22 2.34638 0.00014 0.00461 0.00121 0.00575 2.35213 A23 1.56199 -0.00014 0.00088 0.00135 0.00221 1.56419 A24 1.58512 -0.00050 -0.00218 -0.00279 -0.00497 1.58015 A25 2.36080 -0.00006 -0.00704 -0.00072 -0.00796 2.35284 A26 2.32279 0.00045 0.00495 0.00938 0.01428 2.33707 A27 2.38319 -0.00024 -0.00427 -0.00812 -0.01247 2.37072 A28 2.35386 0.00019 0.00728 0.00070 0.00773 2.36158 A29 1.56628 -0.00007 0.00060 0.00116 0.00172 1.56799 A30 1.57719 -0.00021 -0.00055 -0.00126 -0.00181 1.57538 A31 1.56750 0.00021 0.00115 0.00125 0.00233 1.56983 A32 2.33978 0.00025 0.00502 0.00658 0.01128 2.35106 A33 1.56979 0.00019 0.00079 0.00080 0.00157 1.57136 A34 2.38491 0.00006 -0.01113 -0.00403 -0.01516 2.36975 A35 2.32841 -0.00025 0.01045 0.00332 0.01367 2.34207 A36 2.37338 -0.00042 -0.00433 -0.00703 -0.01185 2.36153 D1 3.11975 0.00013 0.00431 0.00668 0.01084 3.13059 D2 0.03368 -0.00063 -0.00555 -0.00633 -0.01188 0.02180 D3 -0.02512 0.00015 0.01202 0.00051 0.01230 -0.01283 D4 -3.11119 -0.00060 0.00217 -0.01251 -0.01042 -3.12161 D5 -3.13482 -0.00006 0.00015 -0.00317 -0.00295 -3.13777 D6 -0.01665 0.00037 0.00306 0.00401 0.00705 -0.00961 D7 0.03601 -0.00029 -0.01840 -0.00642 -0.02477 0.01125 D8 -3.12901 0.00014 -0.01549 0.00076 -0.01477 3.13941 D9 3.12115 0.00017 -0.00101 0.00701 0.00593 3.12708 D10 0.01639 -0.00036 -0.00294 -0.00389 -0.00687 0.00952 D11 -0.05049 0.00042 0.01765 0.01078 0.02840 -0.02208 D12 3.12794 -0.00011 0.01572 -0.00012 0.01561 -3.13964 D13 -3.10777 -0.00020 -0.00587 -0.01078 -0.01640 -3.12417 D14 -0.03358 0.00062 0.00553 0.00628 0.01182 -0.02176 D15 0.03703 -0.00023 -0.01305 -0.00473 -0.01779 0.01924 D16 3.11122 0.00060 -0.00165 0.01233 0.01043 3.12166 D17 -0.02861 0.00015 0.00107 0.00449 0.00560 -0.02301 D18 3.13855 -0.00001 0.00334 -0.00033 0.00310 -3.14153 D19 3.11916 0.00011 -0.00281 0.00423 0.00136 3.12052 D20 0.00313 -0.00005 -0.00055 -0.00059 -0.00114 0.00199 D21 -0.01709 0.00015 0.00406 0.00284 0.00694 -0.01015 D22 -3.13831 0.00001 -0.00362 0.00026 -0.00332 3.14156 D23 3.11803 0.00020 0.00825 0.00319 0.01143 3.12946 D24 -0.00318 0.00006 0.00057 0.00061 0.00117 -0.00201 D25 -3.12001 -0.00012 -0.00394 -0.00663 -0.01059 -3.13060 D26 0.09138 -0.00067 -0.02363 -0.01739 -0.04150 0.04988 D27 -0.03367 0.00062 0.00560 0.00632 0.01190 -0.02177 D28 -3.10547 0.00007 -0.01408 -0.00444 -0.01901 -3.12448 D29 0.02770 -0.00023 -0.00626 -0.00508 -0.01149 0.01621 D30 -3.11871 -0.00012 0.00284 -0.00448 -0.00156 -3.12028 D31 -3.13993 -0.00005 -0.00855 0.00001 -0.00877 3.13449 D32 -0.00316 0.00006 0.00056 0.00060 0.00116 -0.00200 D33 3.13411 0.00008 -0.00018 0.00351 0.00327 3.13738 D34 0.00507 -0.00007 -0.00635 -0.00379 -0.00991 -0.00484 D35 0.01655 -0.00036 -0.00302 -0.00396 -0.00697 0.00958 D36 -3.11249 -0.00051 -0.00919 -0.01125 -0.02015 -3.13264 D37 0.01914 -0.00010 0.00142 -0.00278 -0.00148 0.01767 D38 -3.11733 -0.00022 -0.00846 -0.00350 -0.01187 -3.12920 D39 3.13967 0.00006 0.00931 0.00011 0.00922 -3.13429 D40 0.00320 -0.00006 -0.00057 -0.00062 -0.00118 0.00202 D41 -3.12227 -0.00014 0.00152 -0.00654 -0.00518 -3.12745 D42 0.00747 0.00000 0.00687 0.00027 0.00728 0.01475 D43 -0.01649 0.00036 0.00300 0.00394 0.00694 -0.00955 D44 3.11324 0.00051 0.00835 0.01075 0.01941 3.13265 D45 3.10810 0.00019 0.00464 0.01063 0.01569 3.12379 D46 -0.10568 0.00081 0.02604 0.02274 0.04858 -0.05709 D47 0.03344 -0.00062 -0.00544 -0.00621 -0.01171 0.02173 D48 3.10285 0.00000 0.01596 0.00590 0.02118 3.12402 Item Value Threshold Converged? Maximum Force 0.001321 0.000015 NO RMS Force 0.000339 0.000010 NO Maximum Displacement 0.022644 0.000060 NO RMS Displacement 0.004743 0.000040 NO Predicted change in Energy=-1.292788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.147492 -0.578581 0.768581 2 1 0 2.317449 -0.611286 1.005298 3 1 0 2.300789 2.781005 1.699618 4 1 0 -1.160760 2.815176 1.461183 5 5 0 0.484455 0.861877 2.442001 6 5 0 1.456180 1.943262 1.467004 7 5 0 -0.304588 1.966965 1.336724 8 5 0 1.450680 0.227785 1.119422 9 5 0 -0.285934 0.242401 0.992742 10 5 0 0.662770 1.354865 0.018885 11 1 0 0.765450 1.589806 -1.160984 12 1 0 0.386820 0.635038 3.623501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.473171 0.000000 3 H 4.903497 3.462657 0.000000 4 H 3.463735 4.903714 3.469919 0.000000 5 B 2.745633 2.755756 2.744677 2.735711 0.000000 6 B 3.691422 2.735082 1.212141 2.758376 1.750504 7 B 2.741000 3.692195 2.753605 1.211602 1.750842 8 B 2.742956 1.211756 2.752861 3.692019 1.756382 9 B 1.211009 2.739807 3.692603 2.757522 1.754309 10 B 2.752690 2.752585 2.746242 2.745539 2.479178 11 H 3.476272 3.456339 3.458217 3.476718 3.686507 12 H 3.460860 3.483625 3.459736 3.438549 1.207034 6 7 8 9 10 6 B 0.000000 7 B 1.765740 0.000000 8 B 1.750344 2.480511 0.000000 9 B 2.480487 1.758634 1.741289 0.000000 10 B 1.752929 1.745608 1.761333 1.756705 0.000000 11 H 2.740138 2.743314 2.743153 2.749444 1.207407 12 H 2.739609 2.735219 2.751012 2.743656 3.686129 11 12 11 H 0.000000 12 H 4.893489 0.000000 Symmetry turned off by external request. Stoichiometry B6H6(2-) Framework group C1[X(B6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5010708 5.4993201 5.4939608 Standard basis: 3-21G (6D, 7F) 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 149.2296873957 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 66 RedAO= T EigKep= 1.26D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_Borane1_OPT_3_21G.chk" B after Tr= 0.001980 0.003752 -0.004066 Rot= 1.000000 -0.000265 0.000620 0.000155 Ang= -0.08 deg. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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=3366266. 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) = -151.800191219 A.U. after 12 cycles NFock= 12 Conv=0.39D-09 -V/T= 2.0067 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 0.000325796 -0.000506805 -0.000322167 2 1 -0.000452474 -0.000300358 0.000122271 3 1 0.000129437 -0.000552475 -0.000135580 4 1 -0.000070708 -0.000131957 -0.000554336 5 5 -0.000000994 0.000591868 -0.001176252 6 5 -0.002237750 0.001124984 -0.000040531 7 5 0.001667609 -0.000225572 0.001005220 8 5 0.002074452 0.000424386 -0.000346966 9 5 -0.002277376 0.001372088 0.000053457 10 5 0.001016295 -0.001143757 0.001358859 11 1 -0.000314288 0.000248478 -0.001701733 12 1 0.000140001 -0.000900881 0.001737758 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277376 RMS 0.001000949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001858978 RMS 0.000338302 Search for a local minimum. Step number 9 out of a maximum of 100 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 7 8 9 DE= -1.78D-04 DEPred=-1.29D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.4000D+00 3.4814D-01 Trust test= 1.37D+00 RLast= 1.16D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00944 0.02491 0.02597 0.03024 0.03438 Eigenvalues --- 0.03562 0.03840 0.03934 0.04855 0.05310 Eigenvalues --- 0.05480 0.06240 0.08276 0.09426 0.09794 Eigenvalues --- 0.13334 0.15891 0.15891 0.15893 0.16040 Eigenvalues --- 0.17349 0.17515 0.18482 0.20002 0.21618 Eigenvalues --- 0.22833 0.25404 0.25804 0.36473 0.38886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.93289203D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.37846 -2.03313 0.65467 Iteration 1 RMS(Cart)= 0.00508279 RMS(Int)= 0.00013297 Iteration 2 RMS(Cart)= 0.00004411 RMS(Int)= 0.00012295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28847 0.00017 -0.00569 0.00849 0.00280 2.29128 R2 2.28989 -0.00013 -0.00268 0.00296 0.00028 2.29017 R3 2.29061 -0.00032 0.00022 -0.00174 -0.00153 2.28909 R4 2.28960 -0.00010 -0.00287 0.00342 0.00055 2.29015 R5 3.30797 -0.00006 0.00563 -0.00006 0.00553 3.31351 R6 3.30861 0.00002 0.00012 0.00183 0.00188 3.31050 R7 3.31908 0.00020 -0.00060 -0.00222 -0.00284 3.31624 R8 3.31516 0.00035 -0.00450 0.00097 -0.00354 3.31162 R9 2.28096 0.00186 0.00417 0.00105 0.00522 2.28618 R10 3.33677 -0.00098 -0.00889 -0.00408 -0.01290 3.32387 R11 3.30767 0.00011 0.00276 0.00012 0.00289 3.31056 R12 3.31255 -0.00004 -0.00065 0.00028 -0.00040 3.31216 R13 3.32334 -0.00029 -0.00400 -0.00180 -0.00577 3.31757 R14 3.29872 0.00006 0.00740 0.00214 0.00952 3.30824 R15 3.29056 0.00082 0.01120 0.00325 0.01452 3.30508 R16 3.32844 -0.00001 -0.01027 -0.00143 -0.01174 3.31670 R17 3.31969 -0.00003 -0.00522 -0.00042 -0.00564 3.31405 R18 2.28167 0.00168 0.00204 0.00339 0.00543 2.28710 A1 1.57258 -0.00014 -0.00030 -0.00054 -0.00083 1.57175 A2 2.35491 0.00020 -0.00207 -0.00025 -0.00231 2.35260 A3 1.57122 -0.00011 0.00048 -0.00035 0.00018 1.57140 A4 2.34632 0.00033 0.00866 0.00096 0.00985 2.35618 A5 2.36561 -0.00021 -0.00962 -0.00059 -0.01001 2.35560 A6 2.35570 -0.00006 0.00229 0.00080 0.00311 2.35881 A7 2.35584 -0.00008 0.00138 -0.00037 0.00094 2.35678 A8 2.34579 0.00008 0.00812 0.00082 0.00890 2.35469 A9 2.37123 -0.00030 -0.01032 -0.00154 -0.01181 2.35941 A10 2.35449 -0.00006 0.00202 0.00000 0.00190 2.35640 A11 1.57231 0.00016 -0.00278 0.00051 -0.00234 1.56997 A12 1.56617 0.00022 0.00218 0.00072 0.00291 1.56908 A13 2.33989 0.00005 0.00418 0.00273 0.00693 2.34682 A14 2.35530 -0.00002 0.00261 -0.00033 0.00221 2.35751 A15 2.36613 -0.00030 -0.00634 -0.00107 -0.00739 2.35875 A16 2.36689 -0.00016 -0.00045 -0.00210 -0.00259 2.36430 A17 1.57631 0.00011 -0.00356 -0.00062 -0.00426 1.57206 A18 1.56149 0.00033 0.00388 0.00148 0.00536 1.56684 A19 2.36657 -0.00006 -0.00391 -0.00208 -0.00612 2.36046 A20 2.33936 0.00036 0.00931 0.00230 0.01168 2.35104 A21 2.36362 -0.00003 -0.00513 -0.00098 -0.00611 2.35751 A22 2.35213 0.00000 0.00237 0.00049 0.00280 2.35493 A23 1.56419 0.00007 0.00199 0.00167 0.00358 1.56778 A24 1.58015 -0.00034 -0.00422 -0.00130 -0.00552 1.57463 A25 2.35284 0.00008 -0.00248 0.00081 -0.00184 2.35099 A26 2.33707 0.00032 0.01373 0.00211 0.01597 2.35304 A27 2.37072 -0.00011 -0.01205 -0.00120 -0.01324 2.35748 A28 2.36158 -0.00009 0.00188 -0.00102 0.00061 2.36219 A29 1.56799 0.00003 0.00165 0.00041 0.00197 1.56996 A30 1.57538 -0.00021 -0.00184 -0.00090 -0.00274 1.57264 A31 1.56983 -0.00003 0.00182 -0.00023 0.00160 1.57143 A32 2.35106 0.00024 0.00949 0.00028 0.00986 2.36092 A33 1.57136 -0.00006 0.00121 -0.00068 0.00058 1.57194 A34 2.36975 0.00014 -0.00748 -0.00231 -0.00987 2.35988 A35 2.34207 -0.00007 0.00625 0.00298 0.00924 2.35131 A36 2.36153 -0.00020 -0.01112 0.00020 -0.01078 2.35075 D1 3.13059 0.00003 0.00975 0.00061 0.01033 3.14092 D2 0.02180 -0.00045 -0.00969 -0.00360 -0.01326 0.00854 D3 -0.01283 0.00009 0.00246 0.00236 0.00503 -0.00779 D4 -3.12161 -0.00040 -0.01697 -0.00185 -0.01856 -3.14017 D5 -3.13777 -0.00004 -0.00425 0.00018 -0.00413 3.14129 D6 -0.00961 0.00021 0.00602 0.00109 0.00709 -0.00252 D7 0.01125 -0.00007 -0.01196 -0.00148 -0.01383 -0.00258 D8 3.13941 0.00018 -0.00169 -0.00057 -0.00261 3.13679 D9 3.12708 0.00013 0.00939 0.00190 0.01127 3.13834 D10 0.00952 -0.00021 -0.00593 -0.00107 -0.00701 0.00251 D11 -0.02208 0.00016 0.01788 0.00360 0.02111 -0.00097 D12 -3.13964 -0.00018 0.00257 0.00063 0.00283 -3.13680 D13 -3.12417 -0.00007 -0.01553 -0.00139 -0.01717 -3.14134 D14 -0.02176 0.00045 0.00963 0.00359 0.01322 -0.00853 D15 0.01924 -0.00012 -0.00879 -0.00314 -0.01183 0.00741 D16 3.12166 0.00039 0.01637 0.00184 0.01856 3.14022 D17 -0.02301 0.00016 0.00643 0.00366 0.01017 -0.01284 D18 -3.14153 -0.00007 0.00025 -0.00004 0.00019 -3.14134 D19 3.12052 0.00019 0.00526 0.00325 0.00860 3.12911 D20 0.00199 -0.00004 -0.00091 -0.00045 -0.00138 0.00061 D21 -0.01015 0.00007 0.00467 0.00140 0.00615 -0.00400 D22 3.14156 0.00007 -0.00021 0.00003 -0.00022 3.14134 D23 3.12946 0.00004 0.00581 0.00183 0.00777 3.13723 D24 -0.00201 0.00004 0.00093 0.00045 0.00140 -0.00061 D25 -3.13060 -0.00004 -0.00985 -0.00060 -0.01031 -3.14091 D26 0.04988 -0.00036 -0.02872 -0.00703 -0.03576 0.01412 D27 -0.02177 0.00045 0.00964 0.00359 0.01324 -0.00853 D28 -3.12448 0.00012 -0.00923 -0.00284 -0.01221 -3.13669 D29 0.01621 -0.00012 -0.00829 -0.00256 -0.01072 0.00550 D30 -3.12028 -0.00020 -0.00558 -0.00331 -0.00882 -3.12910 D31 3.13449 0.00012 -0.00179 0.00120 -0.00050 3.13399 D32 -0.00200 0.00004 0.00092 0.00045 0.00139 -0.00061 D33 3.13738 0.00005 0.00472 -0.00008 0.00448 -3.14132 D34 -0.00484 0.00004 -0.00600 0.00118 -0.00504 -0.00989 D35 0.00958 -0.00021 -0.00598 -0.00109 -0.00706 