Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2240. 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 14-Nov-2013 ****************************************** %chk=H:\3rdyearlab\MAM_NH3BH3_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 nosymm ---------------------------------------------------------------------- 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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=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; ------------------- NH3BH3 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.13282 2.3728 0. H -2.13304 0.80553 -0.90492 H -2.1331 0.80548 0.90486 H 0.15805 0.28319 0.00006 H 0.15757 1.85041 -0.90498 H 0.15759 1.85049 0.90492 B -1.7377 1.32787 0. N -0.23745 1.32787 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1171 estimate D2E/DX2 ! ! R2 R(2,7) 1.1171 estimate D2E/DX2 ! ! R3 R(3,7) 1.1171 estimate D2E/DX2 ! ! R4 R(4,8) 1.117 estimate D2E/DX2 ! ! R5 R(5,8) 1.1172 estimate D2E/DX2 ! ! R6 R(6,8) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(1,7,2) 108.191 estimate D2E/DX2 ! ! A2 A(1,7,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,7,8) 110.7128 estimate D2E/DX2 ! ! A4 A(2,7,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,7,8) 110.7248 estimate D2E/DX2 ! ! A6 A(3,7,8) 110.7282 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.1971 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.1957 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.7359 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.1987 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.7071 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.7081 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9967 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9975 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.992 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0088 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.997 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9866 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9984 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9958 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.132819 2.372800 0.000000 2 1 0 -2.133041 0.805527 -0.904922 3 1 0 -2.133100 0.805482 0.904863 4 1 0 0.158045 0.283190 0.000060 5 1 0 0.157567 1.850411 -0.904978 6 1 0 0.157585 1.850493 0.904921 7 5 0 -1.737705 1.327869 0.000000 8 7 0 -0.237455 1.327869 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 H 3.100730 2.518115 2.518095 0.000000 5 H 2.517488 2.517671 3.100735 1.809772 0.000000 6 H 2.517466 3.100718 2.517794 1.809755 1.809899 7 B 1.117137 1.117146 1.117140 2.164537 2.164276 8 N 2.164321 2.164479 2.164517 1.117038 1.117174 6 7 8 6 H 0.000000 7 B 2.164288 0.000000 8 N 1.117173 1.500250 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 76.5501021 20.0983637 20.0980561 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7274035041 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 5.69D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589421. 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) = -83.1836791431 A.U. after 12 cycles NFock= 12 Conv=0.48D-09 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.43761 -6.62437 -0.92391 -0.52664 -0.52662 Alpha occ. eigenvalues -- -0.51883 -0.36534 -0.25519 -0.25519 Alpha virt. eigenvalues -- -0.00031 0.06731 0.06734 0.23255 0.24782 Alpha virt. eigenvalues -- 0.24784 0.29801 0.45129 0.45130 0.49986 Alpha virt. eigenvalues -- 0.67091 0.69324 0.69327 0.73653 0.75662 Alpha virt. eigenvalues -- 0.75666 0.86744 0.97677 0.97679 1.13699 Alpha virt. eigenvalues -- 1.20112 1.20118 1.43830 1.58541 1.58546 Alpha virt. eigenvalues -- 1.78205 1.94185 1.94188 1.95620 2.01270 Alpha virt. eigenvalues -- 2.01280 2.12761 2.25398 2.25402 2.34314 Alpha virt. eigenvalues -- 2.45719 2.45721 2.57989 2.68576 2.73388 Alpha virt. eigenvalues -- 2.73400 2.87488 2.87492 2.94161 3.25557 Alpha virt. eigenvalues -- 3.25570 3.28269 3.48937 3.48940 3.63271 Alpha virt. eigenvalues -- 4.07178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.748088 -0.017996 -0.017994 0.005360 -0.003240 -0.003242 2 H -0.017996 0.748025 -0.017982 -0.003235 -0.003238 0.005358 3 H -0.017994 -0.017982 0.748006 -0.003236 0.005358 -0.003236 4 H 0.005360 -0.003235 -0.003236 0.454179 -0.021390 -0.021391 5 H -0.003240 -0.003238 0.005358 -0.021390 0.454182 -0.021379 6 H -0.003242 0.005358 -0.003236 -0.021391 -0.021379 0.454191 7 B 0.422627 0.422633 0.422636 -0.033098 -0.033125 -0.033124 8 N -0.028921 -0.028910 -0.028905 0.321677 0.321685 0.321681 7 8 1 H 0.422627 -0.028921 2 H 0.422633 -0.028910 3 H 0.422636 -0.028905 4 H -0.033098 0.321677 5 H -0.033125 0.321685 6 H -0.033124 0.321681 7 B 3.638200 0.250718 8 N 0.250718 6.402948 Mulliken charges: 1 1 H -0.104682 2 H -0.104655 3 H -0.104647 4 H 0.301133 5 H 0.301147 6 H 0.301142 7 B -0.057467 8 N -0.531972 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.371450 8 N 0.371450 Electronic spatial extent (au): = 282.9494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6586 Y= 0.0004 Z= 0.0000 Tot= 5.6586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.4271 YY= -14.9494 ZZ= -14.9498 XY= 7.5134 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6517 YY= 3.8260 ZZ= 3.8256 XY= 7.5134 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 73.4101 YYY= -61.5012 ZZZ= 0.0000 XYY= 31.0249 XXY= -35.0928 