Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4260. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=H:\.Year 2\Inorganic Lab 052018\Project\bd316borazineopt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- Borazine 631G opt ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.32136 -0.95232 0.00045 H 1.17306 -0.95251 0.00132 H 2.42077 1.20783 0.00063 H 1.17364 3.3684 -0.00126 H -1.32151 3.36846 -0.00263 H -2.56859 1.20816 -0.00086 B -0.77139 2.41618 -0.00168 B -0.7716 0. 0. B 1.32109 1.20775 0. N -1.46899 1.20798 -0.00068 N 0.62356 0. 0. N 0.62344 2.41626 -0.0012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0996 estimate D2E/DX2 ! ! R2 R(2,11) 1.0997 estimate D2E/DX2 ! ! R3 R(3,9) 1.0997 estimate D2E/DX2 ! ! R4 R(4,12) 1.0997 estimate D2E/DX2 ! ! R5 R(5,7) 1.0998 estimate D2E/DX2 ! ! R6 R(6,10) 1.0996 estimate D2E/DX2 ! ! R7 R(7,10) 1.3951 estimate D2E/DX2 ! ! R8 R(7,12) 1.3948 estimate D2E/DX2 ! ! R9 R(8,10) 1.3948 estimate D2E/DX2 ! ! R10 R(8,11) 1.3952 estimate D2E/DX2 ! ! R11 R(9,11) 1.3947 estimate D2E/DX2 ! ! R12 R(9,12) 1.3954 estimate D2E/DX2 ! ! A1 A(5,7,10) 119.984 estimate D2E/DX2 ! ! A2 A(5,7,12) 120.0113 estimate D2E/DX2 ! ! A3 A(10,7,12) 120.0047 estimate D2E/DX2 ! ! A4 A(1,8,10) 120.0043 estimate D2E/DX2 ! ! A5 A(1,8,11) 119.9972 estimate D2E/DX2 ! ! A6 A(10,8,11) 119.9985 estimate D2E/DX2 ! ! A7 A(3,9,11) 120.0128 estimate D2E/DX2 ! ! A8 A(3,9,12) 119.993 estimate D2E/DX2 ! ! A9 A(11,9,12) 119.9942 estimate D2E/DX2 ! ! A10 A(6,10,7) 119.992 estimate D2E/DX2 ! ! A11 A(6,10,8) 120.008 estimate D2E/DX2 ! ! A12 A(7,10,8) 120.0 estimate D2E/DX2 ! ! A13 A(2,11,8) 119.9808 estimate D2E/DX2 ! ! A14 A(2,11,9) 120.0106 estimate D2E/DX2 ! ! A15 A(8,11,9) 120.0086 estimate D2E/DX2 ! ! A16 A(4,12,7) 120.0249 estimate D2E/DX2 ! ! A17 A(4,12,9) 119.9811 estimate D2E/DX2 ! ! A18 A(7,12,9) 119.994 estimate D2E/DX2 ! ! D1 D(5,7,10,6) 0.0007 estimate D2E/DX2 ! ! D2 D(5,7,10,8) 179.975 estimate D2E/DX2 ! ! D3 D(12,7,10,6) 179.9881 estimate D2E/DX2 ! ! D4 D(12,7,10,8) -0.0376 estimate D2E/DX2 ! ! D5 D(5,7,12,4) 0.0311 estimate D2E/DX2 ! ! D6 D(5,7,12,9) -179.9995 estimate D2E/DX2 ! ! D7 D(10,7,12,4) -179.9563 estimate D2E/DX2 ! ! D8 D(10,7,12,9) 0.0131 estimate D2E/DX2 ! ! D9 D(1,8,10,6) -0.0056 estimate D2E/DX2 ! ! D10 D(1,8,10,7) -179.9798 estimate D2E/DX2 ! ! D11 D(11,8,10,6) 179.9892 estimate D2E/DX2 ! ! D12 D(11,8,10,7) 0.0149 estimate D2E/DX2 ! ! D13 D(1,8,11,2) -0.052 estimate D2E/DX2 ! ! D14 D(1,8,11,9) -179.9729 estimate D2E/DX2 ! ! D15 D(10,8,11,2) 179.9532 estimate D2E/DX2 ! ! D16 D(10,8,11,9) 0.0323 estimate D2E/DX2 ! ! D17 D(3,9,11,2) 0.041 estimate D2E/DX2 ! ! D18 D(3,9,11,8) 179.9619 estimate D2E/DX2 ! ! D19 D(12,9,11,2) -179.9777 estimate D2E/DX2 ! ! D20 D(12,9,11,8) -0.0568 estimate D2E/DX2 ! ! D21 D(3,9,12,4) -0.0151 estimate D2E/DX2 ! ! D22 D(3,9,12,7) -179.9846 estimate D2E/DX2 ! ! D23 D(11,9,12,4) -179.9964 estimate D2E/DX2 ! ! D24 D(11,9,12,7) 0.0341 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.321364 -0.952317 0.000450 2 1 0 1.173063 -0.952513 0.001315 3 1 0 2.420773 1.207831 0.000634 4 1 0 1.173639 3.368403 -0.001258 5 1 0 -1.321508 3.368463 -0.002631 6 1 0 -2.568591 1.208159 -0.000862 7 5 0 -0.771386 2.416182 -0.001678 8 5 0 -0.771605 0.000000 0.000000 9 5 0 1.321093 1.207751 0.000000 10 7 0 -1.468987 1.207976 -0.000682 11 7 0 0.623555 0.000000 0.000000 12 7 0 0.623439 2.416260 -0.001199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494427 0.000000 3 H 4.320860 2.494768 0.000000 4 H 4.989355 4.320917 2.494678 0.000000 5 H 4.320781 4.989362 4.321228 2.495147 0.000000 6 H 2.494641 4.320704 4.989364 4.320988 2.494420 7 B 3.413102 3.889601 3.413209 2.165606 1.099761 8 B 1.099610 2.165414 3.413229 3.889745 3.413055 9 B 3.412986 2.165330 1.099680 2.165678 3.413506 10 N 2.165331 3.412938 3.889760 3.413344 2.165516 11 N 2.165553 1.099655 2.165375 3.413024 3.889707 12 N 3.889675 3.413316 2.165806 1.099680 2.165528 6 7 8 9 10 6 H 0.000000 7 B 2.165471 0.000000 8 B 2.165365 2.416183 0.000000 9 B 3.889684 2.416356 2.416205 0.000000 10 N 1.099604 1.395138 1.394829 2.790080 0.000000 11 N 3.413128 2.789946 1.395160 1.394712 2.416183 12 N 3.412999 1.394825 2.790065 1.395427 2.416236 11 12 11 N 0.000000 12 N 2.416260 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 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 -0.349618 -2.469985 0.000018 2 1 0 1.964136 -1.537940 0.000271 3 1 0 2.314064 0.932165 0.000591 4 1 0 0.349839 2.470098 0.000312 5 1 0 -1.964532 1.537657 -0.000448 6 1 0 -2.313893 -0.932176 0.000320 7 5 0 -1.098381 0.859973 -0.000207 8 5 0 -0.195598 -1.381215 0.000010 