0.00252 D36 -3.13264 -0.00023 -0.01670 0.00018 -0.01659 3.13396 D37 0.01767 -0.00013 -0.00375 -0.00269 -0.00625 0.01142 D38 -3.12920 -0.00005 -0.00617 -0.00190 -0.00800 -3.13720 D39 -3.13429 -0.00012 0.00149 -0.00125 0.00034 -3.13395 D40 0.00202 -0.00004 -0.00094 -0.00046 -0.00141 0.00061 D41 -3.12745 -0.00012 -0.00897 -0.00179 -0.01092 -3.13838 D42 0.01475 -0.00011 0.00176 -0.00302 -0.00147 0.01328 D43 -0.00955 0.00021 0.00596 0.00107 0.00703 -0.00252 D44 3.13265 0.00022 0.01670 -0.00015 0.01649 -3.13404 D45 3.12379 0.00008 0.01604 0.00151 0.01745 3.14125 D46 -0.05709 0.00043 0.03558 0.00801 0.04345 -0.01365 D47 0.02173 -0.00045 -0.00959 -0.00359 -0.01319 0.00854 D48 3.12402 -0.00010 0.00995 0.00291 0.01281 3.13683 Item Value Threshold Converged? Maximum Force 0.001859 0.000015 NO RMS Force 0.000338 0.000010 NO Maximum Displacement 0.021963 0.000060 NO RMS Displacement 0.005085 0.000040 NO Predicted change in Energy=-4.624893D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.143020 -0.581391 0.765157 2 1 0 2.313608 -0.613645 1.011225 3 1 0 2.302260 2.780538 1.701584 4 1 0 -1.161035 2.818600 1.455253 5 5 0 0.482763 0.859789 2.441540 6 5 0 1.451733 1.950115 1.468498 7 5 0 -0.302241 1.971534 1.338485 8 5 0 1.453526 0.233103 1.120750 9 5 0 -0.290597 0.250566 0.991786 10 5 0 0.667813 1.351463 0.019668 11 1 0 0.756547 1.584225 -1.164701 12 1 0 0.394461 0.623416 3.624729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.465525 0.000000 3 H 4.904020 3.463698 0.000000 4 H 3.469365 4.904142 3.472253 0.000000 5 B 2.744162 2.751145 2.747250 2.740762 0.000000 6 B 3.692689 2.743135 1.211333 2.753362 1.753433 7 B 2.748279 3.692277 2.751319 1.211893 1.751839 8 B 2.744430 1.211907 2.747207 3.692238 1.754880 9 B 1.212492 2.743924 3.691542 2.750866 1.752435 10 B 2.751507 2.748359 2.746364 2.749196 2.478195 11 H 3.467362 3.462619 3.469292 3.473466 3.688461 12 H 3.463027 3.470424 3.462854 3.456158 1.209795 6 7 8 9 10 6 B 0.000000 7 B 1.758916 0.000000 8 B 1.751874 2.480376 0.000000 9 B 2.480209 1.755581 1.748972 0.000000 10 B 1.752719 1.750648 1.755122 1.753720 0.000000 11 H 2.747890 2.745356 2.744922 2.743281 1.210282 12 H 2.743590 2.744035 2.746611 2.746036 3.687985 11 12 11 H 0.000000 12 H 4.898255 0.000000 Symmetry turned off by external request. Stoichiometry B6H6(2-) Framework group C1[X(B6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5017904 5.4996649 5.4946199 Standard basis: 3-21G (6D, 7F) 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 149.2307972403 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 66 RedAO= T EigKep= 1.26D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_Borane1_OPT_3_21G.chk" B after Tr= 0.001280 0.004504 -0.000209 Rot= 1.000000 -0.000058 0.000366 0.000073 Ang= -0.04 deg. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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=3366266. 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) = -151.800296833 A.U. after 12 cycles NFock= 12 Conv=0.86D-10 -V/T= 2.0067 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 0.000348782 0.000368403 -0.000231688 2 1 -0.000256722 0.000044412 0.000072390 3 1 0.000013032 -0.000018078 -0.000006224 4 1 0.000185373 -0.000093170 -0.000421675 5 5 0.000681918 0.000177962 -0.000153239 6 5 -0.000993388 0.000235560 -0.000004606 7 5 0.000484888 -0.000048315 0.000639461 8 5 0.000789391 -0.000065886 0.000024252 9 5 -0.001151671 -0.000224170 0.000284727 10 5 -0.000094454 -0.000397382 -0.000413644 11 1 0.000130610 0.000293689 -0.000431393 12 1 -0.000137760 -0.000273025 0.000641639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151671 RMS 0.000409360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000690925 RMS 0.000150948 Search for a local minimum. Step number 10 out of a maximum of 100 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 7 8 9 10 DE= -1.06D-04 DEPred=-4.62D-05 R= 2.28D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 2.4000D+00 3.0965D-01 Trust test= 2.28D+00 RLast= 1.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00953 0.02107 0.02593 0.03037 0.03442 Eigenvalues --- 0.03551 0.03833 0.03908 0.04991 0.05272 Eigenvalues --- 0.05483 0.06312 0.07849 0.09387 0.09859 Eigenvalues --- 0.13329 0.15891 0.15891 0.15893 0.16162 Eigenvalues --- 0.17283 0.17686 0.18464 0.20168 0.21618 Eigenvalues --- 0.22921 0.25340 0.25765 0.30302 0.37134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-6.00016823D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12922 0.13139 -0.48158 0.22097 Iteration 1 RMS(Cart)= 0.00173248 RMS(Int)= 0.00005283 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00005268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29128 -0.00045 -0.00111 -0.00116 -0.00227 2.28900 R2 2.29017 -0.00022 -0.00081 -0.00024 -0.00105 2.28912 R3 2.28909 0.00000 -0.00041 0.00049 0.00008 2.28917 R4 2.29015 -0.00024 -0.00082 -0.00031 -0.00113 2.28902 R5 3.31351 -0.00008 0.00117 -0.00032 0.00084 3.31435 R6 3.31050 0.00015 0.00047 0.00135 0.00179 3.31228 R7 3.31624 0.00000 -0.00006 -0.00119 -0.00125 3.31499 R8 3.31162 0.00029 -0.00022 0.00110 0.00088 3.31250 R9 2.28618 0.00069 0.00349 -0.00029 0.00320 2.28938 R10 3.32387 -0.00050 -0.00270 -0.00233 -0.00501 3.31886 R11 3.31056 0.00006 0.00055 0.00051 0.00107 3.31163 R12 3.31216 0.00013 0.00015 0.00044 0.00057 3.31273 R13 3.31757 -0.00010 -0.00109 -0.00097 -0.00204 3.31553 R14 3.30824 0.00006 0.00171 0.00123 0.00294 3.31119 R15 3.30508 0.00028 0.00302 0.00173 0.00477 3.30985 R16 3.31670 0.00026 -0.00232 0.00009 -0.00224 3.31446 R17 3.31405 0.00018 -0.00141 0.00061 -0.00082 3.31323 R18 2.28710 0.00049 0.00273 -0.00048 0.00225 2.28935 A1 1.57175 -0.00009 -0.00033 -0.00034 -0.00065 1.57110 A2 2.35260 0.00010 0.00135 -0.00009 0.00127 2.35387 A3 1.57140 -0.00009 -0.00014 -0.00027 -0.00039 1.57101 A4 2.35618 0.00011 0.00352 -0.00080 0.00284 2.35902 A5 2.35560 -0.00002 -0.00362 0.00107 -0.00245 2.35315 A6 2.35881 -0.00001 -0.00106 0.00044 -0.00062 2.35819 A7 2.35678 -0.00007 0.00045 -0.00044 0.00001 2.35678 A8 2.35469 -0.00004 0.00202 -0.00023 0.00179 2.35649 A9 2.35941 -0.00005 -0.00266 -0.00010 -0.00276 2.35666 A10 2.35640 -0.00010 0.00005 -0.00018 -0.00015 2.35625 A11 1.56997 0.00017 -0.00043 0.00063 0.00018 1.57015 A12 1.56908 0.00009 0.00063 0.00033 0.00096 1.57004 A13 2.34682 0.00008 0.00188 0.00200 0.00390 2.35072 A14 2.35751 -0.00006 0.00087 -0.00074 0.00012 2.35763 A15 2.35875 -0.00009 -0.00191 -0.00012 -0.00205 2.35670 A16 2.36430 -0.00021 -0.00116 -0.00189 -0.00307 2.36123 A17 1.57206 0.00012 -0.00069 -0.00011 -0.00083 1.57123 A18 1.56684 0.00015 0.00110 0.00089 0.00199 1.56883 A19 2.36046 -0.00006 -0.00056 -0.00123 -0.00184 2.35861 A20 2.35104 0.00013 0.00319 0.00075 0.00395 2.35499 A21 2.35751 0.00000 -0.00211 0.00004 -0.00205 2.35546 A22 2.35493 -0.00005 -0.00002 0.00024 0.00021 2.35514 A23 1.56778 0.00011 0.00068 0.00100 0.00165 1.56943 A24 1.57463 -0.00014 -0.00112 -0.00078 -0.00190 1.57272 A25 2.35099 0.00010 0.00055 0.00102 0.00153 2.35253 A26 2.35304 0.00008 0.00377 -0.00004 0.00378 2.35683 A27 2.35748 0.00002 -0.00322 0.00049 -0.00272 2.35476 A28 2.36219 -0.00015 -0.00087 -0.00116 -0.00208 2.36011 A29 1.56996 0.00005 0.00046 0.00015 0.00059 1.57055 A30 1.57264 -0.00010 -0.00060 -0.00045 -0.00105 1.57159 A31 1.57143 -0.00012 0.00034 -0.00041 -0.00006 1.57137 A32 2.36092 0.00007 0.00217 -0.00142 0.00084 2.36176 A33 1.57194 -0.00014 0.00016 -0.00062 -0.00044 1.57151 A34 2.35988 0.00007 -0.00070 -0.00130 -0.00203 2.35785 A35 2.35131 0.00007 0.00051 0.00195 0.00247 2.35379 A36 2.35075 0.00006 -0.00272 0.00188 -0.00071 2.35004 D1 3.14092 -0.00007 0.00241 -0.00067 0.00177 -3.14050 D2 0.00854 -0.00019 -0.00255 -0.00197 -0.00451 0.00403 D3 -0.00779 0.00007 -0.00104 0.00237 0.00142 -0.00637 D4 -3.14017 -0.00005 -0.00600 0.00107 -0.00486 3.13816 D5 3.14129 0.00002 -0.00136 0.00069 -0.00073 3.14056 D6 -0.00252 0.00004 0.00151 0.00021 0.00171 -0.00081 D7 -0.00258 0.00004 -0.00076 0.00007 -0.00081 -0.00339 D8 3.13679 0.00006 0.00211 -0.00041 0.00163 3.13843 D9 3.13834 0.00001 0.00341 0.00022 0.00363 -3.14121 D10 0.00251 -0.00004 -0.00150 -0.00021 -0.00171 0.00081 D11 -0.00097 -0.00001 0.00295 0.00084 0.00370 0.00273 D12 -3.13680 -0.00007 -0.00196 0.00042 -0.00164 -3.13844 D13 -3.14134 0.00008 -0.00410 0.00099 -0.00326 3.13858 D14 -0.00853 0.00019 0.00254 0.00197 0.00451 -0.00403 D15 0.00741 -0.00006 -0.00085 -0.00206 -0.00293 0.00449 D16 3.14022 0.00005 0.00579 -0.00109 0.00484 -3.13813 D17 -0.01284 0.00012 0.00234 0.00276 0.00513 -0.00771 D18 -3.14134 -0.00004 -0.00053 0.00008 -0.00047 3.14137 D19 3.12911 0.00015 0.00261 0.00249 0.00515 3.13426 D20 0.00061 -0.00001 -0.00025 -0.00019 -0.00045 0.00016 D21 -0.00400 0.00002 0.00095 0.00073 0.00169 -0.00231 D22 3.14134 0.00004 0.00058 -0.00008 0.00047 -3.14137 D23 3.13723 -0.00001 0.00063 0.00100 0.00168 3.13891 D24 -0.00061 0.00001 0.00026 0.00019 0.00046 -0.00016 D25 -3.14091 0.00007 -0.00249 0.00067 -0.00177 3.14050 D26 0.01412 -0.00009 -0.00582 -0.00309 -0.00884 0.00527 D27 -0.00853 0.00019 0.00253 0.00197 0.00450 -0.00403 D28 -3.13669 0.00003 -0.00080 -0.00180 -0.00257 -3.13926 D29 0.00550 -0.00003 -0.00183 -0.00130 -0.00304 0.00246 D30 -3.12910 -0.00015 -0.00270 -0.00248 -0.00517 -3.13427 D31 3.13399 0.00013 0.00113 0.00138 0.00259 3.13657 D32 -0.00061 0.00001 0.00025 0.00019 0.00045 -0.00016 D33 -3.14132 -0.00002 0.00150 -0.00069 0.00077 -3.14056 D34 -0.00989 0.00009 -0.00065 0.00219 0.00142 -0.00847 D35 0.00252 -0.00004 -0.00150 -0.00021 -0.00171 0.00081 D36 3.13396 0.00007 -0.00366 0.00266 -0.00107 3.13289 D37 0.01142 -0.00011 -0.00177 -0.00220 -0.00388 0.00754 D38 -3.13720 0.00001 -0.00069 -0.00101 -0.00170 -3.13890 D39 -3.13395 -0.00013 -0.00134 -0.00138 -0.00263 -3.13658 D40 0.00061 -0.00001 -0.00026 -0.00019 -0.00046 0.00016 D41 -3.13838 -0.00001 -0.00338 -0.00021 -0.00360 3.14121 D42 0.01328 -0.00012 -0.00109 -0.00302 -0.00420 0.00908 D43 -0.00252 0.00004 0.00150 0.00021 0.00171 -0.00081 D44 -3.13404 -0.00007 0.00379 -0.00261 0.00111 -3.13293 D45 3.14125 -0.00008 0.00446 -0.00097 0.00335 -3.13859 D46 -0.01365 0.00008 0.00768 0.00272 0.01036 -0.00329 D47 0.00854 -0.00019 -0.00254 -0.00197 -0.00451 0.00403 D48 3.13683 -0.00003 0.00068 0.00171 0.00250 3.13933 Item Value Threshold Converged? Maximum Force 0.000691 0.000015 NO RMS Force 0.000151 0.000010 NO Maximum Displacement 0.008656 0.000060 NO RMS Displacement 0.001733 0.000040 NO Predicted change in Energy=-1.044698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.141736 -0.580288 0.763552 2 1 0 2.311828 -0.614304 1.012714 3 1 0 2.301441 2.781506 1.701277 4 1 0 -1.160211 2.819191 1.451818 5 5 0 0.483569 0.858995 2.442374 6 5 0 1.449810 1.951984 1.468802 7 5 0 -0.301565 1.972237 1.339419 8 5 0 1.454282 0.234313 1.121477 9 5 0 -0.292350 0.252440 0.992305 10 5 0 0.668511 1.349970 0.019586 11 1 0 0.755060 1.583431 -1.166023 12 1 0 0.397180 0.618836 3.626672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.462707 0.000000 3 H 4.902699 3.464932 0.000000 4 H 3.468503 4.902730 3.470834 0.000000 5 B 2.744375 2.749012 2.747714 2.743280 0.000000 6 B 3.691326 2.745345 1.211375 2.750372 1.753878 7 B 2.748253 3.691443 2.749818 1.211296 1.752785 8 B 2.744265 1.211349 2.746277 3.691381 1.754217 9 B 1.211289 2.744705 3.691418 2.748190 1.752900 10 B 2.748886 2.746846 2.746605 2.748477 2.478944 11 H 3.464502 3.464168 3.471036 3.471090 3.690399 12 H 3.464623 3.466884 3.465617 3.463672 1.211487 6 7 8 9 10 6 B 0.000000 7 B 1.756264 0.000000 8 B 1.752440 2.480096 0.000000 9 B 2.480044 1.754502 1.751495 0.000000 10 B 1.753019 1.752205 1.753935 1.753285 0.000000 11 H 2.749693 2.746792 2.746213 2.743536 1.211472 12 H 2.746219 2.747994 2.746147 2.747651 3.690427 11 12 11 H 0.000000 12 H 4.901883 0.000000 Symmetry turned off by external request. Stoichiometry B6H6(2-) Framework group C1[X(B6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4996102 5.4985190 5.4964945 Standard basis: 3-21G (6D, 7F) 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 149.2239137779 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 66 RedAO= T EigKep= 1.26D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_Borane1_OPT_3_21G.chk" B after Tr= -0.000152 0.000486 0.000877 Rot= 1.000000 0.000037 -0.000020 -0.000023 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=3366266. 