XXZ= 0.0002 XZZ= 21.0480 YZZ= -17.9054 YYZ= 0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -248.2080 YYYY= -199.8576 ZZZZ= -31.3543 XXXY= 97.4798 XXXZ= -0.0005 YYYX= 97.6475 YYYZ= 0.0008 ZZZX= -0.0006 ZZZY= 0.0000 XXYY= -93.1281 XXZZ= -46.5288 YYZZ= -31.6428 XXYZ= 0.0002 YYXZ= -0.0001 ZZXY= 27.3991 N-N= 4.172740350406D+01 E-N=-2.756666901003D+02 KE= 8.241610942722D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.011209599 0.052307531 0.000000888 2 1 -0.011208950 -0.026148186 -0.045294207 3 1 -0.011209652 -0.026151000 0.045295945 4 1 -0.015274379 0.058001526 -0.000004978 5 1 -0.015247317 -0.029036295 0.050294818 6 1 -0.015248298 -0.029039366 -0.050290428 7 5 -0.017056897 -0.000016603 -0.000005253 8 7 0.096455093 0.000082394 0.000003215 ------------------------------------------------------------------- Cartesian Forces: Max 0.096455093 RMS 0.034752705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059714504 RMS 0.028228531 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00895 0.05926 0.05926 0.05928 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31852 0.31855 0.31856 Eigenvalues --- 0.31856 0.31866 0.32351 RFO step: Lambda=-6.00956774D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.06059866 RMS(Int)= 0.00110079 Iteration 2 RMS(Cart)= 0.00155217 RMS(Int)= 0.00020310 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 0.05289 0.00000 0.10341 0.10341 2.21450 R2 2.11110 0.05288 0.00000 0.10340 0.10340 2.21450 R3 2.11109 0.05288 0.00000 0.10340 0.10340 2.21449 R4 2.11090 -0.05965 0.00000 -0.11660 -0.11660 1.99430 R5 2.11115 -0.05971 0.00000 -0.11676 -0.11676 1.99439 R6 2.11115 -0.05971 0.00000 -0.11676 -0.11676 1.99439 R7 2.83506 0.05069 0.00000 0.09782 0.09782 2.93288 A1 1.88829 0.00846 0.00000 0.02845 0.02807 1.91636 A2 1.88831 0.00846 0.00000 0.02845 0.02807 1.91638 A3 1.93230 -0.00808 0.00000 -0.02718 -0.02756 1.90474 A4 1.88832 0.00846 0.00000 0.02846 0.02808 1.91640 A5 1.93251 -0.00810 0.00000 -0.02724 -0.02762 1.90489 A6 1.93257 -0.00810 0.00000 -0.02726 -0.02765 1.90493 A7 1.88840 -0.00660 0.00000 -0.02221 -0.02242 1.86598 A8 1.88837 -0.00660 0.00000 -0.02221 -0.02241 1.86596 A9 1.93271 0.00630 0.00000 0.02118 0.02095 1.95366 A10 1.88842 -0.00662 0.00000 -0.02225 -0.02245 1.86597 A11 1.93220 0.00634 0.00000 0.02131 0.02109 1.95329 A12 1.93222 0.00634 0.00000 0.02131 0.02109 1.95331 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04715 0.00000 0.00000 -0.00001 -0.00002 -1.04717 D3 1.04706 0.00000 0.00000 0.00000 0.00000 1.04706 D4 -1.04735 0.00000 0.00000 0.00002 0.00002 -1.04733 D5 1.04715 0.00000 0.00000 0.00001 0.00001 1.04716 D6 3.14136 0.00000 0.00000 0.00003 0.00003 3.14139 D7 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D8 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D9 -1.04731 0.00000 0.00000 0.00000 0.00000 -1.04731 Item Value Threshold Converged? Maximum Force 0.059715 0.000015 NO RMS Force 0.028229 0.000010 NO Maximum Displacement 0.124330 0.000060 NO RMS Displacement 0.060118 0.000040 NO Predicted change in Energy=-3.072579D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.151415 2.435003 -0.000001 2 1 0 -2.151558 0.774418 -0.958796 3 1 0 -2.151602 0.774372 0.958736 4 1 0 0.178980 0.348982 0.000055 5 1 0 0.178623 1.817498 -0.847921 6 1 0 0.178633 1.817576 0.847875 7 5 0 -1.767299 1.327884 -0.000005 8 7 0 -0.215285 1.327905 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.917506 0.000000 3 H 1.917517 1.917532 0.000000 4 H 3.127655 2.555739 2.555708 0.000000 5 H 2.555261 2.555397 3.127630 1.695760 0.000000 6 H 2.555237 3.127623 2.555496 1.695750 1.695796 7 B 1.171861 1.171862 1.171857 2.178589 2.178370 8 N 2.230307 2.230425 2.230448 1.055336 1.055385 6 7 8 6 H 0.000000 7 B 2.178382 0.000000 8 N 1.055386 1.552014 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 76.5287267 19.1468955 19.1467837 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3771651017 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.05D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rdyearlab\MAM_NH3BH3_OPT.chk" B after Tr= 0.001551 0.000038 0.000001 Rot= 1.000000 0.000000 0.000001 -0.000003 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-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) = -83.2156700204 A.U. after 11 cycles NFock= 11 Conv=0.39D-09 -V/T= 2.0098 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 -0.000945388 0.020430852 0.000000827 2 1 -0.000941967 -0.010215572 -0.017692091 3 1 -0.000941710 -0.010216160 0.017693611 4 1 -0.008842562 0.024559260 -0.000002662 5 1 -0.008832085 -0.012300395 0.021303357 6 1 -0.008833060 -0.012301630 -0.021301916 7 5 -0.025101375 -0.000005271 -0.000003618 8 7 0.054438147 0.000048915 0.000002493 ------------------------------------------------------------------- Cartesian Forces: Max 0.054438147 RMS 0.016951025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027930439 RMS 0.012298393 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05714 0.05716 0.06207 0.06208 Eigenvalues --- 0.15282 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16275 0.28456 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31993 0.34154 RFO step: Lambda=-1.86684837D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70807. Iteration 1 RMS(Cart)= 0.04358458 RMS(Int)= 0.00175107 Iteration 2 RMS(Cart)= 0.00177672 RMS(Int)= 0.00085232 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00085231 