Entering Link 1 = C:\G09W\l1.exe PID= 3504. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 07-Dec-2009 ****************************************** %chk=C:\Documents and Settings\sb807\My Documents\2.Computational Lab-Mod2\Part 3 - Mini project\NH4+BH4_MP2_OPT.chk ------------------------------------ # opt mp2/6-31g(d) geom=connectivity ------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.03338 2.13774 0. H 0.0334 3.65095 0.87365 H 0.0334 3.65095 -0.87365 H -1.39328 3.14656 0. N -0.32328 3.14655 0. H -3.50714 2.4805 2.28774 H -3.50712 3.99371 3.1614 H -3.50712 3.99371 1.41409 H -4.93379 3.48933 2.28774 B -3.86379 3.48931 2.28774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.07 estimate D2E/DX2 ! ! R2 R(2,5) 1.07 estimate D2E/DX2 ! ! R3 R(3,5) 1.07 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,10) 3.3845 estimate D2E/DX2 ! ! R6 R(6,10) 1.07 estimate D2E/DX2 ! ! R7 R(7,10) 1.07 estimate D2E/DX2 ! ! R8 R(8,10) 1.07 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! A1 A(5,4,10) 136.8827 estimate D2E/DX2 ! ! A2 A(1,5,2) 109.4712 estimate D2E/DX2 ! ! A3 A(1,5,3) 109.4712 estimate D2E/DX2 ! ! A4 A(1,5,4) 109.4712 estimate D2E/DX2 ! ! A5 A(2,5,3) 109.4713 estimate D2E/DX2 ! ! A6 A(2,5,4) 109.4712 estimate D2E/DX2 ! ! A7 A(3,5,4) 109.4712 estimate D2E/DX2 ! ! A8 A(4,10,6) 70.1969 estimate D2E/DX2 ! ! A9 A(4,10,7) 110.8749 estimate D2E/DX2 ! ! A10 A(4,10,8) 41.6261 estimate D2E/DX2 ! ! A11 A(4,10,9) 136.8827 estimate D2E/DX2 ! ! A12 A(6,10,7) 109.4712 estimate D2E/DX2 ! ! A13 A(6,10,8) 109.4712 estimate D2E/DX2 ! ! A14 A(6,10,9) 109.4712 estimate D2E/DX2 ! ! A15 A(7,10,8) 109.4713 estimate D2E/DX2 ! ! A16 A(7,10,9) 109.4712 estimate D2E/DX2 ! ! A17 A(8,10,9) 109.4712 estimate D2E/DX2 ! ! D1 D(10,4,5,1) 98.5199 estimate D2E/DX2 ! ! D2 D(10,4,5,2) -21.4801 estimate D2E/DX2 ! ! D3 D(10,4,5,3) -141.4801 estimate D2E/DX2 ! ! D4 D(5,4,10,6) -82.3117 estimate D2E/DX2 ! ! D5 D(5,4,10,7) 21.6841 estimate D2E/DX2 ! ! D6 D(5,4,10,8) 117.8793 estimate D2E/DX2 ! ! D7 D(5,4,10,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.033379 2.137742 0.000000 2 1 0 0.033397 3.650950 0.873652 3 1 0 0.033397 3.650950 -0.873652 4 1 0 -1.393276 3.146565 0.000000 5 7 0 -0.323276 3.146552 0.000000 6 1 0 -3.507135 2.480503 2.287744 7 1 0 -3.507117 3.993711 3.161395 8 1 0 -3.507117 3.993711 1.414092 9 1 0 -4.933790 3.489326 2.287744 10 5 0 -3.863790 3.489313 2.287744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.747302 0.000000 3 H 1.747302 1.747303 0.000000 4 H 1.747303 1.747303 1.747303 0.000000 5 N 1.070000 1.070000 1.070000 1.070000 0.000000 6 H 4.229243 3.988104 4.888735 3.185249 3.976726 7 H 5.096484 4.229243 5.379064 3.896203 4.566064 8 H 4.240211 3.597888 4.229243 2.680604 3.585273 9 H 5.633233 5.167081 5.890118 4.229243 5.158304 10 B 4.716825 4.148957 5.020818 3.384477 4.229243 6 7 8 9 10 6 H 0.000000 7 H 1.747302 0.000000 8 H 1.747302 1.747303 0.000000 9 H 1.747303 1.747303 1.747303 0.000000 10 B 1.070000 1.070000 1.070000 1.070000 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH8N Framework group C1[X(BH8N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.378298 0.231585 0.710388 2 1 0 1.597006 0.980318 -0.661489 3 1 0 2.560017 -0.460630 -0.883627 4 1 0 1.022053 -0.556079 -0.059841 5 7 0 1.889343 0.048799 -0.223642 6 1 0 -1.820243 0.123144 1.207371 7 1 0 -2.601535 0.871877 -0.164506 8 1 0 -1.638524 -0.569072 -0.386644 9 1 0 -3.176488 -0.664520 0.437142 10 5 0 -2.309197 -0.059643 0.273341 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231893 3.3065656 3.3065655 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 46 basis functions, 88 primitive gaussians, 46 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 39.7548774132 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 46 RedAO= T NBF= 46 NBsUse= 46 1.00D-06 NBFU= 46 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=1429893. SCF Done: E(RHF) = -83.5568157276 A.U. after 11 cycles Convg = 0.1889D-08 -V/T = 1.9967 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 46 NBasis= 46 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 44 NOA= 8 NOB= 8 NVA= 36 NVB= 36 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9435223500D-02 E2= -0.2916314744D-01 alpha-beta T2 = 0.7347527338D-01 E2= -0.2238651491D+00 beta-beta T2 = 0.9435223500D-02 E2= -0.2916314744D-01 ANorm= 0.1045153443D+01 E2 = -0.2821914440D+00 EUMP2 = -0.83839007171615D+02 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1405315. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.11D-03 Max=2.88D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.56D-03 Max=8.18D-03 LinEq1: Iter= 2 NonCon= 1 RMS=4.03D-04 Max=2.69D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.07D-04 Max=7.62D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.25D-05 Max=8.12D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.58D-06 Max=1.45D-05 LinEq1: Iter= 6 NonCon= 1 RMS=2.03D-07 Max=1.87D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.66D-08 Max=2.43D-07 LinEq1: Iter= 8 NonCon= 1 RMS=3.89D-09 Max=2.36D-08 LinEq1: Iter= 9 NonCon= 1 RMS=5.01D-10 Max=3.01D-09 LinEq1: Iter= 10 NonCon= 0 RMS=5.99D-11 Max=3.12D-10 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -15.82191 -7.31020 -1.38416 -0.84623 -0.84409 Alpha occ. eigenvalues -- -0.83928 -0.59333 -0.31248 -0.30541 -0.29966 Alpha virt. eigenvalues -- 0.04967 0.13252 0.14236 0.17845 0.45044 Alpha virt. eigenvalues -- 0.46065 0.46704 0.52952 0.68288 0.69638 Alpha virt. eigenvalues -- 0.69899 0.72849 0.72914 0.77028 0.94652 Alpha virt. eigenvalues -- 0.95189 0.95725 0.99275 1.04194 1.34663 Alpha virt. eigenvalues -- 1.40713 1.41123 1.41666 1.67980 1.68066 Alpha virt. eigenvalues -- 1.69036 1.69259 1.71157 2.40492 2.40609 Alpha virt. eigenvalues -- 2.40996 2.54043 2.54542 2.55477 3.92014 Alpha virt. eigenvalues -- 4.10527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.255558 -0.007568 -0.008978 -0.004777 0.292598 0.000009 2 H -0.007568 0.236260 -0.008026 -0.003950 0.288911 0.000013 3 H -0.008978 -0.008026 0.264944 -0.005010 0.292808 0.000005 4 H -0.004777 -0.003950 -0.005010 0.221595 0.248714 0.001290 5 N 0.292598 0.288911 0.292808 0.248714 6.861499 -0.000176 6 H 0.000009 0.000013 0.000005 0.001290 -0.000176 0.930808 7 H -0.000001 0.000023 -0.000001 -0.000451 0.000065 -0.038232 8 H 0.000035 0.000249 0.000030 0.013476 -0.002529 -0.057872 9 H 0.000000 -0.000005 0.000000 -0.000209 0.000015 -0.026544 10 B 0.000027 0.000227 0.000021 0.005223 -0.001215 0.404004 7 8 9 10 1 H -0.000001 0.000035 0.000000 0.000027 2 H 0.000023 0.000249 -0.000005 0.000227 3 H -0.000001 0.000030 0.000000 0.000021 4 H -0.000451 0.013476 -0.000209 0.005223 5 N 0.000065 -0.002529 0.000015 -0.001215 6 H -0.038232 -0.057872 -0.026544 0.404004 7 H 0.835602 -0.040043 -0.023509 0.429340 8 H -0.040043 1.042225 -0.025085 0.345771 9 H -0.023509 -0.025085 0.774550 0.436866 10 B 0.429340 0.345771 0.436866 3.565879 Mulliken atomic charges: 1 1 H 0.473099 2 H 0.493865 3 H 0.464207 4 H 0.524100 5 N -0.980692 6 H -0.213306 7 H -0.162794 8 H -0.276256 9 H -0.136079 10 B -0.186143 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 5 N 0.974578 10 B -0.974578 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 392.2483 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 18.8973 Y= 0.5445 Z= -2.2257 Tot= 19.0357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.7079 YY= -17.1622 ZZ= -17.4569 XY= -0.1288 XZ= 0.7938 YZ= -0.1135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2656 YY= 2.2802 ZZ= 1.9854 XY= -0.1288 XZ= 0.7938 YZ= -0.1135 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 140.0626 YYY= 2.3183 ZZZ= -7.1486 XYY= 20.2191 XXY= 1.7888 XXZ= -11.6506 XZZ= 22.4840 YZZ= 0.7986 YYZ= -2.8760 XYZ= 0.3121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -590.4609 YYYY= -32.8209 ZZZZ= -41.9827 XXXY= -17.5901 XXXZ= 35.7713 YYYX= -3.5957 YYYZ= -0.6661 ZZZX= 31.7428 ZZZY= 0.7991 XXYY= -98.2933 XXZZ= -86.6399 YYZZ= -11.4413 XXYZ= 7.8454 YYXZ= 6.8226 ZZXY= -2.3920 N-N= 3.975487741318D+01 E-N=-2.733441741712D+02 KE= 8.383426402901D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.012421769 0.030619248 0.001357626 2 1 -0.015622971 -0.014707429 -0.023360346 3 1 -0.011502833 -0.015305764 0.027417313 4 1 0.017455485 0.002823786 0.010655487 5 7 0.006088041 -0.000981944 -0.004736400 6 1 0.034376340 -0.095942375 0.000067283 7 1 0.034536920 0.046335228 0.078044411 8 1 0.038267057 0.051433728 -0.090447211 9 1 -0.094280237 0.000128658 -0.003268786 10 5 0.003103967 -0.004403136 0.004270622 ------------------------------------------------------------------- Cartesian Forces: Max 0.095942375 RMS 0.038626119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.110851627 RMS 0.037318219 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00785 0.04877 0.07001 Eigenvalues --- 0.09935 0.09935 0.11120 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.25000 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.372301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.00353839D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.07190041 RMS(Int)= 0.00032379 Iteration 2 RMS(Cart)= 0.00040767 RMS(Int)= 0.00002378 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.03301 0.00000 -0.04285 -0.04285 1.97916 R2 2.02201 -0.03121 0.00000 -0.04052 -0.04052 1.98149 R3 2.02201 -0.03344 0.00000 -0.04340 -0.04340 1.97861 R4 2.02201 -0.03346 0.00000 -0.04343 -0.04343 1.97857 R5 6.39574 -0.01959 0.00000 -0.11108 -0.11108 6.28465 R6 2.02201 0.10191 0.00000 0.13229 0.13229 2.15430 R7 2.02201 0.09708 0.00000 0.12601 0.12601 2.14802 R8 2.02201 0.11085 0.00000 0.14389 0.14389 2.16590 R9 2.02201 0.09428 0.00000 0.12238 0.12238 2.14439 A1 2.38905 -0.01196 0.00000 -0.02095 -0.02095 2.36810 A2 1.91063 0.00200 0.00000 0.00313 0.00305 1.91368 A3 1.91063 0.00242 0.00000 0.00740 0.00738 1.91801 A4 1.91063 -0.00084 0.00000 -0.00191 -0.00196 1.90868 A5 1.91063 0.00309 0.00000 0.00714 0.00714 1.91777 A6 1.91063 -0.00865 0.00000 -0.02124 -0.02128 1.88936 A7 1.91063 0.00199 0.00000 0.00547 0.00545 1.91609 A8 1.22517 0.00088 0.00000 0.00273 0.00275 1.22791 A9 1.93513 -0.00107 0.00000 -0.00249 -0.00250 1.93263 A10 0.72651 -0.00256 0.00000 -0.00671 -0.00671 0.71980 A11 2.38905 -0.00296 0.00000 -0.00730 -0.00731 2.38175 A12 1.91063 -0.00018 0.00000 -0.00016 -0.00016 1.91048 A13 1.91063 -0.00133 0.00000 -0.00289 -0.00289 1.90774 A14 1.91063 0.00021 0.00000 0.00168 0.00170 1.91233 A15 1.91063 -0.00121 0.00000 -0.00367 -0.00368 1.90696 A16 1.91063 0.00323 0.00000 0.00712 0.00710 1.91774 A17 1.91063 -0.00072 0.00000 -0.00209 -0.00211 1.90853 D1 1.71950 -0.00225 0.00000 -0.00662 -0.00657 1.71293 D2 -0.37490 0.00112 0.00000 0.00373 0.00367 -0.37123 D3 -2.46929 0.00142 0.00000 0.00463 0.00464 -2.46465 D4 -1.43661 0.00067 0.00000 0.00248 0.00247 -1.43414 D5 0.37846 0.00103 0.00000 0.00383 0.00382 0.38228 D6 2.05738 -0.00032 0.00000 -0.00082 -0.00083 2.05655 D7 3.14159 -0.00120 0.00000 -0.00442 -0.00440 3.13719 Item Value Threshold Converged? Maximum Force 0.110852 0.000450 NO RMS Force 0.037318 0.000300 NO Maximum Displacement 0.160567 0.001800 NO RMS Displacement 0.071859 0.001200 NO Predicted change in Energy=-4.719860D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.013684 2.162519 0.030538 2 1 0 -0.048136 3.644363 0.889462 3 1 0 0.003286 3.648129 -0.825113 4 1 0 -1.409596 3.147852 0.004409 5 7 0 -0.362697 3.149924 0.019947 6 1 0 -3.445000 2.409542 2.267721 7 1 0 -3.437096 4.023034 3.190622 8 1 0 -3.440504 4.020821 1.329124 9 1 0 -4.958328 3.488286 2.264989 10 5 0 -3.823574 3.484853 2.267017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.713126 0.000000 3 H 1.714487 1.715350 0.000000 4 H 1.708840 1.698062 1.713073 0.000000 5 N 1.047326 1.048559 1.047033 1.047016 0.000000 6 H 4.103649 3.868212 4.794831 3.132180 3.886033 7 H 5.016711 4.113852 5.301218 3.876680 4.501936 8 H 4.108856 3.441392 4.079133 2.577116 3.456197 9 H 5.585690 5.101610 5.847385 4.221329 5.125869 10 B 4.611471 4.022068 4.922681 3.325696 4.139948 6 7 8 9 10 6 H 0.000000 7 H 1.858807 0.000000 8 H 1.864726 1.861503 0.000000 9 H 1.858456 1.859274 1.860975 0.000000 10 B 1.140005 1.136683 1.146145 1.134762 0.000000 Stoichiometry BH8N Framework group C1[X(BH8N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.229240 0.966739 -0.169013 2 1 0 -1.614350 -0.110930 1.012232 3 1 0 -2.587513 -0.706945 -0.268450 4 1 0 -0.996637 -0.147161 -0.569076 5 7 0 -1.863271 0.000049 -0.000289 6 1 0 1.873512 1.049166 -0.192783 7 1 0 2.498369 -0.122321 1.108114 8 1 0 1.490827 -0.771699 -0.316091 9 1 0 3.224538 -0.159236 -0.603088 10 5 0 2.276678 0.000409 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 78.5645942 3.4426248 3.4419843 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 46 basis functions, 88 primitive gaussians, 46 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 39.6532104525 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 46 RedAO= T NBF= 46 NBsUse= 46 1.00D-06 NBFU= 46 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Petite list 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=1429893. SCF Done: E(RHF) = -83.6073258699 A.U. after 12 cycles Convg = 0.1508D-08 -V/T = 1.9995 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 46 NBasis= 46 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 44 NOA= 8 NOB= 8 NVA= 36 NVB= 36 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9153839969D-02 E2= -0.2836155049D-01 alpha-beta T2 = 0.7285313180D-01 E2= -0.2211868541D+00 beta-beta T2 = 0.9153839969D-02 E2= -0.2836155049D-01 ANorm= 0.1044586431D+01 E2 = -0.2779099551D+00 EUMP2 = -0.83885235824910D+02 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1405315. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.18D-03 Max=2.83D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.61D-03 Max=8.84D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.73D-04 Max=2.56D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.07D-04 Max=6.17D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.27D-05 Max=7.91D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.56D-06 Max=1.39D-05 LinEq1: Iter= 6 NonCon= 1 RMS=2.14D-07 Max=1.90D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.71D-08 Max=2.44D-07 LinEq1: Iter= 8 NonCon= 1 RMS=3.93D-09 Max=2.61D-08 LinEq1: Iter= 9 NonCon= 1 RMS=5.47D-10 Max=3.14D-09 LinEq1: Iter= 10 NonCon= 0 RMS=6.69D-11 Max=3.23D-10 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.006917860 0.016294162 0.001047174 2 1 -0.008984317 -0.007780533 -0.011929531 3 1 -0.006585748 -0.008118922 0.014773502 4 1 0.000767252 0.002908318 0.009750805 5 7 0.005054639 -0.000606668 -0.001957949 6 1 0.017657611 -0.047296331 -0.000434138 7 1 0.018241132 0.023071925 0.037198897 8 1 0.021210116 0.025111236 -0.046797823 9 1 -0.045504165 0.000402675 -0.003210806 10 5 0.005061341 -0.003985862 0.001559869 ------------------------------------------------------------------- Cartesian Forces: Max 0.047296331 RMS 0.019367235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.057126411 RMS 0.019084908 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.62D-02 DEPred=-4.72D-02 R= 9.79D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.79D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00776 0.04868 0.07023 Eigenvalues --- 0.09910 0.10080 0.11130 0.15884 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.24597 0.36732 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.399631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.85065900D-02 EMin= 2.29999325D-03 Quartic linear search produced a step of 1.62650. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.13513726 RMS(Int)= 0.08420333 Iteration 2 RMS(Cart)= 0.05591444 RMS(Int)= 0.04917303 Iteration 3 RMS(Cart)= 0.05411926 RMS(Int)= 0.01437020 Iteration 4 RMS(Cart)= 0.02228714 RMS(Int)= 0.00025614 Iteration 5 RMS(Cart)= 0.00001840 RMS(Int)= 0.00025592 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97916 -0.01766 -0.06969 -0.00165 -0.07134 1.90782 R2 1.98149 -0.01626 -0.06590 -0.00002 -0.06593 1.91556 R3 1.97861 -0.01809 -0.07059 -0.00238 -0.07298 1.90563 R4 1.97857 -0.01740 -0.07064 0.00006 -0.07059 1.90799 R5 6.28465 -0.02032 -0.18067 -0.50045 -0.68113 5.60353 R6 2.15430 0.05048 0.21517 -0.00901 0.20616 2.36046 R7 2.14802 0.04735 0.20496 -0.01113 0.19383 2.34185 R8 2.16590 0.05713 0.23404 -0.00203 0.23201 2.39791 R9 2.14439 0.04551 0.19905 -0.01247 0.18658 2.33097 A1 2.36810 -0.01267 -0.03407 -0.03394 -0.06802 2.30009 A2 1.91368 0.00131 0.00496 -0.00048 0.00378 1.91746 A3 1.91801 0.00196 0.01200 0.01063 0.02237 1.94038 A4 1.90868 -0.00051 -0.00318 -0.00052 -0.00414 1.90454 A5 1.91777 0.00230 0.01161 0.00604 0.01755 1.93532 A6 1.88936 -0.00674 -0.03461 -0.02286 -0.05783 1.83152 A7 1.91609 0.00155 0.00887 0.00669 0.01538 1.93147 A8 1.22791 0.00070 0.00447 0.00541 0.01012 1.23803 A9 1.93263 -0.00116 -0.00407 -0.00492 -0.00933 1.92330 A10 0.71980 -0.00370 -0.01092 -0.02157 -0.03262 0.68718 A11 2.38175 -0.00327 -0.01188 -0.01552 -0.02760 2.35415 A12 1.91048 -0.00009 -0.00025 0.00131 0.00102 1.91150 A13 1.90774 -0.00253 -0.00470 -0.01293 -0.01774 1.89000 A14 1.91233 0.00059 0.00276 0.00914 0.01212 1.92445 A15 1.90696 -0.00126 -0.00598 -0.00878 -0.01485 1.89210 A16 1.91774 0.00346 0.01156 0.01225 0.02338 1.94111 A17 1.90853 -0.00021 -0.00343 -0.00117 -0.00488 1.90364 D1 1.71293 -0.00181 -0.01069 -0.00735 -0.01764 1.69529 D2 -0.37123 0.00087 0.00596 0.00700 0.01244 -0.35879 D3 -2.46465 0.00125 0.00755 0.00957 0.01726 -2.44740 D4 -1.43414 0.00082 0.00403 0.00863 0.01249 -1.42165 D5 0.38228 0.00125 0.00621 0.01304 0.01910 0.40138 D6 2.05655 -0.00037 -0.00135 -0.00068 -0.00211 2.05444 D7 3.13719 -0.00145 -0.00715 -0.01353 -0.02028 3.11691 Item Value Threshold Converged? Maximum Force 0.057126 0.000450 NO RMS Force 0.019085 0.000300 NO Maximum Displacement 0.535048 0.001800 NO RMS Displacement 0.250511 0.001200 NO Predicted change in Energy=-2.503931D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.209837 2.216562 0.162018 2 1 0 -0.331271 3.640067 0.999314 3 1 0 -0.151132 3.665353 -0.656038 4 1 0 -1.553311 3.162150 0.075824 5 7 0 -0.545014 3.168264 0.127966 6 1 0 -3.231103 2.283308 2.160496 7 1 0 -3.181993 4.062109 3.142311 8 1 0 -3.215497 4.031990 1.108326 9 1 0 -4.874723 3.486435 2.158957 10 5 0 -3.641446 3.463084 2.159546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.655953 0.000000 3 H 1.664830 1.665317 0.000000 4 H 1.645141 1.604562 1.659801 0.000000 5 N 1.009574 1.013672 1.008416 1.009663 0.000000 6 H 3.623040 3.405608 4.396491 2.816595 3.482729 7 H 4.595857 3.591263 4.875550 3.586903 4.103522 8 H 3.636656 2.912773 3.554959 2.141388 2.972980 9 H 5.230823 4.691624 5.501684 3.934003 4.792968 10 B 4.161716 3.512082 4.488955 2.965260 3.715122 6 7 8 9 10 6 H 0.000000 7 H 2.032364 0.000000 8 H 2.040881 2.034484 0.000000 9 H 2.036910 2.040520 2.038256 0.000000 10 B 1.249101 1.239256 1.268917 1.233498 0.000000 Stoichiometry BH8N Framework group C1[X(BH8N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.008847 0.943534 -0.125912 2 1 0 -1.336668 -0.123412 0.947393 3 1 0 -2.389083 -0.674582 -0.219619 4 1 0 -0.860286 -0.141268 -0.584717 5 7 0 -1.672052 0.000000 -0.001195 6 1 0 1.607323 1.157603 -0.188423 7 1 0 2.244584 -0.171267 1.211044 8 1 0 1.159063 -0.824107 -0.380988 9 1 0 3.072938 -0.178225 -0.653762 10 5 0 2.043068 0.002344 0.000670 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3219505 4.2320864 4.2291381 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 46 basis functions, 88 primitive gaussians, 46 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 40.7703377193 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 46 RedAO= T NBF= 46 NBsUse= 46 1.00D-06 NBFU= 46 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Petite list 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=1429893. SCF Done: E(RHF) = -83.6471990924 A.U. after 11 cycles Convg = 0.2636D-08 -V/T = 2.0019 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 46 NBasis= 46 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 44 NOA= 8 NOB= 8 NVA= 36 NVB= 36 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8856826561D-02 E2= -0.2746962850D-01 alpha-beta T2 = 0.7265097605D-01 E2= -0.2180060419D+00 beta-beta T2 = 0.8856826561D-02 E2= -0.2746962850D-01 ANorm= 0.1044205262D+01 E2 = -0.2729452989D+00 EUMP2 = -0.83920144391336D+02 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1405315. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.51D-03 Max=3.56D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.71D-03 Max=1.11D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.16D-04 Max=1.88D-03 LinEq1: Iter= 3 NonCon= 1 RMS=9.72D-05 Max=5.27D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.43D-05 Max=1.02D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.71D-06 Max=1.16D-05 LinEq1: Iter= 6 NonCon= 1 RMS=2.73D-07 Max=2.16D-06 LinEq1: Iter= 7 NonCon= 1 RMS=4.23D-08 Max=2.86D-07 LinEq1: Iter= 8 NonCon= 1 RMS=4.61D-09 Max=4.09D-08 LinEq1: Iter= 9 NonCon= 1 RMS=7.02D-10 Max=4.31D-09 LinEq1: Iter= 10 NonCon= 0 RMS=7.78D-11 Max=3.38D-10 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.004508278 -0.011990057 0.000935901 2 1 0.001186539 0.005829494 0.011410644 3 1 0.005203019 0.006533917 -0.009593524 4 1 -0.034518775 0.003575062 0.006626193 5 7 0.005562874 -0.000718732 0.003690625 6 1 0.000135696 0.003703982 -0.000932333 7 1 -0.000196517 -0.002072189 -0.005959014 8 1 0.003475700 -0.000588985 -0.003351859 9 1 0.007762432 0.000196383 -0.002861279 10 5 0.006880753 -0.004468876 0.000034646 ------------------------------------------------------------------- Cartesian Forces: Max 0.034518775 RMS 0.008164110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022228579 RMS 0.007096955 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.49D-02 DEPred=-2.50D-02 R= 1.39D+00 SS= 1.41D+00 RLast= 8.16D-01 DXNew= 8.4853D-01 2.4490D+00 Trust test= 1.39D+00 RLast= 8.16D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00686 0.04742 0.07127 Eigenvalues --- 0.09815 0.10442 0.11160 0.15495 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16018 Eigenvalues --- 0.22627 0.30419 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37295 0.424761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.48244894D-02 EMin= 2.29962608D-03 Quartic linear search produced a step of 0.25113. Iteration 1 RMS(Cart)= 0.08397636 RMS(Int)= 0.12304952 Iteration 2 RMS(Cart)= 0.05416019 RMS(Int)= 0.08824328 Iteration 3 RMS(Cart)= 0.05375992 RMS(Int)= 0.05344364 Iteration 4 RMS(Cart)= 0.05369068 RMS(Int)= 0.01864549 Iteration 5 RMS(Cart)= 0.02868812 RMS(Int)= 0.00018216 Iteration 6 RMS(Cart)= 0.00004744 RMS(Int)= 0.00017982 Iteration 7 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90782 0.01283 -0.01792 0.03894 0.02102 1.92884 R2 1.91556 0.01277 -0.01656 0.03818 0.02163 1.93719 R3 1.90563 0.01271 -0.01833 0.03884 0.02051 1.92614 R4 1.90799 0.01677 -0.01773 0.04883 0.03110 1.93909 R5 5.60353 -0.02223 -0.17105 -0.73384 -0.90489 4.69864 R6 2.36046 -0.00345 0.05177 -0.02467 0.02710 2.38756 R7 2.34185 -0.00580 0.04868 -0.02949 0.01918 2.36104 R8 2.39791 0.00368 0.05826 -0.00912 0.04914 2.44705 R9 2.33097 -0.00776 0.04686 -0.03380 0.01306 2.34403 A1 2.30009 -0.01417 -0.01708 -0.04445 -0.06153 2.23856 A2 1.91746 0.00007 0.00095 -0.00196 -0.00122 1.91624 A3 1.94038 0.00032 0.00562 0.00263 0.00811 1.94850 A4 1.90454 0.00076 -0.00104 0.00514 0.00395 1.90849 A5 1.93532 0.00048 0.00441 0.00003 0.00441 1.93973 A6 1.83152 -0.00267 -0.01452 -0.01107 -0.02570 1.80583 A7 1.93147 0.00090 0.00386 0.00460 0.00838 1.93984 A8 1.23803 0.00044 0.00254 0.00577 0.00852 1.24656 A9 1.92330 -0.00137 -0.00234 -0.00729 -0.01002 1.91327 A10 0.68718 -0.00447 -0.00819 -0.02470 -0.03301 0.65417 A11 2.35415 -0.00343 -0.00693 -0.01734 -0.02454 2.32961 A12 1.91150 0.00010 0.00026 0.00268 0.00289 1.91439 A13 1.89000 -0.00359 -0.00445 -0.01639 -0.02094 1.86906 A14 1.92445 0.00100 0.00304 0.01115 0.01440 1.93886 A15 1.89210 -0.00126 -0.00373 -0.00935 -0.01320 1.87890 A16 1.94111 0.00352 0.00587 0.01357 0.01892 1.96004 A17 1.90364 -0.00002 -0.00123 -0.00287 -0.00435 1.89929 D1 1.69529 -0.00069 -0.00443 0.00028 -0.00408 1.69120 D2 -0.35879 0.00028 0.00312 0.00597 0.00894 -0.34985 D3 -2.44740 0.00081 0.00433 0.01002 0.01443 -2.43296 D4 -1.42165 0.00098 0.00314 0.01649 0.01945 -1.40220 D5 0.40138 0.00158 0.00480 0.02303 0.02763 0.42901 D6 2.05444 0.00001 -0.00053 0.01013 0.00955 2.06399 D7 3.11691 -0.00148 -0.00509 -0.00790 -0.01257 3.10434 Item Value Threshold Converged? Maximum Force 0.022229 0.000450 NO RMS Force 0.007097 0.000300 NO Maximum Displacement 0.489456 0.001800 NO RMS Displacement 0.267512 0.001200 NO Predicted change in Energy=-1.859174D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.410772 2.228261 0.299711 2 1 0 -0.572502 3.653104 1.162825 3 1 0 -0.333294 3.709430 -0.505406 4 1 0 -1.774743 3.186398 0.198198 5 7 0 -0.750858 3.190039 0.265816 6 1 0 -3.026844 2.244257 2.020692 7 1 0 -2.922984 4.056539 2.982825 8 1 0 -3.024977 3.990739 0.932370 9 1 0 -4.678857 3.482164 2.053916 10 5 0 -3.439497 3.438391 2.027772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.673709 0.000000 3 H 1.687625 1.686234 0.000000 4 H 1.669955 1.610498 1.687126 0.000000 5 N 1.020698 1.025117 1.019269 1.026122 0.000000 6 H 3.131432 2.957124 3.972797 2.403513 3.025592 7 H 4.105230 2.999988 4.358295 3.135244 3.584842 8 H 3.215688 2.486310 3.064553 1.658028 2.501406 9 H 4.781846 4.205402 5.048335 3.459052 4.325715 10 B 3.691041 3.002315 4.017331 2.486412 3.224120 6 7 8 9 10 6 H 0.000000 7 H 2.054471 0.000000 8 H 2.057826 2.054045 0.000000 9 H 2.064621 2.067817 2.061997 0.000000 10 B 1.263443 1.249408 1.294921 1.240408 0.000000 Stoichiometry BH8N Framework group C1[X(BH8N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.789943 0.953749 -0.129046 2 1 0 -1.073477 -0.111077 0.945256 3 1 0 -2.177895 -0.687505 -0.191133 4 1 0 -0.631873 -0.152153 -0.602970 5 7 0 -1.449513 -0.000070 -0.001918 6 1 0 1.333144 1.171439 -0.198384 7 1 0 1.912054 -0.187850 1.229218 8 1 0 0.874665 -0.821658 -0.426442 9 1 0 2.826918 -0.188386 -0.625206 10 5 0 1.774600 0.004786 0.002427 --------------------------------------------------------------------- Rotational constants (GHZ): 71.9491236 5.5282126 5.5219591 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 46 basis functions, 88 primitive gaussians, 46 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 42.6394945453 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 46 RedAO= T NBF= 46 NBsUse= 46 1.00D-06 NBFU= 46 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Petite list 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=1429893. SCF Done: E(RHF) = -83.6635742118 A.U. after 10 cycles Convg = 0.4818D-08 -V/T = 2.0029 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 46 NBasis= 46 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 44 NOA= 8 NOB= 8 NVA= 36 NVB= 36 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9189480431D-02 E2= -0.2807801623D-01 alpha-beta T2 = 0.7428053735D-01 E2= -0.2203844568D+00 beta-beta T2 = 0.9189480431D-02 E2= -0.2807801623D-01 ANorm= 0.1045303544D+01 E2 = -0.2765404892D+00 EUMP2 = -0.83940114701075D+02 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1405315. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.73D-03 Max=3.95D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.72D-03 Max=1.01D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.28D-04 Max=1.65D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.08D-04 Max=5.82D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.57D-05 Max=1.08D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.01D-06 Max=1.14D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.50D-07 Max=2.91D-06 LinEq1: Iter= 7 NonCon= 1 RMS=5.06D-08 Max=3.40D-07 LinEq1: Iter= 8 NonCon= 1 RMS=5.75D-09 Max=4.64D-08 LinEq1: Iter= 9 NonCon= 1 RMS=8.62D-10 Max=5.21D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-10 Max=4.50D-10 LinEq1: Iter= 11 NonCon= 0 RMS=1.31D-11 Max=5.52D-11 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001987655 -0.001582484 0.000171144 2 1 -0.001491802 0.000761817 0.002190473 3 1 0.001845304 0.000974188 -0.001284361 4 1 -0.026425483 0.005749727 0.009092260 5 7 0.014075751 -0.004417677 0.001677991 6 1 -0.001894565 0.009277449 -0.000881024 7 1 -0.001778020 -0.004222786 -0.009710650 8 1 -0.006019234 -0.001999589 0.005064323 9 1 0.012738674 -0.000326012 -0.002253221 10 5 0.006961721 -0.004214633 -0.004066935 ------------------------------------------------------------------- Cartesian Forces: Max 0.026425483 RMS 0.007248941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016547554 RMS 0.005754809 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.00D-02 DEPred=-1.86D-02 R= 1.07D+00 SS= 1.41D+00 RLast= 9.13D-01 DXNew= 1.4270D+00 2.7400D+00 Trust test= 1.07D+00 RLast= 9.13D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00230 0.00771 0.04568 0.07434 Eigenvalues --- 0.09686 0.10568 0.11189 0.15069 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.17221 Eigenvalues --- 0.22609 0.30935 0.35019 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37284 0.406691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.12851696D-03 EMin= 2.10190486D-03 Quartic linear search produced a step of 0.54570. Iteration 1 RMS(Cart)= 0.12195149 RMS(Int)= 0.09154995 Iteration 2 RMS(Cart)= 0.05418709 RMS(Int)= 0.05601027 Iteration 3 RMS(Cart)= 0.05308094 RMS(Int)= 0.02122147 Iteration 4 RMS(Cart)= 0.03225950 RMS(Int)= 0.00036823 Iteration 5 RMS(Cart)= 0.00008920 RMS(Int)= 0.00036390 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.00036390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92884 0.00216 0.01147 -0.00200 0.00947 1.93831 R2 1.93719 0.00200 0.01180 -0.00263 0.00917 1.94636 R3 1.92614 0.00222 0.01119 -0.00162 0.00957 1.93571 R4 1.93909 0.01655 0.01697 0.04756 0.06454 2.00363 R5 4.69864 -0.01557 -0.49380 -0.22515 -0.71895 3.97969 R6 2.38756 -0.00938 0.01479 -0.03422 -0.01943 2.36813 R7 2.36104 -0.01025 0.01047 -0.03520 -0.02473 2.33631 R8 2.44705 -0.00706 0.02682 -0.03225 -0.00543 2.44162 R9 2.34403 -0.01279 0.00713 -0.04276 -0.03563 2.30840 A1 2.23856 -0.00739 -0.03358 -0.02006 -0.05364 2.18492 A2 1.91624 -0.00008 -0.00066 -0.00302 -0.00365 1.91259 A3 1.94850 -0.00080 0.00443 -0.00407 0.00001 1.94851 A4 1.90849 0.00213 0.00215 0.01731 0.01928 1.92776 A5 1.93973 0.00038 0.00241 0.00009 0.00254 1.94228 A6 1.80583 -0.00345 -0.01402 -0.02456 -0.03854 1.76728 A7 1.93984 0.00171 0.00457 0.01328 0.01768 1.95752 A8 1.24656 -0.00303 0.00465 -0.02457 -0.01931 1.22724 A9 1.91327 -0.00349 -0.00547 -0.03739 -0.04352 1.86976 A10 0.65417 0.00432 -0.01801 0.04851 0.03107 0.68524 A11 2.32961 0.00068 -0.01339 0.02410 0.01075 2.34036 A12 1.91439 0.00057 0.00158 0.00839 0.00947 1.92386 A13 1.86906 0.00052 -0.01143 0.00674 -0.00552 1.86354 A14 1.93886 0.00145 0.00786 0.00205 0.00978 1.94863 A15 1.87890 -0.00190 -0.00720 0.00364 -0.00288 1.87602 A16 1.96004 0.00272 0.01033 0.01721 0.02723 1.98727 A17 1.89929 -0.00361 -0.00238 -0.03900 -0.04171 1.85758 D1 1.69120 -0.00060 -0.00223 0.01833 0.01581 1.70702 D2 -0.34985 0.00032 0.00488 0.02673 0.03160 -0.31824 D3 -2.43296 0.00104 0.00788 0.03430 0.04248 -2.39048 D4 -1.40220 0.00021 0.01061 0.16478 0.17522 -1.22697 D5 0.42901 0.00086 0.01508 0.17653 0.19239 0.62140 D6 2.06399 0.00335 0.00521 0.24386 0.24831 2.31229 D7 3.10434 0.00102 -0.00686 0.18752 0.18079 -2.99805 Item Value Threshold Converged? Maximum Force 0.016548 0.000450 NO RMS Force 0.005755 0.000300 NO Maximum Displacement 0.452189 0.001800 NO RMS Displacement 0.231815 0.001200 NO Predicted change in