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) = -151.800311139 A.U. after 10 cycles NFock= 10 Conv=0.48D-09 -V/T= 2.0067 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 -0.000084610 0.000089595 -0.000212475 2 1 0.000001961 -0.000022919 0.000057123 3 1 -0.000051464 0.000031276 0.000016389 4 1 0.000033449 0.000091988 -0.000241596 5 5 0.000524971 -0.000068340 0.000202218 6 5 -0.000391564 0.000138734 -0.000011988 7 5 0.000226602 -0.000135156 0.000429466 8 5 0.000221652 -0.000056667 -0.000013147 9 5 -0.000280477 -0.000093661 0.000359033 10 5 -0.000209539 -0.000235278 -0.000627508 11 1 0.000158033 0.000225518 0.000074717 12 1 -0.000149013 0.000034909 -0.000032232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627508 RMS 0.000220584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233619 RMS 0.000064842 Search for a local minimum. Step number 11 out of a maximum of 100 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 7 8 9 10 11 DE= -1.43D-05 DEPred=-1.04D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 2.4000D+00 8.5027D-02 Trust test= 1.37D+00 RLast= 2.83D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00905 0.01905 0.02591 0.02964 0.03430 Eigenvalues --- 0.03538 0.03871 0.03922 0.04661 0.05243 Eigenvalues --- 0.05483 0.06299 0.07082 0.09276 0.09779 Eigenvalues --- 0.13337 0.15891 0.15891 0.15894 0.16401 Eigenvalues --- 0.17301 0.18043 0.18738 0.20040 0.21154 Eigenvalues --- 0.21630 0.25353 0.25697 0.27146 0.36978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.59504825D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.51060 -1.52374 -0.66790 1.12857 -0.44753 Iteration 1 RMS(Cart)= 0.00143707 RMS(Int)= 0.00009056 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00009049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28900 0.00004 -0.00015 0.00030 0.00015 2.28916 R2 2.28912 0.00001 0.00016 -0.00018 -0.00002 2.28910 R3 2.28917 -0.00001 0.00035 -0.00053 -0.00018 2.28899 R4 2.28902 0.00002 0.00015 -0.00009 0.00006 2.28908 R5 3.31435 -0.00005 -0.00080 0.00031 -0.00047 3.31388 R6 3.31228 0.00007 0.00236 -0.00052 0.00189 3.31417 R7 3.31499 -0.00002 -0.00209 0.00080 -0.00128 3.31371 R8 3.31250 0.00011 0.00222 -0.00037 0.00184 3.31435 R9 2.28938 -0.00003 0.00011 -0.00035 -0.00023 2.28915 R10 3.31886 -0.00023 -0.00383 -0.00018 -0.00407 3.31479 R11 3.31163 0.00007 0.00066 0.00068 0.00132 3.31295 R12 3.31273 0.00008 0.00077 0.00009 0.00089 3.31362 R13 3.31553 -0.00003 -0.00156 0.00018 -0.00141 3.31411 R14 3.31119 0.00006 0.00184 0.00038 0.00222 3.31340 R15 3.30985 0.00013 0.00272 0.00066 0.00334 3.31318 R16 3.31446 0.00017 0.00038 -0.00030 0.00011 3.31457 R17 3.31323 0.00015 0.00102 -0.00007 0.00098 3.31421 R18 2.28935 -0.00002 0.00023 -0.00042 -0.00019 2.28916 A1 1.57110 -0.00003 -0.00062 0.00016 -0.00049 1.57061 A2 2.35387 0.00004 0.00037 0.00100 0.00136 2.35523 A3 1.57101 -0.00003 -0.00049 0.00018 -0.00036 1.57066 A4 2.35902 0.00000 -0.00089 -0.00022 -0.00133 2.35769 A5 2.35315 0.00003 0.00182 0.00004 0.00169 2.35484 A6 2.35819 -0.00001 0.00031 -0.00117 -0.00085 2.35734 A7 2.35678 -0.00003 -0.00078 0.00021 -0.00055 2.35624 A8 2.35649 -0.00005 -0.00057 0.00008 -0.00048 2.35600 A9 2.35666 0.00001 0.00004 -0.00019 -0.00017 2.35648 A10 2.35625 -0.00006 -0.00050 0.00007 -0.00038 2.35587 A11 1.57015 0.00009 0.00116 -0.00028 0.00093 1.57108 A12 1.57004 0.00004 0.00055 0.00011 0.00065 1.57070 A13 2.35072 0.00007 0.00349 0.00072 0.00419 2.35491 A14 2.35763 -0.00005 -0.00126 -0.00004 -0.00126 2.35636 A15 2.35670 -0.00002 -0.00018 -0.00010 -0.00029 2.35641 A16 2.36123 -0.00012 -0.00344 -0.00060 -0.00401 2.35722 A17 1.57123 0.00006 -0.00011 -0.00011 -0.00018 1.57106 A18 1.56883 0.00007 0.00143 0.00014 0.00158 1.57041 A19 2.35861 -0.00003 -0.00201 0.00031 -0.00160 2.35701 A20 2.35499 0.00004 0.00132 0.00022 0.00150 2.35649 A21 2.35546 0.00002 -0.00003 0.00004 -0.00002 2.35544 A22 2.35514 -0.00002 0.00016 0.00000 0.00019 2.35533 A23 1.56943 0.00005 0.00167 -0.00031 0.00141 1.57084 A24 1.57272 -0.00007 -0.00121 -0.00026 -0.00148 1.57125 A25 2.35253 0.00007 0.00196 0.00070 0.00275 2.35527 A26 2.35683 0.00000 -0.00015 0.00004 -0.00021 2.35661 A27 2.35476 0.00004 0.00104 -0.00004 0.00098 2.35574 A28 2.36011 -0.00009 -0.00242 -0.00067 -0.00295 2.35715 A29 1.57055 0.00002 0.00018 -0.00002 0.00021 1.57076 A30 1.57159 -0.00004 -0.00076 0.00001 -0.00076 1.57083 A31 1.57137 -0.00008 -0.00074 0.00014 -0.00064 1.57073 A32 2.36176 -0.00001 -0.00241 -0.00081 -0.00337 2.35839 A33 1.57151 -0.00008 -0.00109 0.00024 -0.00088 1.57063 A34 2.35785 0.00002 -0.00179 0.00027 -0.00147 2.35638 A35 2.35379 0.00006 0.00291 -0.00050 0.00238 2.35617 A36 2.35004 0.00009 0.00357 0.00067 0.00402 2.35406 D1 -3.14050 -0.00007 -0.00130 0.00009 -0.00123 3.14145 D2 0.00403 -0.00009 -0.00312 -0.00015 -0.00329 0.00074 D3 -0.00637 0.00006 0.00361 0.00027 0.00373 -0.00264 D4 3.13816 0.00004 0.00179 0.00003 0.00167 3.13983 D5 3.14056 0.00004 0.00109 -0.00005 0.00111 -3.14151 D6 -0.00081 0.00001 0.00022 0.00025 0.00049 -0.00032 D7 -0.00339 0.00004 0.00067 0.00127 0.00218 -0.00121 D8 3.13843 0.00002 -0.00020 0.00157 0.00155 3.13998 D9 -3.14121 -0.00003 0.00047 0.00005 0.00051 -3.14070 D10 0.00081 -0.00001 -0.00023 -0.00025 -0.00048 0.00032 D11 0.00273 -0.00004 0.00051 -0.00126 -0.00055 0.00218 D12 -3.13844 -0.00002 -0.00019 -0.00156 -0.00154 -3.13998 D13 3.13858 0.00009 0.00163 0.00013 0.00200 3.14058 D14 -0.00403 0.00009 0.00314 0.00015 0.00329 -0.00074 D15 0.00449 -0.00004 -0.00291 -0.00007 -0.00299 0.00150 D16 -3.13813 -0.00004 -0.00140 -0.00005 -0.00170 -3.13983 D17 -0.00771 0.00008 0.00469 0.00108 0.00571 -0.00200 D18 3.14137 -0.00001 -0.00008 -0.00003 -0.00006 3.14131 D19 3.13426 0.00009 0.00442 0.00117 0.00551 3.13977 D20 0.00016 0.00000 -0.00034 0.00006 -0.00026 -0.00011 D21 -0.00231 0.00001 0.00110 0.00007 0.00113 -0.00117 D22 -3.14137 0.00001 -0.00001 0.00003 0.00006 -3.14131 D23 3.13891 0.00000 0.00145 -0.00003 0.00133 3.14024 D24 -0.00016 0.00000 0.00034 -0.00006 0.00026 0.00011 D25 3.14050 0.00007 0.00143 -0.00009 0.00123 -3.14145 D26 0.00527 -0.00003 -0.00410 0.00001 -0.00414 0.00113 D27 -0.00403 0.00009 0.00314 0.00015 0.00329 -0.00074 D28 -3.13926 -0.00001 -0.00238 0.00026 -0.00208 -3.14134 D29 0.00246 -0.00001 -0.00178 -0.00009 -0.00202 0.00044 D30 -3.13427 -0.00009 -0.00429 -0.00117 -0.00550 -3.13977 D31 3.13657 0.00009 0.00285 0.00101 0.00374 3.14032 D32 -0.00016 0.00000 0.00034 -0.00006 0.00026 0.00011 D33 -3.14056 -0.00004 -0.00127 0.00005 -0.00112 3.14151 D34 -0.00847 0.00008 0.00372 0.00120 0.00511 -0.00336 D35 0.00081 -0.00001 -0.00023 -0.00025 -0.00049 0.00032 D36 3.13289 0.00011 0.00476 0.00090 0.00574 3.13863 D37 0.00754 -0.00008 -0.00360 -0.00105 -0.00481 0.00273 D38 -3.13890 0.00000 -0.00135 0.00003 -0.00133 -3.14024 D39 -3.13658 -0.00009 -0.00259 -0.00101 -0.00373 -3.14032 D40 0.00016 0.00000 -0.00034 0.00006 -0.00026 -0.00011 D41 3.14121 0.00003 -0.00051 -0.00005 -0.00051 3.14070 D42 0.00908 -0.00009 -0.00562 -0.00120 -0.00669 0.00239 D43 -0.00081 0.00001 0.00023 0.00025 0.00048 -0.00032 D44 -3.13293 -0.00011 -0.00488 -0.00090 -0.00570 -3.13863 D45 -3.13859 -0.00009 -0.00204 -0.00013 -0.00199 -3.14058 D46 -0.00329 0.00001 0.00345 -0.00024 0.00331 0.00002 D47 0.00403 -0.00009 -0.00314 -0.00015 -0.00329 0.00074 D48 3.13933 0.00001 0.00235 -0.00026 0.00201 3.14135 Item Value Threshold Converged? Maximum Force 0.000234 0.000015 NO RMS Force 0.000065 0.000010 NO Maximum Displacement 0.005488 0.000060 NO RMS Displacement 0.001437 0.000040 NO Predicted change in Energy=-3.834957D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.143823 -0.579010 0.762400 2 1 0 2.312211 -0.615007 1.013616 3 1 0 2.298986 2.782954 1.700376 4 1 0 -1.158826 2.819717 1.448914 5 5 0 0.485808 0.857634 2.443385 6 5 0 1.448294 1.952421 1.468560 7 5 0 -0.301037 1.971329 1.340518 8 5 0 1.454930 0.233941 1.121755 9 5 0 -0.293536 0.252273 0.993472 10 5 0 0.668297 1.348211 0.018985 11 1 0 0.755796 1.585922 -1.165604 12 1 0 0.398719 0.617925 3.627596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.465339 0.000000 3 H 4.902605 3.466692 0.000000 4 H 3.467401 4.902542 3.467138 0.000000 5 B 2.746880 2.747482 2.747095 2.746555 0.000000 6 B 3.691324 2.746820 1.211280 2.747665 1.753631 7 B 2.747497 3.691215 2.747426 1.211328 1.753783 8 B 2.746550 1.211337 2.746762 3.691205 1.753538 9 B 1.211369 2.746361 3.691236 2.747348 1.753877 10 B 2.747841 2.746993 2.746763 2.747436 2.480258 11 H 3.465932 3.466341 3.468164 3.467525 3.691625 12 H 3.467194 3.466189 3.465911 3.467058 1.211363 6 7 8 9 10 6 B 0.000000 7 B 1.754112 0.000000 8 B 1.753138 2.479878 0.000000 9 B 2.479956 1.753753 1.753261 0.000000 10 B 1.753491 1.753378 1.753993 1.753804 0.000000 11 H 2.748217 2.747013 2.747482 2.746148 1.211369 12 H 2.746620 2.748106 2.746318 2.748004 3.691620 11 12 11 H 0.000000 12 H 4.902988 0.000000 Symmetry turned off by external request. Stoichiometry B6H6(2-) Framework group C1[X(B6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4977543 5.4966852 5.4964287 Standard basis: 3-21G (6D, 7F) 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 149.2077704894 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 66 RedAO= T EigKep= 1.26D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_Borane1_OPT_3_21G.chk" B after Tr= -0.000444 -0.001268 0.001186 Rot= 1.000000 0.000053 -0.000182 -0.000071 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=3366266. 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) = -151.800318590 A.U. after 9 cycles NFock= 9 Conv=0.98D-09 -V/T= 2.0067 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 -0.000019115 0.000025633 -0.000051136 2 1 0.000032863 -0.000003386 0.000036139 3 1 0.000025650 0.000030010 0.000021403 4 1 -0.000004758 0.000032526 -0.000049399 5 5 0.000084175 0.000005670 -0.000094897 6 5 -0.000057880 0.000090120 -0.000049523 7 5 0.000034023 -0.000060013 0.000160383 8 5 0.000019017 -0.000064335 -0.000145038 9 5 0.000006677 0.000015882 0.000147366 10 5 -0.000110647 -0.000157374 0.000006147 11 1 0.000074565 0.000066594 0.000020934 12 1 -0.000084570 0.000018673 -0.000002379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160383 RMS 0.000069650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062067 RMS 0.000019755 Search for a local minimum. Step number 12 out of a maximum of 100 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 7 8 9 10 11 12 DE= -7.45D-06 DEPred=-3.83D-07 R= 1.94D+01 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 2.4000D+00 7.2292D-02 Trust test= 1.94D+01 RLast= 2.41D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00862 0.01547 0.02325 0.02600 0.03261 Eigenvalues --- 0.03518 0.03626 0.03919 0.04070 0.05243 Eigenvalues --- 0.05482 0.06219 0.07054 0.09266 0.09830 Eigenvalues --- 0.13344 0.15891 0.15891 0.15894 0.16460 Eigenvalues --- 0.17268 0.18033 0.18680 0.20229 0.21073 Eigenvalues --- 0.21822 0.25360 0.25652 0.28461 0.36936 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.71902541D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25920 -0.27753 0.00928 0.01019 -0.00114 Iteration 1 RMS(Cart)= 0.00039117 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28916 0.00001 0.00005 -0.00009 -0.00004 2.28911 R2 2.28910 0.00002 0.00001 0.00010 0.00011 2.28920 R3 2.28899 0.00004 -0.00003 0.00031 0.00028 2.28927 R4 2.28908 0.00002 0.00003 0.00008 0.00011 2.28919 R5 3.31388 0.00001 -0.00018 0.00013 -0.00005 3.31383 R6 3.31417 -0.00006 0.00044 -0.00041 0.00003 3.31420 R7 3.31371 0.00003 -0.00029 0.00028 -0.00001 3.31369 R8 3.31435 -0.00005 0.00048 -0.00043 0.00006 3.31440 R9 2.28915 0.00000 -0.00017 0.00022 0.00004 2.28919 R10 3.31479 -0.00002 -0.00086 -0.00001 -0.00087 3.31392 R11 3.31295 0.00006 0.00030 0.00026 0.00056 3.31352 R12 3.31362 -0.00001 0.00022 -0.00002 0.00020 3.31382 R13 3.31411 -0.00001 -0.00028 0.00003 -0.00025 3.31386 R14 3.31340 0.00002 0.00045 0.00014 0.00058 3.31399 R15 3.31318 0.00002 0.00066 0.00018 0.00084 3.31403 R16 3.31457 -0.00003 0.00016 -0.00036 -0.00020 3.31437 R17 3.31421 0.00000 0.00031 -0.00024 