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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 28-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\jg1909\3rd Year\Computational Labs\3rdyearlab\NH3BH3\NH3BH 3_optimisation.chk ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity integral=grid=ultrafin e ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(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=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -3.37872 1.65149 0. H -3.37894 0.08422 -0.90492 H -3.379 0.08417 0.90486 H -1.08786 -0.43812 0.00006 H -1.08833 1.1291 -0.90498 H -1.08832 1.12918 0.90492 B -2.98361 0.60656 0. N -1.48336 0.60656 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 -3.378721 1.651488 0.000000 2 1 0 -3.378943 0.084215 -0.904922 3 1 0 -3.379002 0.084170 0.904863 4 1 0 -1.087857 -0.438122 0.000060 5 1 0 -1.088335 1.129099 -0.904978 6 1 0 -1.088317 1.129181 0.904921 7 5 0 -2.983607 0.606557 0.000000 8 7 0 -1.483357 0.606557 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) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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 One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1836791430 A.U. after 11 cycles Convg = 0.4632D-08 -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 atomic 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 atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.371450 8 N 0.371450 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 448.3522 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= -40.5274 YY= -14.9500 ZZ= -14.9498 XY= 3.4313 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0516 YY= 8.5257 ZZ= 8.5259 XY= 3.4313 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 198.5381 YYY= -29.1511 ZZZ= 0.0000 XYY= 41.7562 XXY= -24.5813 XXZ= 0.0005 XZZ= 39.6740 YZZ= -7.1219 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -903.9618 YYYY= -69.0803 ZZZZ= -31.3543 XXXY= 120.4265 XXXZ= -0.0017 YYYX= 76.4348 YYYZ= 0.0004 ZZZX= -0.0006 ZZZY= 0.0000 XXYY= -137.0941 XXZZ= -122.1825 YYZZ= -13.5903 XXYZ= 0.0000 YYXZ= -0.0003 ZZXY= 21.0902 N-N= 4.172740350406D+01 E-N=-2.756666902050D+02 KE= 8.241610944920D+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 -0.011209598 0.052307529 0.000000888 2 1 -0.011208950 -0.026148185 -0.045294205 3 1 -0.011209652 -0.026151000 0.045295944 4 1 -0.015274377 0.058001521 -0.000004978 5 1 -0.015247316 -0.029036294 0.050294816 6 1 -0.015248297 -0.029039366 -0.050290426 7 5 -0.017056901 -0.000016602 -0.000005253 8 7 0.096455091 0.000082396 0.000003215 ------------------------------------------------------------------- Cartesian Forces: Max 0.096455091 RMS 0.034752704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059714501 RMS 0.028228530 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=-6.00956740D-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)= 0.06059867 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 0.000450 NO RMS Force 0.028229 0.000300 NO Maximum Displacement 0.124330 0.001800 NO RMS Displacement 0.060118 0.001200 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 -3.397317 1.713691 -0.000001 2 1 0 -3.397460 0.053107 -0.958796 3 1 0 -3.397504 0.053061 0.958736 4 1 0 -1.066921 -0.372329 0.000055 5 1 0 -1.067279 1.096187 -0.847921 6 1 0 -1.067269 1.096265 0.847875 7 5 0 -3.013200 0.606573 -0.000005 8 7 0 -1.461186 0.606594 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 19.1468954 19.1467836 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3771650389 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2764848. 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 10 cycles Convg = 0.5604D-08 -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 -0.000945387 0.020430851 0.000000827 2 1 -0.000941967 -0.010215572 -0.017692091 3 1 -0.000941710 -0.010216159 0.017693610 4 1 -0.008842562 0.024559259 -0.000002662 5 1 -0.008832085 -0.012300395 0.021303356 6 1 -0.008833060 -0.012301630 -0.021301916 7 5 -0.025101377 -0.000005270 -0.000003618 8 7 0.054438148 0.000048916 0.000002493 ------------------------------------------------------------------- Cartesian Forces: Max 0.054438148 RMS 0.016951025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027930441 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 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=-1.86684791D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70807. Iteration 1 RMS(Cart)= 0.04358456 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 0.000450 NO RMS Force 0.012298 0.000300 NO Maximum Displacement 0.093461 0.001800 NO RMS Displacement 0.043719 0.001200 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 -3.386435 1.763149 -0.000001 2 1 0 -3.386454 0.028361 -1.001624 3 1 0 -3.386480 0.028326 1.001568 4 1 0 -1.070934 -0.329726 0.000045 5 1 0 -1.071133 1.074860 -0.810953 6 1 0 -1.071138 1.074930 0.810919 7 5 0 -3.051706 0.606599 -0.000012 8 7 0 -1.443855 0.606647 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): 75.4828823 18.4344462 18.4344110 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2022852732 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2234685070 A.U. after 10 cycles Convg = 0.5426D-08 -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 0.003457039 0.000000208 2 1 0.000303829 -0.001729648 -0.002994365 3 1 0.000303712 -0.001729578 0.002995293 4 1 0.002668384 -0.009961824 0.000000111 5 1 0.002683784 0.004994172 -0.008652534 6 1 0.002683146 0.004994510 0.008651933 7 5 -0.014306052 -0.000000516 -0.000001286 8 7 0.005360874 -0.000024155 