Energy=-1.277395D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.597223 2.211050 0.323580 2 1 0 -0.743848 3.542853 1.336455 3 1 0 -0.416541 3.773193 -0.311528 4 1 0 -1.951403 3.260791 0.300283 5 7 0 -0.896531 3.190450 0.380769 6 1 0 -2.787556 2.281751 1.903381 7 1 0 -2.724610 4.124698 2.780819 8 1 0 -3.034428 3.964828 0.771746 9 1 0 -4.499702 3.397263 2.030845 10 5 0 -3.283485 3.432447 1.922368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.679617 0.000000 3 H 1.695966 1.695888 0.000000 4 H 1.713565 1.615983 1.729934 0.000000 5 N 1.025710 1.029968 1.024332 1.060274 0.000000 6 H 2.701541 2.467494 3.570985 2.056111 2.592307 7 H 3.771716 2.519554 3.874706 2.738109 3.158311 8 H 3.035879 2.396606 2.839637 1.375095 2.307190 9 H 4.421673 3.822279 4.722313 3.083390 3.968420 10 B 3.356179 2.608686 3.650447 2.105960 2.851778 6 7 8 9 10 6 H 0.000000 7 H 2.042134 0.000000 8 H 2.043109 2.039097 0.000000 9 H 2.047452 2.059750 2.013576 0.000000 10 B 1.253159 1.236321 1.292049 1.221552 0.000000 Stoichiometry BH8N Framework group C1[X(BH8N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.650434 0.924943 -0.247548 2 1 0 -0.869253 0.028603 0.938809 3 1 0 -2.005941 -0.723819 -0.070070 4 1 0 -0.433467 -0.230098 -0.595651 5 7 0 -1.282974 -0.001183 -0.003944 6 1 0 1.041563 1.135248 -0.162395 7 1 0 1.618715 -0.255765 1.216841 8 1 0 0.790225 -0.855492 -0.547203 9 1 0 2.645731 -0.073546 -0.559280 10 5 0 1.568737 0.011641 0.010821 --------------------------------------------------------------------- Rotational constants (GHZ): 72.1655557 6.9462165 6.9363171 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 46 basis functions, 88 primitive gaussians, 46 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.6435378986 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 46 RedAO= T NBF= 46 NBsUse= 46 1.00D-06 NBFU= 46 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Petite list 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=1429893. SCF Done: E(RHF) = -83.6698137649 A.U. after 11 cycles Convg = 0.5973D-08 -V/T = 2.0021 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 46 NBasis= 46 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 44 NOA= 8 NOB= 8 NVA= 36 NVB= 36 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9613396486D-02 E2= -0.2906099571D-01 alpha-beta T2 = 0.7546305604D-01 E2= -0.2232725545D+00 beta-beta T2 = 0.9613396486D-02 E2= -0.2906099571D-01 ANorm= 0.1046274270D+01 E2 = -0.2813945460D+00 EUMP2 = -0.83951208310865D+02 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1405315. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.81D-03 Max=3.25D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.68D-03 Max=1.11D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.41D-04 Max=2.04D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.18D-04 Max=6.11D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.58D-05 Max=1.07D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.03D-06 Max=1.09D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.79D-07 Max=2.84D-06 LinEq1: Iter= 7 NonCon= 1 RMS=5.67D-08 Max=3.58D-07 LinEq1: Iter= 8 NonCon= 1 RMS=7.27D-09 Max=3.76D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.04D-09 Max=5.39D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.34D-10 Max=6.84D-10 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-11 Max=7.39D-11 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000401434 0.003541841 0.000233404 2 1 -0.000817786 -0.001165511 -0.001926066 3 1 -0.000025859 -0.001833018 0.001834874 4 1 -0.010447613 0.006814654 0.008564685 5 7 0.018413464 -0.007645244 -0.003000576 6 1 -0.003219188 0.006683626 0.000518122 7 1 0.000265575 -0.002206886 -0.006501795 8 1 -0.011535936 -0.000602985 0.007977751 9 1 0.006560657 -0.000168330 0.000923036 10 5 0.000405250 -0.003418147 -0.008623436 ------------------------------------------------------------------- Cartesian Forces: Max 0.018413464 RMS 0.006028864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018133874 RMS 0.005655308 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.11D-02 DEPred=-1.28D-02 R= 8.68D-01 SS= 1.41D+00 RLast= 8.37D-01 DXNew= 2.4000D+00 2.5097D+00 Trust test= 8.68D-01 RLast= 8.37D-01 DXMaxT set to 2.40D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00231 0.01892 0.04696 0.07839 Eigenvalues --- 0.09370 0.10700 0.11230 0.13530 0.15951 Eigenvalues --- 0.16000 0.16000 0.16001 0.16041 0.17064 Eigenvalues --- 0.23205 0.24186 0.33839 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37714 0.412001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.17716108D-03 EMin= 2.28579482D-03 Quartic linear search produced a step of 0.21529. Iteration 1 RMS(Cart)= 0.11151559 RMS(Int)= 0.01741686 Iteration 2 RMS(Cart)= 0.02077568 RMS(Int)= 0.00210950 Iteration 3 RMS(Cart)= 0.00049026 RMS(Int)= 0.00207358 Iteration 4 RMS(Cart)= 0.00000220 RMS(Int)= 0.00207358 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00207358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93831 -0.00328 0.00204 0.00487 0.00691 1.94522 R2 1.94636 -0.00231 0.00197 0.00731 0.00928 1.95564 R3 1.93571 -0.00230 0.00206 0.00774 0.00980 1.94551 R4 2.00363 0.01813 0.01389 0.08034 0.09423 2.09786 R5 3.97969 0.00039 -0.15478 -0.06254 -0.21733 3.76236 R6 2.36813 -0.00742 -0.00418 -0.04035 -0.04454 2.32359 R7 2.33631 -0.00563 -0.00532 -0.03704 -0.04236 2.29394 R8 2.44162 -0.00958 -0.00117 -0.04061 -0.04178 2.39984 R9 2.30840 -0.00645 -0.00767 -0.04242 -0.05009 2.25831 A1 2.18492 0.00631 -0.01155 0.00651 -0.00504 2.17988 A2 1.91259 -0.00065 -0.00079 -0.00709 -0.00778 1.90481 A3 1.94851 -0.00130 0.00000 -0.00688 -0.00721 1.94130 A4 1.92776 0.00176 0.00415 0.01666 0.02064 1.94840 A5 1.94228 -0.00010 0.00055 -0.00086 -0.00024 1.94204 A6 1.76728 -0.00120 -0.00830 -0.01728 -0.02550 1.74178 A7 1.95752 0.00152 0.00381 0.01463 0.01827 1.97579 A8 1.22724 -0.00424 -0.00416 -0.02625 -0.02613 1.20112 A9 1.86976 -0.00699 -0.00937 -0.07408 -0.08618 1.78357 A10 0.68524 0.01319 0.00669 0.09037 0.09987 0.78511 A11 2.34036 0.00804 0.00231 0.06733 0.07099 2.41135 A12 1.92386 0.00041 0.00204 0.01208 0.01289 1.93674 A13 1.86354 0.00605 -0.00119 0.02240 0.01656 1.88010 A14 1.94863 0.00048 0.00211 -0.00699 -0.00472 1.94391 A15 1.87602 -0.00221 -0.00062 0.01059 0.01497 1.89099 A16 1.98727 0.00052 0.00586 0.01582 0.02204 2.00931 A17 1.85758 -0.00516 -0.00898 -0.05500 -0.06525 1.79233 D1 1.70702 -0.00025 0.00340 0.00272 0.00579 1.71281 D2 -0.31824 0.00040 0.00680 0.01294 0.01976 -0.29848 D3 -2.39048 0.00052 0.00915 0.01728 0.02673 -2.36375 D4 -1.22697 -0.00145 0.03772 0.08451 0.12268 -1.10429 D5 0.62140 0.00005 0.04142 0.11292 0.15914 0.78053 D6 2.31229 0.00704 0.05346 0.23298 0.28074 2.59303 D7 -2.99805 0.00311 0.03892 0.12970 0.16908 -2.82897 Item Value Threshold Converged? Maximum Force 0.018134 0.000450 NO RMS Force 0.005655 0.000300 NO Maximum Displacement 0.342843 0.001800 NO RMS Displacement 0.122947 0.001200 NO Predicted change in Energy=-5.171318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.641692 2.193196 0.285032 2 1 0 -0.764689 3.434705 1.413112 3 1 0 -0.367976 3.797208 -0.204018 4 1 0 -2.002678 3.324233 0.340951 5 7 0 -0.904916 3.179124 0.420141 6 1 0 -2.707951 2.339637 1.837586 7 1 0 -2.655789 4.184975 2.641123 8 1 0 -3.215853 3.943327 0.721573 9 1 0 -4.423165 3.341064 2.095427 10 5 0 -3.250620 3.441856 1.887791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.681975 0.000000 3 H 1.699101 1.704083 0.000000 4 H 1.770496 1.641448 1.786882 0.000000 5 N 1.029367 1.034880 1.029518 1.110139 0.000000 6 H 2.588686 2.270599 3.430473 1.925294 2.442299 7 H 3.684418 2.376378 3.671413 2.541303 3.001674 8 H 3.143220 2.597139 2.998079 1.414193 2.452610 9 H 4.346800 3.722737 4.684023 2.989519 3.900113 10 B 3.306735 2.530854 3.579326 1.990956 2.779451 6 7 8 9 10 6 H 0.000000 7 H 2.013372 0.000000 8 H 2.018730 2.014134 0.000000 9 H 2.002823 2.033123 1.925564 0.000000 10 B 1.229592 1.213903 1.269939 1.195046 0.000000 Stoichiometry BH8N Framework group C1[X(BH8N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.645120 0.839274 -0.448952 2 1 0 -0.836422 0.252422 0.904064 3 1 0 -1.973905 -0.733058 0.104777 4 1 0 -0.348052 -0.362584 -0.537328 5 7 0 -1.255098 -0.004516 -0.006798 6 1 0 0.928876 1.054674 -0.277347 7 1 0 1.479901 -0.175539 1.218184 8 1 0 0.941019 -0.943551 -0.564090 9 1 0 2.618913 -0.004903 -0.457264 10 5 0 1.524096 0.020975 0.021109 --------------------------------------------------------------------- Rotational constants (GHZ): 72.8277637 7.2789466 7.2722555 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 46 basis functions, 88 primitive gaussians, 46 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 45.0329463476 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 46 RedAO= T NBF= 46 NBsUse= 46 1.00D-06 NBFU= 46 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Petite list 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=1429893. SCF Done: E(RHF) = -83.6708012846 A.U. after 11 cycles Convg = 0.7152D-08 -V/T = 2.0020 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 46 NBasis= 46 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 44 NOA= 8 NOB= 8 NVA= 36 NVB= 36 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9868472763D-02 E2= -0.2962580161D-01 alpha-beta T2 = 0.7629627505D-01 E2= -0.2252278336D+00 beta-beta T2 = 0.9868472763D-02 E2= -0.2962580161D-01 ANorm= 0.1046916052D+01 E2 = -0.2844794369D+00 EUMP2 = -0.83955280721437D+02 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1405315. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.84D-03 Max=3.53D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.67D-03 Max=1.02D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.70D-04 Max=2.07D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.28D-04 Max=7.56D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.68D-05 Max=1.27D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.16D-06 Max=1.14D-05 LinEq1: Iter= 6 NonCon= 1 RMS=4.15D-07 Max=2.89D-06 LinEq1: Iter= 7 NonCon= 1 RMS=6.24D-08 Max=3.90D-07 LinEq1: Iter= 8 NonCon= 1 RMS=8.36D-09 Max=6.19D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.28D-09 Max=6.42D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.63D-10 Max=6.17D-10 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-11 Max=9.20D-11 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002938338 0.006662487 0.000534236 2 1 -0.000348939 -0.001436109 -0.006284639 3 1 -0.002927735 -0.004291238 0.003966527 4 1 0.008161711 0.003378035 0.008322376 5 7 0.000540007 0.000333343 -0.002696227 6 1 -0.002092540 -0.001367466 0.002917120 7 1 0.003570355 0.002621904 0.000030976 8 1 0.002349418 -0.000871017 -0.001259956 9 1 -0.004867621 -0.000794111 0.005285594 10 5 -0.001446318 -0.004235828 -0.010816008 ------------------------------------------------------------------- Cartesian Forces: Max 0.010816008 RMS 0.004180097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009347878 RMS 0.003772643 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.07D-03 DEPred=-5.17D-03 R= 7.87D-01 SS= 1.41D+00 RLast= 4.93D-01 DXNew= 4.0363D+00 1.4800D+00 Trust test= 7.87D-01 RLast= 4.93D-01 DXMaxT set to 2.40D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00287 0.01886 0.04419 0.07834 Eigenvalues --- 0.09217 0.10750 0.11280 0.13877 0.15279 Eigenvalues --- 0.16000 0.16000 0.16005 0.16016 0.19857 Eigenvalues --- 0.22158 0.27822 0.34364 0.37227 0.37230 Eigenvalues --- 0.37230 0.37240 0.37680 0.399301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.53057220D-03 EMin= 2.29608152D-03 Quartic linear search produced a step of -0.02709. Iteration 1 RMS(Cart)= 0.05860382 RMS(Int)= 0.00259176 Iteration 2 RMS(Cart)= 0.00324670 RMS(Int)= 0.00059096 Iteration 3 RMS(Cart)= 0.00000755 RMS(Int)= 0.00059092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94522 -0.00720 -0.00019 -0.01846 -0.01865 1.92657 R2 1.95564 -0.00643 -0.00025 -0.01589 -0.01614 1.93950 R3 1.94551 -0.00651 -0.00027 -0.01613 -0.01640 1.92911 R4 2.09786 -0.00610 -0.00255 -0.00389 -0.00644 2.09142 R5 3.76236 -0.00170 0.00589 -0.13195 -0.12606 3.63630 R6 2.32359 0.00018 0.00121 -0.00266 -0.00145 2.32214 R7 2.29394 0.00337 0.00115 0.00619 0.00734 2.30128 R8 2.39984 0.00088 0.00113 -0.00163 -0.00050 2.39934 R9 2.25831 0.00576 0.00136 0.01174 0.01310 2.27141 A1 2.17988 0.00935 0.00014 0.03929 0.03942 2.21930 A2 1.90481 0.00036 0.00021 0.00148 0.00170 1.90651 A3 1.94130 0.00005 0.00020 -0.00287 -0.00267 1.93863 A4 1.94840 -0.00212 -0.00056 -0.01111 -0.01167 1.93674 A5 1.94204 -0.00026 0.00001 0.00017 0.00014 1.94218 A6 1.74178 0.00101 0.00069 0.00583 0.00651 1.74829 A7 1.97579 0.00102 -0.00049 0.00725 0.00674 1.98253 A8 1.20112 0.00582 0.00071 0.04350 0.04391 1.24502 A9 1.78357 -0.00532 0.00233 -0.05752 -0.05479 1.72878 A10 0.78511 -0.00306 -0.00271 -0.00551 -0.00652 0.77860 A11 2.41135 0.00529 -0.00192 0.05040 0.04768 2.45903 A12 1.93674 -0.00109 -0.00035 0.00292 0.00302 1.93976 A13 1.88010 0.00127 -0.00045 0.00304 0.00199 1.88208 A14 1.94391 -0.00254 0.00013 -0.00953 -0.01057 1.93335 A15 1.89099 -0.00175 -0.00041 0.00362 0.00289 1.89388 A16 2.00931 -0.00039 -0.00060 -0.00537 -0.00567 2.00364 A17 1.79233 0.00512 0.00177 0.00665 0.00973 1.80206 D1 1.71281 0.00019 -0.00016 -0.02033 -0.02048 1.69233 D2 -0.29848 0.00005 -0.00054 -0.02085 -0.02135 -0.31983 D3 -2.36375 -0.00067 -0.00072 -0.02752 -0.02828 -2.39203 D4 -1.10429 -0.00055 -0.00332 0.10453 0.10261 -1.00169 D5 0.78053 0.00066 -0.00431 0.13149 0.12663 0.90717 D6 2.59303 0.00345 -0.00760 0.19295 0.18573 2.77876 D7 -2.82897 -0.00177 -0.00458 0.08345 0.07763 -2.75135 Item Value Threshold Converged? Maximum Force 0.009348 0.000450 NO RMS Force 0.003773 0.000300 NO Maximum Displacement 0.129116 0.001800 NO RMS Displacement 0.059669 0.001200 NO Predicted change in Energy=-1.403134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.710017 2.209391 0.239692 2 1 0 -0.739552 3.375559 1.431894 3 1 0 -0.363790 3.806796 -0.158318 4 1 0 -2.003438 3.382271 0.391762 5 7 0 -0.914847 3.188184 0.438148 6 1 0 -2.683190 2.342360 1.860008 7 1 0 -2.645322 4.226284 2.582356 8 1 0 -3.227669 3.887216 0.678996 9 1 0 -4.409698 3.322377 2.107343 10 5 0 -3.237806 3.438885 1.866839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.667983 0.000000 3 H 1.682257 1.689952 0.000000 4 H 1.752630 1.636865 1.780802 0.000000 5 N 1.019498 1.026338 1.020841 1.106730 0.000000 6 H 2.556661 2.242434 3.405558 1.923337 2.421599 7 H 3.647100 2.383119 3.590634 2.433737 2.944457 8 H 3.057230 2.649410 2.984856 1.355070 2.428127 9 H 4.291212 3.732162 4.662323 2.955824 3.875333 10 B 3.247920 2.536624 3.535052 1.924247 2.738640 6 7 8 9 10 6 H 0.000000 7 H 2.018016 0.000000 8 H 2.019363 2.019127 0.000000 9 H 2.000609 2.038555 1.938146 0.000000 10 B 1.228825 1.217784 1.269676 1.201976 0.000000 Stoichiometry BH8N Framework group C1[X(BH8N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.605707 0.948438 -0.061123 2 1 0 -0.862555 -0.165623 0.933241 3 1 0 -1.955240 -0.686695 -0.245937 4 1 0 -0.312700 -0.101174 -0.607160 5 7 0 -1.237642 -0.000802 -0.007777 6 1 0 0.920538 1.047722 0.319332 7 1 0 1.433412 -0.804207 0.935539 8 1 0 0.927624 -0.486826 -0.993275 9 1 0 2.614292 0.231276 -0.364078 10 5 0 1.500765 0.004541 0.027579 --------------------------------------------------------------------- Rotational constants (GHZ): 73.1919325 7.4697280 7.4656617 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 46 basis functions, 88 primitive gaussians, 46 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 45.3970435477 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 46 RedAO= T NBF= 46 NBsUse= 46 1.00D-06 NBFU= 46 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Petite list 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=1429893. SCF Done: E(RHF) = -83.6730566276 A.U. after 12 cycles Convg = 0.2178D-08 -V/T = 2.0012 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 46 NBasis= 46 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 44 NOA= 8 NOB= 8 NVA= 36 NVB= 36 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9833872260D-02 E2= -0.2965312580D-01 alpha-beta T2 = 0.7583544142D-01 E2= -0.2248329456D+00 beta-beta T2 = 0.9833872260D-02 E2= -0.2965312580D-01 ANorm= 0.1046662881D+01 E2 = -0.2841391972D+00 EUMP2 = -0.83957195824857D+02 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1405315. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.77D-03 Max=3.60D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.63D-03 Max=1.04D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.53D-04 Max=1.98D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.23D-04 Max=8.70D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.57D-05 Max=1.21D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.95D-06 Max=1.22D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.61D-07 Max=2.44D-06 LinEq1: Iter= 7 NonCon= 1 RMS=5.57D-08 Max=3.39D-07 LinEq1: Iter= 8 NonCon= 1 RMS=7.58D-09 Max=5.16D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-09 Max=6.76D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.44D-10 Max=5.69D-10 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-11 Max=8.10D-11 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000717210 -0.001135965 -0.000218833 2 1 0.000947154 -0.000138750 -0.000814248 3 1 0.000663857 0.000171965 -0.000467871 4 1 0.001635733 0.002727598 0.005241974 5 7 0.002451228 0.002104076 -0.002644738 6 1 -0.001989187 -0.000808597 0.002632306 7 1 0.002355886 0.001342871 -0.001193959 8 1 0.001430493 -0.000329919 -0.000590149 9 1 -0.001777932 0.000538320 0.003475746 10 5 -0.005000021 -0.004471600 -0.005420227 ------------------------------------------------------------------- Cartesian Forces: Max 0.005420227 RMS 0.002393556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010973457 RMS 0.002775446 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.92D-03 DEPred=-1.40D-03 R= 1.36D+00 SS= 1.41D+00 RLast= 3.08D-01 DXNew= 4.0363D+00 9.2512D-01 Trust test= 1.36D+00 RLast= 3.08D-01 DXMaxT set to 2.40D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00391 0.01485 0.03318 0.07501 Eigenvalues --- 0.08945 0.10201 0.10741 0.11329 0.14541 Eigenvalues --- 0.15991 0.16000 0.16005 0.16067 0.17766 Eigenvalues --- 0.21352 0.25701 0.35251 0.36901 0.37230 Eigenvalues --- 0.37231 0.37296 0.37716 0.517631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.03580247D-03 EMin= 2.19687161D-03 Quartic linear search produced a step of 0.78266. Iteration 1 RMS(Cart)= 0.11260248 RMS(Int)= 0.01135717 Iteration 2 RMS(Cart)= 0.01177226 RMS(Int)= 0.00641065 Iteration 3 RMS(Cart)= 0.00014757 RMS(Int)= 0.00640984 Iteration 4 RMS(Cart)= 0.00000198 RMS(Int)= 0.00640984 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00640984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92657 0.00099 -0.01460 -0.01100 -0.02560 1.90097 R2 1.93950 -0.00065 -0.01263 -0.01641 -0.02905 1.91045 R3 1.92911 0.00074 -0.01283 -0.00976 -0.02259 1.90652 R4 2.09142 0.00294 -0.00504 0.02234 0.01730 2.10872 R5 3.63630 0.00224 -0.09866 0.02695 -0.07171 3.56459 R6 2.32214 -0.00019 -0.00113 -0.01990 -0.02103 2.30111 R7 2.30128 0.00131 0.00574 -0.00394 0.00180 2.30308 R8 2.39934 0.00045 -0.00039 -0.01868 -0.01906 2.38027 R9 2.27141 0.00238 0.01025 0.00527 0.01552 2.28693 A1 2.21930 0.01097 0.03085 0.11467 0.14552 2.36482 A2 1.90651 -0.00010 0.00133 -0.00004 0.00145 1.90796 A3 1.93863 0.00012 -0.00209 -0.00643 -0.00856 1.93008 A4 1.93674 -0.00175 -0.00913 -0.02633 -0.03543 1.90131 A5 1.94218 -0.00047 0.00011 -0.00276 -0.00305 1.93913 A6 1.74829 0.00176 0.00509 0.02495 0.02989 1.77818 A7 1.98253 0.00054 0.00528 0.01289 0.01798 2.00051 A8 1.24502 0.00486 0.03436 0.10912 0.13801 1.38303 A9 1.72878 -0.00469 -0.04288 -0.13134 -0.16906 1.55973 A10 0.77860 -0.00168 -0.00510 -0.01129 0.00189 0.78048 A11 2.45903 0.00417 0.03732 0.10505 0.13099 2.59002 A12 1.93976 -0.00075 0.00236 0.00708 0.01322 1.95298 A13 1.88208 0.00164 0.00155 0.00967 0.00325 1.88534 A14 1.93335 -0.00199 -0.00827 -0.01467 -0.03669 1.89665 A15 1.89388 -0.00178 0.00226 0.00205 0.00303 1.89691 A16 2.00364 -0.00012 -0.00444 -0.01485 -0.01391 1.98974 A17 1.80206 0.00344 0.00762 0.01315 0.03400 1.83606 D1 1.69233 0.00002 -0.01603 -0.06093 -0.07714 1.61519 D2 -0.31983 -0.00009 -0.01671 -0.06358 -0.07981 -0.39965 D3 -2.39203 -0.00082 -0.02213 -0.08093 -0.10337 -2.49540 D4 -1.00169 -0.00053 0.08031 -0.09394 0.00162 -1.00007 D5 0.90717 0.00033 0.09911 -0.04133 0.05525 0.96242 D6 2.77876 0.00277 0.14537 0.09618 0.23979 3.01855 D7 -2.75135 -0.00265 0.06075 -0.18767 -0.13787 -2.88922 Item Value Threshold Converged? Maximum Force 0.010973 0.000450 NO RMS Force 0.002775 0.000300 NO Maximum Displacement 0.328447 0.001800 NO RMS Displacement 0.118644 0.001200 NO Predicted change in Energy=-2.919833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.723865 2.264335 0.207242 2 1 0 -0.586487 3.383256 1.405574 3 1 0 -0.359214 3.832398 -0.182199 4 1 0 -1.965530 3.430854 0.495741 5 7 0 -0.868865 3.230491 0.446938 6 1 0 -2.856997 2.269885 1.924321 7 1 0 -2.600336 4.187652 2.499940 8 1 0 -3.245664 3.759903 0.640899 9 1 0 -4.450494 3.410404 2.149740 10 5 0 -3.277876 3.410145 1.850523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645253 0.000000 3 H 1.656339 1.665654 0.000000 4 H 1.727926 1.652822 1.789160 0.000000 5 N 1.005951 1.010968 1.008885 1.115886 0.000000 6 H 2.738364 2.581455 3.621850 2.045337 2.656707 7 H 3.532245 2.429049 3.513219 2.234399 2.851134 8 H 2.963824 2.792456 3.002389 1.329694 2.442759 9 H 4.355977 3.935108 4.728065 2.985160 3.969883 10 B 3.245956 2.728054 3.581739 1.886297 2.793862 6 7 8 9 10 6 H 0.000000 7 H 2.018674 0.000000 8 H 2.004592 2.013815 0.000000 9 H 1.972520 2.037116 1.962235 0.000000 10 B 1.217695 1.218737 1.259587 1.210192 0.000000 Stoichiometry BH8N Framework group C1[X(BH8N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.569997 -0.886408 -0.365400 2 1 0 -1.026887 0.616187 -0.757952 3 1 0 -1.978990 0.401937 0.591862 4 1 0 -0.276522 -0.141333 0.504956 5 7 0 -1.264640 -0.002548 0.005394 6 1 0 1.128035 -0.803515 -0.826261 7 1 0 1.311094 1.157071 -0.381699 8 1 0 0.926459 -0.184831 1.069784 9 1 0 2.693939 -0.213316 0.217983 10 5 0 1.529070 0.014408 -0.018206 --------------------------------------------------------------------- Rotational constants (GHZ): 74.2928186 7.1928622 7.1850174 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 46 basis functions, 88 primitive gaussians, 46 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 45.1802743839 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 46 RedAO= T NBF= 46 NBsUse= 46 1.00D-06 NBFU= 46 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Petite list 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=1429893. SCF Done: E(RHF) = -83.6761299548 A.U. after 12 cycles Convg = 0.3491D-08 -V/T = 2.0006 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 46 NBasis= 46 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 44 NOA= 8 NOB= 8 NVA= 36 NVB= 36 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9712652604D-02 E2= -0.2950988963D-01 alpha-beta T2 = 0.7505930471D-01 E2= -0.2238607784D+00 beta-beta T2 = 0.9712652604D-02 E2= -0.2950988963D-01 ANorm= 0.1046176185D+01 E2 = -0.2828805577D+00 EUMP2 = -0.83959010512488D+02 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1405315. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.66D-03 Max=3.98D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.59D-03 Max=9.63D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.37D-04 Max=1.94D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.17D-04 Max=7.82D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.57D-05 Max=1.24D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.96D-06 Max=1.13D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.52D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 1 RMS=5.35D-08 Max=3.39D-07 LinEq1: Iter= 8 NonCon= 1 RMS=6.86D-09 Max=5.03D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-09 Max=6.27D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.41D-10 Max=5.83D-10 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-11 Max=7.21D-11 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001668428 -0.013313696 -0.002861945 2 1 0.004059917 0.001736875 0.010777604 3 1 0.003979524 0.007471438 -0.006595445 4 1 -0.002375903 0.002060177 0.000792657 5 7 -0.010239383 0.002897325 0.000390474 6 1 0.004643267 -0.002865854 0.000036464 7 1 0.001617201 0.001142209 -0.000020127 8 1 0.001025037 0.001325403 -0.003103030 9 1 0.001217318 0.003411287 -0.000972548 10 5 -0.005595406 -0.003865164 0.001555895 ------------------------------------------------------------------- Cartesian Forces: Max 0.013313696 RMS 0.004732223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013709447 RMS 0.004008750 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.81D-03 DEPred=-2.92D-03 R= 6.22D-01 SS= 1.41D+00 RLast= 4.50D-01 DXNew= 4.0363D+00 1.3499D+00 Trust test= 6.22D-01 RLast= 4.50D-01 DXMaxT set to 2.40D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00380 0.01273 0.03435 0.08506 Eigenvalues --- 0.08953 0.10443 0.10686 0.11372 0.14460 Eigenvalues --- 0.15967 0.16000 0.16018 0.16388 0.17035 Eigenvalues --- 0.21209 0.26019 0.36233 0.37157 0.37230 Eigenvalues --- 0.37293 0.37383 0.39100 0.549871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.42884800D-03 EMin= 2.25359569D-03 Quartic linear search produced a step of -0.19264. Iteration 1 RMS(Cart)= 0.04750299 RMS(Int)= 0.00153511 Iteration 2 RMS(Cart)= 0.00156964 RMS(Int)= 0.00091220 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00091220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90097 0.01371 0.00493 0.02061 0.02554 1.92652 R2 1.91045 0.01162 0.00560 0.01490 0.02050 1.93095 R3 1.90652 0.01058 0.00435 0.01476 0.01911 1.92563 R4 2.10872 -0.00038 -0.00333 0.00882 0.00549 2.11420 R5 3.56459 -0.00381 0.01381 -0.11737 -0.10356 3.46103 R6 2.30111 0.00429 0.00405 0.00613 0.01018 2.31129 R7 2.30308 0.00162 -0.00035 0.00683 0.00649 2.30956 R8 2.38027 0.00337 0.00367 0.00561 0.00928 2.38956 R9 2.28693 -0.00142 -0.00299 0.00356 0.00057 2.28750 A1 2.36482 -0.00045 -0.02803 0.04093 0.01290 2.37772 A2 1.90796 -0.00012 -0.00028 0.00052 0.00021 1.90818 A3 1.93008 0.00120 0.00165 0.00323 0.00488 1.93495 A4 1.90131 0.00009 0.00682 -0.00880 -0.00199 1.89932 A5 1.93913 -0.00004 0.00059 -0.00132 -0.00065 1.93848 A6 1.77818 0.00152 -0.00576 0.01340 0.00767 1.78585 A7 2.00051 -0.00260 -0.00346 -0.00642 -0.00986 1.99066 A8 1.38303 -0.00169 -0.02659 0.04206 0.01603 1.39907 A9 1.55973 -0.00082 0.03257 -0.06525 -0.03387 1.52586 A10 0.78048 -0.00097 -0.00036 -0.00023 -0.00285 0.77763 A11 2.59002 -0.00078 -0.02523 0.03357 0.00933 2.59935 A12 1.95298 -0.00160 -0.00255 -0.00625 -0.00947 1.94351 A13 1.88534 -0.00061 -0.00063 0.00004 0.00085 1.88619 A14 1.89665 0.00379 0.00707 0.02234 0.03132 1.92798 A15 1.89691 -0.00171 -0.00058 -0.01115 -0.01175 1.88515 A16 1.98974 0.00019 0.00268 -0.01064 -0.00942 1.98031 A17 1.83606 -0.00006 -0.00655 0.00659 -0.00139 1.83467 D1 1.61519 0.00025 0.01486 -0.01551 -0.00063 1.61456 D2 -0.39965 -0.00038 0.01538 -0.01905 -0.00377 -0.40341 D3 -2.49540 0.00000 0.01991 -0.02290 -0.00292 -2.49831 D4 -1.00007 0.00214 -0.00031 0.09831 0.09556 -0.90450 D5 0.96242 0.00083 -0.01064 0.10183 0.09125 1.05366 D6 3.01855 -0.00031 -0.04619 0.15987 0.11437 3.13292 D7 -2.88922 -0.00217 0.02656 -0.02557 0.00267 -2.88655 Item Value Threshold Converged? Maximum Force 0.013709 0.000450 NO RMS Force 0.004009 0.000300 NO Maximum Displacement 0.101926 0.001800 NO RMS Displacement 0.048402 0.001200 NO Predicted change in Energy=-8.964227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.768333 2.264480 0.166973 2 1 0 -0.585254 3.329320 1.434121 3 1 0 -0.371552 3.865097 -0.146475 4 1 0 -1.982165 3.456664 0.530716 5 7 0 -0.888129 3.232632 0.463027 6 1 0 -2.808159 2.273783 1.946072 7 1 0 -2.592635 4.216567 2.453432 8 1 0 -3.237671 3.720643 0.613228 9 1 0 -4.436548 3.417013 2.140710 10 5 0 -3.264881 3.403126 1.836913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.665252 0.000000 3 H 1.678589 1.682560 0.000000 4 H 1.739828 1.668448 1.794291 0.000000 5 N 1.019469 1.021815 1.018997 1.118789 0.000000 6 H 2.706690 2.513475 3.584423 2.021066 2.608703 7 H 3.516620 2.419872 3.437478 2.155682 2.799140 8 H 2.901239 2.803982 2.968612 1.285608 2.404384 9 H 4.322010 3.916557 4.685743 2.935583 3.929363 10 B 3.212159 2.710736 3.538163 1.831496 2.750560 6 7 8 9 10 6 H 0.000000 7 H 2.019474 0.000000 8 H 2.013543 2.012055 0.000000 9 H 1.999127 2.033985 1.965375 0.000000 10 B 1.223081 1.222169 1.264500 1.210491 0.000000 Stoichiometry BH8N Framework group C1[X(BH8N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.554037 0.965764 -0.096502 2 1 0 1.024313 -0.384273 -0.914951 3 1 0 1.951658 -0.560555 0.477875 4 1 0 0.245418 -0.006385 0.511317 5 7 0 1.243592 0.000142 0.006052 6 1 0 -1.092177 0.948264 -0.665200 7 1 0 -1.276356 -1.061472 -0.592296 8 1 0 -0.902883 -0.021562 1.089212 9 1 0 -2.675039 0.147098 0.256315 10 5 0 -1.506823 -0.005575 -0.021626 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4304367 7.3960570 7.3898583 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 46 basis functions, 88 primitive gaussians, 46 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 45.3052975822 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 46 RedAO= T NBF= 46 NBsUse= 46 1.00D-06 NBFU= 46 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Petite list 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=1429893. SCF Done: E(RHF) = -83.6756538155 A.U. after 12 cycles Convg = 0.3464D-08 -V/T = 2.0012 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 46 NBasis= 46 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 44 NOA= 8 NOB= 8 NVA= 36 NVB= 36 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9810932615D-02 E2= -0.2969356678D-01 alpha-beta T2 = 0.7570048629D-01 E2= -0.2248586840D+00 beta-beta T2 = 0.9810932615D-02 E2= -0.2969356678D-01 ANorm= 0.1046576491D+01 E2 = -0.2842458176D+00 EUMP2 = -0.83959899633102D+02 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1405315. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.67D-03 Max=4.04D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.61D-03 Max=9.94D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.48D-04 Max=1.83D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.22D-04 Max=8.66D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.54D-05 Max=1.20D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.86D-06 Max=1.17D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.15D-07 Max=2.50D-06 LinEq1: Iter= 7 NonCon= 1 RMS=5.01D-08 Max=3.03D-07 LinEq1: Iter= 8 NonCon= 1 RMS=6.56D-09 Max=5.24D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.01D-09 Max=6.45D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.31D-10 Max=4.86D-10 LinEq1: Iter= 11 NonCon= 0 RMS=1.55D-11 Max=5.88D-11 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000470462 -0.001060915 -0.000274393 2 1 0.001387681 0.000012131 0.000913509 3 1 0.000562326 0.001183481 -0.000880561 4 1 -0.003576993 0.000557916 -0.000844725 5 7 0.002825263 -0.000774504 0.000371190 6 1 0.001702890 -0.000745369 -0.000132994 7 1 0.000436463 0.000067924 -0.000240730 8 1 -0.000816922 0.000713719 -0.000747120 9 1 0.001688918 0.001931567 -0.001303808 10 5 -0.004680087 -0.001885950 0.003139632 ------------------------------------------------------------------- Cartesian Forces: Max 0.004680087 RMS 0.001615301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005249943 RMS 0.001322982 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -8.89D-04 DEPred=-8.96D-04 R= 9.92D-01 SS= 1.41D+00 RLast= 2.15D-01 DXNew= 4.0363D+00 6.4443D-01 Trust test= 9.92D-01 RLast= 2.15D-01 DXMaxT set to 2.40D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00465 0.01251 0.03408 0.08131 Eigenvalues --- 0.08988 0.10505 0.10720 0.11262 0.14501 Eigenvalues --- 0.15431 0.15981 0.16004 0.16139 0.17457 Eigenvalues --- 0.21168 0.25938 0.36592 0.37039 0.37214 Eigenvalues --- 0.37286 0.37304 0.42962 0.473691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.28668132D-04 EMin= 2.33294976D-03 Quartic linear search produced a step of 0.04465. Iteration 1 RMS(Cart)= 0.02562418 RMS(Int)= 0.00048175 Iteration 2 RMS(Cart)= 0.00050218 RMS(Int)= 0.00015120 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00015120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92652 0.00114 0.00114 0.00242 0.00356 1.93008 R2 1.93095 0.00128 0.00092 0.00336 0.00428 1.93523 R3 1.92563 0.00155 0.00085 0.00298 0.00384 1.92946 R4 2.11420 0.00525 0.00024 0.01310 0.01334 2.12755 R5 3.46103 0.00168 -0.00462 0.00636 0.00174 3.46276 R6 2.31129 0.00131 0.00045 0.00277 0.00322 2.31451 R7 2.30956 0.00016 0.00029 0.00058 0.00087 2.31043 R8 2.38956 0.00088 0.00041 0.00140 0.00181 2.39137 R9 2.28750 -0.00194 0.00003 -0.00569 -0.00567 2.28183 A1 2.37772 0.00151 0.00058 0.01057 0.01115 2.38888 A2 1.90818 -0.00044 0.00001 -0.00103 -0.00104 1.90713 A3 1.93495 -0.00009 0.00022 -0.00111 -0.00090 1.93406 A4 1.89932 0.00044 -0.00009 0.00180 0.00170 1.90102 A5 1.93848 -0.00053 -0.00003 -0.00345 -0.00347 1.93501 A6 1.78585 0.00156 0.00034 0.01092 0.01126 1.79711 A7 1.99066 -0.00083 -0.00044 -0.00621 -0.00665 1.98401 A8 1.39907 -0.00098 0.00072 0.00628 0.00679 1.40586 A9 1.52586 -0.00057 -0.00151 -0.02287 -0.02453 1.50133 A10 0.77763 0.00093 -0.00013 0.00648 0.00673 0.78436 A11 2.59935 -0.00035 0.00042 0.00558 0.00546 2.60482 A12 1.94351 -0.00046 -0.00042 -0.00506 -0.00555 1.93795 A13 1.88619 0.00015 0.00004 0.00093 0.00093 1.88711 A14 1.92798 0.00177 0.00140 0.02275 0.02386 1.95184 A15 1.88515 -0.00037 -0.00052 -0.00504 -0.00554 1.87961 A16 1.98031 0.00016 -0.00042 -0.00607 -0.00665 1.97367 A17 1.83467 -0.00135 -0.00006 -0.00814 -0.00785 1.82682 D1 1.61456 0.00023 -0.00003 0.00881 0.00879 1.62336 D2 -0.40341 -0.00020 -0.00017 0.00397 0.00378 -0.39963 D3 -2.49831 -0.00014 -0.00013 0.00430 0.00418 -2.49413 D4 -0.90450 0.00039 0.00427 -0.04014 -0.03578 -0.94028 D5 1.05366 0.00015 0.00407 -0.04137 -0.03728 1.01639 D6 3.13292 -0.00033 0.00511 -0.02603 -0.02095 3.11197 D7 -2.88655 -0.00128 0.00012 -0.09976 -0.09974 -2.98629 Item Value Threshold Converged? Maximum Force 0.005250 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.074262 0.001800 NO RMS Displacement 0.025679 0.001200 NO Predicted change in Energy=-1.686521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.744727 2.267582 0.173573 2 1 0 -0.564180 3.345864 1.433334 3 1 0 -0.382683 3.876275 -0.154712 4 1 0 -1.985432 3.444538 0.536672 5 7 0 -0.881212 3.236703 0.465702 6 1 0 -2.836299 2.254919 1.944400 7 1 0 -2.575038 4.192157 2.443238 8 1 0 -3.250061 3.711539 0.612928 9 1 0 -4.440698 3.456311 2.146083 10 5 0 -3.274997 3.393435 1.837501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.668019 0.000000 3 H 1.681291 1.684093 0.000000 4 H 1.748260 1.683359 1.798114 0.000000 5 N 1.021353 1.024079 1.021027 1.125849 0.000000 6 H 2.740558 2.571745 3.613212 2.029991 2.640609 7 H 3.493623 2.404093 3.414022 2.131094 2.773552 8 H 2.924849 2.832091 2.972922 1.294755 2.420453 9 H 4.354776 3.943044 4.683750 2.935757 3.942315 10 B 3.230861 2.741194 3.545071 1.832415 2.763441 6 7 8 9 10 6 H 0.000000 7 H 2.017422 0.000000 8 H 2.016372 2.009150 0.000000 9 H 2.014476 2.027427 1.957887 0.000000 10 B 1.224787 1.222628 1.265460 1.207491 0.000000 Stoichiometry BH8N Framework group C1[X(BH8N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.567240 0.936900 -0.248426 2 1 0 -1.046848 -0.042736 0.997284 3 1 0 -1.946932 -0.700875 -0.264805 4 1 0 -0.239320 -0.177712 -0.473558 5 7 0 -1.248398 -0.002629 -0.005964 6 1 0 1.116982 1.139214 0.266047 7 1 0 1.247506 -0.758374 0.938441 8 1 0 0.915620 -0.407502 -1.011796 9 1 0 2.684635 -0.003764 -0.276336 10 5 0 1.514876 0.006650 0.022979 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2156546 7.3337303 7.3300032 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 46 basis functions, 88 primitive gaussians, 46 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 45.1775630900 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 46 RedAO= T NBF= 46 NBsUse= 46 1.00D-06 NBFU= 46 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Petite list 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=1429893. SCF Done: E(RHF) = -83.6756591758 A.U. after 12 cycles Convg = 0.3292D-08 -V/T = 2.0014 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 46 NBasis= 46 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 44 NOA= 8 NOB= 8 NVA= 36 NVB= 36 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9826965012D-02 E2= -0.2970040898D-01 alpha-beta T2 = 0.7589047262D-01 E2= -0.2250456429D+00 beta-beta T2 = 0.9826965012D-02 E2= -0.2970040898D-01 ANorm= 0.1046682570D+01 E2 = -0.2844464608D+00 EUMP2 = -0.83960105636647D+02 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1405315. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.68D-03 Max=4.08D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.62D-03 Max=9.96D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.54D-04 Max=1.90D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.24D-04 Max=8.79D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.58D-05 Max=1.24D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.91D-06 Max=1.18D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.28D-07 Max=2.64D-06 LinEq1: Iter= 7 NonCon= 1 RMS=5.20D-08 Max=3.20D-07 LinEq1: Iter= 8 NonCon= 1 RMS=6.71D-09 Max=5.40D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.06D-09 Max=6.71D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.39D-10 Max=4.97D-10 LinEq1: Iter= 11 NonCon= 0 RMS=1.73D-11 Max=6.41D-11 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000278208 0.000487530 -0.000016845 2 1 -0.000011800 0.000038118 -0.000903391 3 1 -0.000268534 -0.000027869 0.000095981 4 1 -0.001469920 0.000593905 -0.000192185 5 7 0.001252886 -0.000878451 0.000640974 6 1 0.000417577 -0.000101144 -0.000114013 7 1 0.000305178 0.000230131 0.000206873 8 1 0.000510980 0.000091794 -0.001126771 9 1 0.000606598 0.000671823 -0.000790867 10 5 -0.001621174 -0.001105837 0.002200242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002200242 RMS 0.000786984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001308560 RMS 0.000550442 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -2.06D-04 DEPred=-1.69D-04 R= 1.22D+00 SS= 1.41D+00 RLast= 1.23D-01 DXNew= 4.0363D+00 3.6999D-01 Trust test= 1.22D+00 RLast= 1.23D-01 DXMaxT set to 2.40D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00462 0.01163 0.03045 0.07532 Eigenvalues --- 0.09055 0.10453 0.10566 0.11232 0.13905 Eigenvalues --- 0.14641 0.15960 0.16041 0.16281 0.19284 Eigenvalues --- 0.21098 0.25920 0.34932 0.37052 0.37207 Eigenvalues --- 0.37285 0.37705 0.41623 0.535201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.56859584D-05 EMin= 2.33323809D-03 Quartic linear search produced a step of 0.32804. Iteration 1 RMS(Cart)= 0.01457950 RMS(Int)= 0.00020554 Iteration 2 RMS(Cart)= 0.00019216 RMS(Int)= 0.00010970 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93008 -0.00042 0.00117 -0.00024 0.00092 1.93100 R2 1.93523 -0.00085 0.00140 -0.00222 -0.00082 1.93441 R3 1.92946 -0.00021 0.00126 -0.00014 0.00112 1.93058 R4 2.12755 0.00131 0.00438 0.00232 0.00669 2.13424 R5 3.46276 0.00012 0.00057 -0.00106 -0.00049 3.46227 R6 2.31451 0.00023 0.00106 0.00227 0.00332 2.31784 R7 2.31043 0.00043 0.00028 0.00307 0.00335 2.31378 R8 2.39137 0.00112 0.00060 0.00527 0.00587 2.39724 R9 2.28183 -0.00075 -0.00186 -0.00083 -0.00269 2.27914 A1 2.38888 0.00095 0.00366 0.00620 0.00986 2.39873 A2 1.90713 -0.00001 -0.00034 0.00145 0.00108 1.90821 A3 1.93406 -0.00016 -0.00029 -0.00114 -0.00144 1.93261 A4 1.90102 0.00056 0.00056 0.00418 0.00473 1.90575 A5 1.93501 -0.00016 -0.00114 -0.00168 -0.00281 1.93221 A6 1.79711 0.00037 0.00369 0.00307 0.00676 1.80387 A7 1.98401 -0.00054 -0.00218 -0.00534 -0.00752 1.97648 A8 1.40586 0.00011 0.00223 0.00538 0.00758 1.41344 A9 1.50133 0.00027 -0.00805 -0.00166 -0.00988 1.49146 A10 0.78436 -0.00105 0.00221 -0.01052 -0.00807 0.77629 A11 2.60482 -0.00115 0.00179 -0.00911 -0.00770 2.59712 A12 1.93795 -0.00015 -0.00182 -0.00204 -0.00391 1.93405 A13 1.88711 -0.00042 0.00030 -0.00375 -0.00341 1.88370 A14 1.95184 0.00061 0.00783 0.00884 0.01665 1.96849 A15 1.87961 -0.00020 -0.00182 -0.00181 -0.00369 1.87592 A16 1.97367 0.00021 -0.00218 -0.00144 -0.00388 1.96978 A17 1.82682 -0.00013 -0.00257 -0.00030 -0.00265 1.82417 D1 1.62336 0.00017 0.00288 0.00227 0.00518 1.62854 D2 -0.39963 -0.00023 0.00124 -0.00267 -0.00146 -0.40109 D3 -2.49413 0.00001 0.00137 0.00017 0.00155 -2.49259 D4 -0.94028 0.00019 -0.01174 0.00503 -0.00675 -0.94703 D5 1.01639 -0.00004 -0.01223 0.00252 -0.00983 1.00656 D6 3.11197 0.00002 -0.00687 0.00863 0.00183 3.11381 D7 -2.98629 -0.00050 -0.03272 -0.01680 -0.04942 -3.03571 Item Value Threshold Converged? Maximum Force 0.001309 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.043867 0.001800 NO RMS Displacement 0.014595 0.001200 NO Predicted change in Energy=-4.590608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.734093 2.271069 0.169049 2 1 0 -0.550211 3.349333 1.429249 3 1 0 -0.393863 3.884784 -0.158193 4 1 0 -1.987384 3.440298 0.543990 5 7 0 -0.878992 3.237934 0.466261 6 1 0 -2.849832 2.245402 1.953005 7 1 0 -2.570984 4.182473 2.443714 8 1 0 -3.243230 3.700383 0.611417 9 1 0 -4.445725 3.479525 2.139857 10 5 0 -3.281014 3.388122 1.840369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.668703 0.000000 3 H 1.681345 1.682595 0.000000 4 H 1.754541 1.690392 1.797203 0.000000 5 N 1.021841 1.023647 1.021620 1.129392 0.000000 6 H 2.767581 2.604081 3.629946 2.038851 2.660777 7 H 3.493098 2.409727 3.405641 2.121406 2.768629 8 H 2.921369 2.836272 2.957227 1.284266 2.413410 9 H 4.372717 3.961937 4.675772 2.931171 3.947261 10 B 3.244676 2.761850 3.546345 1.832157 2.771360 6 7 8 9 10 6 H 0.000000 7 H 2.017621 0.000000 8 H 2.017818 2.010382 0.000000 9 H 2.026042 2.025122 1.957268 0.000000 10 B 1.226546 1.224402 1.268564 1.206067 0.000000 Stoichiometry BH8N Framework group C1[X(BH8N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.577636 0.835176 -0.487418 2 1 0 -1.062556 0.220496 0.975945 3 1 0 -1.940012 -0.754710 -0.077701 4 1 0 -0.234944 -0.291326 -0.406271 5 7 0 -1.250775 -0.004140 -0.004853 6 1 0 1.133135 1.176948 -0.046492 7 1 0 1.240851 -0.475241 1.106530 8 1 0 0.907769 -0.652168 -0.868157 9 1 0 2.686780 -0.105421 -0.262279 10 5 0 1.520408 0.015045 0.019963 --------------------------------------------------------------------- Rotational constants (GHZ): 73.0548193 7.2989082 7.2950405 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 46 basis functions, 88 primitive gaussians, 46 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 45.1160115557 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 46 RedAO= T NBF= 46 NBsUse= 46 1.00D-06 NBFU= 46 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Petite list 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=1429893. SCF Done: E(RHF) = -83.6756966141 A.U. after 12 cycles Convg = 0.1328D-08 -V/T = 2.0015 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 46 NBasis= 46 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 44 NOA= 8 NOB= 8 NVA= 36 NVB= 36 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9829578601D-02 E2= -0.2969638166D-01 alpha-beta T2 = 0.7594804572D-01 E2= -0.2250760023D+00 beta-beta T2 = 0.9829578601D-02 E2= -0.2969638166D-01 ANorm= 0.1046712569D+01 E2 = -0.2844687656D+00 EUMP2 = -0.83960165379685D+02 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1405315. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.68D-03 Max=4.09D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.62D-03 Max=9.94D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.54D-04 Max=1.85D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.24D-04 Max=8.91D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.58D-05 Max=1.26D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.91D-06 Max=1.21D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.31D-07 Max=2.60D-06 LinEq1: Iter= 7 NonCon= 1 RMS=5.26D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 1 RMS=6.79D-09 Max=5.51D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.08D-09 Max=6.93D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.42D-10 Max=5.23D-10 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-11 Max=6.72D-11 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000054767 0.000906756 0.000134200 2 1 -0.000233071 -0.000000805 -0.000604485 3 1 -0.000325693 -0.000465716 0.000382217 4 1 -0.001406825 0.000300493 0.000065427 5 7 0.001525238 -0.000617161 -0.000219278 6 1 -0.000572098 0.000613736 -0.000097338 7 1 -0.000115916 -0.000112850 -0.000049948 8 1 0.000236329 -0.000079068 -0.000517039 9 1 0.000099871 -0.000066770 -0.000629078 10 5 0.000737398 -0.000478615 0.001535321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535321 RMS 0.000610268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001055107 RMS 0.000433587 Search for a local minimum. Step number 11 out of a maximum of 43 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 8 9 10 11 DE= -5.97D-05 DEPred=-4.59D-05 R= 1.30D+00 SS= 1.41D+00 RLast= 5.99D-02 DXNew= 4.0363D+00 1.7958D-01 Trust test= 1.30D+00 RLast= 5.99D-02 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00231 0.00433 0.01065 0.03169 0.07143 Eigenvalues --- 0.09108 0.09870 0.10547 0.11374 0.12830 Eigenvalues --- 0.14644 0.15970 0.16057 0.16724 0.19179 Eigenvalues --- 0.21214 0.26992 0.33404 0.37201 0.37254 Eigenvalues --- 0.37508 0.38668 0.41384 0.539061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.31297153D-05. DIIS coeffs: 1.42415 -0.42415 Iteration 1 RMS(Cart)= 0.01145861 RMS(Int)= 0.00011413 Iteration 2 RMS(Cart)= 0.00009370 RMS(Int)= 0.00006976 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006976 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.93100 -0.00089 0.00039 -0.00172 -0.00133 1.92967 R2 1.93441 -0.00064 -0.00035 -0.00069 -0.00103 1.93338 R3 1.93058 -0.00068 0.00048 -0.00126 -0.00078 1.92980 R4 2.13424 0.00106 0.00284 0.00538 0.00822 2.14246 R5 3.46227 -0.00010 -0.00021 -0.00841 -0.00861 3.45366 R6 2.31784 -0.00078 0.00141 -0.00284 -0.00143 2.31641 R7 2.31378 -0.00017 0.00142 -0.00107 0.00035 2.31414 R8 2.39724 0.00049 0.00249 0.00098 0.00347 2.40071 R9 2.27914 -0.00026 -0.00114 -0.00160 -0.00274 2.27640 A1 2.39873 0.00051 0.00418 0.00308 0.00726 2.40599 A2 1.90821 0.00005 0.00046 0.00051 0.00095 1.90917 A3 1.93261 -0.00016 -0.00061 -0.00122 -0.00183 1.93078 A4 1.90575 0.00028 0.00200 0.00212 0.00411 1.90986 A5 1.93221 -0.00001 -0.00119 -0.00038 -0.00157 1.93064 A6 1.80387 -0.00006 0.00287 -0.00007 0.00279 1.80666 A7 1.97648 -0.00008 -0.00319 -0.00079 -0.00398 1.97250 A8 1.41344 0.00047 0.00322 0.00390 0.00716 1.42060 A9 1.49146 0.00029 -0.00419 -0.00178 -0.00608 1.48537 A10 0.77629 -0.00074 -0.00342 -0.00230 -0.00562 0.77068 A11 2.59712 -0.00096 -0.00326 -0.00502 -0.00844 2.58868 A12 1.93405 0.00021 -0.00166 0.00179 0.00012 1.93417 A13 1.88370 -0.00021 -0.00145 -0.00190 -0.00330 1.88040 A14 1.96849 -0.00014 0.00706 -0.00020 0.00695 1.97544 A15 1.87592 0.00002 -0.00157 0.00069 -0.00096 1.87496 A16 1.96978 0.00029 -0.00165 0.00230 0.00046 1.97024 A17 1.82417 -0.00023 -0.00112 -0.00316 -0.00418 1.81999 D1 1.62854 0.00008 0.00220 0.00951 0.01172 1.64026 D2 -0.40109 -0.00007 -0.00062 0.00803 0.00739 -0.39370 D3 -2.49259 0.00003 0.00066 0.00895 0.00960 -2.48298 D4 -0.94703 -0.00018 -0.00286 -0.01087 -0.01381 -0.96084 D5 1.00656 -0.00009 -0.00417 -0.00926 -0.01355 0.99300 D6 3.11381 0.00011 0.00078 -0.00437 -0.00351 3.11029 D7 -3.03571 0.00000 -0.02096 -0.01371 -0.03455 -3.07026 Item Value Threshold Converged? Maximum Force 0.001055 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.031014 0.001800 NO RMS Displacement 0.011477 0.001200 NO Predicted change in Energy=-1.983258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.724255 2.275610 0.164359 2 1 0 -0.542914 3.350836 1.426917 3 1 0 -0.403494 3.892165 -0.158301 4 1 0 -1.991604 3.434536 0.550275 5 7 0 -0.878022 3.238741 0.466776 6 1 0 -2.862774 2.239908 1.959597 7 1 0 -2.564831 4.175736 2.442329 8 1 0 -3.238010 3.690346 0.610217 9 1 0 -4.446546 3.495937 2.133863 10 5 0 -3.282877 3.385511 1.842686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.668247 0.000000 3 H 1.679360 1.680890 0.000000 4 H 1.760174 1.695350 1.798221 0.000000 5 N 1.021137 1.023101 1.021206 1.133743 0.000000 6 H 2.792385 2.626720 3.641909 2.042611 2.676831 7 H 3.491038 2.408251 3.393386 2.111359 2.761539 8 H 2.918772 2.836514 2.943779 1.273798 2.407087 9 H 4.384471 3.969782 4.664470 2.922030 3.947111 10 B 3.255028 2.771546 3.542809 1.827598 2.774526 6 7 8 9 10 6 H 0.000000 7 H 2.017233 0.000000 8 H 2.016283 2.011320 0.000000 9 H 2.028869 2.024383 1.954443 0.000000 10 B 1.225790 1.224589 1.270400 1.204617 0.000000 Stoichiometry BH8N Framework group C1[X(BH8N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.587591 0.761877 -0.589409 2 1 0 -1.070734 0.343511 0.940583 3 1 0 -1.932187 -0.765752 0.017098 4 1 0 -0.228888 -0.334481 -0.365492 5 7 0 -1.251680 -0.004626 -0.004295 6 1 0 1.147975 1.165263 -0.200342 7 1 0 1.232996 -0.323789 1.157864 8 1 0 0.901691 -0.750252 -0.779601 9 1 0 2.685231 -0.158125 -0.242742 10 5 0 1.522654 0.018826 0.018421 --------------------------------------------------------------------- Rotational constants (GHZ): 73.0226369 7.2862102 7.2826051 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 46 basis functions, 88 primitive gaussians, 46 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 45.1010300858 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 46 RedAO= T NBF= 46 NBsUse= 46 1.00D-06 NBFU= 46 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Petite list 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=1429893. SCF Done: E(RHF) = -83.6756453846 A.U. after 10 cycles Convg = 0.4247D-08 -V/T = 2.0015 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 46 NBasis= 46 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 44 NOA= 8 NOB= 8 NVA= 36 NVB= 36 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9837998237D-02 E2= -0.2971482647D-01 alpha-beta T2 = 0.7597197490D-01 E2= -0.2251192200D+00 beta-beta T2 = 0.9837998237D-02 E2= -0.2971482647D-01 ANorm= 0.1046732044D+01 E2 = -0.2845488729D+00 EUMP2 = -0.83960194257512D+02 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1405315. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.67D-03 Max=4.11D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.61D-03 Max=9.85D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.55D-04 Max=1.81D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.24D-04 Max=9.05D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.58D-05 Max=1.27D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.92D-06 Max=1.25D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.34D-07 Max=2.57D-06 LinEq1: Iter= 7 NonCon= 1 RMS=5.32D-08 Max=3.31D-07 LinEq1: Iter= 8 NonCon= 1 RMS=6.88D-09 Max=5.59D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-09 Max=7.15D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.46D-10 Max=5.53D-10 LinEq1: Iter= 11 NonCon= 0 RMS=1.85D-11 Max=7.05D-11 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000010369 0.000331333 0.000025199 2 1 -0.000203963 0.000006786 -0.000253896 3 1 -0.000104608 -0.000238095 0.000206950 4 1 -0.001199642 0.000254967 0.000049528 5 7 0.001147911 -0.000259262 -0.000316855 6 1 -0.000719758 0.000510038 0.000057871 7 1 -0.000296528 -0.000127808 -0.000024247 8 1 0.000136954 -0.000078452 -0.000189941 9 1 -0.000460951 -0.000249943 -0.000358964 10 5 0.001690216 -0.000149563 0.000804356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690216 RMS 0.000522698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000887037 RMS 0.000343053 Search for a local minimum. Step number 12 out of a maximum of 43 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 8 9 10 11 12 DE= -2.89D-05 DEPred=-1.98D-05 R= 1.46D+00 SS= 1.41D+00 RLast= 4.90D-02 DXNew= 4.0363D+00 1.4699D-01 Trust test= 1.46D+00 RLast= 4.90D-02 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00211 0.00504 0.01148 0.02946 0.05575 Eigenvalues --- 0.08832 0.09215 0.10548 0.11390 0.12053 Eigenvalues --- 0.14695 0.15935 0.16071 0.17223 0.18366 Eigenvalues --- 0.21342 0.26354 0.32431 0.37180 0.37264 Eigenvalues --- 0.37640 0.39723 0.41387 0.492971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.08172322D-05. DIIS coeffs: 1.82617 -0.80381 -0.02235 Iteration 1 RMS(Cart)= 0.01645909 RMS(Int)= 0.00016975 Iteration 2 RMS(Cart)= 0.00016551 RMS(Int)= 0.00007652 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007652 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92967 -0.00032 -0.00108 0.00010 -0.00098 1.92869 R2 1.93338 -0.00030 -0.00087 -0.00026 -0.00114 1.93224 R3 1.92980 -0.00033 -0.00062 -0.00006 -0.00068 1.92912 R4 2.14246 0.00089 0.00694 0.00392 0.01086 2.15332 R5 3.45366 -0.00004 -0.00713 0.00513 -0.00200 3.45166 R6 2.31641 -0.00072 -0.00111 -0.00093 -0.00203 2.31438 R7 2.31414 -0.00027 0.00037 -0.00005 0.00032 2.31445 R8 2.40071 0.00017 0.00300 0.00228 0.00528 2.40599 R9 2.27640 0.00034 -0.00232 0.00118 -0.00115 2.27525 A1 2.40599 0.00032 0.00622 0.00112 0.00734 2.41333 A2 1.90917 0.00006 0.00081 0.00059 0.00138 1.91054 A3 1.93078 -0.00007 -0.00155 -0.00032 -0.00187 1.92891 A4 1.90986 0.00010 0.00350 0.00171 0.00521 1.91507 A5 1.93064 0.00002 -0.00136 -0.00055 -0.00191 1.92873 A6 1.80666 -0.00019 0.00245 -0.00041 0.00203 1.80869 A7 1.97250 0.00008 -0.00346 -0.00095 -0.00440 1.96810 A8 1.42060 0.00061 0.00608 0.00357 0.00973 1.43033 A9 1.48537 0.00039 -0.00525 0.00533 -0.00003 1.48535 A10 0.77068 -0.00060 -0.00482 -0.00709 -0.01184 0.75884 A11 2.58868 -0.00079 -0.00715 -0.00954 -0.01681 2.57187 A12 1.93417 0.00030 0.00001 0.00200 0.00199 1.93615 A13 1.88040 0.00001 -0.00280 -0.00076 -0.00350 1.87689 A14 1.97544 -0.00040 0.00611 -0.00122 0.00503 1.98047 A15 1.87496 0.00011 -0.00087 0.00040 -0.00056 1.87440 A16 1.97024 0.00015 0.00029 0.00155 0.00163 1.97187 A17 1.81999 -0.00018 -0.00352 -0.00228 -0.00573 1.81426 D1 1.64026 0.00003 0.00980 0.01879 0.02861 1.66886 D2 -0.39370 0.00001 0.00608 0.01757 0.02363 -0.37007 D3 -2.48298 0.00006 0.00797 0.01897 0.02694 -2.45604 D4 -0.96084 -0.00017 -0.01156 0.00462 -0.00706 -0.96790 D5 0.99300 -0.00003 -0.01142 0.00506 -0.00650 0.98650 D6 3.11029 0.00009 -0.00286 0.00415 0.00138 3.11167 D7 -3.07026 0.00019 -0.02965 0.00828 -0.02120 -3.09146 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.039342 0.001800 NO RMS Displacement 0.016485 0.001200 NO Predicted change in Energy=-2.082505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.713413 2.282576 0.143541 2 1 0 -0.535919 3.337554 1.423477 3 1 0 -0.410740 3.906028 -0.151380 4 1 0 -1.995806 3.427586 0.555319 5 7 0 -0.875932 3.237740 0.464345 6 1 0 -2.872679 2.239522 1.979888 7 1 0 -2.566823 4.179596 2.442870 8 1 0 -3.228161 3.673798 0.609781 9 1 0 -4.450848 3.509687 2.122340 10 5 0 -3.285007 3.385236 1.848538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.668149 0.000000 3 H 1.677554 1.678990 0.000000 4 H 1.767807 1.700904 1.800212 0.000000 5 N 1.020621 1.022500 1.020847 1.139490 0.000000 6 H 2.834863 2.641157 3.657961 2.051779 2.698204 7 H 3.510089 2.423379 3.384326 2.110551 2.767809 8 H 2.911501 2.832548 2.927654 1.257889 2.396723 9 H 4.403393 3.980541 4.652887 2.913679 3.950055 10 B 3.276579 2.782164 3.540100 1.826540 2.782336 6 7 8 9 10 6 H 0.000000 7 H 2.017867 0.000000 8 H 2.015120 2.013310 0.000000 9 H 2.030820 2.025110 1.951854 0.000000 10 B 1.224715 1.224756 1.273193 1.204011 0.000000 Stoichiometry BH8N Framework group C1[X(BH8N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.607273 0.658331 -0.694610 2 1 0 -1.077940 0.482606 0.877538 3 1 0 -1.921996 -0.764921 0.135746 4 1 0 -0.223783 -0.375413 -0.317156 5 7 0 -1.254769 -0.004983 -0.003652 6 1 0 1.166636 1.132976 -0.353155 7 1 0 1.236563 -0.163235 1.191750 8 1 0 0.890641 -0.837269 -0.673573 9 1 0 2.683756 -0.210865 -0.224030 10 5 0 1.527356 0.022534 0.016610 --------------------------------------------------------------------- Rotational constants (GHZ): 72.9316006 7.2512684 7.2481339 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 46 basis functions, 88 primitive gaussians, 46 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 45.0509250053 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 46 RedAO= T NBF= 46 NBsUse= 46 1.00D-06 NBFU= 46 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Petite list 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=1429893. SCF Done: E(RHF) = -83.6755774798 A.U. after 11 cycles Convg = 0.4607D-08 -V/T = 2.0015 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 46 NBasis= 46 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 44 NOA= 8 NOB= 8 NVA= 36 NVB= 36 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9848606924D-02 E2= -0.2973353549D-01 alpha-beta T2 = 0.7602175175D-01 E2= -0.2251781530D+00 beta-beta T2 = 0.9848606924D-02 E2= -0.2973353549D-01 ANorm= 0.1046765956D+01 E2 = -0.2846452240D+00 EUMP2 = -0.83960222703787D+02 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1405315. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.67D-03 Max=4.14D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.61D-03 Max=9.76D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.55D-04 Max=1.87D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.25D-04 Max=9.27D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.57D-05 Max=1.27D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.93D-06 Max=1.28D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.40D-07 Max=2.55D-06 LinEq1: Iter= 7 NonCon= 1 RMS=5.40D-08 Max=3.38D-07 LinEq1: Iter= 8 NonCon= 1 RMS=7.03D-09 Max=5.72D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-09 Max=7.54D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.51D-10 Max=5.95D-10 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-11 Max=7.72D-11 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000018475 -0.000079483 -0.000021321 2 1 -0.000071032 -0.000007256 0.000142436 3 1 0.000074693 -0.000061225 0.000062053 4 1 -0.001196222 0.000138871 0.000160320 5 7 0.000816591 0.000035639 -0.000374940 6 1 -0.000691602 0.000355821 0.000152072 7 1 -0.000431534 -0.000264669 -0.000173703 8 1 -0.000130832 -0.000018836 0.000250573 9 1 -0.000667930 -0.000343208 -0.000163077 10 5 0.002316342 0.000244346 -0.000034413 ------------------------------------------------------------------- Cartesian Forces: Max 0.002316342 RMS 0.000558029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000822000 RMS 0.000298075 Search for a local minimum. Step number 13 out of a maximum of 43 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 8 9 10 11 12 13 DE= -2.84D-05 DEPred=-2.08D-05 R= 1.37D+00 SS= 1.41D+00 RLast= 5.93D-02 DXNew= 4.0363D+00 1.7779D-01 Trust test= 1.37D+00 RLast= 5.93D-02 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00184 0.00500 0.01052 0.03536 0.04192 Eigenvalues --- 0.08223 0.09283 0.10555 0.11301 0.11859 Eigenvalues --- 0.14696 0.15707 0.16072 0.16340 0.17933 Eigenvalues --- 0.21395 0.26228 0.32061 0.36871 0.37263 Eigenvalues --- 0.37559 0.38106 0.41446 0.586391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-7.84905371D-06. DIIS coeffs: 1.91877 -0.55065 -0.93216 0.56404 Iteration 1 RMS(Cart)= 0.01996376 RMS(Int)= 0.00026336 Iteration 2 RMS(Cart)= 0.00026504 RMS(Int)= 0.00009258 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009258 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92869 0.00008 -0.00191 0.00100 -0.00090 1.92779 R2 1.93224 0.00011 -0.00096 -0.00007 -0.00103 1.93121 R3 1.92912 -0.00004 -0.00154 0.00071 -0.00084 1.92829 R4 2.15332 0.00082 0.00923 0.00553 0.01476 2.16808 R5 3.45166 -0.00026 -0.00473 -0.00915 -0.01388 3.43778 R6 2.31438 -0.00055 -0.00427 0.00012 -0.00415 2.31023 R7 2.31445 -0.00051 -0.00147 -0.00089 -0.00236 2.31209 R8 2.40599 -0.00025 0.00282 0.00048 0.00330 2.40928 R9 2.27525 0.00057 -0.00054 0.00085 0.00031 2.27556 A1 2.41333 -0.00009 0.00385 0.00100 0.00486 2.41818 A2 1.91054 0.00002 0.00101 -0.00027 0.00076 1.91130 A3 1.92891 -0.00001 -0.00158 -0.00008 -0.00166 1.92725 A4 1.91507 -0.00006 0.00363 0.00109 0.00473 1.91980 A5 1.92873 0.00002 -0.00075 -0.00096 -0.00172 1.92701 A6 1.80869 -0.00019 -0.00092 0.00053 -0.00038 1.80831 A7 1.96810 0.00020 -0.00127 -0.00028 -0.00155 1.96655 A8 1.43033 0.00052 0.00730 0.00335 0.01058 1.44092 A9 1.48535 0.00026 0.00331 0.00017 0.00363 1.48897 A10 0.75884 -0.00014 -0.00839 -0.00145 -0.01003 0.74881 A11 2.57187 -0.00041 -0.01421 -0.00409 -0.01806 2.55381 A12 1.93615 0.00030 0.00407 0.00086 0.00491 1.94106 A13 1.87689 0.00024 -0.00251 0.00163 -0.00091 1.87599 A14 1.98047 -0.00050 -0.00221 0.00020 -0.00212 1.97835 A15 1.87440 0.00014 0.00121 -0.00043 0.00085 1.87525 A16 1.97187 0.00009 0.00385 0.00029 0.00438 1.97625 A17 1.81426 -0.00025 -0.00531 -0.00274 -0.00822 1.80604 D1 1.66886 -0.00003 0.02768 0.01225 0.03991 1.70877 D2 -0.37007 0.00008 0.02525 0.01180 0.03708 -0.33299 D3 -2.45604 0.00006 0.02741 0.01276 0.04017 -2.41587 D4 -0.96790 -0.00016 -0.00776 0.00414 -0.00357 -0.97147 D5 0.98650 0.00002 -0.00542 0.00449 -0.00076 0.98575 D6 3.11167 0.00002 -0.00106 0.00466 0.00354 3.11522 D7 -3.09146 0.00028 -0.00432 0.00115 -0.00334 -3.09480 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.053555 0.001800 NO RMS Displacement 0.019990 0.001200 NO Predicted change in Energy=-1.327013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.705829 2.291373 0.115201 2 1 0 -0.534314 3.313063 1.422164 3 1 0 -0.415053 3.922592 -0.135775 4 1 0 -2.003511 3.420578 0.560587 5 7 0 -0.875519 3.235644 0.461970 6 1 0 -2.875870 2.244839 2.004389 7 1 0 -2.570126 4.192198 2.438394 8 1 0 -3.219856 3.655686 0.608730 9 1 0 -4.452482 3.515599 2.109451 10 5 0 -3.282768 3.387751 1.853606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.667759 0.000000 3 H 1.675832 1.677177 0.000000 4 H 1.776922 1.706579 1.805585 0.000000 5 N 1.020142 1.021952 1.020405 1.147298 0.000000 6 H 2.877546 2.638744 3.667530 2.056195 2.713329 7 H 3.533549 2.439289 3.367992 2.107750 2.773615 8 H 2.902628 2.826871 2.914180 1.239794 2.386188 9 H 4.417371 3.983142 4.637619 2.899218 3.948067 10 B 3.296166 2.783113 3.530932 1.819196 2.784715 6 7 8 9 10 6 H 0.000000 7 H 2.018427 0.000000 8 H 2.014121 2.014365 0.000000 9 H 2.027702 2.027129 1.947089 0.000000 10 B 1.222518 1.223507 1.274937 1.204173 0.000000 Stoichiometry BH8N Framework group C1[X(BH8N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.628439 0.523179 -0.792219 2 1 0 -1.079139 0.628138 0.778983 3 1 0 -1.908928 -0.739055 0.273851 4 1 0 -0.215228 -0.413660 -0.260599 5 7 0 -1.256059 -0.005392 -0.003146 6 1 0 1.181193 1.075371 -0.507039 7 1 0 1.240994 0.006559 1.204134 8 1 0 0.880762 -0.915753 -0.550073 9 1 0 2.679092 -0.256427 -0.200134 10 5 0 1.528421 0.025878 0.015024 --------------------------------------------------------------------- Rotational constants (GHZ): 72.8700193 7.2400949 7.2376273 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 46 basis functions, 88 primitive gaussians, 46 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 45.0326715220 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 46 RedAO= T NBF= 46 NBsUse= 46 1.00D-06 NBFU= 46 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Petite list 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=1429893. SCF Done: E(RHF) = -83.6753668850 A.U. after 10 cycles Convg = 0.6152D-08 -V/T = 2.0014 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 46 NBasis= 46 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 44 NOA= 8 NOB= 8 NVA= 36 NVB= 36 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9871189379D-02 E2= -0.2978181630D-01 alpha-beta T2 = 0.7610163721D-01 E2= -0.2253219606D+00 beta-beta T2 = 0.9871189379D-02 E2= -0.2978181630D-01 ANorm= 0.1046825686D+01 E2 = -0.2848855932D+00 EUMP2 = -0.83960252478204D+02 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1405315. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.66D-03 Max=4.20D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.60D-03 Max=9.73D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.56D-04 Max=1.95D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.25D-04 Max=9.53D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.57D-05 Max=1.27D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.93D-06 Max=1.31D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.45D-07 Max=2.52D-06 LinEq1: Iter= 7 NonCon= 1 RMS=5.48D-08 Max=3.44D-07 LinEq1: Iter= 8 NonCon= 1 RMS=7.19D-09 Max=5.92D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.18D-09 Max=7.94D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.56D-10 Max=6.46D-10 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-11 Max=8.52D-11 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000011882 -0.000430616 -0.000117095 2 1 0.000158919 -0.000004693 0.000452259 3 1 0.000198194 0.000184823 -0.000120034 4 1 -0.001017886 0.000088629 0.000035126 5 7 0.000480716 0.000128130 -0.000251395 6 1 -0.000198962 -0.000129419 0.000204666 7 1 -0.000342100 -0.000163289 -0.000085258 8 1 -0.000211784 0.000041479 0.000457943 9 1 -0.000549136 -0.000117090 0.000026831 10 5 0.001470158 0.000402046 -0.000603042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470158 RMS 0.000423515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000858252 RMS 0.000263853 Search for a local minimum. Step number 14 out of a maximum of 43 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 8 9 10 11 12 13 14 DE= -2.98D-05 DEPred=-1.33D-05 R= 2.24D+00 SS= 1.41D+00 RLast= 7.61D-02 DXNew= 4.0363D+00 2.2823D-01 Trust test= 2.24D+00 RLast= 7.61D-02 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00144 0.00491 0.01179 0.02608 0.03764 Eigenvalues --- 0.08110 0.09343 0.10518 0.11184 0.11907 Eigenvalues --- 0.14691 0.14755 0.16024 0.16090 0.18103 Eigenvalues --- 0.21212 0.25964 0.31709 0.35858 0.37250 Eigenvalues --- 0.37361 0.37782 0.41949 0.662751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.91072985D-06. DIIS coeffs: 2.80293 -2.61596 0.07201 1.33286 -0.59184 Iteration 1 RMS(Cart)= 0.02751632 RMS(Int)= 0.00047502 Iteration 2 RMS(Cart)= 0.00049083 RMS(Int)= 0.00006849 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00006849 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92779 0.00044 0.00069 -0.00041 0.00028 1.92807 R2 1.93121 0.00048 -0.00066 0.00121 0.00055 1.93176 R3 1.92829 0.00028 0.00029 -0.00023 0.00006 1.92835 R4 2.16808 0.00086 0.01564 0.00354 0.01918 2.18726 R5 3.43778 -0.00012 -0.01730 -0.00048 -0.01778 3.42000 R6 2.31023 0.00008 -0.00281 0.00050 -0.00230 2.30792 R7 2.31209 -0.00035 -0.00279 -0.00049 -0.00328 2.30881 R8 2.40928 -0.00045 0.00255 -0.00081 0.00175 2.41103 R9 2.27556 0.00053 0.00192 -0.00009 0.00184 2.27739 A1 2.41818 -0.00020 0.00324 -0.00075 0.00250 2.42068 A2 1.91130 -0.00003 0.00018 -0.00001 0.00015 1.91146 A3 1.92725 0.00003 -0.00096 -0.00060 -0.00157 1.92568 A4 1.91980 -0.00012 0.00405 0.00016 0.00420 1.92400 A5 1.92701 -0.00002 -0.00204 -0.00019 -0.00222 1.92479 A6 1.80831 -0.00001 -0.00040 0.00063 0.00022 1.80853 A7 1.96655 0.00014 -0.00072 0.00008 -0.00064 1.96590 A8 1.44092 0.00023 0.01036 0.00021 0.01058 1.45149 A9 1.48897 0.00018 0.00522 0.00163 0.00673 1.49571 A10 0.74881 0.00012 -0.00906 -0.00068 -0.00961 0.73920 A11 2.55381 -0.00008 -0.01720 -0.00183 -0.01924 2.53458 A12 1.94106 0.00013 0.00484 0.00026 0.00505 1.94612 A13 1.87599 0.00029 0.00164 0.00052 0.00219 1.87818 A14 1.97835 -0.00024 -0.00320 0.00066 -0.00251 1.97584 A15 1.87525 0.00011 0.00052 0.00026 0.00074 1.87600 A16 1.97625 -0.00008 0.00393 -0.00063 0.00313 1.97937 A17 1.80604 -0.00019 -0.00863 -0.00112 -0.00961 1.79642 D1 1.70877 -0.00002 0.04307 0.01028 0.05336 1.76214 D2 -0.33299 0.00007 0.04129 0.00987 0.05114 -0.28185 D3 -2.41587 0.00004 0.04431 0.00967 0.05399 -2.36188 D4 -0.97147 0.00000 0.00555 -0.00008 0.00539 -0.96608 D5 0.98575 0.00008 0.00815 -0.00013 0.00796 0.99370 D6 3.11522 -0.00007 0.00895 -0.00133 0.00766 3.12287 D7 -3.09480 0.00016 0.00758 -0.00031 0.00737 -3.08743 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.074232 0.001800 NO RMS Displacement 0.027529 0.001200 NO Predicted change in Energy=-8.890835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.700351 2.302847 0.075919 2 1 0 -0.534348 3.274289 1.421898 3 1 0 -0.415559 3.942966 -0.110497 4 1 0 -2.013608 3.413632 0.564972 5 7 0 -0.875393 3.232087 0.459148 6 1 0 -2.870276 2.255233 2.036363 7 1 0 -2.578843 4.214571 2.429193 8 1 0 -3.213466 3.634735 0.607547 9 1 0 -4.454217 3.516790 2.095767 10 5 0 -3.279267 3.392172 1.858409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.668208 0.000000 3 H 1.675066 1.676148 0.000000 4 H 1.788201 1.715211 1.813894 0.000000 5 N 1.020291 1.022242 1.020437 1.157450 0.000000 6 H 2.924754 2.621565 3.671932 2.059311 2.724226 7 H 3.566697 2.465509 3.347177 2.106256 2.783540 8 H 2.893494 2.823254 2.904975 1.220802 2.377127 9 H 4.432263 3.984755 4.621686 2.882802 3.945574 10 B 3.318843 2.781909 3.518635 1.809789 2.786067 6 7 8 9 10 6 H 0.000000 7 H 2.019469 0.000000 8 H 2.015520 2.014286 0.000000 9 H 2.025814 2.028570 1.941178 0.000000 10 B 1.221300 1.221772 1.275862 1.205145 0.000000 Stoichiometry BH8N Framework group C1[X(BH8N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.653972 0.327024 -0.881286 2 1 0 -1.078780 0.789050 0.614910 3 1 0 -1.893007 -0.666292 0.446130 4 1 0 -0.204773 -0.453084 -0.182061 5 7 0 -1.257174 -0.006057 -0.002309 6 1 0 1.191095 0.975558 -0.683351 7 1 0 1.249899 0.215385 1.186658 8 1 0 0.872596 -0.991571 -0.381222 9 1 0 2.674016 -0.302362 -0.162017 10 5 0 1.528628 0.029738 0.011681 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7338536 7.2323258 7.2297462 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 46 basis functions, 88 primitive gaussians, 46 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 45.0030966814 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 46 RedAO= T NBF= 46 NBsUse= 46 1.00D-06 NBFU= 46 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Petite list 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=1429893. SCF Done: E(RHF) = -83.6750227713 A.U. after 11 cycles Convg = 0.6851D-08 -V/T = 2.0015 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 46 NBasis= 46 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 44 NOA= 8 NOB= 8 NVA= 36 NVB= 36 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9903449574D-02 E2= -0.2984510282D-01 alpha-beta T2 = 0.7625269385D-01 E2= -0.2255595223D+00 beta-beta T2 = 0.9903449574D-02 E2= -0.2984510282D-01 ANorm= 0.1046928648D+01 E2 = -0.2852497280D+00 EUMP2 = -0.83960272499287D+02 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1405315. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.67D-03 Max=4.23D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.60D-03 Max=9.68D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.59D-04 Max=2.02D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.26D-04 Max=9.84D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.56D-05 Max=1.26D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.95D-06 Max=1.31D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.52D-07 Max=2.52D-06 LinEq1: Iter= 7 NonCon= 1 RMS=5.56D-08 Max=3.50D-07 LinEq1: Iter= 8 NonCon= 1 RMS=7.35D-09 Max=6.10D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.23D-09 Max=8.39D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.61D-10 Max=6.99D-10 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-11 Max=9.38D-11 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000018861 -0.000262225 -0.000074150 2 1 0.000071688 -0.000026370 0.000085922 3 1 0.000119006 0.000139364 -0.000086419 4 1 -0.000590757 -0.000005630 0.000033665 5 7 0.000362622 0.000084885 0.000086369 6 1 0.000125056 -0.000244369 0.000082637 7 1 -0.000093315 -0.000017823 0.000029412 8 1 -0.000075825 0.000001221 0.000362511 9 1 -0.000112440 0.000017485 0.000111496 10 5 0.000175104 0.000313463 -0.000631444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631444 RMS 0.000216600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000571689 RMS 0.000153198 Search for a local minimum. Step number 15 out of a maximum of 43 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 8 9 10 11 12 13 14 15 DE= -2.00D-05 DEPred=-8.89D-06 R= 2.25D+00 SS= 1.41D+00 RLast= 1.00D-01 DXNew= 4.0363D+00 3.0122D-01 Trust test= 2.25D+00 RLast= 1.00D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00118 0.00449 0.01112 0.02278 0.03725 Eigenvalues --- 0.08383 0.09352 0.10457 0.11292 0.12018 Eigenvalues --- 0.14147 0.14814 0.15991 0.16098 0.18087 Eigenvalues --- 0.20932 0.26071 0.31604 0.34988 0.37243 Eigenvalues --- 0.37296 0.37803 0.42625 0.587041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.40101326D-06. DIIS coeffs: 1.74370 -1.13649 0.22432 0.41381 -0.24534 Iteration 1 RMS(Cart)= 0.01239932 RMS(Int)= 0.00009967 Iteration 2 RMS(Cart)= 0.00009877 RMS(Int)= 0.00003110 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003110 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92807 0.00027 0.00040 0.00019 0.00059 1.92866 R2 1.93176 0.00010 0.00075 -0.00080 -0.00005 1.93171 R3 1.92835 0.00020 0.00030 0.00010 0.00040 1.92874 R4 2.18726 0.00057 0.00866 0.00129 0.00995 2.19721 R5 3.42000 -0.00005 -0.00955 -0.00119 -0.01074 3.40926 R6 2.30792 0.00028 -0.00009 0.00026 0.00017 2.30809 R7 2.30881 -0.00005 -0.00148 0.00018 -0.00130 2.30752 R8 2.41103 -0.00036 -0.00003 -0.00056 -0.00060 2.41043 R9 2.27739 0.00013 0.00077 -0.00008 0.00069 2.27808 A1 2.42068 -0.00011 0.00049 0.00015 0.00064 2.42132 A2 1.91146 -0.00004 -0.00018 -0.00013 -0.00032 1.91113 A3 1.92568 0.00002 -0.00065 0.00003 -0.00062 1.92506 A4 1.92400 -0.00006 0.00140 0.00004 0.00143 1.92543 A5 1.92479 -0.00003 -0.00104 -0.00005 -0.00109 1.92371 A6 1.80853 0.00005 0.00065 -0.00010 0.00055 1.80907 A7 1.96590 0.00005 -0.00010 0.00020 0.00010 1.96600 A8 1.45149 -0.00005 0.00383 -0.00049 0.00339 1.45488 A9 1.49571 0.00006 0.00210 0.00074 0.00279 1.49850 A10 0.73920 0.00011 -0.00260 -0.00049 -0.00306 0.73614 A11 2.53458 0.00013 -0.00645 0.00025 -0.00624 2.52833 A12 1.94612 -0.00002 0.00152 -0.00024 0.00130 1.94741 A13 1.87818 0.00009 0.00177 -0.00022 0.00156 1.87974 A14 1.97584 0.00000 -0.00018 -0.00006 -0.00017 1.97567 A15 1.87600 0.00004 0.00008 0.00007 0.00012 1.87612 A16 1.97937 -0.00011 0.00044 -0.00025 0.00011 1.97949 A17 1.79642 0.00001 -0.00398 0.00079 -0.00317 1.79325 D1 1.76214 -0.00001 0.02207 0.00261 0.02469 1.78683 D2 -0.28185 0.00003 0.02131 0.00281 0.02411 -0.25774 D3 -2.36188 0.00001 0.02220 0.00283 0.02502 -2.33686 D4 -0.96608 0.00005 0.00321 -0.00015 0.00303 -0.96305 D5 0.99370 0.00003 0.00398 -0.00044 0.00347 0.99718 D6 3.12287 -0.00007 0.00321 -0.00093 0.00230 3.12517 D7 -3.08743 0.00003 0.00189 0.00057 0.00253 -3.08490 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.034371 0.001800 NO RMS Displacement 0.012402 0.001200 NO Predicted change in Energy=-2.107936D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.698245 2.308181 0.058883 2 1 0 -0.534753 3.256101 1.421888 3 1 0 -0.415254 3.951783 -0.097848 4 1 0 -2.019086 3.410390 0.566994 5 7 0 -0.875522 3.230419 0.458486 6 1 0 -2.865607 2.260281 2.049399 7 1 0 -2.582814 4.224973 2.423399 8 1 0 -3.211991 3.626025 0.606845 9 1 0 -4.454345 3.516924 2.091239 10 5 0 -3.277711 3.394245 1.859433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.668252 0.000000 3 H 1.675135 1.675665 0.000000 4 H 1.793785 1.719853 1.818626 0.000000 5 N 1.020604 1.022217 1.020647 1.162714 0.000000 6 H 2.943112 2.611188 3.670978 2.058366 2.726281 7 H 3.580032 2.477154 3.336111 2.104180 2.786551 8 H 2.890656 2.822896 2.902490 1.212892 2.374363 9 H 4.438448 3.984879 4.614700 2.874918 3.944102 10 B 3.327937 2.781070 3.512187 1.804105 2.785679 6 7 8 9 10 6 H 0.000000 7 H 2.019867 0.000000 8 H 2.016482 2.013572 0.000000 9 H 2.026078 2.028372 1.938755 0.000000 10 B 1.221389 1.221085 1.275547 1.205509 0.000000 Stoichiometry BH8N Framework group C1[X(BH8N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.664905 0.295842 -0.887777 2 1 0 -1.078758 0.809662 0.587175 3 1 0 -1.885436 -0.654673 0.473826 4 1 0 -0.199075 -0.455184 -0.177166 5 7 0 -1.257251 -0.006228 -0.002224 6 1 0 1.192727 0.971798 -0.690468 7 1 0 1.252932 0.225109 1.185350 8 1 0 0.870485 -0.993073 -0.371647 9 1 0 2.672032 -0.307946 -0.162352 10 5 0 1.528151 0.030412 0.011725 --------------------------------------------------------------------- Rotational constants (GHZ): 72.6785022 7.2332740 7.2304480 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 46 basis functions, 88 primitive gaussians, 46 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.9930070398 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 46 RedAO= T NBF= 46 NBsUse= 46 1.00D-06 NBFU= 46 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Petite list 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=1429893. SCF Done: E(RHF) = -83.6748352685 A.U. after 9 cycles Convg = 0.4692D-08 -V/T = 2.0015 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 46 NBasis= 46 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 44 NOA= 8 NOB= 8 NVA= 36 NVB= 36 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9919911917D-02 E2= -0.2987706247D-01 alpha-beta T2 = 0.7633457022D-01 E2= -0.2256871779D+00 beta-beta T2 = 0.9919911917D-02 E2= -0.2987706247D-01 ANorm= 0.1046983474D+01 E2 = -0.2854413028D+00 EUMP2 = -0.83960276571331D+02 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1405315. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.67D-03 Max=4.23D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.60D-03 Max=9.66D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.60D-04 Max=2.06D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=9.97D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.56D-05 Max=1.25D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.95D-06 Max=1.30D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.56D-07 Max=2.54D-06 LinEq1: Iter= 7 NonCon= 1 RMS=5.60D-08 Max=3.53D-07 LinEq1: Iter= 8 NonCon= 1 RMS=7.41D-09 Max=6.15D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.24D-09 Max=8.56D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.64D-10 Max=7.21D-10 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-11 Max=9.74D-11 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002896 0.000014657 0.000002233 2 1 0.000028396 -0.000000244 0.000052942 3 1 -0.000004452 -0.000010300 0.000004116 4 1 -0.000229277 -0.000010610 0.000041962 5 7 0.000208639 -0.000041394 -0.000083187 6 1 0.000092207 -0.000091142 -0.000012748 7 1 0.000023436 0.000040177 0.000067754 8 1 0.000043533 -0.000034896 0.000121944 9 1 0.000039666 0.000000425 0.000072308 10 5 -0.000205043 0.000133327 -0.000267323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267323 RMS 0.000098383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000239601 RMS 0.000061552 Search for a local minimum. Step number 16 out of a maximum of 43 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 8 9 10 11 12 13 14 15 16 DE= -4.07D-06 DEPred=-2.11D-06 R= 1.93D+00 SS= 1.41D+00 RLast= 4.64D-02 DXNew= 4.0363D+00 1.3922D-01 Trust test= 1.93D+00 RLast= 4.64D-02 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00099 0.00454 0.01075 0.02118 0.03382 Eigenvalues --- 0.08357 0.09253 0.10437 0.11347 0.11922 Eigenvalues --- 0.14073 0.14922 0.15992 0.16110 0.18222 Eigenvalues --- 0.20011 0.26063 0.31292 0.33011 0.37169 Eigenvalues --- 0.37297 0.38038 0.38175 0.511851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.74830898D-07. DIIS coeffs: 1.50555 -0.62200 0.12684 0.04521 -0.05560 Iteration 1 RMS(Cart)= 0.00372098 RMS(Int)= 0.00001205 Iteration 2 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000853 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000853 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92866 -0.00001 0.00020 -0.00025 -0.00004 1.92862 R2 1.93171 0.00006 -0.00016 0.00032 0.00015 1.93186 R3 1.92874 -0.00001 0.00015 -0.00020 -0.00005 1.92869 R4 2.19721 0.00024 0.00355 0.00047 0.00402 2.20123 R5 3.40926 -0.00001 -0.00361 -0.00039 -0.00401 3.40526 R6 2.30809 0.00011 0.00020 0.00007 0.00026 2.30835 R7 2.30752 0.00007 -0.00028 0.00016 -0.00012 2.30739 R8 2.41043 -0.00012 -0.00018 -0.00021 -0.00039 2.41005 R9 2.27808 -0.00002 0.00007 -0.00007 0.00000 2.27808 A1 2.42132 0.00002 0.00049 0.00004 0.00053 2.42185 A2 1.91113 0.00000 -0.00010 0.00008 -0.00002 1.91111 A3 1.92506 -0.00001 -0.00025 -0.00011 -0.00036 1.92471 A4 1.92543 0.00000 0.00057 0.00013 0.00070 1.92613 A5 1.92371 0.00000 -0.00042 0.00004 -0.00037 1.92333 A6 1.80907 0.00001 0.00036 -0.00011 0.00025 1.80933 A7 1.96600 0.00000 -0.00014 -0.00003 -0.00016 1.96584 A8 1.45488 -0.00007 0.00113 -0.00064 0.00050 1.45538 A9 1.49850 0.00004 0.00066 0.00066 0.00131 1.49981 A10 0.73614 -0.00002 -0.00119 -0.00030 -0.00148 0.73466 A11 2.52833 0.00007 -0.00204 0.00021 -0.00183 2.52650 A12 1.94741 -0.00004 0.00023 -0.00018 0.00005 1.94746 A13 1.87974 -0.00004 0.00033 -0.00028 0.00006 1.87980 A14 1.97567 0.00003 0.00046 -0.00023 0.00025 1.97592 A15 1.87612 0.00001 -0.00005 0.00009 0.00004 1.87616 A16 1.97949 -0.00005 -0.00017 0.00009 -0.00010 1.97938 A17 1.79325 0.00009 -0.00089 0.00056 -0.00032 1.79293 D1 1.78683 0.00000 0.00827 -0.00036 0.00791 1.79474 D2 -0.25774 0.00000 0.00793 -0.00046 0.00747 -0.25027 D3 -2.33686 0.00000 0.00828 -0.00043 0.00785 -2.32901 D4 -0.96305 0.00002 0.00047 0.00005 0.00051 -0.96254 D5 0.99718 -0.00001 0.00046 -0.00015 0.00029 0.99747 D6 3.12517 -0.00003 0.00038 -0.00066 -0.00027 3.12491 D7 -3.08490 0.00002 -0.00079 0.00136 0.00059 -3.08431 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.010149 0.001800 NO RMS Displacement 0.003722 0.001200 NO Predicted change in Energy=-4.541784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.697231 2.309867 0.053732 2 1 0 -0.534450 3.250730 1.421746 3 1 0 -0.415603 3.954260 -0.094232 4 1 0 -2.021219 3.409108 0.567874 5 7 0 -0.875504 3.229744 0.458245 6 1 0 -2.864116 2.261921 2.053062 7 1 0 -2.584269 4.228065 2.422112 8 1 0 -3.210933 3.623553 0.606746 9 1 0 -4.454519 3.517078 2.089759 10 5 0 -3.277485 3.394996 1.859674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.668288 0.000000 3 H 1.674883 1.675490 0.000000 4 H 1.796001 1.721820 1.820324 0.000000 5 N 1.020581 1.022298 1.020619 1.164840 0.000000 6 H 2.948731 2.608380 3.670163 2.057255 2.726665 7 H 3.584637 2.481465 3.333176 2.103785 2.788063 8 H 2.889688 2.822549 2.900794 1.209511 2.373050 9 H 4.440718 3.985488 4.612351 2.872062 3.943824 10 B 3.331163 2.781516 3.510113 1.801985 2.785826 6 7 8 9 10 6 H 0.000000 7 H 2.019959 0.000000 8 H 2.016470 2.013378 0.000000 9 H 2.026363 2.028249 1.938342 0.000000 10 B 1.221529 1.221019 1.275341 1.205509 0.000000 Stoichiometry BH8N Framework group C1[X(BH8N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.668636 0.272386 -0.893601 2 1 0 -1.079220 0.824652 0.566117 3 1 0 -1.882798 -0.643698 0.492097 4 1 0 -0.196820 -0.458326 -0.168730 5 7 0 -1.257368 -0.006304 -0.002099 6 1 0 1.192888 0.959549 -0.707843 7 1 0 1.254358 0.247009 1.181269 8 1 0 0.869411 -0.998879 -0.352769 9 1 0 2.671498 -0.312145 -0.157706 10 5 0 1.528180 0.030717 0.011172 --------------------------------------------------------------------- Rotational constants (GHZ): 72.6680487 7.2325355 7.2296450 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 46 basis functions, 88 primitive gaussians, 46 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.9885843416 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 46 RedAO= T NBF= 46 NBsUse= 46 1.00D-06 NBFU= 46 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=1429893. SCF Done: E(RHF) = -83.6747708131 A.U. after 8 cycles Convg = 0.8589D-08 -V/T = 2.0015 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 46 NBasis= 46 NAE= 10 NBE= 10 NFC= 2 NFV= 0 NROrb= 44 NOA= 8 NOB= 8 NVA= 36 NVB= 36 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9925539313D-02 E2= -0.2988809509D-01 alpha-beta T2 = 0.7636215175D-01 E2= -0.2257302279D+00 beta-beta T2 = 0.9925539313D-02 E2= -0.2988809509D-01 ANorm= 0.1047002020D+01 E2 = -0.2855064181D+00 EUMP2 = -0.83960277231191D+02 IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1405315. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.67D-03 Max=4.23D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.60D-03 Max=9.64D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.61D-04 Max=2.07D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-04 Max=1.00D-03 LinEq1: Iter= 4 NonCon= 1 RMS=1.56D-05 Max=1.25D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.96D-06 Max=1.29D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.57D-07 Max=2.56D-06 LinEq1: Iter= 7 NonCon= 1 RMS=5.62D-08 Max=3.55D-07 LinEq1: Iter= 8 NonCon= 1 RMS=7.43D-09 Max=6.17D-08 LinEq1: Iter= 9 NonCon= 1 RMS=1.25D-09 Max=8.61D-09 LinEq1: Iter= 10 NonCon= 1 RMS=1.65D-10 Max=7.28D-10 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-11 Max=9.85D-11 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004616 0.000001441 0.000003523 2 1 -0.000014892 0.000000550 -0.000038491 3 1 -0.000001925 0.000005441 -0.000002580 4 1 -0.000075485 -0.000010825 0.000045347 5 7 0.000104719 -0.000025545 0.000004483 6 1 0.000034830 -0.000009939 -0.000029988 7 1 0.000025875 0.000025364 0.000033633 8 1 0.000029971 -0.000016164 0.000004706 9 1 0.000040024 -0.000011288 0.000025025 10 5 -0.000147733 0.000040966 -0.000045658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147733 RMS 0.000042845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000096900 RMS 0.000028327 Search for a local minimum. Step number 17 out of a maximum of 43 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 8 9 10 11 12 13 14 15 16 17 DE= -6.60D-07 DEPred=-4.54D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.49D-02 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00093 0.00469 0.01002 0.01814 0.03286 Eigenvalues --- 0.08010 0.09227 0.10473 0.10848 0.11886 Eigenvalues --- 0.13549 0.14460 0.15270 0.16006 0.16316 Eigenvalues --- 0.20509 0.26088 0.29167 0.33520 0.35685 Eigenvalues --- 0.37273 0.37408 0.38791 0.509561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.02308459D-08. DIIS coeffs: 1.57804 -0.53587 -0.15881 0.19324 -0.07659 Iteration 1 RMS(Cart)= 0.00075582 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92862 0.00000 -0.00010 0.00008 -0.00002 1.92860 R2 1.93186 -0.00004 -0.00006 -0.00008 -0.00013 1.93173 R3 1.92869 0.00000 -0.00009 0.00008 0.00000 1.92869 R4 2.20123 0.00010 0.00163 0.00008 0.00171 2.20294 R5 3.40526 0.00000 -0.00176 0.00025 -0.00151 3.40375 R6 2.30835 0.00002 0.00011 -0.00001 0.00010 2.30846 R7 2.30739 0.00005 0.00008 0.00006 0.00013 2.30753 R8 2.41005 -0.00001 -0.00020 0.00010 -0.00010 2.40995 R9 2.27808 -0.00004 -0.00016 0.00001 -0.00015 2.27793 A1 2.42185 0.00005 0.00041 0.00006 0.00047 2.42231 A2 1.91111 0.00000 0.00002 -0.00002 0.00000 1.91111 A3 1.92471 0.00000 -0.00018 0.00009 -0.00009 1.92462 A4 1.92613 0.00001 0.00034 0.00003 0.00037 1.92650 A5 1.92333 0.00000 -0.00013 0.00000 -0.00013 1.92320 A6 1.80933 0.00000 0.00011 -0.00010 0.00001 1.80934 A7 1.96584 -0.00001 -0.00013 -0.00001 -0.00015 1.96569 A8 1.45538 -0.00005 0.00001 -0.00042 -0.00041 1.45497 A9 1.49981 0.00001 0.00037 0.00037 0.00074 1.50055 A10 0.73466 -0.00001 -0.00063 -0.00005 -0.00069 0.73397 A11 2.52650 0.00003 -0.00046 0.00000 -0.00046 2.52604 A12 1.94746 -0.00001 -0.00013 0.00001 -0.00013 1.94733 A13 1.87980 -0.00004 -0.00022 -0.00010 -0.00032 1.87948 A14 1.97592 0.00002 0.00027 -0.00013 0.00014 1.97605 A15 1.87616 0.00000 0.00000 -0.00001 0.00000 1.87615 A16 1.97938 -0.00001 -0.00008 0.00014 0.00005 1.97944 A17 1.79293 0.00005 0.00017 0.00009 0.00026 1.79319 D1 1.79474 0.00000 0.00245 -0.00104 0.00141 1.79614 D2 -0.25027 0.00000 0.00221 -0.00098 0.00123 -0.24903 D3 -2.32901 0.00000 0.00237 -0.00091 0.00146 -2.32755 D4 -0.96254 0.00000 -0.00048 0.00030 -0.00018 -0.96272 D5 0.99747 -0.00001 -0.00067 0.00030 -0.00037 0.99710 D6 3.12491 -0.00001 -0.00068 -0.00017 -0.00085 3.12406 D7 -3.08431 0.00002 -0.00067 0.00121 0.00054 -3.08376 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001543 0.001800 YES RMS Displacement 0.000756 0.001200 YES Predicted change in Energy=-1.118115D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.0206 -DE/DX = 0.0 ! ! R2 R(2,5) 1.0223 -DE/DX = 0.0 ! ! R3 R(3,5) 1.0206 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1648 -DE/DX = 0.0001 ! ! R5 R(4,10) 1.802 -DE/DX = 0.0 ! ! R6 R(6,10) 1.2215 -DE/DX = 0.0 ! ! R7 R(7,10) 1.221 -DE/DX = 0.0 ! ! R8 R(8,10) 1.2753 -DE/DX = 0.0 ! ! R9 R(9,10) 1.2055 -DE/DX = 0.0 ! ! A1 A(5,4,10) 138.7616 -DE/DX = 0.0001 ! ! A2 A(1,5,2) 109.4988 -DE/DX = 0.0 ! ! A3 A(1,5,3) 110.2775 -DE/DX = 0.0 ! ! A4 A(1,5,4) 110.359 -DE/DX = 0.0 ! ! A5 A(2,5,3) 110.1988 -DE/DX = 0.0 ! ! A6 A(2,5,4) 103.6667 -DE/DX = 0.0 ! ! A7 A(3,5,4) 112.6344 -DE/DX = 0.0 ! ! A8 A(4,10,6) 83.387 -DE/DX = 0.0 ! ! A9 A(4,10,7) 85.9326 -DE/DX = 0.0 ! ! A10 A(4,10,8) 42.0927 -DE/DX = 0.0 ! ! A11 A(4,10,9) 144.7578 -DE/DX = 0.0 ! ! A12 A(6,10,7) 111.5812 -DE/DX = 0.0 ! ! A13 A(6,10,8) 107.7046 -DE/DX = 0.0 ! ! A14 A(6,10,9) 113.2117 -DE/DX = 0.0 ! ! A15 A(7,10,8) 107.4958 -DE/DX = 0.0 ! ! A16 A(7,10,9) 113.4104 -DE/DX = 0.0 ! ! A17 A(8,10,9) 102.7272 -DE/DX = 0.0 ! ! D1 D(10,4,5,1) 102.8308 -DE/DX = 0.0 ! ! D2 D(10,4,5,2) -14.3393 -DE/DX = 0.0 ! ! D3 D(10,4,5,3) -133.4422 -DE/DX = 0.0 ! ! D4 D(5,4,10,6) -55.1497 -DE/DX = 0.0 ! ! D5 D(5,4,10,7) 57.1507 -DE/DX = 0.0 ! ! D6 D(5,4,10,8) 179.0439 -DE/DX = 0.0 ! ! D7 D(5,4,10,9) -176.7179 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.697231 2.309867 0.053732 2 1 0 -0.534450 3.250730 1.421746 3 1 0 -0.415603 3.954260 -0.094232 4 1 0 -2.021219 3.409108 0.567874 5 7 0 -0.875504 3.229744 0.458245 6 1 0 -2.864116 2.261921 2.053062 7 1 0 -2.584269 4.228065 2.422112 8 1 0 -3.210933 3.623553 0.606746 9 1 0 -4.454519 3.517078 2.089759 10 5 0 -3.277485 3.394996 1.859674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.668288 0.000000 3 H 1.674883 1.675490 0.000000 4 H 1.796001 1.721820 1.820324 0.000000 5 N 1.020581 1.022298 1.020619 1.164840 0.000000 6 H 2.948731 2.608380 3.670163 2.057255 2.726665 7 H 3.584637 2.481465 3.333176 2.103785 2.788063 8 H 2.889688 2.822549 2.900794 1.209511 2.373050 9 H 4.440718 3.985488 4.612351 2.872062 3.943824 10 B 3.331163 2.781516 3.510113 1.801985 2.785826 6 7 8 9 10 6 H 0.000000 7 H 2.019959 0.000000 8 H 2.016470 2.013378 0.000000 9 H 2.026363 2.028249 1.938342 0.000000 10 B 1.221529 1.221019 1.275341 1.205509 0.000000 Stoichiometry BH8N Framework group C1[X(BH8N)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.668636 0.272386 -0.893601 2 1 0 -1.079220 0.824652 0.566117 3 1 0 -1.882798 -0.643698 0.492097 4 1 0 -0.196820 -0.458326 -0.168730 5 7 0 -1.257368 -0.006304 -0.002099 6 1 0 1.192888 0.959549 -0.707843 7 1 0 1.254358 0.247009 1.181269 8 1 0 0.869411 -0.998879 -0.352769 9 1 0 2.671498 -0.312145 -0.157706 10 5 0 1.528180 0.030717 0.011172 --------------------------------------------------------------------- Rotational constants (GHZ): 72.6680487 7.2325355 7.2296450 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -15.69255 -7.47753 -1.29487 -0.77922 -0.76810 Alpha occ. eigenvalues -- -0.75069 -0.62109 -0.39987 -0.38778 -0.37991 Alpha virt. eigenvalues -- 0.14325 0.22261 0.23363 0.30285 0.33984 Alpha virt. eigenvalues -- 0.36204 0.39240 0.46071 0.63792 0.66608 Alpha virt. eigenvalues -- 0.71500 0.78750 0.82032 0.87588 1.03336 Alpha virt. eigenvalues -- 1.08509 1.08962 1.10138 1.16044 1.20066 Alpha virt. eigenvalues -- 1.23120 1.26398 1.33612 1.52703 1.59373 Alpha virt. eigenvalues -- 1.74958 1.79427 1.88382 2.15056 2.18581 Alpha virt. eigenvalues -- 2.18798 2.44709 2.58513 2.62535 3.95985 Alpha virt. eigenvalues -- 4.10952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.291727 -0.009930 -0.011792 -0.000345 0.304862 -0.000371 2 H -0.009930 0.268614 -0.010426 -0.003668 0.303814 0.000504 3 H -0.011792 -0.010426 0.297775 -0.001811 0.304786 0.000533 4 H -0.000345 -0.003668 -0.001811 0.402875 -0.031663 -0.017345 5 N 0.304862 0.303814 0.304786 -0.031663 7.266255 0.002988 6 H -0.000371 0.000504 0.000533 -0.017345 0.002988 0.844602 7 H 0.000393 0.003277 -0.000261 -0.018672 0.002110 -0.040127 8 H 0.000748 -0.000434 0.000592 0.241519 -0.097913 -0.042589 9 H -0.000045 -0.000121 -0.000031 -0.009352 0.002082 -0.011261 10 B 0.001803 0.001594 0.002473 0.073862 -0.066634 0.414347 7 8 9 10 1 H 0.000393 0.000748 -0.000045 0.001803 2 H 0.003277 -0.000434 -0.000121 0.001594 3 H -0.000261 0.000592 -0.000031 0.002473 4 H -0.018672 0.241519 -0.009352 0.073862 5 N 0.002110 -0.097913 0.002082 -0.066634 6 H -0.040127 -0.042589 -0.011261 0.414347 7 H 0.832456 -0.039918 -0.009822 0.416284 8 H -0.039918 0.836190 -0.028192 0.243113 9 H -0.009822 -0.028192 0.743611 0.412007 10 B 0.416284 0.243113 0.412007 3.653962 Mulliken atomic charges: 1 1 H 0.422950 2 H 0.446775 3 H 0.418163 4 H 0.364598 5 N -0.990688 6 H -0.151279 7 H -0.145719 8 H -0.113114 9 H -0.098875 10 B -0.152810 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 5 N 0.661798 10 B -0.661798 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 213.4900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.0162 Y= -0.0523 Z= -0.0150 Tot= 9.0164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7428 YY= -18.2828 ZZ= -18.2740 XY= -0.1334 XZ= -0.0379 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9763 YY= 0.4837 ZZ= 0.4925 XY= -0.1334 XZ= -0.0379 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.7512 YYY= 0.5806 ZZZ= -1.9178 XYY= -11.4194 XXY= -1.1092 XXZ= -0.1528 XZZ= -13.1730 YZZ= -0.0121 YYZ= 1.8513 XYZ= 1.2155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268.6173 YYYY= -39.3095 ZZZZ= -38.8645 XXXY= 6.6856 XXXZ= 1.5721 YYYX= -0.7317 YYYZ= 0.5210 ZZZX= 0.0131 ZZZY= -0.3565 XXYY= -46.7042 XXZZ= -46.3014 YYZZ= -12.7091 XXYZ= -1.9739 YYXZ= -0.4193 ZZXY= -1.6859 N-N= 4.498858434159D+01 E-N=-2.837751715017D+02 KE= 8.355167584173D+01 1|1|UNPC-CH-LAPTOP-14|FOpt|RMP2-FC|6-31G(d)|B1H8N1|SB807|07-Dec-2009|0 ||# opt mp2/6-31g(d) geom=connectivity||Title Card Required||0,1|H,-0. 6972305706,2.3098673847,0.0537316776|H,-0.534450352,3.2507299595,1.421 746464|H,-0.4156026191,3.9542598254,-0.0942315063|H,-2.0212190218,3.40 91084041,0.5678740443|N,-0.8755042123,3.2297438989,0.4582445491|H,-2.8 641161774,2.261920882,2.0530621001|H,-2.5842689848,4.2280651325,2.4221 115438|H,-3.2109328564,3.6235531101,0.60674645|H,-4.4545185823,3.51707 84872,2.0897593155|B,-3.2774848631,3.3949962255,1.8596740219||Version= IA32W-G09RevA.02|State=1-A|HF=-83.6747708|MP2=-83.9602772|RMSD=8.589e- 009|RMSF=4.284e-005|Dipole=3.0250386,-0.2104989,-1.7474002|PG=C01 [X(B 1H8N1)]||@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 2 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 17:05:49 2009.