0.00007 3.31428 R18 2.28916 0.00000 -0.00015 0.00015 0.00000 2.28916 A1 1.57061 0.00002 -0.00011 0.00013 0.00002 1.57064 A2 2.35523 0.00000 0.00034 0.00023 0.00057 2.35580 A3 1.57066 0.00002 -0.00009 0.00014 0.00006 1.57071 A4 2.35769 -0.00003 -0.00048 -0.00044 -0.00092 2.35676 A5 2.35484 0.00001 0.00057 0.00030 0.00087 2.35571 A6 2.35734 -0.00002 -0.00022 -0.00036 -0.00059 2.35675 A7 2.35624 0.00002 -0.00015 0.00006 -0.00009 2.35614 A8 2.35600 -0.00001 -0.00023 0.00006 -0.00016 2.35584 A9 2.35648 0.00001 0.00010 -0.00009 0.00001 2.35649 A10 2.35587 0.00001 -0.00011 0.00019 0.00008 2.35595 A11 1.57108 -0.00002 0.00025 -0.00024 0.00001 1.57109 A12 1.57070 0.00000 0.00013 0.00003 0.00015 1.57085 A13 2.35491 0.00001 0.00095 0.00019 0.00115 2.35605 A14 2.35636 -0.00002 -0.00035 -0.00004 -0.00039 2.35597 A15 2.35641 0.00001 0.00002 0.00001 0.00003 2.35644 A16 2.35722 0.00000 -0.00096 -0.00006 -0.00102 2.35620 A17 1.57106 -0.00001 0.00000 -0.00013 -0.00013 1.57093 A18 1.57041 0.00001 0.00033 0.00003 0.00036 1.57077 A19 2.35701 0.00002 -0.00033 -0.00001 -0.00035 2.35667 A20 2.35649 0.00000 0.00022 -0.00013 0.00009 2.35659 A21 2.35544 0.00002 0.00009 0.00022 0.00031 2.35575 A22 2.35533 0.00001 0.00003 0.00020 0.00022 2.35555 A23 1.57084 -0.00002 0.00031 -0.00018 0.00012 1.57097 A24 1.57125 -0.00002 -0.00030 -0.00010 -0.00040 1.57085 A25 2.35527 0.00001 0.00069 0.00013 0.00083 2.35610 A26 2.35661 -0.00001 -0.00025 -0.00004 -0.00029 2.35632 A27 2.35574 0.00000 0.00041 0.00000 0.00041 2.35615 A28 2.35715 -0.00001 -0.00072 -0.00013 -0.00085 2.35631 A29 1.57076 0.00000 0.00003 -0.00001 0.00002 1.57078 A30 1.57083 0.00001 -0.00015 0.00004 -0.00012 1.57072 A31 1.57073 0.00001 -0.00018 0.00012 -0.00006 1.57068 A32 2.35839 -0.00004 -0.00096 -0.00049 -0.00145 2.35694 A33 1.57063 0.00001 -0.00022 0.00017 -0.00005 1.57058 A34 2.35638 0.00000 -0.00027 -0.00002 -0.00029 2.35609 A35 2.35617 -0.00002 0.00050 -0.00015 0.00035 2.35652 A36 2.35406 0.00003 0.00114 0.00037 0.00151 2.35557 D1 3.14145 -0.00001 -0.00043 0.00008 -0.00035 3.14110 D2 0.00074 -0.00001 -0.00066 -0.00005 -0.00071 0.00003 D3 -0.00264 0.00002 0.00091 0.00054 0.00145 -0.00119 D4 3.13983 0.00002 0.00068 0.00041 0.00109 3.14093 D5 -3.14151 0.00001 0.00034 0.00002 0.00036 -3.14115 D6 -0.00032 0.00001 0.00004 0.00016 0.00020 -0.00012 D7 -0.00121 0.00001 0.00068 0.00034 0.00101 -0.00020 D8 3.13998 0.00001 0.00038 0.00047 0.00085 3.14083 D9 -3.14070 -0.00002 -0.00003 -0.00026 -0.00029 -3.14099 D10 0.00032 -0.00001 -0.00004 -0.00016 -0.00020 0.00012 D11 0.00218 -0.00002 -0.00037 -0.00057 -0.00094 0.00124 D12 -3.13998 -0.00001 -0.00038 -0.00047 -0.00085 -3.14083 D13 3.14058 0.00002 0.00071 0.00008 0.00080 3.14138 D14 -0.00074 0.00001 0.00066 0.00005 0.00071 -0.00003 D15 0.00150 -0.00001 -0.00064 -0.00038 -0.00102 0.00048 D16 -3.13983 -0.00002 -0.00069 -0.00042 -0.00110 -3.14093 D17 -0.00200 0.00003 0.00130 0.00042 0.00172 -0.00028 D18 3.14131 0.00000 -0.00001 0.00013 0.00012 3.14143 D19 3.13977 0.00002 0.00126 0.00032 0.00157 3.14134 D20 -0.00011 0.00000 -0.00005 0.00003 -0.00002 -0.00013 D21 -0.00117 0.00001 0.00021 0.00016 0.00038 -0.00080 D22 -3.14131 0.00000 0.00001 -0.00013 -0.00012 -3.14143 D23 3.14024 0.00001 0.00026 0.00027 0.00052 3.14076 D24 0.00011 0.00000 0.00005 -0.00003 0.00002 0.00013 D25 -3.14145 0.00001 0.00043 -0.00008 0.00035 -3.14110 D26 0.00113 0.00000 -0.00064 -0.00018 -0.00081 0.00032 D27 -0.00074 0.00001 0.00066 0.00005 0.00071 -0.00003 D28 -3.14134 0.00000 -0.00040 -0.00006 -0.00045 3.14139 D29 0.00044 0.00000 -0.00038 -0.00008 -0.00046 -0.00002 D30 -3.13977 -0.00002 -0.00125 -0.00032 -0.00157 -3.14134 D31 3.14032 0.00002 0.00092 0.00021 0.00113 3.14145 D32 0.00011 0.00000 0.00005 -0.00003 0.00002 0.00013 D33 3.14151 -0.00001 -0.00034 -0.00002 -0.00036 3.14115 D34 -0.00336 0.00003 0.00133 0.00062 0.00196 -0.00141 D35 0.00032 -0.00001 -0.00004 -0.00016 -0.00020 0.00012 D36 3.13863 0.00003 0.00163 0.00049 0.00212 3.14075 D37 0.00273 -0.00003 -0.00112 -0.00051 -0.00163 0.00111 D38 -3.14024 -0.00001 -0.00026 -0.00027 -0.00052 -3.14076 D39 -3.14032 -0.00002 -0.00091 -0.00021 -0.00113 -3.14145 D40 -0.00011 0.00000 -0.00005 0.00003 -0.00002 -0.00013 D41 3.14070 0.00002 0.00003 0.00026 0.00029 3.14099 D42 0.00239 -0.00002 -0.00164 -0.00039 -0.00203 0.00037 D43 -0.00032 0.00001 0.00004 0.00016 0.00020 -0.00012 D44 -3.13863 -0.00003 -0.00162 -0.00049 -0.00212 -3.14075 D45 -3.14058 -0.00002 -0.00072 -0.00008 -0.00080 -3.14138 D46 0.00002 0.00000 0.00033 0.00002 0.00036 0.00039 D47 0.00074 -0.00001 -0.00066 -0.00005 -0.00071 0.00003 D48 3.14135 0.00000 0.00038 0.00006 0.00045 -3.14139 Item Value Threshold Converged? Maximum Force 0.000062 0.000015 NO RMS Force 0.000020 0.000010 NO Maximum Displacement 0.001411 0.000060 NO RMS Displacement 0.000391 0.000040 NO Predicted change in Energy=-5.162868D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.144454 -0.578625 0.762290 2 1 0 2.312653 -0.615127 1.013642 3 1 0 2.298542 2.783448 1.700021 4 1 0 -1.158470 2.819857 1.448388 5 5 0 0.486361 0.857293 2.443502 6 5 0 1.447997 1.952503 1.468364 7 5 0 -0.300923 1.971017 1.340955 8 5 0 1.455161 0.233713 1.121592 9 5 0 -0.293796 0.252091 0.993925 10 5 0 0.668076 1.347588 0.018913 11 1 0 0.756196 1.586669 -1.165354 12 1 0 0.398476 0.617885 3.627738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.466425 0.000000 3 H 4.902763 3.467221 0.000000 4 H 3.467074 4.902736 3.466349 0.000000 5 B 2.747342 2.747338 2.747151 2.747249 0.000000 6 B 3.691334 2.747203 1.211429 2.747066 1.753603 7 B 2.747193 3.691349 2.747033 1.211387 1.753798 8 B 2.747178 1.211394 2.747184 3.691342 1.753531 9 B 1.211347 2.747005 3.691416 2.747293 1.753906 10 B 2.747393 2.747065 2.747041 2.747225 2.480330 11 H 3.466523 3.466769 3.467201 3.466749 3.691699 12 H 3.467428 3.466683 3.466411 3.467323 1.211386 6 7 8 9 10 6 B 0.000000 7 B 1.753653 0.000000 8 B 1.753437 2.479955 0.000000 9 B 2.479987 1.753621 1.753707 0.000000 10 B 1.753598 1.753687 1.753887 1.753841 0.000000 11 H 2.747526 2.747146 2.747574 2.747011 1.211369 12 H 2.746925 2.747635 2.746806 2.747729 3.691716 11 12 11 H 0.000000 12 H 4.903085 0.000000 Symmetry turned off by external request. Stoichiometry B6H6(2-) Framework group C1[X(B6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4973118 5.4964471 5.4962547 Standard basis: 3-21G (6D, 7F) 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 149.2038406783 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 66 RedAO= T EigKep= 1.26D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_Borane1_OPT_3_21G.chk" B after Tr= -0.000228 -0.000465 0.000354 Rot= 1.000000 0.000017 -0.000074 -0.000022 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=3366266. 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) = -151.800319224 A.U. after 8 cycles NFock= 8 Conv=0.94D-09 -V/T= 2.0067 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 -0.000008314 -0.000008041 -0.000008255 2 1 0.000008823 0.000011246 0.000029590 3 1 -0.000004398 -0.000022476 0.000004097 4 1 -0.000002795 -0.000005503 -0.000003203 5 5 -0.000003560 0.000003548 -0.000071261 6 5 0.000033062 0.000081458 -0.000025157 7 5 0.000003984 -0.000015087 0.000039619 8 5 -0.000022256 -0.000037510 -0.000110865 9 5 0.000060829 0.000049834 0.000050176 10 5 -0.000059482 -0.000076402 0.000098284 11 1 0.000029849 0.000012023 0.000008471 12 1 -0.000035742 0.000006909 -0.000011493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110865 RMS 0.000041380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050567 RMS 0.000012817 Search for a local minimum. Step number 13 out of a maximum of 100 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 7 8 9 10 11 12 13 DE= -6.34D-07 DEPred=-5.16D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.70D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00890 0.01306 0.02061 0.02593 0.03249 Eigenvalues --- 0.03539 0.03650 0.03903 0.04063 0.05237 Eigenvalues --- 0.05482 0.06293 0.07086 0.09288 0.09789 Eigenvalues --- 0.13312 0.15891 0.15891 0.15894 0.16750 Eigenvalues --- 0.17293 0.18107 0.18883 0.19788 0.21444 Eigenvalues --- 0.21873 0.25281 0.25629 0.26588 0.36824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.56566916D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.67089 -0.80049 0.09845 0.04087 -0.00972 Iteration 1 RMS(Cart)= 0.00015819 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28911 0.00001 0.00005 0.00001 0.00007 2.28918 R2 2.28920 0.00000 0.00011 -0.00018 -0.00007 2.28914 R3 2.28927 -0.00002 0.00019 -0.00036 -0.00016 2.28911 R4 2.28919 0.00000 0.00011 -0.00015 -0.00005 2.28914 R5 3.31383 0.00001 0.00005 0.00002 0.00007 3.31390 R6 3.31420 -0.00004 -0.00026 -0.00006 -0.00032 3.31387 R7 3.31369 0.00002 0.00017 -0.00002 0.00015 3.31385 R8 3.31440 -0.00005 -0.00026 -0.00011 -0.00038 3.31403 R9 2.28919 -0.00001 0.00001 -0.00005 -0.00004 2.28915 R10 3.31392 0.00001 -0.00002 -0.00004 -0.00006 3.31386 R11 3.31352 0.00003 0.00020 0.00002 0.00022 3.31374 R12 3.31382 -0.00002 0.00000 -0.00002 -0.00002 3.31380 R13 3.31386 -0.00001 0.00002 -0.00004 -0.00002 3.31384 R14 3.31399 0.00000 0.00011 -0.00007 0.00004 3.31403 R15 3.31403 -0.00001 0.00013 -0.00006 0.00006 3.31409 R16 3.31437 -0.00005 -0.00019 -0.00011 -0.00030 3.31406 R17 3.31428 -0.00003 -0.00011 -0.00014 -0.00025 3.31403 R18 2.28916 0.00000 0.00001 -0.00001 0.00000 2.28915 A1 1.57064 0.00001 0.00009 0.00001 0.00010 1.57074 A2 2.35580 0.00000 0.00014 0.00013 0.00027 2.35607 A3 1.57071 0.00001 0.00010 0.00000 0.00010 1.57082 A4 2.35676 -0.00002 -0.00044 -0.00008 -0.00052 2.35624 A5 2.35571 0.00001 0.00034 0.00007 0.00041 2.35612 A6 2.35675 -0.00001 -0.00024 -0.00014 -0.00037 2.35637 A7 2.35614 0.00001 0.00002 -0.00001 0.00000 2.35615 A8 2.35584 0.00001 -0.00002 0.00010 0.00008 2.35592 A9 2.35649 0.00000 0.00000 -0.00008 -0.00008 2.35641 A10 2.35595 0.00001 0.00013 0.00007 0.00020 2.35615 A11 1.57109 -0.00003 -0.00014 -0.00006 -0.00020 1.57089 A12 1.57085 -0.00001 0.00002 -0.00001 0.00000 1.57085 A13 2.35605 0.00000 0.00017 0.00004 0.00021 2.35626 A14 2.35597 0.00000 -0.00008 0.00006 -0.00002 2.35595 A15 2.35644 0.00000 0.00005 -0.00007 -0.00002 2.35642 A16 2.35620 0.00001 -0.00009 -0.00002 -0.00011 2.35609 A17 1.57093 -0.00001 -0.00008 -0.00002 -0.00010 1.57083 A18 1.57077 0.00000 0.00003 0.00001 0.00004 1.57081 A19 2.35667 0.00001 -0.00003 -0.00010 -0.00012 2.35654 A20 2.35659 -0.00001 -0.00014 -0.00006 -0.00020 2.35638 A21 2.35575 0.00001 0.00021 0.00007 0.00028 2.35604 A22 2.35555 0.00001 0.00015 0.00011 0.00026 2.35581 A23 1.57097 -0.00002 -0.00012 -0.00002 -0.00014 1.57083 A24 1.57085 0.00000 -0.00007 -0.00001 -0.00008 1.57077 A25 2.35610 0.00000 0.00013 0.00002 0.00015 2.35625 A26 2.35632 0.00000 -0.00013 0.00002 -0.00011 2.35622 A27 2.35615 -0.00001 0.00010 -0.00003 0.00007 2.35622 A28 2.35631 0.00001 -0.00012 -0.00004 -0.00016 2.35615 A29 1.57078 0.00000 -0.00001 0.00002 0.00001 1.57078 A30 1.57072 0.00001 0.00003 0.00001 0.00004 1.57075 A31 1.57068 0.00002 0.00006 0.00003 0.00009 1.57077 A32 2.35694 -0.00002 -0.00047 -0.00014 -0.00061 2.35632 A33 1.57058 0.00002 0.00010 0.00003 0.00013 1.57071 A34 2.35609 0.00000 -0.00004 0.00006 0.00002 2.35611 A35 2.35652 -0.00002 -0.00006 -0.00009 -0.00015 2.35637 A36 2.35557 0.00001 0.00041 0.00011 0.00052 2.35609 D1 3.14110 0.00000 -0.00003 0.00013 0.00009 3.14119 D2 0.00003 0.00000 -0.00004 -0.00001 -0.00005 -0.00003 D3 -0.00119 0.00001 0.00050 0.00024 0.00073 -0.00045 D4 3.14093 0.00001 0.00049 0.00010 0.00059 3.14151 D5 -3.14115 0.00000 0.00008 -0.00011 -0.00003 -3.14118 D6 -0.00012 0.00000 0.00008 0.00004 0.00012 0.00000 D7 -0.00020 0.00000 0.00029 0.00006 0.00035 0.00015 D8 3.14083 0.00001 0.00029 0.00021 0.00051 3.14133 D9 -3.14099 -0.00001 -0.00026 -0.00009 -0.00035 -3.14134 D10 0.00012 0.00000 -0.00008 -0.00004 -0.00012 0.00000 D11 0.00124 -0.00001 -0.00047 -0.00027 -0.00074 0.00051 D12 -3.14083 -0.00001 -0.00029 -0.00021 -0.00050 -3.14133 D13 3.14138 0.00000 0.00021 -0.00003 0.00018 3.14157 D14 -0.00003 0.00000 0.00004 0.00001 0.00005 0.00003 D15 0.00048 -0.00001 -0.00032 -0.00013 -0.00045 0.00003 D16 -3.14093 -0.00001 -0.00049 -0.00010 -0.00059 -3.14151 D17 -0.00028 0.00001 