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21450 0.01961 0.07322 -0.01246 0.06076 2.27526 R2 2.21450 0.01961 0.07321 -0.01246 0.06075 2.27525 R3 2.21449 0.01961 0.07321 -0.01246 0.06076 2.27525 R4 1.99430 -0.02608 -0.08256 -0.00708 -0.08964 1.90466 R5 1.99439 -0.02612 -0.08268 -0.00712 -0.08980 1.90459 R6 1.99439 -0.02612 -0.08267 -0.00713 -0.08980 1.90459 R7 2.93288 0.02793 0.06926 0.03626 0.10552 3.03840 A1 1.91636 0.00643 0.01987 0.03069 0.04861 1.96496 A2 1.91638 0.00643 0.01987 0.03068 0.04860 1.96497 A3 1.90474 -0.00650 -0.01952 -0.03103 -0.05225 1.85249 A4 1.91640 0.00643 0.01988 0.03067 0.04859 1.96499 A5 1.90489 -0.00651 -0.01956 -0.03107 -0.05233 1.85256 A6 1.90493 -0.00652 -0.01957 -0.03108 -0.05236 1.85257 A7 1.86598 -0.00097 -0.01587 0.02008 0.00406 1.87004 A8 1.86596 -0.00097 -0.01587 0.02009 0.00407 1.87003 A9 1.95366 0.00088 0.01484 -0.01857 -0.00389 1.94977 A10 1.86597 -0.00098 -0.01590 0.02010 0.00406 1.87003 A11 1.95329 0.00091 0.01493 -0.01846 -0.00368 1.94961 A12 1.95331 0.00091 0.01493 -0.01847 -0.00369 1.94962 D1 3.14153 0.00000 0.00000 0.00001 0.00000 3.14154 D2 -1.04717 0.00000 -0.00001 -0.00003 -0.00005 -1.04721 D3 1.04706 0.00000 0.00000 0.00004 0.00004 1.04710 D4 -1.04733 0.00000 0.00002 0.00003 0.00005 -1.04728 D5 1.04716 0.00000 0.00001 -0.00001 0.00000 1.04715 D6 3.14139 0.00000 0.00002 0.00006 0.00008 3.14147 D7 1.04716 0.00000 0.00000 0.00000 -0.00001 1.04716 D8 -3.14154 0.00000 -0.00001 -0.00004 -0.00006 3.14159 D9 -1.04731 0.00000 0.00000 0.00003 0.00003 -1.04728 Item Value Threshold Converged? Maximum Force 0.027930 0.000015 NO RMS Force 0.012298 0.000010 NO Maximum Displacement 0.093462 0.000060 NO RMS Displacement 0.043719 0.000040 NO Predicted change in Energy=-8.224055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.140533 2.484461 -0.000001 2 1 0 -2.140553 0.749673 -1.001624 3 1 0 -2.140579 0.749638 1.001568 4 1 0 0.174968 0.391585 0.000045 5 1 0 0.174768 1.796171 -0.810953 6 1 0 0.174764 1.796242 0.810919 7 5 0 -1.805805 1.327911 -0.000012 8 7 0 -0.197953 1.327959 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.003181 0.000000 3 H 2.003185 2.003192 0.000000 4 H 3.121165 2.548176 2.548138 0.000000 5 H 2.547941 2.547985 3.121105 1.621906 0.000000 6 H 2.547909 3.121107 2.548046 1.621905 1.621872 7 B 1.204014 1.204011 1.204008 2.190928 2.190790 8 N 2.260777 2.260832 2.260837 1.007901 1.007865 6 7 8 6 H 0.000000 7 B 2.190798 0.000000 8 N 1.007866 1.607851 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 75.4828820 18.4344461 18.4344109 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2022853417 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.88D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rdyearlab\MAM_NH3BH3_OPT.chk" B after Tr= -0.005236 0.000056 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000003 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-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) = -83.2234685067 A.U. after 11 cycles NFock= 11 Conv=0.40D-09 -V/T= 2.0090 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 0.000302323 0.003457033 0.000000208 2 1 0.000303829 -0.001729646 -0.002994361 3 1 0.000303712 -0.001729575 0.002995288 4 1 0.002668388 -0.009961839 0.000000111 5 1 0.002683786 0.004994178 -0.008652544 6 1 0.002683149 0.004994516 0.008651943 7 5 -0.014306046 -0.000000515 -0.000001286 8 7 0.005360859 -0.000024153 0.000000641 ------------------------------------------------------------------- Cartesian Forces: Max 0.014306046 RMS 0.004957825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013396183 RMS 0.004424399 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.80D-03 DEPred=-8.22D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4554D-01 Trust test= 9.48D-01 RLast= 2.49D-01 DXMaxT set to 7.46D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05752 0.05753 0.06735 0.06735 Eigenvalues --- 0.13995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16296 0.25170 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32662 0.45665 RFO step: Lambda=-1.64595640D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01615. Iteration 1 RMS(Cart)= 0.01458037 RMS(Int)= 0.00014348 Iteration 2 RMS(Cart)= 0.00018099 RMS(Int)= 0.00005210 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27526 0.00324 -0.00098 0.01926 0.01827 2.29353 R2 2.27525 0.00324 -0.00098 0.01926 0.01827 2.29352 R3 2.27525 0.00324 -0.00098 0.01926 0.01828 2.29352 R4 1.90466 0.01024 0.00145 0.01897 0.02042 1.92507 R5 1.90459 0.01027 0.00145 0.01906 0.02051 1.92510 R6 1.90459 0.01027 0.00145 0.01906 0.02051 1.92510 R7 3.03840 0.01340 -0.00170 0.05241 0.05071 3.08911 A1 1.96496 0.00141 -0.00079 0.01329 0.01238 1.97734 A2 1.96497 0.00141 -0.00078 0.01328 0.01238 1.97735 A3 1.85249 -0.00162 0.00084 -0.01528 -0.01454 1.83795 A4 1.96499 0.00141 -0.00078 0.01328 0.01237 1.97736 A5 1.85256 -0.00163 0.00085 -0.01532 -0.01457 1.83799 A6 1.85257 -0.00163 0.00085 -0.01532 -0.01458 1.83799 A7 1.87004 0.00114 -0.00007 0.00592 0.00584 1.87587 A8 1.87003 0.00114 -0.00007 0.00592 0.00584 1.87587 A9 1.94977 -0.00107 0.00006 -0.00555 -0.00550 1.94427 A10 1.87003 0.00114 -0.00007 0.00593 0.00585 1.87588 A11 1.94961 -0.00106 0.00006 -0.00546 -0.00541 1.94420 A12 1.94962 -0.00106 0.00006 -0.00546 -0.00541 1.94421 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D2 -1.04721 0.00000 0.00000 -0.00002 -0.00002 -1.04723 