9 5 0 1.294097 0.521114 0.000227 10 7 0 -1.293898 -0.521397 0.000230 11 7 0 1.098468 -0.859810 -0.000333 12 7 0 0.195346 1.381325 -0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5035335 5.5033090 2.7517107 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.4998965763 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 4.79D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.643840957 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (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 -- -14.31519 -14.31518 -14.31516 -6.72242 -6.72239 Alpha occ. eigenvalues -- -6.72238 -0.89038 -0.82755 -0.82749 -0.53977 Alpha occ. eigenvalues -- -0.52467 -0.52462 -0.43622 -0.43200 -0.43198 Alpha occ. eigenvalues -- -0.38971 -0.36796 -0.31465 -0.31459 -0.27704 Alpha occ. eigenvalues -- -0.27699 Alpha virt. eigenvalues -- 0.03659 0.03663 0.05601 0.09772 0.09774 Alpha virt. eigenvalues -- 0.13940 0.18921 0.21994 0.21996 0.25081 Alpha virt. eigenvalues -- 0.29744 0.29745 0.31244 0.36643 0.36647 Alpha virt. eigenvalues -- 0.42462 0.42467 0.42993 0.47723 0.48273 Alpha virt. eigenvalues -- 0.48273 0.58167 0.58172 0.68620 0.71745 Alpha virt. eigenvalues -- 0.78012 0.78015 0.79155 0.79156 0.80878 Alpha virt. eigenvalues -- 0.80884 0.82748 0.89473 0.92625 0.92922 Alpha virt. eigenvalues -- 0.92924 1.02328 1.09151 1.09156 1.10403 Alpha virt. eigenvalues -- 1.10580 1.22396 1.23332 1.23336 1.29133 Alpha virt. eigenvalues -- 1.29135 1.30193 1.31428 1.31432 1.45584 Alpha virt. eigenvalues -- 1.45587 1.51664 1.69797 1.78304 1.78312 Alpha virt. eigenvalues -- 1.88300 1.88311 1.88336 1.88340 1.94703 Alpha virt. eigenvalues -- 1.94932 1.94934 2.01128 2.18251 2.18270 Alpha virt. eigenvalues -- 2.28916 2.28923 2.29463 2.34590 2.38503 Alpha virt. eigenvalues -- 2.38508 2.38849 2.40596 2.40600 2.49016 Alpha virt. eigenvalues -- 2.54051 2.54061 2.54243 2.55869 2.55871 Alpha virt. eigenvalues -- 2.72624 2.77340 2.77349 2.91698 2.93561 Alpha virt. eigenvalues -- 2.93575 3.16905 3.16906 3.17971 3.21029 Alpha virt. eigenvalues -- 3.50213 3.50227 3.61409 3.61416 3.64331 Alpha virt. eigenvalues -- 4.11381 4.19284 4.19290 4.26970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.798117 -0.005333 -0.000221 0.000014 -0.000221 -0.005337 2 H -0.005333 0.470696 -0.005339 -0.000093 0.000014 -0.000093 3 H -0.000221 -0.005339 0.798106 -0.005325 -0.000221 0.000014 4 H 0.000014 -0.000093 -0.005325 0.470684 -0.005333 -0.000093 5 H -0.000221 0.000014 -0.000221 -0.005333 0.798170 -0.005332 6 H -0.005337 -0.000093 0.000014 -0.000093 -0.005332 0.470673 7 B 0.004380 0.001015 0.004378 -0.029169 0.380296 -0.029162 8 B 0.380285 -0.029165 0.004377 0.001016 0.004383 -0.029178 9 B 0.004380 -0.029181 0.380288 -0.029157 0.004378 0.001016 10 N -0.045345 0.002078 -0.000056 0.002079 -0.045377 0.342416 11 N -0.045359 0.342405 -0.045330 0.002077 -0.000057 0.002080 12 N -0.000056 0.002081 -0.045354 0.342388 -0.045337 0.002078 7 8 9 10 11 12 1 H 0.004380 0.380285 0.004380 -0.045345 -0.045359 -0.000056 2 H 0.001015 -0.029165 -0.029181 0.002078 0.342405 0.002081 3 H 0.004378 0.004377 0.380288 -0.000056 -0.045330 -0.045354 4 H -0.029169 0.001016 -0.029157 0.002079 0.002077 0.342388 5 H 0.380296 0.004383 0.004378 -0.045377 -0.000057 -0.045337 6 H -0.029162 -0.029178 0.001016 0.342416 0.002080 0.002078 7 B 3.484312 -0.011213 -0.011198 0.479090 -0.022877 0.479363 8 B -0.011213 3.484376 -0.011214 0.479381 0.479083 -0.022878 9 B -0.011198 -0.011214 3.484344 -0.022881 0.479429 0.478990 10 N 0.479090 0.479381 -0.022881 6.286807 -0.020945 -0.020934 11 N -0.022877 0.479083 0.479429 -0.020945 6.286712 -0.020954 12 N 0.479363 -0.022878 0.478990 -0.020934 -0.020954 6.287137 Mulliken charges: 1 1 H -0.085304 2 H 0.250915 3 H -0.085316 4 H 0.250913 5 H -0.085364 6 H 0.250919 7 B 0.270785 8 B 0.270746 9 B 0.270806 10 N -0.436314 11 N -0.436263 12 N -0.436523 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.185421 8 B 0.185442 9 B 0.185490 10 N -0.185395 11 N -0.185348 12 N -0.185610 Electronic spatial extent (au): = 458.6925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.0013 Z= 0.0014 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3464 YY= -32.3457 ZZ= -36.4062 XY= 0.0013 XZ= 0.0012 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3530 YY= 1.3538 ZZ= -2.7068 XY= 0.0013 XZ= 0.0012 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5152 YYY= 14.5105 ZZZ= 0.0006 XYY= 6.5207 XXY= -14.5169 XXZ= 0.0037 XZZ= 0.0003 YZZ= -0.0016 YYZ= 0.0058 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.6143 YYYY= -278.5795 ZZZZ= -35.7186 XXXY= 0.0073 XXXZ= -0.0090 YYYX= 0.0069 YYYZ= 0.0079 