0.00035 0.00010 0.00046 0.00017 D18 3.14143 0.00001 0.00011 0.00005 0.00016 3.14159 D19 3.14134 0.00000 0.00026 0.00006 0.00032 -3.14152 D20 -0.00013 0.00000 0.00002 0.00001 0.00003 -0.00010 D21 -0.00080 0.00001 0.00011 0.00010 0.00022 -0.00058 D22 -3.14143 -0.00001 -0.00011 -0.00005 -0.00016 -3.14159 D23 3.14076 0.00001 0.00020 0.00015 0.00035 3.14111 D24 0.00013 0.00000 -0.00002 -0.00001 -0.00003 0.00010 D25 -3.14110 0.00000 0.00003 -0.00013 -0.00009 -3.14119 D26 0.00032 0.00000 -0.00008 -0.00004 -0.00013 0.00019 D27 -0.00003 0.00000 0.00004 0.00001 0.00005 0.00003 D28 3.14139 0.00000 -0.00007 0.00010 0.00002 3.14141 D29 -0.00002 0.00000 -0.00006 0.00000 -0.00006 -0.00008 D30 -3.14134 0.00000 -0.00027 -0.00006 -0.00032 3.14152 D31 3.14145 0.00000 0.00019 0.00005 0.00024 -3.14150 D32 0.00013 0.00000 -0.00002 -0.00001 -0.00003 0.00010 D33 3.14115 0.00000 -0.00008 0.00011 0.00003 3.14118 D34 -0.00141 0.00001 0.00056 0.00030 0.00086 -0.00055 D35 0.00012 0.00000 -0.00008 -0.00004 -0.00012 0.00000 D36 3.14075 0.00001 0.00055 0.00015 0.00070 3.14146 D37 0.00111 -0.00001 -0.00041 -0.00020 -0.00061 0.00049 D38 -3.14076 -0.00001 -0.00020 -0.00015 -0.00035 -3.14111 D39 -3.14145 0.00000 -0.00019 -0.00005 -0.00024 3.14150 D40 -0.00013 0.00000 0.00002 0.00001 0.00003 -0.00010 D41 3.14099 0.00001 0.00026 0.00009 0.00035 3.14134 D42 0.00037 0.00000 -0.00038 -0.00010 -0.00047 -0.00011 D43 -0.00012 0.00000 0.00008 0.00004 0.00012 0.00000 D44 -3.14075 -0.00001 -0.00056 -0.00015 -0.00070 -3.14146 D45 -3.14138 0.00000 -0.00021 0.00003 -0.00019 -3.14157 D46 0.00039 0.00000 -0.00009 -0.00006 -0.00015 0.00023 D47 0.00003 0.00000 -0.00004 -0.00001 -0.00005 -0.00003 D48 -3.14139 0.00000 0.00009 -0.00010 -0.00002 -3.14141 Item Value Threshold Converged? Maximum Force 0.000051 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.000895 0.000060 NO RMS Displacement 0.000158 0.000040 NO Predicted change in Energy=-7.398136D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.144568 -0.578571 0.762420 2 1 0 2.312887 -0.614994 1.013605 3 1 0 2.298564 2.783390 1.699846 4 1 0 -1.158406 2.819809 1.448471 5 5 0 0.486440 0.857262 2.443394 6 5 0 1.448028 1.952552 1.468229 7 5 0 -0.300882 1.970968 1.341130 8 5 0 1.455235 0.233655 1.121386 9 5 0 -0.293784 0.252055 0.994096 10 5 0 0.667925 1.347395 0.018989 11 1 0 0.756376 1.586821 -1.165183 12 1 0 0.398002 0.617970 3.627591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.466759 0.000000 3 H 4.902725 3.467009 0.000000 4 H 3.466965 4.902740 3.466289 0.000000 5 B 2.747267 2.747316 2.747113 2.747177 0.000000 6 B 3.691382 2.747173 1.211343 2.747002 1.753641 7 B 2.747155 3.691377 2.746967 1.211362 1.753626 8 B 2.747279 1.211358 2.747175 3.691381 1.753612 9 B 1.211382 2.747160 3.691343 2.747251 1.753708 10 B 2.747211 2.747023 2.747062 2.747163 2.480102 11 H 3.466723 3.466675 3.466773 3.466675 3.691470 12 H 3.467050 3.466974 3.466610 3.466852 1.211364 6 7 8 9 10 6 B 0.000000 7 B 1.753619 0.000000 8 B 1.753556 2.480019 0.000000 9 B 2.480000 1.753610 1.753741 0.000000 10 B 1.753589 1.753707 1.753726 1.753707 0.000000 11 H 2.747181 2.747175 2.747337 2.747166 1.211368 12 H 2.747090 2.747170 2.747090 2.747318 3.691467 11 12 11 H 0.000000 12 H 4.902834 0.000000 Symmetry turned off by external request. Stoichiometry B6H6(2-) Framework group C1[X(B6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4970155 5.4968535 5.4968063 Standard basis: 3-21G (6D, 7F) 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 149.2068246245 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 66 RedAO= T EigKep= 1.26D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_Borane1_OPT_3_21G.chk" B after Tr= -0.000110 -0.000093 0.000079 Rot= 1.000000 0.000004 -0.000032 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3366266. 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) = -151.800319356 A.U. after 8 cycles NFock= 8 Conv=0.59D-09 -V/T= 2.0067 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 0.000003718 -0.000002434 0.000002334 2 1 0.000008740 -0.000004646 0.000018790 3 1 0.000018584 0.000003033 0.000005197 4 1 -0.000012154 -0.000003363 0.000002894 5 5 0.000004607 -0.000002857 -0.000015118 6 5 -0.000007700 0.000015261 -0.000007043 7 5 0.000018754 -0.000002654 -0.000009254 8 5 -0.000033935 0.000000296 -0.000045149 9 5 0.000027325 0.000018217 0.000002988 10 5 -0.000028591 -0.000016532 0.000043356 11 1 0.000007941 -0.000001372 -0.000001378 12 1 -0.000007289 -0.000002949 0.000002384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045149 RMS 0.000016203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016719 RMS 0.000004719 Search for a local minimum. Step number 14 out of a maximum of 100 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 7 8 9 10 11 12 13 14 DE= -1.32D-07 DEPred=-7.40D-08 R= 1.78D+00 Trust test= 1.78D+00 RLast= 2.93D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00865 0.01234 0.02017 0.02555 0.03226 Eigenvalues --- 0.03482 0.03682 0.03905 0.04071 0.05189 Eigenvalues --- 0.05483 0.05892 0.06911 0.09007 0.09478 Eigenvalues --- 0.13407 0.15889 0.15891 0.15893 0.16581 Eigenvalues --- 0.17233 0.17390 0.18381 0.19215 0.20854 Eigenvalues --- 0.21596 0.24171 0.25398 0.25634 0.36597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.15953 -0.01080 -0.20722 0.06594 -0.00745 Iteration 1 RMS(Cart)= 0.00006081 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28918 0.00000 -0.00002 0.00002 0.00000 2.28918 R2 2.28914 0.00001 0.00000 0.00004 0.00004 2.28917 R3 2.28911 0.00002 0.00003 0.00005 0.00008 2.28919 R4 2.28914 0.00001 0.00000 0.00004 0.00003 2.28918 R5 3.31390 0.00000 0.00004 -0.00001 0.00003 3.31393 R6 3.31387 0.00000 -0.00014 0.00005 -0.00010 3.31377 R7 3.31385 0.00000 0.00009 -0.00007 0.00002 3.31387 R8 3.31403 -0.00001 -0.00015 0.00000 -0.00016 3.31387 R9 2.28915 0.00000 0.00004 -0.00002 0.00002 2.28917 R10 3.31386 0.00000 0.00006 -0.00004 0.00002 3.31388 R11 3.31374 0.00001 0.00005 -0.00001 0.00004 3.31378 R12 3.31380 0.00000 -0.00002 0.00001 -0.00001 3.31379 R13 3.31384 0.00000 0.00003 -0.00003 0.00000 3.31384 R14 3.31403 -0.00001 -0.00001 -0.00006 -0.00007 3.31396 R15 3.31409 -0.00001 -0.00002 -0.00006 -0.00008 3.31401 R16 3.31406 -0.00001 -0.00010 -0.00003 -0.00013 3.31393 R17 3.31403 -0.00002 -0.00009 -0.00006 -0.00016 3.31387 R18 2.28915 0.00000 0.00003 -0.00001 0.00001 2.28917 A1 1.57074 0.00000 0.00004 -0.00001 0.00003 1.57077 A2 2.35607 0.00000 0.00006 0.00005 0.00011 2.35618 A3 1.57082 0.00000 0.00004 -0.00002 0.00002 1.57084 A4 2.35624 0.00000 -0.00012 0.00001 -0.00011 2.35614 A5 2.35612 0.00000 0.00008 0.00001 0.00009 2.35621 A6 2.35637 0.00000 -0.00010 -0.00003 -0.00014 2.35624 A7 2.35615 0.00000 0.00002 -0.00003 -0.00001 2.35614 A8 2.35592 0.00000 0.00003 0.00008 0.00010 2.35603 A9 2.35641 0.00000 -0.00002 -0.00006 -0.00009 2.35632 A10 2.35615 0.00001 0.00006 0.00003 0.00009 2.35624 A11 1.57089 -0.00001 -0.00008 0.00000 -0.00009 1.57080 A12 1.57085 -0.00001 -0.00001 -0.00001 -0.00002 1.57083 A13 2.35626 0.00000 -0.00001 0.00000 -0.00001 2.35625 A14 2.35595 0.00000 0.00001 0.00007 0.00008 2.35604 A15 2.35642 0.00000 0.00000 -0.00008 -0.00007 2.35635 A16 2.35609 0.00000 0.00004 0.00000 0.00004 2.35613 A17 1.57083 0.00000 -0.00003 0.00000 -0.00003 1.57080 A18 1.57081 0.00000 -0.00002 0.00001 -0.00001 1.57080 A19 2.35654 0.00000 0.00001 -0.00011 -0.00010 2.35645 A20 2.35638 0.00000 -0.00008 -0.00002 -0.00010 2.35628 A21 2.35604 0.00000 0.00008 0.00002 0.00010 2.35613 A22 2.35581 0.00001 0.00007 0.00008 0.00015 2.35596 A23 1.57083 0.00000 -0.00007 0.00003 -0.00005 1.57078 A24 1.57077 0.00000 0.00000 0.00001 0.00001 1.57078 A25 2.35625 0.00000 0.00000 -0.00001 -0.00001 2.35624 A26 2.35622 0.00000 -0.00002 0.00003 0.00001 2.35623 A27 2.35622 0.00000 -0.00001 -0.00003 -0.00003 2.35618 A28 2.35615 0.00000 0.00001 0.00000 0.00000 2.35615 A29 1.57078 0.00000 0.00000 0.00002 0.00001 1.57080 A30 1.57075 0.00000 0.00003 0.00000 0.00002 1.57078 A31 1.57077 0.00001 0.00004 0.00000 0.00004 1.57082 A32 2.35632 -0.00001 -0.00011 -0.00003 -0.00014 2.35618 A33 1.57071 0.00001 0.00006 0.00000 0.00006 1.57077 A34 2.35611 0.00000 0.00003 0.00003 0.00006 2.35617 A35 2.35637 -0.00001 -0.00009 -0.00003 -0.00012 2.35625 A36 2.35609 0.00000 0.00007 0.00003 0.00009 2.35619 D1 3.14119 0.00001 0.00005 0.00010 0.00015 3.14134 D2 -0.00003 0.00000 0.00004 -0.00002 0.00003 0.00000 D3 -0.00045 0.00000 0.00013 0.00013 0.00025 -0.00020 D4 3.14151 0.00000 0.00012 0.00001 0.00013 -3.14154 D5 -3.14118 0.00000 -0.00002 -0.00011 -0.00013 -3.14132 D6 0.00000 0.00000 0.00003 0.00001 0.00004 0.00004 D7 0.00015 0.00000 0.00007 -0.00005 0.00003 0.00018 D8 3.14133 0.00000 0.00013 0.00007 0.00020 3.14153 D9 -3.14134 0.00000 -0.00010 -0.00003 -0.00014 -3.14148 D10 0.00000 0.00000 -0.00003 -0.00001 -0.00004 -0.00004 D11 0.00051 0.00000 -0.00020 -0.00010 -0.00030 0.00021 D12 -3.14133 0.00000 -0.00013 -0.00007 -0.00020 -3.14153 D13 3.14157 0.00000 0.00001 -0.00003 -0.00003 3.14154 D14 0.00003 0.00000 -0.00004 0.00002 -0.00003 0.00000 D15 0.00003 0.00000 -0.00007 -0.00006 -0.00013 -0.00010 D16 -3.14151 0.00000 -0.00012 -0.00001 -0.00013 3.14154 D17 0.00017 0.00000 0.00003 0.00002 0.00005 0.00022 D18 3.14159 0.00000 0.00004 0.00003 0.00007 -3.14152 D19 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D20 -0.00010 0.00000 0.00001 0.00000 0.00002 -0.00008 D21 -0.00058 0.00000 0.00004 0.00009 0.00013 -0.00046 D22 -3.14159 0.00000 -0.00004 -0.00003 -0.00007 3.14152 D23 3.14111 0.00001 0.00007 0.00011 0.00018 3.14129 D24 0.00010 0.00000 -0.00001 0.00000 -0.00002 0.00008 D25 -3.14119 -0.00001 -0.00005 -0.00010 -0.00015 -3.14134 D26 0.00019 0.00000 0.00004 -0.00006 -0.00003 0.00017 D27 0.00003 0.00000 -0.00004 0.00002 -0.00003 0.00000 D28 3.14141 0.00000 0.00004 0.00006 0.00010 3.14151 D29 -0.00008 0.00000 0.00002 0.00000 0.00001 -0.00006 D30 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D31 -3.14150 0.00000 0.00001 -0.00001 0.00000 -3.14150 D32 0.00010 0.00000 -0.00001 0.00000 -0.00002 0.00008 D33 3.14118 0.00000 0.00002 0.00011 0.00013 3.14132 D34 -0.00055 0.00001 0.00014 0.00016 0.00030 -0.00025 D35 0.00000 0.00000 -0.00003 -0.00001 -0.00004 -0.00004 D36 3.14146 0.00000 0.00008 0.00004 0.00012 3.14158 D37 0.00049 -0.00001 -0.00009 -0.00011 -0.00019 0.00030 D38 -3.14111 -0.00001 -0.00007 -0.00011 -0.00018 -3.14129 D39 3.14150 0.00000 -0.00001 0.00001 0.00000 3.14150 D40 -0.00010 0.00000 0.00001 0.00000 0.00002 -0.00008 D41 3.14134 0.00000 0.00010 0.00003 0.00014 3.14148 D42 -0.00011 0.00000 -0.00002 -0.00001 -0.00003 -0.00014 D43 0.00000 0.00000 0.00003 0.00001 0.00004 0.00004 D44 -3.14146 0.00000 -0.00009 -0.00004 -0.00012 -3.14158 D45 -3.14157 0.00000 -0.00001 0.00003 0.00003 -3.14154 D46 0.00023 0.00000 -0.00009 -0.00001 -0.00010 0.00013 D47 -0.00003 0.00000 0.00004 -0.00002 0.00003 0.00000 D48 -3.14141 0.00000 -0.00004 -0.00006 -0.00010 -3.14151 Item Value Threshold Converged? Maximum Force 0.000017 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000311 0.000060 NO RMS Displacement 0.000061 0.000040 NO Predicted change in Energy=-1.564188D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.144535 -0.578569 0.762485 2 1 0 2.312946 -0.614951 1.013640 3 1 0 2.298712 2.783348 1.699816 4 1 0 -1.158478 2.819767 1.448531 5 5 0 0.486441 0.857276 2.443337 6 5 0 1.448053 1.952579 1.468181 7 5 0 -0.300872 1.970989 1.341157 8 5 0 1.455221 0.233668 1.121303 9 5 0 -0.293762 0.252077 0.994124 10 5 0 0.667851 1.347374 0.019023 11 1 0 0.756405 1.586807 -1.165147 12 1 0 0.397837 0.617947 3.627525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.466782 0.000000 3 H 4.902757 3.466912 0.000000 4 H 3.466921 4.902775 3.466501 0.000000 5 B 2.747180 2.747290 2.747163 2.747138 0.000000 6 B 3.691373 2.747154 1.211385 2.747072 1.753658 7 B 2.747157 3.691395 2.747071 1.211380 1.753573 8 B 2.747219 1.211379 2.747185 3.691396 1.753623 9 B 1.211381 2.747189 3.691376 2.747226 1.753625 10 B 2.747132 2.747056 2.747143 2.747164 2.480000 11 H 3.466726 3.466651 3.466762 3.466739 3.691376 12 H 3.466846 3.466998 3.466749 3.466719 1.211375 6 7 8 9 10 6 B 0.000000 7 B 1.753629 0.000000 8 B 1.753576 2.480016 0.000000 9 B 2.479991 1.753608 1.753698 0.000000 10 B 1.753581 1.753670 1.753657 1.753623 0.000000 11 H 2.747104 2.747179 2.747214 2.747145 1.211375 12 H 2.747174 2.747070 2.747159 2.747175 3.691376 11 12 11 H 0.000000 12 H 4.902751 0.000000 Symmetry turned off by external request. Stoichiometry B6H6(2-) Framework group C1[X(B6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4971170 5.4969880 5.4969503 Standard basis: 3-21G (6D, 7F) 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 149.2083929868 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 66 RedAO= T EigKep= 1.26D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_Borane1_OPT_3_21G.chk" B after Tr= -0.000051 0.000018 -0.000002 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3366266. 