0.000000641 ------------------------------------------------------------------- Cartesian Forces: Max 0.014306052 RMS 0.004957823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013396188 RMS 0.004424396 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 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=-1.64595619D-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 0.000450 NO RMS Force 0.004424 0.000300 NO Maximum Displacement 0.034691 0.001800 NO RMS Displacement 0.014520 0.001200 NO Predicted change in Energy=-8.280376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.390502 1.777223 -0.000006 2 1 0 -3.390475 0.021308 -1.013813 3 1 0 -3.390496 0.021284 1.013762 4 1 0 -1.063670 -0.341811 0.000038 5 1 0 -1.063769 1.080911 -0.821447 6 1 0 -1.063780 1.080971 0.821421 7 5 0 -3.070064 0.606604 -0.000014 8 7 0 -1.435379 0.606658 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): 73.6346907 17.9777496 17.9777254 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7243496587 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2244526015 A.U. after 9 cycles Convg = 0.8116D-08 -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 0.000720078 -0.001132881 -0.000000012 2 1 0.000720690 0.000565312 0.000979943 3 1 0.000720491 0.000565484 -0.000979450 4 1 -0.000242569 -0.000476721 -0.000000072 5 1 -0.000244254 0.000232495 -0.000401773 6 1 -0.000244432 0.000232284 0.000402068 7 5 -0.008758017 0.000001550 -0.000000361 8 7 0.007328013 0.000012478 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.008758017 RMS 0.002386060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006596758 RMS 0.001350831 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 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=-2.01337707D-04 EMin= 8.94965547D-03 Quartic linear search produced a step of 0.27229. Iteration 1 RMS(Cart)= 0.00673517 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 0.000450 NO RMS Force 0.001351 0.000300 NO Maximum Displacement 0.024642 0.001800 NO RMS Displacement 0.006715 0.001200 NO Predicted change in Energy=-1.406360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.393246 1.780581 -0.000013 2 1 0 -3.393175 0.019618 -1.016717 3 1 0 -3.393194 0.019609 1.016676 4 1 0 -1.059270 -0.343286 0.000028 5 1 0 -1.059321 1.081650 -0.822701 6 1 0 -1.059336 1.081691 0.822686 7 5 0 -3.083104 0.606613 -0.000015 8 7 0 -1.427488 0.606672 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): 73.2907342 17.6701164 17.6701072 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5188506977 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246394481 A.U. after 9 cycles Convg = 0.2887D-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 0.000477530 -0.001713903 -0.000000091 2 1 0.000476725 0.000856607 0.001483721 3 1 0.000476720 0.000856750 -0.001483679 4 1 -0.000203752 -0.000000113 -0.000000020 5 1 -0.000200954 0.000002876 -0.000005505 6 1 -0.000200960 0.000002674 0.000005640 7 5 -0.003660254 0.000000551 0.000000089 8 7 0.002834945 -0.000005442 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.003660254 RMS 0.001137382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002229280 RMS 0.000723744 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 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=-3.46524517D-05 EMin= 8.94965440D-03 Quartic linear search produced a step of 0.47677. Iteration 1 RMS(Cart)= 0.00360046 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 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.012342 0.001800 NO RMS Displacement 0.003600 0.001200 NO Predicted change in Energy=-3.615662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.395103 1.779104 -0.000023 2 1 0 -3.395024 0.020343 -1.015434 3 1 0 -3.395042 0.020352 1.015403 4 1 0 -1.056805 -0.344135 0.000016 5 1 0 -1.056826 1.082087 -0.823441 6 1 0 -1.056843 1.082107 0.823438 7 5 0 -3.089635 0.606613 -0.000016 8 7 0 -1.422857 0.606676 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): 73.3497132 17.5133443 17.5133333 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4320109965 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2764848. SCF Done: E(RB3LYP) = -83.2246844530 A.U. after 8 cycles Convg = 0.9995D-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 0.000178060 -0.000773796 -0.000000068 2 1 0.000177709 0.000387113 0.000670131 3 1 0.000177751 0.000387161 -0.000670259 4 1 -0.000138544 0.000243529 -0.000000019 5 1 -0.000141098 -0.000124466 0.000216148 6 1 -0.000141052 -0.000124512 -0.000216110 7 5 -0.000646840 0.000000444 0.000000198 8 7 0.000534014 0.000004527 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773796 RMS 0.000343877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000793803 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 Swaping 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 SS= 1.41D+00 RLast= 2.47D-02 DXNew= 1.2538D+00 7.4024D-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=-4.05514047D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22673 -0.22673 Iteration 1 RMS(Cart)= 0.00100538 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 (DIIS) (GDIIS) (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 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.002873 0.001800 NO RMS Displacement 0.001005 0.001200 YES Predicted change in Energy=-3.958424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.395262 1.777583 -0.000025 2 1 0 -3.395183 0.021103 -1.014116 3 1 0 -3.395202 0.021115 1.014087 4 1 0 -1.056647 -0.344074 0.000013 5 1 0 -1.056678 1.082058 -0.823379 6 1 0 -1.056694 1.082073 0.823379 