ZZZX= -0.0009 ZZZY= 0.0001 XXYY= -92.8645 XXZZ= -58.7370 YYZZ= -58.7350 XXYZ= -0.0066 YYXZ= 0.0011 ZZXY= 0.0004 N-N= 2.014998965763D+02 E-N=-9.674881745366D+02 KE= 2.408025032372D+02 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 -0.029341712 -0.050841912 0.000030581 2 1 -0.031057264 0.053867790 -0.000089253 3 1 0.058646740 0.000006612 0.000043426 4 1 -0.031144377 -0.053840933 -0.000006839 5 1 -0.029296506 0.050744827 -0.000051469 6 1 0.062161176 -0.000016225 0.000006351 7 5 0.002091244 -0.003879893 0.000026844 8 5 0.002391601 0.003879070 -0.000010017 9 5 -0.004568997 0.000398023 -0.000038248 10 7 -0.070705100 0.000149051 -0.000024984 11 7 0.035158970 -0.061442686 0.000110547 12 7 0.035664224 0.060976277 0.000003060 ------------------------------------------------------------------- Cartesian Forces: Max 0.070705100 RMS 0.032050139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062199818 RMS 0.023179457 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-6.91438231D-02 EMin= 2.28422329D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.04846172 RMS(Int)= 0.00021392 Iteration 2 RMS(Cart)= 0.00021821 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 0.05870 0.00000 0.10577 0.10577 2.18374 R2 2.07805 -0.06218 0.00000 -0.11205 -0.11205 1.96599 R3 2.07809 0.05865 0.00000 0.10570 0.10570 2.18379 R4 2.07809 -0.06220 0.00000 -0.11210 -0.11210 1.96600 R5 2.07825 0.05859 0.00000 0.10562 0.10562 2.18387 R6 2.07795 -0.06216 0.00000 -0.11201 -0.11201 1.96594 R7 2.63643 0.03128 0.00000 0.04294 0.04294 2.67937 R8 2.63584 0.03144 0.00000 0.04311 0.04311 2.67894 R9 2.63584 0.03143 0.00000 0.04311 0.04311 2.67896 R10 2.63647 0.03126 0.00000 0.04291 0.04291 2.67938 R11 2.63562 0.03153 0.00000 0.04322 0.04322 2.67884 R12 2.63697 0.03106 0.00000 0.04267 0.04267 2.67964 A1 2.09411 0.00581 0.00000 0.01472 0.01472 2.10883 A2 2.09459 0.00577 0.00000 0.01461 0.01461 2.10920 A3 2.09448 -0.01158 0.00000 -0.02933 -0.02933 2.06515 A4 2.09447 0.00580 0.00000 0.01468 0.01468 2.10915 A5 2.09435 0.00578 0.00000 0.01463 0.01463 2.10898 A6 2.09437 -0.01158 0.00000 -0.02931 -0.02931 2.06506 A7 2.09462 0.00577 0.00000 0.01463 0.01463 2.10925 A8 2.09427 0.00577 0.00000 0.01463 0.01463 2.10890 A9 2.09429 -0.01155 0.00000 -0.02926 -0.02926 2.06503 A10 2.09426 -0.00578 0.00000 -0.01463 -0.01463 2.07962 A11 2.09453 -0.00579 0.00000 -0.01466 -0.01467 2.07987 A12 2.09440 0.01156 0.00000 0.02930 0.02930 2.12369 A13 2.09406 -0.00576 0.00000 -0.01458 -0.01458 2.07948 A14 2.09458 -0.00579 0.00000 -0.01468 -0.01468 2.07990 A15 2.09455 0.01155 0.00000 0.02926 0.02925 2.12380 A16 2.09483 -0.00583 0.00000 -0.01476 -0.01476 2.08007 A17 2.09407 -0.00577 0.00000 -0.01458 -0.01458 2.07948 A18 2.09429 0.01160 0.00000 0.02934 0.02934 2.12363 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 3.14116 0.00000 0.00000 0.00002 0.00002 3.14117 D3 3.14138 0.00001 0.00000 0.00006 0.00006 3.14144 D4 -0.00066 0.00001 0.00000 0.00010 0.00010 -0.00056 D5 0.00054 0.00000 0.00000 -0.00002 -0.00002 0.00052 D6 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D7 -3.14083 -0.00002 0.00000 -0.00010 -0.00010 -3.14093 D8 0.00023 -0.00001 0.00000 -0.00005 -0.00005 0.00018 D9 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D10 -3.14124 0.00000 0.00000 -0.00004 -0.00004 -3.14128 D11 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D12 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 D13 -0.00091 0.00001 0.00000 0.00008 0.00008 -0.00083 D14 -3.14112 0.00000 0.00000 -0.00004 -0.00004 -3.14116 D15 3.14078 0.00001 0.00000 0.00007 0.00007 3.14085 D16 0.00056 0.00000 0.00000 -0.00005 -0.00005 0.00051 D17 0.00072 -0.00001 0.00000 -0.00009 -0.00009 0.00062 D18 3.14093 0.00000 0.00000 0.00003 0.00003 3.14096 D19 -3.14120 0.00000 0.00000 -0.00001 -0.00001 -3.14121 D20 -0.00099 0.00001 0.00000 0.00011 0.00011 -0.00088 D21 -0.00026 0.00001 0.00000 0.00006 0.00006 -0.00021 D22 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D23 -3.14153 -0.00001 0.00000 -0.00002 -0.00002 -3.14155 D24 0.00060 -0.00001 0.00000 -0.00007 -0.00007 0.00053 Item Value Threshold Converged? Maximum Force 0.062200 0.000015 NO RMS Force 0.023179 0.000010 NO Maximum Displacement 0.171008 0.000060 NO RMS Displacement 0.048535 0.000040 NO Predicted change in Energy=-3.520554D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.366637 -1.030784 0.000497 2 1 0 1.148750 -0.910348 0.001267 3 1 0 2.511267 1.207940 0.000658 4 1 0 1.149267 3.326195 -0.001278 5 1 0 -1.366673 3.446866 -0.002670 6 1 0 -2.519938 1.208187 -0.000909 7 5 0 -0.788681 2.446135 -0.001667 8 5 0 -0.788902 -0.029988 0.000024 9 5 0 1.355655 