D3 1.04710 0.00000 0.00000 0.00003 0.00003 1.04714 D4 -1.04728 0.00000 0.00000 0.00002 0.00002 -1.04725 D5 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D6 3.14147 0.00000 0.00000 0.00005 0.00005 3.14152 D7 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D8 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D9 -1.04728 0.00000 0.00000 0.00003 0.00003 -1.04725 Item Value Threshold Converged? Maximum Force 0.013396 0.000015 NO RMS Force 0.004424 0.000010 NO Maximum Displacement 0.034691 0.000060 NO RMS Displacement 0.014520 0.000040 NO Predicted change in Energy=-8.280378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.144601 2.498534 -0.000006 2 1 0 -2.144574 0.742620 -1.013813 3 1 0 -2.144594 0.742595 1.013762 4 1 0 0.182232 0.379501 0.000038 5 1 0 0.182132 1.802222 -0.821447 6 1 0 0.182121 1.802282 0.821421 7 5 0 -1.824163 1.327915 -0.000014 8 7 0 -0.189477 1.327969 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027570 0.000000 3 H 2.027572 2.027575 0.000000 4 H 3.147134 2.563937 2.563902 0.000000 5 H 2.563846 2.563849 3.147135 1.642856 0.000000 6 H 2.563815 3.147138 2.563891 1.642856 1.642869 7 B 1.213684 1.213681 1.213680 2.219259 2.219220 8 N 2.278756 2.278784 2.278783 1.018705 1.018719 6 7 8 6 H 0.000000 7 B 2.219224 0.000000 8 N 1.018719 1.634685 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.6346906 17.9777498 17.9777256 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7243497433 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.24D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rdyearlab\MAM_NH3BH3_OPT.chk" B after Tr= -0.002367 0.000011 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-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) = -83.2244526014 A.U. after 11 cycles NFock= 11 Conv=0.19D-09 -V/T= 2.0102 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 0.000720075 -0.001132875 -0.000000012 2 1 0.000720686 0.000565309 0.000979938 3 1 0.000720487 0.000565480 -0.000979445 4 1 -0.000242574 -0.000476718 -0.000000072 5 1 -0.000244259 0.000232493 -0.000401771 6 1 -0.000244438 0.000232282 0.000402066 7 5 -0.008757999 0.000001550 -0.000000361 8 7 0.007328021 0.000012477 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.008757999 RMS 0.002386058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006596750 RMS 0.001350829 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.84D-04 DEPred=-8.28D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 1.2538D+00 2.3466D-01 Trust test= 1.19D+00 RLast= 7.82D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05808 0.06878 0.06879 Eigenvalues --- 0.11263 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16280 0.21351 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37453 0.45688 RFO step: Lambda=-2.01336867D-04 EMin= 8.94965547D-03 Quartic linear search produced a step of 0.27229. Iteration 1 RMS(Cart)= 0.00673515 RMS(Int)= 0.00005752 Iteration 2 RMS(Cart)= 0.00004326 RMS(Int)= 0.00004372 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29353 -0.00128 0.00498 -0.00392 0.00106 2.29459 R2 2.29352 -0.00128 0.00498 -0.00391 0.00106 2.29459 R3 2.29352 -0.00128 0.00498 -0.00391 0.00107 2.29459 R4 1.92507 0.00036 0.00556 -0.00533 0.00023 1.92530 R5 1.92510 0.00034 0.00558 -0.00540 0.00019 1.92529 R6 1.92510 0.00034 0.00558 -0.00540 0.00019 1.92529 R7 3.08911 0.00660 0.01381 0.02575 0.03955 3.12866 A1 1.97734 0.00045 0.00337 0.00407 0.00733 1.98468 A2 1.97735 0.00045 0.00337 0.00406 0.00733 1.98468 A3 1.83795 -0.00054 -0.00396 -0.00487 -0.00891 1.82904 A4 1.97736 0.00045 0.00337 0.00406 0.00732 1.98468 A5 1.83799 -0.00054 -0.00397 -0.00489 -0.00894 1.82904 A6 1.83799 -0.00054 -0.00397 -0.00489 -0.00894 1.82904 A7 1.87587 0.00038 0.00159 0.00235 0.00393 1.87980 A8 1.87587 0.00038 0.00159 0.00235 0.00393 1.87980 A9 1.94427 -0.00036 -0.00150 -0.00222 -0.00373 1.94054 A10 1.87588 0.00038 0.00159 0.00234 0.00392 1.87980 A11 1.94420 -0.00036 -0.00147 -0.00218 -0.00366 1.94054 A12 1.94421 -0.00036 -0.00147 -0.00218 -0.00367 1.94054 D1 3.14155 0.00000 0.00000 0.00001 0.00002 3.14156 D2 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04723 D3 1.04714 0.00000 0.00001 0.00002 0.00003 1.04717 D4 -1.04725 0.00000 0.00001 0.00002 0.00003 -1.04723 D5 1.04715 0.00000 0.00000 0.00002 0.00002 1.04717 D6 3.14152 0.00000 0.00001 0.00003 0.00004 3.14156 D7 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D8 3.14157 0.00000 -0.00001 0.00001 0.00000 3.14157 D9 -1.04725 0.00000 0.00001 0.00002 0.00002 -1.04723 Item Value Threshold Converged? Maximum Force 0.006597 0.000015 NO RMS Force 0.001351 0.000010 NO Maximum Displacement 0.024642 0.000060 NO RMS Displacement 0.006715 0.000040 NO Predicted change in Energy=-1.406356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.147345 2.501893 -0.000013 2 1 0 -2.147273 0.740929 -1.016717 3 1 0 -2.147293 0.740920 1.016676 4 1 0 0.186631 0.378025 0.000028 5 1 0 0.186581 1.802961 -0.822701 6 1 0 0.186566 1.803003 0.822686 7 5 0 -1.837202 1.327924 -0.000015 8 7 0 -0.181587 1.327984 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.033391 0.000000 3 H 2.033391 2.033393 0.000000 4 H 3.155671 2.571494 2.571472 0.000000 5 H 2.571484 2.571465 3.155662 1.645395 0.000000 6 H 2.571462 3.155663 2.571487 1.645396 1.645387 7 B 1.214245 1.214244 1.214244 2.235668 2.235659 8 N 2.289600 2.289601 2.289601 1.018826 1.018818 6 7 8 6 H 0.000000 7 B 2.235660 0.000000 8 