7 5 0 -3.090266 0.606614 -0.000015 8 7 0 -1.422203 0.606676 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 17.4993286 17.4993244 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4350231899 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2764848. SCF Done: E(RB3LYP) = -83.2246889350 A.U. after 7 cycles Convg = 0.1643D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000040141 -0.000114408 -0.000000035 2 1 0.000039699 0.000057532 0.000099304 3 1 0.000039723 0.000057555 -0.000099373 4 1 -0.000052259 0.000099476 -0.000000015 5 1 -0.000051453 -0.000048540 0.000083633 6 1 -0.000051430 -0.000048561 -0.000083641 7 5 -0.000021005 -0.000000078 0.000000096 8 7 0.000056585 -0.000002976 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114408 RMS 0.000059333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000121090 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 Swaping 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 SS= 1.41D+00 RLast= 5.91D-03 DXNew= 1.2538D+00 1.7718D-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=-1.69483785D-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 (DIIS) (GDIIS) (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 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000507 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-1.611107D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.21 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.21 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.21 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.0186 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.0186 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.0186 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 113.8744 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8743 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.597 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8743 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5968 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5968 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8687 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8687 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0292 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8685 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0301 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0301 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9998 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0003 -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) 59.9998 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9998 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9996 -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 -3.395262 1.777583 -0.000025 2 1 0 -3.395183 0.021103 -1.014116 3 1 0 -3.395202 0.021115 1.014087 4 1 0 -1.056647 -0.344074 0.000013 5 1 0 -1.056678 1.082058 -0.823379 6 1 0 -1.056694 1.082073 0.823379 7 5 0 -3.090266 0.606614 -0.000015 8 7 0 -1.422203 0.606676 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 17.4993286 17.4993244 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16339 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766713 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766715 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766715 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418971 7 B 0.417344 0.417343 0.417343 -0.017535 -0.017535 -0.017535 8 N -0.027546 -0.027546 -0.027546 0.338484 0.338484 0.338484 7 8 1 H 0.417344 -0.027546 2 H 0.417343 -0.027546 3 H 0.417343 -0.027546 4 H -0.017535 0.338484 5 H -0.017535 0.338484 6 H -0.017535 0.338484 7 B 3.582089 0.182849 8 N 0.182849 6.475918 Mulliken atomic charges: 1 1 H -0.116957 2 H -0.116958 3 H -0.116958 4 H 0.302273 5 H 0.302273 6 H 0.302273 7 B 0.035637 8 N -0.591583 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315236 8 N 0.315236 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 457.5189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5651 Y= 0.0002 Z= 0.0001 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0769 YY= -15.5748 ZZ= -15.5751 XY= 3.3756 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3346 YY= 8.1674 ZZ= 8.1672 XY= 3.3756 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 199.8828 YYY= -29.9364 ZZZ= 0.0005 XYY= 43.6967 XXY= -24.3114 XXZ= 0.0005 XZZ= 41.6491 YZZ= -7.8565 YYZ= 0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -935.6718 YYYY= -72.5484 ZZZZ= -34.2962 XXXY= 121.2542 XXXZ= -0.0023 YYYX= 79.6814 YYYZ= 0.0004 ZZZX= -0.0016 ZZZY= 0.0003 XXYY= -145.4232 XXZZ= -130.6751 YYZZ= -15.2323 XXYZ= 0.0004 YYXZ= -0.0007 ZZXY= 22.6217 N-N= 4.043502318985D+01 E-N=-2.729566232038D+02 KE= 8.236639744083D+01 1|1|UNPC-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|JG1909|28-Feb-2013|0|| # opt b3lyp/6-31g(d,p) nosymm geom=connectivity integral=grid=ultrafin e||NH3BH3 optimisation||0,1|H,-3.3952617949,1.7775834575,-0.0000249726 |H,-3.3951831986,0.0211029015,-1.0141161054|H,-3.3952021131,0.02111547 37,1.0140872443|H,-1.0566469537,-0.3440743702,0.0000130498|H,-1.056677 8922,1.0820576108,-0.8233792911|H,-1.0566943816,1.0820728718,0.8233788 851|B,-3.0902664197,0.606613946,-0.0000153486|N,-1.4222026463,0.606676 0689,0.0000005386||Version=EM64W-G09RevC.01|HF=-83.2246889|RMSD=1.643e -009|RMSF=5.933e-005|Dipole=2.1894901,0.0000788,0.0000208|Quadrupole=- 12.1443881,6.0722946,6.0720936,2.5096961,-0.0001145,0.0000242|PG=C01 [ X(B1H6N1)]||@ I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 2 minutes 12.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 13:24:55 2013.