1.207833 0.000002 10 7 0 -1.479605 1.208010 -0.000707 11 7 0 0.628815 -0.009231 0.000058 12 7 0 0.628804 2.425380 -0.001186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518269 0.000000 3 H 4.477726 2.518649 0.000000 4 H 5.031207 4.236543 2.518343 0.000000 5 H 4.477652 5.031171 4.477858 2.518832 0.000000 6 H 2.518551 4.236445 5.031205 4.236629 2.518275 7 B 3.524629 3.875516 3.524597 2.128414 1.155655 8 B 1.155583 2.128269 3.524709 3.875624 3.524534 9 B 3.524526 2.128262 1.155612 2.128393 3.524819 10 N 2.241643 3.375751 3.990872 3.376044 2.241703 11 N 2.241741 1.040358 2.241680 3.375787 3.990813 12 N 3.990847 3.376008 2.241837 1.040360 2.241732 6 7 8 9 10 6 H 0.000000 7 B 2.128325 0.000000 8 B 2.128278 2.476123 0.000000 9 B 3.875594 2.476201 2.476151 0.000000 10 N 1.040333 1.417861 1.417643 2.835260 0.000000 11 N 3.375908 2.835158 1.417869 1.417582 2.434566 12 N 3.375816 1.417636 2.835264 1.418004 2.434621 11 12 11 N 0.000000 12 N 2.434611 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 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 -1.729216 -1.921724 0.000021 2 1 0 0.756383 -2.326044 0.000224 3 1 0 2.528928 -0.536720 0.000559 4 1 0 1.636292 1.818115 0.000260 5 1 0 -0.799800 2.458407 -0.000418 6 1 0 -2.392641 0.507878 0.000272 7 5 0 -0.442124 1.359495 -0.000171 8 5 0 -0.956323 -1.062650 0.000011 9 5 0 1.398464 -0.296948 0.000197 10 7 0 -1.375004 0.291757 0.000210 11 7 0 0.434823 -1.336628 -0.000303 12 7 0 0.940177 1.044957 -0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3537093 5.3535928 2.6768256 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.1090128535 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.45D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\Project\bd316borazineopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956493 -0.000001 -0.000002 0.291756 Ang= -33.93 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.678838502 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0089 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 -0.010553655 -0.018283178 0.000013816 2 1 -0.012733481 0.022101427 -0.000045599 3 1 0.021092998 -0.000004218 0.000017739 4 1 -0.012784426 -0.022079042 -0.000007751 5 1 -0.010530194 0.018253376 -0.000016755 6 1 0.025491989 -0.000010501 0.000002591 7 5 0.000630077 -0.001256009 0.000018001 8 5 0.000796425 0.001242208 -0.000009258 9 5 -0.001494925 0.000201031 -0.000030813 10 7 -0.026951529 0.000089810 -0.000022676 11 7 0.013381370 -0.023457288 0.000070706 12 7 0.013655350 0.023202385 0.000009998 ------------------------------------------------------------------- Cartesian Forces: Max 0.026951529 RMS 0.012329928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025513232 RMS 0.008765535 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.50D-02 DEPred=-3.52D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.94D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22174 0.32677 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.34807 0.42220 Eigenvalues --- 0.42237 0.46440 0.46461 0.46467 0.46940 RFO step: Lambda=-1.64475365D-04 EMin= 2.28422162D-02 Quartic linear search produced a step of 0.59613. Iteration 1 RMS(Cart)= 0.02875068 RMS(Int)= 0.00007147 Iteration 2 RMS(Cart)= 0.00007752 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18374 0.02111 0.06305 -0.00521 0.05785 2.24158 R2 1.96599 -0.02551 -0.06680 -0.00936 -0.07616 1.88983 R3 2.18379 0.02109 0.06301 -0.00520 0.05781 2.24160 R4 1.96600 -0.02551 -0.06682 -0.00936 -0.07618 1.88981 R5 2.18387 0.02107 0.06297 -0.00520 0.05777 2.24164 R6 1.96594 -0.02549 -0.06677 -0.00932 -0.07609 1.88985 R7 2.67937 0.01059 0.02560 -0.00414 0.02146 2.70083 R8 2.67894 0.01069 0.02570 -0.00400 0.02170 2.70064 R9 2.67896 0.01068 0.02570 -0.00402 0.02168 2.70063 R10 2.67938 0.01058 0.02558 -0.00412 0.02146 2.70084 R11 2.67884 0.01071 0.02576 -0.00403 0.02174 2.70058 R12 2.67964 0.01048 0.02543 -0.00422 0.02121 2.70085 A1 2.10883 0.00229 0.00877 0.00058 0.00935 2.11818 A2 2.10920 0.00227 0.00871 0.00050 0.00920 2.11840 A3 2.06515 -0.00456 -0.01748 -0.00107 -0.01855 2.04660 A4 2.10915 0.00228 0.00875 0.00050 0.00925 2.11840 A5 2.10898 0.00227 0.00872 0.00052 0.00924 2.11822 A6 2.06506 -0.00455 -0.01747 -0.00102 -0.01849 2.04657 A7 2.10925 0.00226 0.00872 0.00045 0.00917 2.11842 A8 2.10890 0.00227 0.00872 0.00057 0.00929 2.11819 A9 2.06503 -0.00454 -0.01744 -0.00102 -0.01846 2.04657 A10 2.07962 -0.00227 -0.00872 -0.00047 -0.00919 2.07043 A11 2.07987 -0.00228 -0.00874 -0.00057 -0.00931 2.07056 A12 2.12369 0.00454 0.01747 0.00104 0.01850 2.14220 A13 2.07948 -0.00225 -0.00869 -0.00039 -0.00908 2.07040 A14 2.07990 -0.00228 -0.00875 -0.00061 -0.00936 2.07054 A15 2.12380 0.00454 0.01744 0.00100 0.01844 2.14224 A16 2.08007 -0.00231 -0.00880 -0.00067 -0.00947 2.07060 A17 2.07948 -0.00226 -0.00869 -0.00040 -0.00909 2.07040 A18 2.12363 0.00456 0.01749 0.00107 0.01856 2.14219 D1 -0.00001 0.00000 -0.00001 -0.00003 -0.00005 -0.00005 D2 3.14117 0.00000 0.00001 0.00015 0.00016 3.14133 D3 3.14144 0.00001 0.00003 0.00015 0.00019 -3.14156 D4 -0.00056 0.00001 0.00006 0.00033 0.00039 -0.00017 D5 0.00052 0.00000 -0.00001 -0.00016 -0.00017 0.00035 D6 -3.14156 0.00000 0.00001 0.00005 0.00006 -3.14150 D7 -3.14093 -0.00001 -0.00006 -0.00035 -0.00040 -3.14134 D8 0.00018 -0.00001 -0.00003 -0.00014 -0.00017 0.00001 D9 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D10 -3.14128 0.00000 -0.00003 -0.00019 -0.00022 -3.14150 D11 3.14141 0.00000 0.00000 0.00003 0.00003 3.14144 D12 0.00023 0.00000 -0.00002 -0.00015 -0.00018 0.00005 D13 -0.00083 0.00001 0.00005 0.00035 0.00040 -0.00043 D14 -3.14116 0.00000 -0.00003 -0.00020 -0.00023 -3.14139 D15 3.14085 0.00001 0.00004 0.00032 0.00036 3.14121 D16 0.00051 -0.00001 -0.00003 -0.00023 -0.00027 0.00024 D17 0.00062 -0.00001 -0.00005 -0.00034 -0.00039 0.00023 D18 3.14096 0.00000 0.00002 0.00022 0.00024 3.14120 D19 -3.14121 0.00000 -0.00001 -0.00013 -0.00014 -3.14136 D20 -0.00088 0.00001 0.00007 0.00042 0.00049 -0.00039 D21 -0.00021 0.00001 0.00004 0.00018 0.00022 0.00002 D22 -3.14131 0.00000 0.00001 -0.00002 -0.00002 -3.14133 D23 -3.14155 0.00000 -0.00001 -0.00002 -0.00003 -3.14158 D24 0.00053 -0.00001 -0.00004 -0.00023 -0.00026 0.00026 Item Value Threshold Converged? Maximum Force 0.025513 0.000015 NO RMS Force 0.008766 0.000010 NO Maximum Displacement 0.093417 0.000060 NO RMS Displacement 0.028778 0.000040 NO Predicted change in Energy=-5.947097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.391383 -1.073650 0.000550 2 1 0 1.130405 -0.878378 0.001242 3 1 0 2.560701 1.207955 0.000549 4 1 0 1.130733 3.294239 -0.001383 5 1 0 -1.391300 3.489751 -0.002538 6 1 0 -2.483097 1.208183 -0.001137 7 5 0 -0.798133 2.462483 -0.001543 8 5 0 -0.798329 -0.046351 0.000061 9 5 0 1.374496 1.207894 -0.000047 10 7 0 -1.483031 1.208061 -0.000828 11 7 0 0.630486 -0.012243 0.000285 12 7 0 0.630575 2.428252 -0.001123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529336 0.000000 3 H 4.563407 2.529531 0.000000 4 H 5.043761 4.172618 2.529307 0.000000 5 H 4.563402 5.043764 4.563432 2.529600 0.000000 6 H 2.529547 4.172665 5.043798 4.172697 2.529343 7 B 3.585552 3.857540 3.585472 2.100557 1.186224 8 B 1.186194 2.100544 3.585577 3.857567 3.585476 9 B 3.585461 2.100503 1.186205 2.100538 3.585597 10 N 2.283551 3.344141 4.043732 3.344235 2.283534 11 N 2.283537 1.000054 2.283552 3.344110 4.043710 12 N 4.043716 3.344194 2.283531 1.000046 2.283585 6 7 8 9 10 6 H 0.000000 7 B 2.100565 0.000000 8 B 2.100547 2.508834 0.000000 9 B 3.857593 2.508846 2.508845 0.000000 10 N 1.000066 1.429217 1.429114 2.857527 0.000000 11 N 3.344225 2.857485 1.429223 1.429085 2.440512 12 N 3.344177 1.429118 2.857522 1.429228 2.440533 11 12 11 N 0.000000 12 N 2.440495 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 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 -1.650417 -2.053693 0.000028 2 1 0 0.871609 -2.245865 0.000131 3 1 0 2.603770 -0.402459 0.000331 4 1 0 1.509217 1.877749 0.000098 5 1 0 -0.953366 2.456158 -0.000224 6 1 0 -2.380818 0.368107 0.000067 7 5 0 -0.524053 1.350347 -0.000035 8 5 0 -0.907422 -1.129023 0.000010 9 5 0 1.431473 -0.221349 0.000069 10 7 0 -1.392504 0.215246 0.000093 11 7 0 0.509841 -1.313539 -0.000147 12 7 0 0.882665 1.098311 -0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2854981 5.2853745 2.6427182 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.1670565505 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.78D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\Project\bd316borazineopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 0.000000 -0.000001 -0.027874 Ang= -3.19 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684238375 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0092 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 -0.002171078 -0.003751140 0.000003668 2 1 0.004415606 -0.007643167 -0.000000673 3 1 0.004329225 -0.000006908 -0.000000053 4 1 0.004411125 0.007653886 -0.000006567 5 1 -0.002154024 0.003745017 0.000002109 6 1 -0.008815201 -0.000002996 -0.000001396 7 5 0.001234703 -0.002214188 -0.000005843 8 5 0.001322476 0.002196350 -0.000006597 9 5 -0.002554228 0.000065476 -0.000005518 10 7 0.008185460 0.000034921 -0.000003937 11 7 -0.004136731 0.007063937 0.000013712 12 7 -0.004067333 -0.007141186 0.000011094 ------------------------------------------------------------------- Cartesian Forces: Max 0.008815201 RMS 0.003767325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008834022 RMS 0.002354350 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.40D-03 DEPred=-5.95D-03 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4734D-01 Trust test= 9.08D-01 RLast= 1.82D-01 DXMaxT set to 5.47D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21826 0.22000 0.22000 0.29903 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42275 0.42292 Eigenvalues --- 0.43425 0.46103 0.46441 0.46462 0.46468 RFO step: Lambda=-6.81737901D-04 EMin= 2.28421962D-02 Quartic linear search produced a step of -0.07955. Iteration 1 RMS(Cart)= 0.00722348 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24158 0.00433 -0.00460 0.01991 0.01531 2.25689 R2 1.88983 0.00883 0.00606 0.01408 0.02014 1.90997 R3 2.24160 0.00433 -0.00460 0.01990 0.01530 2.25690 R4 1.88981 0.00883 0.00606 0.01410 0.02016 1.90997 R5 2.24164 0.00432 -0.00460 0.01987 0.01528 2.25692 R6 1.88985 0.00882 0.00605 0.01405 0.02011 1.90996 R7 2.70083 0.00119 -0.00171 0.00532 0.00361 2.70444 R8 2.70064 0.00123 -0.00173 0.00541 0.00368 2.70432 R9 2.70063 0.00123 -0.00172 0.00542 0.00370 2.70433 R10 2.70084 0.00119 -0.00171 0.00530 0.00359 2.70443 R11 2.70058 0.00124 -0.00173 0.00544 0.00372 2.70429 R12 2.70085 0.00118 -0.00169 0.00526 0.00358 2.70443 A1 2.11818 0.00015 -0.00074 0.00197 0.00122 2.11941 A2 2.11840 0.00013 -0.00073 0.00184 0.00111 2.11951 A3 2.04660 -0.00028 0.00148 -0.00381 -0.00233 2.04427 A4 2.11840 0.00013 -0.00074 0.00185 0.00111 2.11951 A5 2.11822 0.00014 -0.00073 0.00192 0.00118 2.11940 A6 2.04657 -0.00027 0.00147 -0.00377 -0.00229 2.04427 A7 2.11842 0.00013 -0.00073 0.00183 0.00110 2.11952 A8 2.11819 0.00014 -0.00074 0.00194 0.00120 2.11939 A9 2.04657 -0.00027 0.00147 -0.00377 -0.00230 2.04427 A10 2.07043 -0.00013 0.00073 -0.00187 -0.00114 2.06930 A11 2.07056 -0.00014 0.00074 -0.00192 -0.00118 2.06938 A12 2.14220 0.00027 -0.00147 0.00379 0.00231 2.14451 A13 2.07040 -0.00013 0.00072 -0.00184 -0.00112 2.06928 A14 2.07054 -0.00014 0.00074 -0.00191 -0.00116 2.06938 A15 2.14224 0.00027 -0.00147 0.00375 0.00228 2.14452 A16 2.07060 -0.00015 0.00075 -0.00197 -0.00122 2.06938 A17 2.07040 -0.00013 0.00072 -0.00184 -0.00112 2.06928 A18 2.14219 0.00028 -0.00148 0.00381 0.00233 2.14453 D1 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D2 3.14133 0.00000 -0.00001 0.00016 0.00015 3.14148 D3 -3.14156 0.00000 -0.00001 0.00001 -0.00001 -3.14156 D4 -0.00017 0.00000 -0.00003 0.00013 0.00010 -0.00007 D5 0.00035 0.00000 0.00001 -0.00021 -0.00020 0.00015 D6 -3.14150 0.00000 -0.00001 -0.00006 -0.00006 -3.14156 D7 -3.14134 0.00000 0.00003 -0.00018 -0.00015 -3.14148 D8 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 D9 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D10 -3.14150 0.00000 0.00002 -0.00009 -0.00007 -3.14157 D11 3.14144 0.00000 0.00000 0.00007 0.00007 3.14151 D12 0.00005 0.00000 0.00001 -0.00005 -0.00003 0.00002 D13 -0.00043 0.00001 -0.00003 0.00028 0.00025 -0.00018 D14 -3.14139 0.00000 0.00002 -0.00011 -0.00009 -3.14148 D15 3.14121 0.00000 -0.00003 0.00024 0.00021 3.14142 D16 0.00024 0.00000 0.00002 -0.00015 -0.00012 0.00012 D17 0.00023 0.00000 0.00003 -0.00018 -0.00015 0.00008 D18 3.14120 0.00000 -0.00002 0.00020 0.00018 3.14138 D19 -3.14136 0.00000 0.00001 -0.00014 -0.00013 -3.14149 D20 -0.00039 0.00000 -0.00004 0.00024 0.00020 -0.00019 D21 0.00002 0.00000 -0.00002 0.00004 0.00002 0.00004 D22 -3.14133 0.00000 0.00000 -0.00011 -0.00011 -3.14144 D23 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D24 0.00026 0.00000 0.00002 -0.00015 -0.00013 0.00013 Item Value Threshold Converged? Maximum Force 0.008834 0.000015 NO RMS Force 0.002354 0.000010 NO Maximum Displacement 0.021819 0.000060 NO RMS Displacement 0.007223 0.000040 NO Predicted change in Energy=-3.834977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.396883 -1.083139 0.000569 2 1 0 1.136205 -0.888401 0.001241 3 1 0 2.571658 1.207935 0.000474 4 1 0 1.136476 3.304272 -0.001430 5 1 0 -1.396741 3.499272 -0.002455 6 1 0 -2.494643 1.208165 -0.001224 7 5 0 -0.799589 2.464970 -0.001539 8 5 0 -0.799741 -0.048843 0.000070 9 5 0 1.377357 1.207918 -0.000037 10 7 0 -1.483938 1.208072 -0.000897 11 7 0 0.630936 -0.013049 0.000406 12 7 0 0.631026 2.429022 -0.001088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540562 0.000000 3 H 4.582394 2.540699 0.000000 4 H 5.066289 4.192674 2.540548 0.000000 5 H 4.582412 5.066310 4.582404 2.540711 0.000000 6 H 2.540700 4.192690 5.066302 4.192695 