N 1.018818 1.655616 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.2907354 17.6701174 17.6701082 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5188514562 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.39D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rdyearlab\MAM_NH3BH3_OPT.chk" B after Tr= -0.000502 0.000015 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-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) = -83.2246394479 A.U. after 10 cycles NFock= 10 Conv=0.22D-09 -V/T= 2.0105 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 0.000477535 -0.001713905 -0.000000091 2 1 0.000476730 0.000856608 0.001483722 3 1 0.000476725 0.000856751 -0.001483680 4 1 -0.000203746 -0.000000121 -0.000000020 5 1 -0.000200948 0.000002880 -0.000005513 6 1 -0.000200954 0.000002679 0.000005648 7 5 -0.003660285 0.000000551 0.000000089 8 7 0.002834944 -0.000005442 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.003660285 RMS 0.001137387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002229296 RMS 0.000723746 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.87D-04 DEPred=-1.41D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 1.2538D+00 1.3601D-01 Trust test= 1.33D+00 RLast= 4.53D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05845 0.05845 0.06965 0.06965 Eigenvalues --- 0.09126 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16235 0.19504 0.31852 0.31855 0.31856 Eigenvalues --- 0.31862 0.35043 0.47054 RFO step: Lambda=-3.46526576D-05 EMin= 8.94965440D-03 Quartic linear search produced a step of 0.47678. Iteration 1 RMS(Cart)= 0.00360049 RMS(Int)= 0.00001706 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00001635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28965 R2 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28965 R3 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28965 R4 1.92530 -0.00007 0.00011 -0.00008 0.00003 1.92533 R5 1.92529 -0.00007 0.00009 -0.00003 0.00006 1.92534 R6 1.92529 -0.00007 0.00009 -0.00003 0.00006 1.92534 R7 3.12866 0.00223 0.01886 0.00224 0.02109 3.14975 A1 1.98468 0.00003 0.00350 -0.00070 0.00276 1.98743 A2 1.98468 0.00003 0.00349 -0.00070 0.00276 1.98743 A3 1.82904 -0.00003 -0.00425 0.00086 -0.00342 1.82562 A4 1.98468 0.00003 0.00349 -0.00070 0.00275 1.98743 A5 1.82904 -0.00003 -0.00426 0.00087 -0.00343 1.82562 A6 1.82904 -0.00003 -0.00426 0.00087 -0.00343 1.82562 A7 1.87980 0.00018 0.00187 0.00053 0.00240 1.88220 A8 1.87980 0.00018 0.00187 0.00053 0.00240 1.88220 A9 1.94054 -0.00017 -0.00178 -0.00050 -0.00229 1.93826 A10 1.87980 0.00018 0.00187 0.00054 0.00241 1.88220 A11 1.94054 -0.00017 -0.00175 -0.00051 -0.00226 1.93828 A12 1.94054 -0.00017 -0.00175 -0.00051 -0.00226 1.93828 D1 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D2 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04721 D3 1.04717 0.00000 0.00001 0.00002 0.00003 1.04719 D4 -1.04723 0.00000 0.00001 0.00001 0.00002 -1.04720 D5 1.04717 0.00000 0.00001 0.00001 0.00002 1.04719 D6 3.14156 0.00000 0.00002 0.00001 0.00003 3.14159 D7 1.04717 0.00000 0.00000 0.00001 0.00002 1.04719 D8 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D9 -1.04723 0.00000 0.00001 0.00002 0.00003 -1.04720 Item Value Threshold Converged? Maximum Force 0.002229 0.000015 NO RMS Force 0.000724 0.000010 NO Maximum Displacement 0.012342 0.000060 NO RMS Displacement 0.003600 0.000040 NO Predicted change in Energy=-3.615719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.149202 2.500415 -0.000023 2 1 0 -2.149122 0.741655 -1.015434 3 1 0 -2.149141 0.741664 1.015403 4 1 0 0.189097 0.377177 0.000016 5 1 0 0.189076 1.803398 -0.823441 6 1 0 0.189059 1.803418 0.823438 7 5 0 -1.843734 1.327925 -0.000016 8 7 0 -0.176956 1.327988 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030837 0.000000 3 H 2.030837 2.030838 0.000000 4 H 3.158446 2.575122 2.575115 0.000000 5 H 2.575149 2.575137 3.158463 1.646873 0.000000 6 H 2.575142 3.158462 2.575141 1.646873 1.646880 7 B 1.211629 1.211631 1.211631 2.244175 2.244197 8 N 2.294415 2.294414 2.294413 1.018840 1.018848 6 7 8 6 H 0.000000 7 B 2.244196 0.000000 8 N 1.018848 1.666778 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.3497136 17.5133443 17.5133333 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4320109890 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.43D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rdyearlab\MAM_NH3BH3_OPT.chk" B after Tr= 0.000176 0.000004 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-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) = -83.2246844531 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000178060 -0.000773793 -0.000000068 2 1 0.000177709 0.000387112 0.000670128 3 1 0.000177752 0.000387159 -0.000670256 4 1 -0.000138545 0.000243532 -0.000000019 5 1 -0.000141099 -0.000124468 0.000216151 6 1 -0.000141053 -0.000124514 -0.000216114 7 5 -0.000646840 0.000000443 0.000000198 8 7 0.000534015 0.000004528 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773793 RMS 0.000343877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793800 RMS 0.000277407 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.50D-05 DEPred=-3.62D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 1.2538D+00 7.4025D-02 Trust test= 1.24D+00 RLast= 2.47D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05868 0.06998 0.06998 Eigenvalues --- 0.08336 