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) = -151.800319375 A.U. after 8 cycles NFock= 8 Conv=0.25D-09 -V/T= 2.0067 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 0.000001765 -0.000000561 0.000002012 2 1 -0.000000489 -0.000000241 0.000012746 3 1 0.000002634 -0.000005628 -0.000001038 4 1 -0.000004697 -0.000006876 0.000000903 5 5 0.000008659 -0.000005109 0.000012490 6 5 -0.000002694 0.000012526 0.000007366 7 5 0.000010718 0.000008850 -0.000012094 8 5 -0.000016796 -0.000002300 -0.000020153 9 5 0.000010161 0.000000580 -0.000004437 10 5 -0.000011969 0.000002634 0.000002727 11 1 0.000001392 -0.000001957 -0.000000466 12 1 0.000001317 -0.000001919 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020153 RMS 0.000007603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009140 RMS 0.000002342 Search for a local minimum. Step number 15 out of a maximum of 100 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 7 8 9 10 11 12 13 14 15 DE= -1.94D-08 DEPred=-1.56D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.00D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00857 0.01102 0.01994 0.02418 0.02848 Eigenvalues --- 0.03266 0.03594 0.03905 0.04060 0.04784 Eigenvalues --- 0.05466 0.05644 0.06928 0.09311 0.09691 Eigenvalues --- 0.13408 0.15891 0.15892 0.15894 0.17135 Eigenvalues --- 0.17379 0.18257 0.18635 0.19805 0.21140 Eigenvalues --- 0.22044 0.24611 0.25489 0.25760 0.36315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.77197 -0.76626 -0.19902 0.24585 -0.05254 Iteration 1 RMS(Cart)= 0.00003900 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28918 0.00000 0.00001 -0.00002 -0.00001 2.28917 R2 2.28917 0.00000 0.00001 -0.00001 0.00000 2.28917 R3 2.28919 0.00000 0.00000 -0.00001 -0.00001 2.28918 R4 2.28918 0.00000 0.00001 -0.00001 -0.00001 2.28917 R5 3.31393 0.00000 0.00001 -0.00001 0.00000 3.31393 R6 3.31377 0.00001 0.00002 0.00003 0.00004 3.31382 R7 3.31387 0.00000 -0.00005 0.00001 -0.00003 3.31383 R8 3.31387 0.00000 -0.00004 0.00003 -0.00001 3.31386 R9 2.28917 0.00000 0.00000 0.00000 0.00000 2.28917 R10 3.31388 0.00000 -0.00003 0.00003 0.00000 3.31387 R11 3.31378 0.00000 -0.00001 0.00003 0.00002 3.31380 R12 3.31379 0.00000 0.00000 0.00003 0.00003 3.31381 R13 3.31384 0.00000 -0.00003 0.00003 0.00000 3.31384 R14 3.31396 -0.00001 -0.00005 -0.00001 -0.00006 3.31389 R15 3.31401 -0.00001 -0.00005 -0.00004 -0.00009 3.31392 R16 3.31393 0.00000 -0.00006 0.00003 -0.00003 3.31390 R17 3.31387 0.00000 -0.00009 0.00003 -0.00006 3.31381 R18 2.28917 0.00000 0.00000 0.00000 0.00000 2.28917 A1 1.57077 0.00000 -0.00001 0.00001 0.00000 1.57077 A2 2.35618 0.00000 0.00004 0.00000 0.00004 2.35622 A3 1.57084 0.00000 -0.00001 -0.00001 -0.00002 1.57082 A4 2.35614 0.00000 0.00002 -0.00001 0.00001 2.35614 A5 2.35621 0.00000 -0.00001 0.00002 0.00001 2.35622 A6 2.35624 0.00000 -0.00004 0.00000 -0.00004 2.35620 A7 2.35614 0.00000 -0.00002 -0.00001 -0.00002 2.35612 A8 2.35603 0.00000 0.00009 0.00001 0.00010 2.35612 A9 2.35632 0.00000 -0.00008 0.00000 -0.00008 2.35625 A10 2.35624 0.00000 0.00004 0.00000 0.00004 2.35628 A11 1.57080 0.00000 -0.00002 0.00001 -0.00002 1.57079 A12 1.57083 0.00000 -0.00001 -0.00001 -0.00002 1.57081 A13 2.35625 0.00000 -0.00001 -0.00002 -0.00003 2.35623 A14 2.35604 0.00000 0.00007 0.00003 0.00010 2.35614 A15 2.35635 0.00000 -0.00008 -0.00002 -0.00010 2.35626 A16 2.35613 0.00000 0.00002 0.00001 0.00003 2.35616 A17 1.57080 0.00000 -0.00001 0.00001 0.00000 1.57080 A18 1.57080 0.00000 0.00000 -0.00001 0.00000 1.57079 A19 2.35645 -0.00001 -0.00009 -0.00004 -0.00013 2.35632 A20 2.35628 0.00000 -0.00002 -0.00004 -0.00005 2.35622 A21 2.35613 0.00000 0.00001 0.00002 0.00004 2.35617 A22 2.35596 0.00000 0.00008 0.00004 0.00012 2.35608 A23 1.57078 0.00000 0.00001 0.00000 0.00001 1.57079 A24 1.57078 0.00000 0.00000 0.00001 0.00002 1.57079 A25 2.35624 0.00000 -0.00003 0.00000 -0.00003 2.35621 A26 2.35623 0.00000 0.00005 -0.00003 0.00002 2.35624 A27 2.35618 0.00000 -0.00005 0.00003 -0.00003 2.35615 A28 2.35615 0.00000 0.00001 0.00001 0.00002 2.35617 A29 1.57080 0.00000 0.00002 0.00000 0.00001 1.57081 A30 1.57078 0.00000 0.00000 0.00001 0.00001 1.57079 A31 1.57082 0.00000 0.00001 -0.00001 0.00001 1.57082 A32 2.35618 0.00000 -0.00001 -0.00002 -0.00003 2.35616 A33 1.57077 0.00000 0.00001 0.00000 0.00001 1.57078 A34 2.35617 0.00000 0.00003 0.00002 0.00004 2.35621 A35 2.35625 0.00000 -0.00003 -0.00002 -0.00006 2.35620 A36 2.35619 0.00000 -0.00001 0.00003 0.00002 2.35621 D1 3.14134 0.00000 0.00012 0.00002 0.00014 3.14149 D2 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 D3 -0.00020 0.00000 0.00011 0.00003 0.00015 -0.00005 D4 -3.14154 0.00000 -0.00002 0.00003 0.00001 -3.14153 D5 -3.14132 0.00000 -0.00012 -0.00005 -0.00016 -3.14148 D6 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00003 D7 0.00018 0.00000 -0.00006 -0.00003 -0.00009 0.00009 D8 3.14153 0.00000 0.00008 0.00000 0.00007 -3.14158 D9 -3.14148 0.00000 -0.00002 -0.00004 -0.00007 -3.14155 D10 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00003 D11 0.00021 0.00000 -0.00008 -0.00006 -0.00014 0.00007 D12 -3.14153 0.00000 -0.00008 0.00000 -0.00007 3.14158 D13 3.14154 0.00000 -0.00007 0.00004 -0.00003 3.14151 D14 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 D15 -0.00010 0.00000 -0.00006 0.00003 -0.00003 -0.00013 D16 3.14154 0.00000 0.00002 -0.00003 -0.00001 3.14153 D17 0.00022 0.00000 0.00001 -0.00003 -0.00002 0.00020 D18 -3.14152 0.00000 0.00003 0.00001 0.00004 -3.14149 D19 -3.14152 0.00000 -0.00001 -0.00003 -0.00004 -3.14156 D20 -0.00008 0.00000 0.00000 0.00001 0.00002 -0.00007 D21 -0.00046 0.00000 0.00008 0.00005 0.00014 -0.00032 D22 3.14152 0.00000 -0.00003 -0.00001 -0.00004 3.14149 D23 3.14129 0.00000 0.00011 0.00005 0.00016 3.14144 D24 0.00008 0.00000 0.00000 -0.00001 -0.00002 0.00007 D25 -3.14134 0.00000 -0.00012 -0.00002 -0.00014 -3.14149 D26 0.00017 0.00000 -0.00008 0.00003 -0.00005 0.00012 D27 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 D28 3.14151 0.00000 0.00005 0.00003 0.00009 -3.14159 D29 -0.00006 0.00000 -0.00001 0.00002 0.00002 -0.00005 D30 3.14152 0.00000 0.00001 0.00003 0.00004 3.14156 D31 -3.14150 0.00000 -0.00002 -0.00002 -0.00004 -3.14154 D32 0.00008 0.00000 0.00000 -0.00001 -0.00002 0.00007 D33 3.14132 0.00000 0.00012 0.00005 0.00016 3.14148 D34 -0.00025 0.00000 0.00013 0.00007 0.00019 -0.00006 D35 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00003 D36 3.14158 0.00000 -0.00001 0.00004 0.00003 -3.14157 D37 0.00030 0.00000 -0.00009 -0.00004 -0.00013 0.00017 D38 -3.14129 0.00000 -0.00011 -0.00004 -0.00016 -3.14144 D39 3.14150 0.00000 0.00002 0.00002 0.00004 3.14154 D40 -0.00008 0.00000 0.00000 0.00001 0.00002 -0.00007 D41 3.14148 0.00000 0.00002 0.00004 0.00007 3.14155 D42 -0.00014 0.00000 0.00002 0.00002 0.00004 -0.00010 D43 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00003 D44 -3.14158 0.00000 0.00001 -0.00004 -0.00003 3.14157 D45 -3.14154 0.00000 0.00007 -0.00004 0.00003 -3.14151 D46 0.00013 0.00000 0.00003 -0.00009 -0.00007 0.00007 D47 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 D48 -3.14151 0.00000 -0.00006 -0.00003 -0.00009 3.14159 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000172 0.000060 NO RMS Displacement 0.000039 0.000040 YES Predicted change in Energy=-3.022353D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.144508 -0.578561 0.762511 2 1 0 2.312927 -0.614928 1.013731 3 1 0 2.298796 2.783280 1.699822 4 1 0 -1.158554 2.819705 1.448531 5 5 0 0.486466 0.857284 2.443323 6 5 0 1.448059 1.952604 1.468169 7 5 0 -0.300864 1.971019 1.341140 8 5 0 1.455187 0.233688 1.121265 9 5 0 -0.293752 0.252106 0.994116 10 5 0 0.667812 1.347399 0.019019 11 1 0 0.756407 1.586807 -1.165153 12 1 0 0.397843 0.617910 3.627500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.466741 0.000000 3 H 4.902741 3.466805 0.000000 4 H 3.466847 4.902748 3.466662 0.000000 5 B 2.747154 2.747199 2.747143 2.747143 0.000000 6 B 3.691362 2.747132 1.211379 2.747122 1.753656 7 B 2.747163 3.691372 2.747117 1.211376 1.753596 8 B 2.747156 1.211376 2.747148 3.691372 1.753605 9 B 1.211377 2.747163 3.691364 2.747170 1.753620 10 B 2.747108 2.747104 2.747173 2.747144 2.479989 11 H 3.466726 3.466688 3.466784 3.466765 3.691364 12 H 3.466778 3.466876 3.466755 3.466723 1.211375 6 7 8 9 10 6 B 0.000000 7 B 1.753627 0.000000 8 B 1.753586 2.479996 0.000000 9 B 2.479985 1.753607 1.753651 0.000000 10 B 1.753594 1.753636 1.753640 1.753592 0.000000 11 H 2.747103 2.747171 2.747167 2.747126 1.211375 12 H 2.747193 2.747095 2.747147 2.747149 3.691364 11 12 11 H 0.000000 12 H 4.902739 0.000000 Symmetry turned off by external request. Stoichiometry B6H6(2-) Framework group C1[X(B6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4971148 5.4970544 5.4970453 Standard basis: 3-21G (6D, 7F) 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 149.2090979876 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 66 RedAO= T EigKep= 1.26D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_Borane1_OPT_3_21G.chk" B after Tr= -0.000027 0.000037 -0.000017 Rot= 1.000000 -0.000001 -0.000004 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3366266. 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) = -151.800319382 A.U. after 7 cycles NFock= 7 Conv=0.27D-09 -V/T= 2.0067 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 -0.000001126 0.000000073 0.000000564 2 1 0.000000191 -0.000000813 0.000005740 3 1 0.000001329 -0.000001048 -0.000002657 4 1 -0.000002648 -0.000002461 0.000000449 5 5 0.000002147 -0.000000517 0.000009322 6 5 -0.000003917 0.000005058 0.000009240 7 5 0.000004535 0.000006298 -0.000003282 8 5 -0.000005342 -0.000003712 -0.000011115 9 5 0.000002940 -0.000005758 0.000000191 10 5 0.000000472 0.000004270 -0.000008290 11 1 -0.000000864 -0.000000715 -0.000000682 12 1 0.000002283 -0.000000675 0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011115 RMS 0.000004249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004227 RMS 0.000001236 Search for a local minimum. Step number 16 out of a maximum of 100 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 7 8 9 10 11 12 13 14 15 16 DE= -6.83D-09 DEPred=-3.02D-09 R= 2.26D+00 Trust test= 2.26D+00 RLast= 6.56D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00859 0.01029 0.01689 0.02100 0.02590 Eigenvalues --- 0.03333 0.03580 0.03914 0.04072 0.04572 Eigenvalues --- 0.05479 0.05789 0.06904 0.09348 0.09544 Eigenvalues --- 0.13363 0.15890 0.15891 0.15895 0.17296 Eigenvalues --- 0.17620 0.18117 0.18803 0.19763 0.20871 Eigenvalues --- 0.21600 0.24246 0.25286 0.25766 0.35463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.62167 -0.70839 0.05134 0.05046 -0.01507 Iteration 1 RMS(Cart)= 0.00002374 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28917 0.00000 -0.00001 0.00001 0.00000 2.28917 R2 2.28917 0.00000 0.00000 0.00001 0.00000 2.28917 R3 2.28918 0.00000 0.00000 0.00000 0.00000 2.28918 R4 2.28917 0.00000 0.00000 0.00001 0.00000 2.28917 R5 3.31393 0.00000 -0.00001 0.00000 -0.00001 3.31392 R6 3.31382 0.00000 0.00005 0.00000 0.00005 3.31386 R7 3.31383 0.00000 -0.00003 0.00003 0.00000 3.31383 R8 3.31386 0.00000 0.00002 0.00000 0.00002 3.31388 R9 2.28917 0.00000 0.00000 0.00000 0.00000 2.28917 R10 3.31387 0.00000 -0.00002 0.00000 -0.00001 3.31386 R11 3.31380 0.00000 0.00001 0.00002 0.00003 3.31383 R12 3.31381 0.00000 0.00002 0.00001 0.00003 3.31385 R13 3.31384 0.00000 0.00000 0.00002 0.00001 3.31385 R14 3.31389 0.00000 -0.00003 0.00001 -0.00001 3.31388 R15 3.31392 0.00000 -0.00004 -0.00001 -0.00004 3.31388 R16 3.31390 0.00000 0.00000 0.00000 0.00000 3.31390 R17 3.31381 0.00000 -0.00001 0.00003 0.00001 3.31382 R18 2.28917 0.00000 0.00000 0.00000 0.00000 2.28917 A1 1.57077 0.00000 -0.00001 0.00001 0.00000 1.57077 A2 2.35622 0.00000 0.00001 -0.00001 0.00001 2.35622 A3 1.57082 0.00000 -0.00002 0.00000 -0.00002 1.57080 A4 2.35614 0.00000 0.00002 0.00000 0.00002 2.35616 A5 2.35622 0.00000 0.00000 0.00000 0.00000 2.35622 A6 2.35620 0.00000 -0.00001 0.00000 0.00000 2.35620 A7 2.35612 0.00000 -0.00002 0.00001 -0.00001 2.35611 A8 2.35612 0.00000 0.00005 0.00001 0.00005 2.35617 A9 2.35625 0.00000 -0.00004 -0.00001 -0.00004 2.35621 A10 2.35628 0.00000 0.00001 -0.00001 0.00000 2.35628 A11 1.57079 0.00000 0.00001 0.00000 0.00001 1.57080 A12 1.57081 0.00000 -0.00001 0.00000 -0.00001 1.57080 A13 2.35623 0.00000 -0.00001 -0.00001 -0.00001 2.35621 A14 2.35614 0.00000 0.00005 0.00001 0.00006 2.35620 A15 2.35626 0.00000 -0.00005 -0.00001 -0.00006 2.35619 A16 2.35616 0.00000 0.00000 0.00001 0.00001 2.35617 A17 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A18 1.57079 0.00000 0.00000 0.00000 0.00000 1.57079 A19 2.35632 0.00000 -0.00007 -0.00002 -0.00009 2.35623 A20 2.35622 0.00000 -0.00002 -0.00001 -0.00003 2.35620 A21 2.35617 0.00000 0.00001 0.00001 0.00002 2.35619 A22 2.35608 0.00000 0.00006 0.00002 0.00007 2.35615 A23 1.57079 0.00000 0.00002 0.00000 0.00002 1.57081 A24 1.57079 0.00000 0.00001 0.00000 0.00001 1.57080 A25 2.35621 0.00000 -0.00001 0.00000 -0.00001 2.35619 A26 2.35624 0.00000 0.00001 -0.00001 0.00000 2.35624 A27 2.35615 0.00000 -0.00001 0.00001 0.00000 2.35615 A28 2.35617 0.00000 0.00000 0.00000 0.00001 2.35618 A29 1.57081 0.00000 0.00001 0.00000 0.00000 1.57081 A30 1.57079 0.00000 0.00000 0.00000 0.00000 1.57079 A31 1.57082 0.00000 0.00000 -0.00001 -0.00001 1.57081 A32 2.35616 0.00000 0.00000 0.00001 0.00000 2.35616 A33 1.57078 0.00000 0.00000 0.00000 0.00000 1.57078 A34 2.35621 0.00000 0.00002 0.00000 0.00002 2.35623 A35 2.35620 0.00000 -0.00001 0.00000 -0.00002 2.35618 A36 2.35621 0.00000 0.00001 0.00000 0.00001 2.35622 D1 3.14149 0.00000 0.00007 0.00001 0.00008 3.14156 D2 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D3 -0.00005 0.00000 0.00007 0.00000 0.00007 0.00001 D4 -3.14153 0.00000 -0.00001 -0.00001 -0.00002 -3.14155 D5 -3.14148 0.00000 -0.00008 -0.00002 -0.00011 -3.14159 D6 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00002 D7 0.00009 0.00000 -0.00005 -0.00003 -0.00008 0.00001 D8 -3.14158 0.00000 0.00002 -0.00001 0.00001 -3.14157 D9 -3.14155 0.00000 -0.00002 -0.00002 -0.00004 -3.14158 D10 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00002 D11 0.00007 0.00000 -0.00005 -0.00001 -0.00006 0.00001 D12 3.14158 0.00000 -0.00002 0.00001 -0.00001 3.14157 D13 3.14151 0.00000 -0.00001 0.00002 0.00001 3.14153 D14 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D15 -0.00013 0.00000 -0.00001 0.00003 0.00002 -0.00011 D16 3.14153 0.00000 0.00001 0.00001 0.00002 3.14155 D17 0.00020 0.00000 -0.00001 -0.00002 -0.00003 0.00017 D18 -3.14149 0.00000 0.00001 -0.00001 0.00001 -3.14148 D19 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D20 -0.00007 0.00000 0.00001 0.00001 0.00002 -0.00005 D21 -0.00032 0.00000 0.00007 0.00004 0.00012 -0.00020 D22 3.14149 0.00000 -0.00001 0.00001 -0.00001 3.14148 D23 3.14144 0.00000 0.00008 0.00003 0.00010 3.14154 D24 0.00007 0.00000 -0.00001 -0.00001 -0.00002 0.00005 D25 -3.14149 0.00000 -0.00007 -0.00001 -0.00008 -3.14156 D26 0.00012 0.00000 -0.00004 -0.00002 -0.00005 0.00007 D27 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D28 -3.14159 0.00000 0.00004 -0.00001 0.00003 -3.14155 D29 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D30 3.14156 0.00000 0.00001 0.00000 0.00001 3.14157 D31 -3.14154 0.00000 -0.00002 -0.00001 -0.00003 -3.14157 D32 0.00007 0.00000 -0.00001 -0.00001 -0.00002 0.00005 D33 3.14148 0.00000 0.00008 0.00002 0.00011 3.14159 D34 -0.00006 0.00000 0.00009 0.00001 0.00010 0.00005 D35 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00002 D36 -3.14157 0.00000 0.00002 0.00000 0.00001 -3.14156 D37 0.00017 0.00000 -0.00007 -0.00003 -0.00010 0.00007 D38 -3.14144 0.00000 -0.00008 -0.00003 -0.00010 -3.14154 D39 3.14154 0.00000 0.00002 0.00001 0.00003 3.14157 D40 -0.00007 0.00000 0.00001 0.00001 0.00002 -0.00005 D41 3.14155 0.00000 0.00002 0.00002 0.00004 3.14158 D42 -0.00010 0.00000 0.00001 0.00003 0.00004 -0.00006 D43 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00002 D44 3.14157 0.00000 -0.00002 0.00000 -0.00001 3.14156 D45 -3.14151 0.00000 0.00001 -0.00002 -0.00001 -3.14153 D46 0.00007 0.00000 -0.00002 -0.00002 -0.00004 0.00003 D47 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D48 3.14159 0.00000 -0.00004 0.00001 -0.00003 3.14155 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000115 0.000060 NO RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-1.326801D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.144513 -0.578553 0.762523 2 1 0 2.312915 -0.614929 1.013792 3 1 0 2.298837 2.783248 1.699831 4 1 0 -1.158607 2.819666 1.448518 5 5 0 0.486484 0.857288 2.443325 6 5 0 1.448055 1.952618 1.468174 7 5 0 -0.300861 1.971036 1.341126 8 5 0 1.455167 0.233693 1.121240 9 5 0 -0.293750 0.252114 0.994110 10 5 0 0.667802 1.347419 0.019005 11 1 0 0.756411 1.586821 -1.165168 12 1 0 0.397877 0.617891 3.627499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.466737 0.000000 3 H 4.902745 3.466765 0.000000 4 H 3.466797 4.902744 3.466756 0.000000 5 B 2.747159 2.747151 2.747131 2.747161 0.000000 6 B 3.691365 2.747134 1.211379 2.747152 1.753650 7 B 2.747168 3.691367 2.747141 1.211377 1.753622 8 B 2.747136 1.211377 2.747140 3.691367 1.753604 9 B 1.211379 2.747154 3.691366 2.747142 1.753631 10 B 2.747120 2.747145 2.747190 2.747143 2.480007 11 H 3.466749 3.466738 3.466804 3.466779 3.691382 12 H 3.466775 3.466797 3.466745 3.466758 1.211375 6 7 8 9 10 6 B 0.000000 7 B 1.753621 0.000000 8 B 1.753602 2.479989 0.000000 9 B 2.479987 1.753614 1.753629 0.000000 10 B 1.753612 1.753628 1.753640 1.753598 0.000000 11 H 2.747120 2.747172 2.747158 2.747137 1.211375 12 H 2.747190 2.747132 2.747145 2.747158 3.691382 11 12 11 H 0.000000 12 H 4.902757 0.000000 Symmetry turned off by external request. Stoichiometry B6H6(2-) Framework group C1[X(B6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4970796 5.4970501 5.4970288 Standard basis: 3-21G (6D, 7F) 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 149.2088522836 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 66 RedAO= T EigKep= 1.26D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\3rdyearminiproject\MAM_Borane1_OPT_3_21G.chk" B after Tr= -0.000010 0.000021 -0.000013 Rot= 1.000000 -0.000001 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3366266. 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) = -151.800319384 A.U. after 7 cycles NFock= 7 Conv=0.25D-09 -V/T= 2.0067 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 -0.000001117 0.000000980 0.000000019 2 1 0.000000141 0.000000082 0.000001688 3 1 0.000000082 0.000000472 -0.000003271 4 1 -0.000000381 -0.000000498 0.000000421 5 5 -0.000002089 0.000002087 0.000001540 6 5 -0.000002507 0.000001151 0.000007269 7 5 0.000000526 0.000002208 0.000001111 8 5 -0.000000294 -0.000003185 -0.000006293 9 5 0.000001029 -0.000005082 0.000003296 10 5 0.000004617 0.000002085 -0.000005678 11 1 -0.000001656 -0.000000231 -0.000000279 12 1 0.000001648 -0.000000071 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007269 RMS 0.000002612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002770 RMS 0.000000643 Search for a local minimum. Step number 17 out of a maximum of 100 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 7 8 9 10 11 12 13 14 15 16 17 DE= -1.90D-09 DEPred=-1.33D-09 R= 1.43D+00 Trust test= 1.43D+00 RLast= 3.98D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00848 0.00993 0.01462 0.02088 0.02543 Eigenvalues --- 0.03412 0.03580 0.03935 0.04077 0.04490 Eigenvalues --- 0.05496 0.05871 0.06906 0.08223 0.09586 Eigenvalues --- 0.13525 0.15623 0.15891 0.15893 0.15902 Eigenvalues --- 0.17318 0.18495 0.18898 0.20063 0.20949 Eigenvalues --- 0.21542 0.23784 0.25159 0.25865 0.34914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.86578 -1.24175 0.39010 0.00027 -0.01439 Iteration 1 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28917 0.00000 0.00001 -0.00001 0.00000 2.28917 R2 2.28917 0.00000 0.00000 0.00000 0.00000 2.28917 R3 2.28918 0.00000 0.00000 0.00000 0.00000 2.28917 R4 2.28917 0.00000 0.00000 0.00000 0.00000 2.28917 R5 3.31392 0.00000 -0.00001 -0.00001 -0.00001 3.31390 R6 3.31386 0.00000 0.00002 -0.00001 0.00001 3.31388 R7 3.31383 0.00000 0.00001 0.00001 0.00003 3.31386 R8 3.31388 0.00000 0.00002 -0.00001 0.00000 3.31389 R9 2.28917 0.00000 0.00000 0.00000 0.00000 2.28917 R10 3.31386 0.00000 -0.00001 0.00000 -0.00001 3.31386 R11 3.31383 0.00000 0.00002 0.00000 0.00002 3.31385 R12 3.31385 0.00000 0.00002 0.00000 0.00002 3.31386 R13 3.31385 0.00000 0.00001 0.00000 0.00001 3.31386 R14 3.31388 0.00000 0.00001 0.00000 0.00001 3.31389 R15 3.31388 0.00000 0.00000 -0.00001 -0.00001 3.31387 R16 3.31390 0.00000 0.00000 -0.00001 0.00000 3.31389 R17 3.31382 0.00000 0.00003 0.00001 0.00003 3.31385 R18 2.28917 0.00000 0.00000 0.00000 0.00000 2.28917 A1 1.57077 0.00000 0.00000 0.00000 0.00001 1.57077 A2 2.35622 0.00000 0.00000 -0.00001 -0.00001 2.35621 A3 1.57080 0.00000 -0.00001 0.00000 -0.00001 1.57079 A4 2.35616 0.00000 0.00001 0.00001 0.00002 2.35618 A5 2.35622 0.00000 0.00000 -0.00001 -0.00001 2.35621 A6 2.35620 0.00000 0.00000 0.00000 0.00000 2.35620 A7 2.35611 0.00000 0.00000 0.00001 0.00001 2.35612 A8 2.35617 0.00000 0.00001 0.00000 0.00001 2.35619 A9 2.35621 0.00000 -0.00001 0.00000 -0.00001 2.35620 A10 2.35628 0.00000 -0.00001 -0.00001 -0.00002 2.35626 A11 1.57080 0.00000 0.00001 0.00000 0.00001 1.57080 A12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A13 2.35621 0.00000 0.00000 -0.00001 0.00000 2.35621 A14 2.35620 0.00000 0.00002 0.00000 0.00002 2.35622 A15 2.35619 0.00000 -0.00002 0.00000 -0.00002 2.35617 A16 2.35617 0.00000 0.00000 0.00001 0.00000 2.35617 A17 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A18 1.57079 0.00000 0.00000 0.00000 0.00000 1.57079 A19 2.35623 0.00000 -0.00003 0.00000 -0.00003 2.35619 A20 2.35620 0.00000 -0.00001 -0.00001 -0.00001 2.35619 A21 2.35619 0.00000 0.00001 0.00000 0.00001 2.35620 A22 2.35615 0.00000 0.00002 0.00001 0.00003 2.35618 A23 1.57081 0.00000 0.00001 0.00000 0.00000 1.57081 A24 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A25 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 A26 2.35624 0.00000 -0.00001 -0.00001 -0.00002 2.35622 A27 2.35615 0.00000 0.00001 0.00001 0.00002 2.35617 A28 2.35618 0.00000 0.00000 0.00000 0.00000 2.35618 A29 1.57081 0.00000 0.00000 0.00000 0.00000 1.57081 A30 1.57079 0.00000 0.00000 0.00000 0.00000 1.57079 A31 1.57081 0.00000 -0.00001 0.00000 -0.00001 1.57080 A32 2.35616 0.00000 0.00000 0.00001 0.00001 2.35617 A33 1.57078 0.00000 0.00000 0.00000 0.00000 1.57078 A34 2.35623 0.00000 0.00000 0.00000 -0.00001 2.35622 A35 2.35618 0.00000 0.00000 0.00000 0.00000 2.35619 A36 2.35622 0.00000 0.00001 -0.00001 0.00000 2.35622 D1 3.14156 0.00000 0.00002 0.00001 0.00002 3.14159 D2 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D3 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 D4 -3.14155 0.00000 -0.00001 -0.00001 -0.00002 -3.14157 D5 -3.14159 0.00000 -0.00003 -0.00001 -0.00004 3.14156 D6 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D7 0.00001 0.00000 -0.00003 -0.00001 -0.00004 -0.00003 D8 -3.14157 0.00000 -0.00001 -0.00001 -0.00001 -3.14158 D9 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14158 D10 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D11 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 D12 3.14157 0.00000 0.00001 0.00001 0.00001 3.14158 D13 3.14153 0.00000 0.00002 0.00001 0.00003 3.14156 D14 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D15 -0.00011 0.00000 0.00002 0.00002 0.00005 -0.00006 D16 3.14155 0.00000 0.00001 0.00001 0.00002 3.14157 D17 0.00017 0.00000 -0.00001 -0.00002 -0.00003 0.00014 D18 -3.14148 0.00000 0.00000 -0.00001 -0.00002 -3.14150 D19 -3.14157 0.00000 0.00001 0.00000 0.00000 -3.14157 D20 -0.00005 0.00000 0.00001 0.00001 0.00002 -0.00003 D21 -0.00020 0.00000 0.00005 0.00003 0.00008 -0.00012 D22 3.14148 0.00000 0.00000 0.00001 0.00002 3.14150 D23 3.14154 0.00000 0.00004 0.00001 0.00005 3.14159 D24 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00003 D25 -3.14156 0.00000 -0.00002 -0.00001 -0.00002 -3.14159 D26 0.00007 0.00000 -0.00003 -0.00001 -0.00004 0.00003 D27 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D28 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D29 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D30 3.14157 0.00000 -0.00001 0.00000 0.00000 3.14157 D31 -3.14157 0.00000 0.00000 0.00000 -0.00001 -3.14157 D32 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00003 D33 3.14159 0.00000 0.00003 0.00001 0.00004 -3.14156 D34 0.00005 0.00000 0.00003 -0.00001 0.00002 0.00007 D35 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D36 -3.14156 0.00000 0.00001 -0.00002 -0.00001 -3.14157 D37 0.00007 0.00000 -0.00005 -0.00001 -0.00006 0.00001 D38 -3.14154 0.00000 -0.00004 -0.00001 -0.00005 -3.14159 D39 3.14157 0.00000 0.00000 0.00000 0.00001 3.14157 D40 -0.00005 0.00000 0.00001 0.00001 0.00002 -0.00003 D41 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14158 D42 -0.00006 0.00000 0.00001 0.00003 0.00004 -0.00002 D43 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D44 3.14156 0.00000 -0.00001 0.00002 0.00001 3.14157 D45 -3.14153 0.00000 -0.00002 -0.00001 -0.00003 -3.14156 D46 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D47 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D48 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000039 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-2.517448D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.2114 -DE/DX = 0.0 ! ! R2 R(2,8) 1.2114 -DE/DX = 0.0 ! ! R3 R(3,6) 1.2114 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2114 -DE/DX = 0.0 ! ! R5 R(5,6) 1.7536 -DE/DX = 0.0 ! ! R6 R(5,7) 1.7536 -DE/DX = 0.0 ! ! R7 R(5,8) 1.7536 -DE/DX = 0.0 ! ! R8 R(5,9) 1.7536 -DE/DX = 0.0 ! ! R9 R(5,12) 1.2114 -DE/DX = 0.0 ! ! R10 R(6,7) 1.7536 -DE/DX = 0.0 ! ! R11 R(6,8) 1.7536 -DE/DX = 0.0 ! ! R12 R(6,10) 1.7536 -DE/DX = 0.0 ! ! R13 R(7,9) 1.7536 -DE/DX = 0.0 ! ! R14 R(7,10) 1.7536 -DE/DX = 0.0 ! ! R15 R(8,9) 1.7536 -DE/DX = 0.0 ! ! R16 R(8,10) 1.7536 -DE/DX = 0.0 ! ! R17 R(9,10) 1.7536 -DE/DX = 0.0 ! ! R18 R(10,11) 1.2114 -DE/DX = 0.0 ! ! A1 A(6,5,9) 89.9984 -DE/DX = 0.0 ! ! A2 A(6,5,12) 135.0016 -DE/DX = 0.0 ! ! A3 A(7,5,8) 90.0003 -DE/DX = 0.0 ! ! A4 A(7,5,12) 134.9983 -DE/DX = 0.0 ! ! A5 A(8,5,12) 135.0014 -DE/DX = 0.0 ! ! A6 A(9,5,12) 135.0 -DE/DX = 0.0 ! ! A7 A(3,6,5) 134.995 -DE/DX = 0.0 ! ! A8 A(3,6,7) 134.9989 -DE/DX = 0.0 ! ! A9 A(3,6,8) 135.0007 -DE/DX = 0.0 ! ! A10 A(3,6,10) 135.005 -DE/DX = 0.0 ! ! A11 A(5,6,10) 89.9999 -DE/DX = 0.0 ! ! A12 A(7,6,8) 90.0004 -DE/DX = 0.0 ! ! A13 A(4,7,5) 135.0012 -DE/DX = 0.0 ! ! A14 A(4,7,6) 135.0003 -DE/DX = 0.0 ! ! A15 A(4,7,9) 134.9999 -DE/DX = 0.0 ! ! A16 A(4,7,10) 134.9985 -DE/DX = 0.0 ! ! A17 A(5,7,10) 90.0003 -DE/DX = 0.0 ! ! A18 A(6,7,9) 89.9999 -DE/DX = 0.0 ! ! A19 A(2,8,5) 135.0018 -DE/DX = 0.0 ! ! A20 A(2,8,6) 135.0003 -DE/DX = 0.0 ! ! A21 A(2,8,9) 134.9997 -DE/DX = 0.0 ! ! A22 A(2,8,10) 134.9977 -DE/DX = 0.0 ! ! A23 A(5,8,10) 90.0005 -DE/DX = 0.0 ! ! A24 A(6,8,9) 90.0 -DE/DX = 0.0 ! ! A25 A(1,9,5) 134.9999 -DE/DX = 0.0 ! ! A26 A(1,9,7) 135.0025 -DE/DX = 0.0 ! ! A27 A(1,9,8) 134.9977 -DE/DX = 0.0 ! ! A28 A(1,9,10) 134.9991 -DE/DX = 0.0 ! ! A29 A(5,9,10) 90.001 -DE/DX = 0.0 ! ! A30 A(7,9,8) 89.9997 -DE/DX = 0.0 ! ! A31 A(6,10,9) 90.0007 -DE/DX = 0.0 ! ! A32 A(6,10,11) 134.9981 -DE/DX = 0.0 ! ! A33 A(7,10,8) 89.9989 -DE/DX = 0.0 ! ! A34 A(7,10,11) 135.0019 -DE/DX = 0.0 ! ! A35 A(8,10,11) 134.9992 -DE/DX = 0.0 ! ! A36 A(9,10,11) 135.0012 -DE/DX = 0.0 ! ! D1 D(9,5,6,3) 179.9984 -DE/DX = 0.0 ! ! D2 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! ! D3 D(12,5,6,3) 0.0008 -DE/DX = 0.0 ! ! D4 D(12,5,6,10) -179.9975 -DE/DX = 0.0 ! ! D5 D(8,5,7,4) 180.0003 -DE/DX = 0.0 ! ! D6 D(8,5,7,10) 0.0012 -DE/DX = 0.0 ! ! D7 D(12,5,7,4) 0.0005 -DE/DX = 0.0 ! ! D8 D(12,5,7,10) -179.9986 -DE/DX = 0.0 ! ! D9 D(7,5,8,2) 180.0006 -DE/DX = 0.0 ! ! D10 D(7,5,8,10) -0.0012 -DE/DX = 0.0 ! ! D11 D(12,5,8,2) 0.0003 -DE/DX = 0.0 ! ! D12 D(12,5,8,10) 179.9986 -DE/DX = 0.0 ! ! D13 D(6,5,9,1) 179.9961 -DE/DX = 0.0 ! ! D14 D(6,5,9,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,5,9,1) -0.0063 -DE/DX = 0.0 ! ! D16 D(12,5,9,10) 179.9975 -DE/DX = 0.0 ! ! D17 D(3,6,7,4) 0.01 -DE/DX = 0.0 ! ! D18 D(3,6,7,9) -179.9937 -DE/DX = 0.0 ! ! D19 D(8,6,7,4) -179.999 -DE/DX = 0.0 ! ! D20 D(8,6,7,9) -0.0026 -DE/DX = 0.0 ! ! D21 D(3,6,8,2) -0.0117 -DE/DX = 0.0 ! ! D22 D(3,6,8,9) 179.9937 -DE/DX = 0.0 ! ! D23 D(7,6,8,2) 179.9972 -DE/DX = 0.0 ! ! D24 D(7,6,8,9) 0.0026 -DE/DX = 0.0 ! ! D25 D(3,6,10,9) -179.9984 -DE/DX = 0.0 ! ! D26 D(3,6,10,11) 0.0039 -DE/DX = 0.0 ! ! D27 D(5,6,10,9) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,10,11) -179.9977 -DE/DX = 0.0 ! ! D29 D(4,7,9,1) -0.0023 -DE/DX = 0.0 ! ! D30 D(4,7,9,8) 179.999 -DE/DX = 0.0 ! ! D31 D(6,7,9,1) -179.9986 -DE/DX = 0.0 ! ! D32 D(6,7,9,8) 0.0026 -DE/DX = 0.0 ! ! D33 D(4,7,10,8) -180.0003 -DE/DX = 0.0 ! ! D34 D(4,7,10,11) 0.0027 -DE/DX = 0.0 ! ! D35 D(5,7,10,8) -0.0012 -DE/DX = 0.0 ! ! D36 D(5,7,10,11) -179.9982 -DE/DX = 0.0 ! ! D37 D(2,8,9,1) 0.004 -DE/DX = 0.0 ! ! D38 D(2,8,9,7) -179.9972 -DE/DX = 0.0 ! ! D39 D(6,8,9,1) 179.9986 -DE/DX = 0.0 ! ! D40 D(6,8,9,7) -0.0026 -DE/DX = 0.0 ! ! D41 D(2,8,10,7) -180.0006 -DE/DX = 0.0 ! ! D42 D(2,8,10,11) -0.0036 -DE/DX = 0.0 ! ! D43 D(5,8,10,7) 0.0012 -DE/DX = 0.0 ! ! D44 D(5,8,10,11) 179.9982 -DE/DX = 0.0 ! ! D45 D(1,9,10,6) -179.9961 -DE/DX = 0.0 ! ! D46 D(1,9,10,11) 0.0016 -DE/DX = 0.0 ! ! D47 D(5,9,10,6) 0.0 -DE/DX = 0.0 ! ! D48 D(5,9,10,11) 179.9977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.144513 -0.578553 0.762523 2 1 0 2.312915 -0.614929 1.013792 3 1 0 2.298837 2.783248 1.699831 4 1 0 -1.158607 2.819666 1.448518 5 5 0 0.486484 0.857288 2.443325 6 5 0 1.448055 1.952618 1.468174 7 5 0 -0.300861 1.971036 1.341126 8 5 0 1.455167 0.233693 1.121240 9 5 0 -0.293750 0.252114 0.994110 10 5 0 0.667802 1.347419 0.019005 11 1 0 0.756411 1.586821 -1.165168 12 1 0 0.397877 0.617891 3.627499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.466737 0.000000 3 H 4.902745 3.466765 0.000000 4 H 3.466797 4.902744 3.466756 0.000000 5 B 2.747159 2.747151 2.747131 2.747161 0.000000 6 B 3.691365 2.747134 1.211379 2.747152 1.753650 7 B 2.747168 3.691367 2.747141 1.211377 1.753622 8 B 2.747136 1.211377 2.747140 3.691367 1.753604 9 B 1.211379 2.747154 3.691366 2.747142 1.753631 10 B 2.747120 2.747145 2.747190 2.747143 2.480007 11 H 3.466749 3.466738 3.466804 3.466779 3.691382 12 H 3.466775 3.466797 3.466745 3.466758 1.211375 6 7 8 9 10 6 B 0.000000 7 B 1.753621 0.000000 8 B 1.753602 2.479989 0.000000 9 B 2.479987 1.753614 1.753629 0.000000 10 B 1.753612 1.753628 1.753640 1.753598 0.000000 11 H 2.747120 2.747172 2.747158 2.747137 1.211375 12 H 2.747190 2.747132 2.747145 2.747158 3.691382 11 12 11 H 0.000000 12 H 4.902757 0.000000 Symmetry turned off by external request. Stoichiometry B6H6(2-) Framework group C1[X(B6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4970796 5.4970501 5.4970288 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -6.27337 -6.27324 -6.27324 -6.27295 -6.27295 Alpha occ. eigenvalues -- -6.27295 -0.32280 -0.08406 -0.08406 -0.08406 Alpha occ. eigenvalues -- -0.03217 -0.00742 -0.00742 0.08199 0.08199 Alpha occ. eigenvalues -- 0.08199 0.15814 0.15814 0.15815 Alpha virt. eigenvalues -- 0.45051 0.45052 0.45052 0.48758 0.50427 Alpha virt. eigenvalues -- 0.50428 0.50428 0.55855 0.55856 0.62258 Alpha virt. eigenvalues -- 0.62258 0.62259 0.64408 0.64408 0.64408 Alpha virt. eigenvalues -- 0.75419 0.78688 0.78688 0.79497 0.79497 Alpha virt. eigenvalues -- 0.79497 0.86429 0.86429 0.86429 0.91823 Alpha virt. eigenvalues -- 0.91823 0.91823 0.98046 0.98047 1.03566 Alpha virt. eigenvalues -- 1.03566 1.03567 1.15896 1.15896 1.15897 Alpha virt. eigenvalues -- 1.52160 1.52160 1.52161 1.53231 1.53231 Alpha virt. eigenvalues -- 1.54836 1.93366 1.93367 2.08901 2.08901 Alpha virt. eigenvalues -- 2.08902 2.93027 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.799783 -0.000305 -0.000029 -0.000305 -0.005483 0.010441 2 H -0.000305 0.799784 -0.000305 -0.000029 -0.005485 -0.005485 3 H -0.000029 -0.000305 0.799784 -0.000305 -0.005485 0.365909 4 H -0.000305 -0.000029 -0.000305 0.799784 -0.005485 -0.005484 5 B -0.005483 -0.005485 -0.005485 -0.005485 4.368737 0.244008 6 B 0.010441 -0.005485 0.365909 -0.005484 0.244008 4.368756 7 B -0.005484 0.010441 -0.005484 0.365909 0.244015 0.244016 8 B -0.005484 0.365909 -0.005484 0.010441 0.243990 0.244007 9 B 0.365908 -0.005484 0.010441 -0.005484 0.244009 -0.518804 10 B -0.005486 -0.005484 -0.005485 -0.005484 -0.518796 0.243995 11 H -0.000305 -0.000305 -0.000305 -0.000305 0.010440 -0.005483 12 H -0.000305 -0.000305 -0.000305 -0.000305 0.365911 -0.005485 7 8 9 10 11 12 1 H -0.005484 -0.005484 0.365908 -0.005486 -0.000305 -0.000305 2 H 0.010441 0.365909 -0.005484 -0.005484 -0.000305 -0.000305 3 H -0.005484 -0.005484 0.010441 -0.005485 -0.000305 -0.000305 4 H 0.365909 0.010441 -0.005484 -0.005484 -0.000305 -0.000305 5 B 0.244015 0.243990 0.244009 -0.518796 0.010440 0.365911 6 B 0.244016 0.244007 -0.518804 0.243995 -0.005483 -0.005485 7 B 4.368757 -0.518802 0.243991 0.243998 -0.005485 -0.005484 8 B -0.518802 4.368749 0.244017 0.244013 -0.005485 -0.005484 9 B 0.243991 0.244017 4.368761 0.244005 -0.005484 -0.005486 10 B 0.243998 0.244013 0.244005 4.368753 0.365910 0.010440 11 H -0.005485 -0.005485 -0.005484 0.365910 0.799781 -0.000029 12 H -0.005484 -0.005484 -0.005486 0.010440 -0.000029 0.799783 Mulliken charges: 1 1 H -0.152947 2 H -0.152949 3 H -0.152948 4 H -0.152949 5 B -0.180376 6 B -0.180390 7 B -0.180389 8 B -0.180386 9 B -0.180391 10 B -0.180379 11 H -0.152947 12 H -0.152948 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 5 B -0.333325 6 B -0.333339 7 B -0.333337 8 B -0.333335 9 B -0.333339 10 B -0.333326 Electronic spatial extent (au): = 841.7156 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5443 Y= -10.5897 Z= -11.8271 Tot= 16.8155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.5783 YY= -71.0520 ZZ= -73.9393 XY= -6.1119 XZ= -6.8260 YZ= -13.0377 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6116 YY= -1.8622 ZZ= -4.7494 XY= -6.1119 XZ= -6.8260 YZ= -13.0377 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -104.6577 YYY= -209.2378 ZZZ= -237.2401 XYY= -41.0077 XXY= -68.9839 XXZ= -77.0442 XZZ= -42.6740 YZZ= -81.5078 YYZ= -87.4769 XYZ= -7.5246 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -427.1960 YYYY= -752.8888 ZZZZ= -892.2419 XXXY= -114.7724 XXXZ= -130.7089 YYYX= -119.8729 YYYZ= -262.1779 ZZZX= -133.4692 ZZZY= -251.8301 XXYY= -215.2437 XXZZ= -209.6677 YYZZ= -276.5808 XXYZ= -90.0531 YYXZ= -52.0830 ZZXY= -48.5286 N-N= 1.492088522836D+02 E-N=-6.619221859538D+02 KE= 1.507886259522D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|3-21G|B6H6(2-)|AM1410|18-No v-2013|0||# opt=tight b3lyp/3-21g nosymm geom=connectivity int=ultrafi ne scf=conver=9||Borane1 optimisation||-2,1|H,-1.1445126459,-0.5785528 568,0.7625227189|H,2.3129153048,-0.6149290159,1.0137916237|H,2.2988365 184,2.7832482478,1.6998305007|H,-1.158606991,2.8196661152,1.4485183147 |B,0.4864840768,0.8572876278,2.4433248527|B,1.4480553115,1.9526181659, 1.4681740363|B,-0.3008608562,1.9710359946,1.3411263871|B,1.4551674437, 0.2336926494,1.1212397473|B,-0.2937499056,0.252114251,0.9941103129|B,0 .6678021877,1.3474186305,0.0190046578|H,0.7564112183,1.5868208621,-1.1 651679108|H,0.3978770874,0.6178912784,3.6274985986||Version=EM64W-G09R evD.01|HF=-151.8003194|RMSD=2.509e-010|RMSF=2.612e-006|Dipole=-0.00000 02,-0.000002,-0.0000035|Quadrupole=4.9155699,-1.3844752,-3.5310947,-4. 5440326,-5.0749894,-9.6932466|PG=C01 [X(B6H6)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 3 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 10:19:58 2013.