2.540583 7 B 3.598032 3.872002 3.597979 2.110160 1.194308 8 B 1.194297 2.110153 3.598031 3.871992 3.597990 9 B 3.597965 2.110145 1.194301 2.110148 3.598045 10 N 2.292865 3.355645 4.055597 3.355685 2.292859 11 N 2.292845 1.010712 2.292860 3.355621 4.055599 12 N 4.055575 3.355668 2.292839 1.010713 2.292875 6 7 8 9 10 6 H 0.000000 7 B 2.110157 0.000000 8 B 2.110158 2.513813 0.000000 9 B 3.872000 2.513817 2.513803 0.000000 10 N 1.010705 1.431127 1.431071 2.861295 0.000000 11 N 3.355683 2.861291 1.431125 1.431051 2.442096 12 N 3.355637 1.431067 2.861278 1.431121 2.442088 11 12 11 N 0.000000 12 N 2.442072 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 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 -0.380618 -2.618121 0.000031 2 1 0 1.900365 -1.499384 0.000056 3 1 0 2.457674 0.979438 0.000178 4 1 0 0.348340 2.395450 0.000038 5 1 0 -2.077057 1.638707 -0.000093 6 1 0 -2.248691 -0.896071 0.000022 7 5 0 -1.139405 0.898991 -0.000013 8 5 0 -0.208843 -1.436242 0.000005 9 5 0 1.348249 0.537250 0.000031 10 7 0 -1.309774 -0.521959 0.000042 11 7 0 1.106915 -0.873305 -0.000071 12 7 0 0.202857 1.395262 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2654742 5.2654121 2.6327216 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6843520570 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\Project\bd316borazineopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964752 0.000000 0.000000 -0.263161 Ang= -30.52 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684594139 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0096 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 -0.000188811 -0.000320918 0.000000366 2 1 -0.000444385 0.000775574 -0.000004438 3 1 0.000370789 -0.000004012 -0.000001884 4 1 -0.000451875 -0.000773311 -0.000001137 5 1 -0.000180709 0.000319849 0.000002112 6 1 0.000888792 -0.000002550 0.000001429 7 5 0.000333853 -0.000638936 -0.000003607 8 5 0.000381245 0.000618327 -0.000002258 9 5 -0.000709838 0.000028467 -0.000000740 10 7 -0.000446761 0.000015660 -0.000003487 11 7 0.000198698 -0.000413312 0.000009983 12 7 0.000249002 0.000395161 0.000003662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888792 RMS 0.000372036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000895645 RMS 0.000262890 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.56D-04 DEPred=-3.83D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 9.2051D-01 1.3571D-01 Trust test= 9.28D-01 RLast= 4.52D-02 DXMaxT set to 5.47D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21587 0.22000 0.22000 0.27742 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42284 0.42301 Eigenvalues --- 0.46323 0.46442 0.46462 0.46468 0.49203 RFO step: Lambda=-5.49999840D-06 EMin= 2.28421663D-02 Quartic linear search produced a step of -0.05693. Iteration 1 RMS(Cart)= 0.00069458 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25689 0.00037 -0.00087 0.00207 0.00120 2.25810 R2 1.90997 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R3 2.25690 0.00037 -0.00087 0.00207 0.00120 2.25810 R4 1.90997 -0.00090 -0.00115 -0.00067 -0.00182 1.90815 R5 2.25692 0.00037 -0.00087 0.00206 0.00119 2.25810 R6 1.90996 -0.00089 -0.00114 -0.00066 -0.00180 1.90815 R7 2.70444 -0.00041 -0.00021 -0.00062 -0.00083 2.70361 R8 2.70432 -0.00038 -0.00021 -0.00056 -0.00077 2.70356 R9 2.70433 -0.00039 -0.00021 -0.00058 -0.00079 2.70354 R10 2.70443 -0.00041 -0.00020 -0.00062 -0.00083 2.70360 R11 2.70429 -0.00037 -0.00021 -0.00053 -0.00075 2.70355 R12 2.70443 -0.00040 -0.00020 -0.00061 -0.00081 2.70362 A1 2.11941 0.00002 -0.00007 0.00014 0.00008 2.11948 A2 2.11951 0.00001 -0.00006 0.00008 0.00002 2.11953 A3 2.04427 -0.00003 0.00013 -0.00022 -0.00009 2.04418 A4 2.11951 0.00001 -0.00006 0.00009 0.00003 2.11954 A5 2.11940 0.00002 -0.00007 0.00015 0.00008 2.11948 A6 2.04427 -0.00003 0.00013 -0.00024 -0.00011 2.04417 A7 2.11952 0.00001 -0.00006 0.00008 0.00002 2.11954 A8 2.11939 0.00002 -0.00007 0.00016 0.00009 2.11948 A9 2.04427 -0.00004 0.00013 -0.00024 -0.00011 2.04416 A10 2.06930 -0.00002 0.00006 -0.00011 -0.00004 2.06925 A11 2.06938 -0.00002 0.00007 -0.00013 -0.00006 2.06932 A12 2.14451 0.00003 -0.00013 0.00024 0.00011 2.14462 A13 2.06928 -0.00001 0.00006 -0.00011 -0.00004 2.06924 A14 2.06938 -0.00002 0.00007 -0.00014 -0.00007 2.06931 A15 2.14452 0.00003 -0.00013 0.00024 0.00011 2.14464 A16 2.06938 -0.00002 0.00007 -0.00014 -0.00007 2.06931 A17 2.06928 -0.00001 0.00006 -0.00009 -0.00002 2.06926 A18 2.14453 0.00003 -0.00013 0.00022 0.00009 2.14462 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D2 3.14148 0.00000 -0.00001 0.00007 0.00006 3.14154 D3 