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16107 0.18851 0.27789 0.31852 0.31855 Eigenvalues --- 0.31856 0.31862 0.47995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.05511823D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22673 -0.22673 Iteration 1 RMS(Cart)= 0.00100537 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R2 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R3 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28665 R4 1.92533 -0.00028 0.00001 -0.00045 -0.00044 1.92489 R5 1.92534 -0.00028 0.00001 -0.00048 -0.00046 1.92488 R6 1.92534 -0.00028 0.00001 -0.00048 -0.00046 1.92488 R7 3.14975 0.00011 0.00478 -0.00235 0.00243 3.15218 A1 1.98743 -0.00003 0.00063 -0.00058 0.00005 1.98748 A2 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A3 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A4 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A5 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A6 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A7 1.88220 0.00004 0.00054 -0.00008 0.00046 1.88266 A8 1.88220 0.00004 0.00054 -0.00008 0.00046 1.88266 A9 1.93826 -0.00004 -0.00052 0.00009 -0.00043 1.93783 A10 1.88220 0.00004 0.00055 -0.00009 0.00046 1.88266 A11 1.93828 -0.00004 -0.00051 0.00007 -0.00044 1.93784 A12 1.93828 -0.00004 -0.00051 0.00007 -0.00044 1.93784 D1 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D2 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 D3 1.04719 0.00000 0.00001 -0.00001 0.00000 1.04720 D4 -1.04720 0.00000 0.00001 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00001 1.04719 D6 3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D8 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D9 -1.04720 0.00000 0.00001 -0.00001 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000794 0.000015 NO RMS Force 0.000277 0.000010 NO Maximum Displacement 0.002873 0.000060 NO RMS Displacement 0.001005 0.000040 NO Predicted change in Energy=-3.958398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.149360 2.498895 -0.000025 2 1 0 -2.149282 0.742414 -1.014116 3 1 0 -2.149300 0.742427 1.014087 4 1 0 0.189255 0.377237 0.000013 5 1 0 0.189224 1.803369 -0.823379 6 1 0 0.189207 1.803384 0.823379 7 5 0 -1.844365 1.327925 -0.000015 8 7 0 -0.176301 1.327988 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028203 0.000000 4 H 3.157618 2.574988 2.574986 0.000000 5 H 2.575004 2.574998 3.157622 1.646763 0.000000 6 H 2.575000 3.157622 2.574999 1.646763 1.646758 7 B 1.210038 1.210040 1.210041 2.244864 2.244874 8 N 2.294338 2.294337 2.294336 1.018606 1.018602 6 7 8 6 H 0.000000 7 B 2.244873 0.000000 8 N 1.018602 1.668064 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4686672 17.4993287 17.4993245 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4350232490 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rdyearlab\MAM_NH3BH3_OPT.chk" B after Tr= 0.000147 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-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) = -83.2246889352 A.U. after 8 cycles NFock= 8 Conv=0.14D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000040141 -0.000114409 -0.000000035 2 1 0.000039699 0.000057533 0.000099304 3 1 0.000039723 0.000057556 -0.000099374 4 1 -0.000052260 0.000099476 -0.000000015 5 1 -0.000051454 -0.000048540 0.000083633 6 1 -0.000051430 -0.000048561 -0.000083640 7 5 -0.000021007 -0.000000078 0.000000096 8 7 0.000056588 -0.000002976 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114409 RMS 0.000059333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121091 RMS 0.000057184 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -4.48D-06 DEPred=-3.96D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-03 DXNew= 1.2538D+00 1.7717D-02 Trust test= 1.13D+00 RLast= 5.91D-03 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05872 0.05872 0.06999 0.06999 Eigenvalues --- 0.08053 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16047 0.19832 0.23567 0.31852 0.31855 Eigenvalues --- 0.31856 0.31862 0.45677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.69483389D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26860 -0.32576 0.05716 Iteration 1 RMS(Cart)= 0.00029417 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28664 -0.00012 -0.00053 0.00002 -0.00051 2.28613 R2 2.28664 -0.00012 -0.00053 0.00002 -0.00051 2.28614 R3 2.28665 -0.00012 -0.00053 0.00002 -0.00051 2.28614 R4 1.92489 -0.00011 -0.00012 -0.00014 -0.00026 1.92462 R5 1.92488 -0.00011 -0.00013 -0.00012 -0.00025 1.92463 R6 1.92488 -0.00011 -0.00013 -0.00012 -0.00025 1.92463 R7 3.15218 -0.00010 -0.00055 -0.00001 -0.00056 3.15162 A1 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A2 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A3 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A4 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A5 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A6 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A7 1.88266 0.00001 -0.00001 0.00010 0.00009 1.88275 A8 1.88266 0.00001 -0.00001 0.00010 0.00009 1.88275 A9 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93774 A10 1.88266 0.00001 -0.00001 0.00011 0.00009 1.88275 A11 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 A12 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000121 0.000015 NO RMS Force 0.000057 0.000010 NO Maximum Displacement 0.000507 0.000060 NO RMS Displacement 0.000294 0.000040 NO Predicted change in Energy=-1.611101D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.149096 2.498643 -0.000025 2 1 0 -2.149024 0.742540 -1.013898 3 1 0 -2.149043 0.742553 1.013869 4 1 0 0.188990 0.377334 0.000013 5 1 0 0.188955 1.803322 -0.823300 6 1 0 0.188939 1.803337 0.823300 7 5 0 -1.844205 1.327924 -0.000015 8 7 0 -0.176439 1.327986 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027766 0.000000 3 H 2.027765 2.027767 0.000000 4 H 3.156991 2.574431 2.574429 0.000000 5 H 2.574439 2.574438 3.157001 1.646598 0.000000 6 H 2.574437 3.157001 2.574439 1.646598 1.646600 7 B 1.209769 1.209771 1.209771 2.244438 2.244447 8 N 2.293864 2.293867 2.293867 1.018467 1.018471 6 7 8 6 H 0.000000 7 B 2.244447 0.000000 8 N 1.018471 1.667766 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4934924 17.5060039 17.5059988 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4421956650 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rdyearlab\MAM_NH3BH3_OPT.chk" B after Tr= -0.000020 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-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) = -83.2246891051 A.U. after 7 cycles NFock= 7 Conv=0.27D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001890 -0.000001133 -0.000000016 2 1 -0.000002077 0.000000831 0.000001154 3 1 -0.000002074 0.000000843 -0.000001171 4 1 -0.000003037 -0.000004623 -0.000000009 5 1 -0.000003973 0.000000991 -0.000001687 6 1 -0.000003959 0.000000981 0.000001696 7 5 0.000016936 0.000000141 0.000000029 8 7 0.000000074 0.000001969 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016936 RMS 0.000003969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010895 RMS 0.000003185 Search for a local minimum. Step number 8 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -1.70D-07 DEPred=-1.61D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.16D-03 DXMaxT set to 7.46D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05873 0.06999 0.06999 Eigenvalues --- 0.08148 0.15647 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19192 0.23577 0.31852 0.31855 Eigenvalues --- 0.31856 0.31867 0.45182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96518 0.05500 -0.02792 0.00774 Iteration 1 RMS(Cart)= 0.00002452 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R2 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R3 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R4 1.92462 0.00000 0.00000 0.00001 0.00001 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15162 -0.00001 -0.00009 -0.00001 -0.00010 3.15152 A1 1.98750 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A2 1.98750 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A3 1.82553 0.00000 0.00003 0.00001 0.00003 1.82557 A4 1.98750 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A5 1.82553 0.00000 0.00003 0.00001 0.00003 1.82557 A6 1.82553 0.00000 0.00003 0.00001 0.00003 1.82557 A7 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A8 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A9 1.93774 0.00000 0.00001 -0.00003 -0.00002 1.93773 A10 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A11 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93774 A12 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93774 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000091 0.000060 NO RMS Displacement 0.000025 0.000040 YES Predicted change in Energy=-1.127200D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.149088 2.498631 -0.000026 2 1 0 -2.149015 0.742547 -1.013887 3 1 0 -2.149034 0.742560 1.013859 4 1 0 0.188970 0.377325 0.000012 5 1 0 0.188932 1.803327 -0.823305 6 1 0 0.188916 1.803341 0.823305 7 5 0 -1.844157 1.327924 -0.000015 8 7 0 -0.176445 1.327986 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027744 0.000000 3 H 2.027744 2.027746 0.000000 4 H 3.156969 2.574404 2.574402 0.000000 5 H 2.574407 2.574407 3.156973 1.646612 0.000000 6 H 2.574405 3.156973 2.574408 1.646612 1.646610 7 B 1.209767 1.209770 1.209770 2.244380 2.244384 8 N 2.293846 2.293848 2.293848 1.018471 1.018470 6 7 8 6 H 0.000000 7 B 2.244384 0.000000 8 N 1.018470 1.667711 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4939596 17.5068188 17.5068182 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427124841 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rdyearlab\MAM_NH3BH3_OPT.chk" B after Tr= 0.000016 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-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) = -83.2246891064 A.U. after 6 cycles NFock= 6 Conv=0.29D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000229 0.000000816 -0.000000010 2 1 -0.000000501 -0.000000158 -0.000000543 3 1 -0.000000500 -0.000000149 0.000000537 4 1 -0.000002044 -0.000000314 -0.000000006 5 1 -0.000001663 0.000000368 -0.000000945 6 1 -0.000001656 0.000000355 0.000000946 7 5 0.000002550 0.000000038 0.000000013 8 7 0.000004044 -0.000000956 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004044 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001932 RMS 0.000000932 Search for a local minimum. Step number 9 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.26D-09 DEPred=-1.13D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.36D-04 DXMaxT set to 7.46D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05874 0.06998 0.06999 Eigenvalues --- 0.08700 0.12683 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.18644 0.23981 0.31852 0.31855 Eigenvalues --- 0.31856 0.32179 0.45229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.53428 -0.50301 -0.04521 0.01826 -0.00433 Iteration 1 RMS(Cart)= 0.00000981 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R3 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R4 1.92463 0.00000 0.00000 -0.00001 0.00000 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15152 0.00000 -0.00002 0.00000 -0.00001 3.15150 A1 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00001 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00001 1.82557 A7 1.88277 0.00000 0.00002 0.00000 0.00002 1.88279 A8 1.88277 0.00000 0.00002 0.00000 0.00002 1.88279 A9 1.93773 0.00000 -0.00001 0.00000 -0.00002 1.93771 A10 1.88277 0.00000 0.00002 0.00000 0.00002 1.88279 A11 1.93774 0.00000 -0.00002 0.00000 -0.00002 1.93772 A12 1.93774 0.00000 -0.00002 0.00000 -0.00002 1.93772 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000023 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-8.987776D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.874 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.874 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5972 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.874 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5973 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5973 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8749 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8749 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0237 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8748 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0241 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0241 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9999 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0002 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9999 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0001 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9999 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9999 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9999 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9999 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.149088 2.498631 -0.000026 2 1 0 -2.149015 0.742547 -1.013887 3 1 0 -2.149034 0.742560 1.013859 4 1 0 0.188970 0.377325 0.000012 5 1 0 0.188932 1.803327 -0.823305 6 1 0 0.188916 1.803341 0.823305 7 5 0 -1.844157 1.327924 -0.000015 8 7 0 -0.176445 1.327986 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027744 0.000000 3 H 2.027744 2.027746 0.000000 4 H 3.156969 2.574404 2.574402 0.000000 5 H 2.574407 2.574407 3.156973 1.646612 0.000000 6 H 2.574405 3.156973 2.574408 1.646612 1.646610 7 B 1.209767 1.209770 1.209770 2.244380 2.244384 8 N 2.293846 2.293848 2.293848 1.018471 1.018470 6 7 8 6 H 0.000000 7 B 2.244384 0.000000 8 N 1.018470 1.667711 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4939596 17.5068188 17.5068182 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766687 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766687 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766687 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418943 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418944 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021358 0.418944 7 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 8 N -0.027571 -0.027570 -0.027570 0.338531 0.338531 0.338531 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027570 3 H 0.417381 -0.027570 4 H -0.017553 0.338531 5 H -0.017553 0.338531 6 H -0.017553 0.338531 7 B 3.582082 0.182972 8 N 0.182972 6.475573 Mulliken charges: 1 1 H -0.116950 2 H -0.116950 3 H -0.116950 4 H 0.302272 5 H 0.302272 6 H 0.302272 7 B 0.035463 8 N -0.591428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315387 8 N 0.315387 Electronic spatial extent (au): = 291.7256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5647 Y= 0.0002 Z= 0.0001 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.2090 YY= -15.5730 ZZ= -15.5736 XY= 7.3894 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0905 YY= 3.5455 ZZ= 3.5450 XY= 7.3894 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.9943 YYY= -63.6326 ZZZ= 0.0005 XYY= 32.0528 XXY= -34.8042 XXZ= 0.0002 XZZ= 22.2402 YZZ= -19.0893 YYZ= 0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.6685 YYYY= -207.5131 ZZZZ= -34.2847 XXXY= 100.9155 XXXZ= -0.0009 YYYX= 102.2912 YYYZ= 0.0010 ZZZX= -0.0010 ZZZY= 0.0006 XXYY= -97.2735 XXZZ= -51.0553 YYZZ= -34.6641 XXYZ= 0.0003 YYXZ= -0.0005 ZZXY= 28.8726 N-N= 4.044271248410D+01 E-N=-2.729731604144D+02 KE= 8.236808880194D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|AM1410|14 -Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultraf ine scf=conver=9 nosymm||NH3BH3 optimisation||0,1|H,-2.1490875417,2.49 86309449,-0.0000256528|H,-2.1490153208,0.7425465162,-1.0138871753|H,-2 .1490344731,0.7425597894,1.0138587395|H,0.188969921,0.3773250628,0.000 0124066|H,0.1889315017,1.8033266732,-0.8233049215|H,0.1889156075,1.803 3408827,0.8233051192|B,-1.844156654,1.3279242416,-0.0000151889|N,-0.17 64453207,1.3279855294,0.0000006731||Version=EM64W-G09RevD.01|HF=-83.22 46891|RMSD=2.912e-010|RMSF=1.249e-006|Dipole=2.1893022,0.0000796,0.000 0208|Quadrupole=-5.2715954,2.636003,2.6355925,5.4938562,-0.0000655,0.0 000523|PG=C01 [X(B1H6N1)]||@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 14 13:05:27 2013.