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D4 -0.00007 0.00000 -0.00001 0.00002 0.00002 -0.00005 D5 0.00015 0.00000 0.00001 -0.00009 -0.00008 0.00007 D6 -3.14156 0.00000 0.00000 -0.00004 -0.00003 -3.14159 D7 -3.14148 0.00000 0.00001 -0.00005 -0.00004 -3.14152 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D9 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D10 -3.14157 0.00000 0.00000 -0.00001 0.00000 -3.14158 D11 3.14151 0.00000 0.00000 0.00004 0.00004 3.14155 D12 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D13 -0.00018 0.00000 -0.00001 0.00010 0.00008 -0.00010 D14 -3.14148 0.00000 0.00001 -0.00004 -0.00004 -3.14152 D15 3.14142 0.00000 -0.00001 0.00009 0.00008 3.14150 D16 0.00012 0.00000 0.00001 -0.00005 -0.00004 0.00008 D17 0.00008 0.00000 0.00001 -0.00004 -0.00003 0.00005 D18 3.14138 0.00000 -0.00001 0.00010 0.00009 3.14148 D19 -3.14149 0.00000 0.00001 -0.00007 -0.00006 -3.14155 D20 -0.00019 0.00000 -0.00001 0.00008 0.00006 -0.00012 D21 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D22 -3.14144 0.00000 0.00001 -0.00008 -0.00008 -3.14152 D23 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D24 0.00013 0.00000 0.00001 -0.00005 -0.00005 0.00008 Item Value Threshold Converged? Maximum Force 0.000896 0.000015 NO RMS Force 0.000263 0.000010 NO Maximum Displacement 0.002680 0.000060 NO RMS Displacement 0.000695 0.000040 NO Predicted change in Energy=-4.019625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.397027 -1.083345 0.000565 2 1 0 1.135494 -0.887165 0.001237 3 1 0 2.571916 1.207910 0.000432 4 1 0 1.135746 3.303067 -0.001438 5 1 0 -1.396848 3.499480 -0.002428 6 1 0 -2.493225 1.208151 -0.001245 7 5 0 -0.799403 2.464622 -0.001548 8 5 0 -0.799541 -0.048514 0.000075 9 5 0 1.376981 1.207936 -0.000022 10 7 0 -1.483473 1.208070 -0.000921 11 7 0 0.630695 -0.012652 0.000455 12 7 0 0.630806 2.428634 -0.001072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540108 0.000000 3 H 4.582833 2.540206 0.000000 4 H 5.065131 4.190233 2.540131 0.000000 5 H 4.582826 5.065119 4.582836 2.540199 0.000000 6 H 2.540199 4.190222 5.065141 4.190239 2.540124 7 B 3.597948 3.870183 3.597932 2.108979 1.194936 8 B 1.194933 2.108957 3.597961 3.870198 3.597922 9 B 3.597929 2.108974 1.194935 2.108973 3.597959 10 N 2.293046 3.353954 4.055389 3.354001 2.293047 11 N 2.293042 1.009751 2.293057 3.353963 4.055368 12 N 4.055380 3.353989 2.293049 1.009750 2.293054 6 7 8 9 10 6 H 0.000000 7 B 2.108970 0.000000 8 B 2.108975 2.513136 0.000000 9 B 3.870207 2.513147 2.513149 0.000000 10 N 1.009752 1.430690 1.430653 2.860455 0.000000 11 N 3.353989 2.860432 1.430686 1.430657 2.441285 12 N 3.353976 1.430662 2.860447 1.430693 2.441302 11 12 11 N 0.000000 12 N 2.441287 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 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 -2.130066 -1.569582 0.000021 2 1 0 0.269002 -2.404221 0.000022 3 1 0 2.424337 -1.059908 0.000102 4 1 0 1.947618 1.435089 0.000021 5 1 0 -0.294265 2.629481 -0.000047 6 1 0 -2.216634 0.969142 0.000019 7 5 0 -0.161349 1.441960 -0.000015 8 5 0 -1.168105 -0.860712 0.000004 9 5 0 1.329458 -0.581256 0.000024 10 7 0 -1.291455 0.564614 0.000026 11 7 0 0.156751 -1.400729 -0.000044 12 7 0 1.134703 0.836119 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684372 5.2683767 2.6342035 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7427402365 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\Project\bd316borazineopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.922732 0.000000 0.000000 0.385443 Ang= 45.34 deg. Keep R1 ints in memory in canonical form, NReq=27367412. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -242.684599613 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0096 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 -0.000043887 -0.000073040 0.000000108 2 1 -0.000015380 0.000030290 -0.000001884 3 1 0.000083854 -0.000002136 -0.000000532 4 1 -0.000019078 -0.000027888 -0.000000755 5 1 -0.000040626 0.000072942 0.000000431 6 1 0.000035451 -0.000002925 0.000000564 7 5 0.000093354 -0.000179644 0.000000104 8 5 0.000106492 0.000168796 -0.000001304 9 5 -0.000199592 0.000016524 -0.000002317 10 7 -0.000015466 0.000021743 -0.000002453 11 7 -0.000000299 -0.000025577 0.000005966 12 7 0.000015177 0.000000914 0.000002071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199592 RMS 0.000063991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085198 RMS 0.000032868 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.47D-06 DEPred=-4.02D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-03 DXNew= 9.2051D-01 1.2759D-02 Trust test= 1.36D+00 RLast= 4.25D-03 DXMaxT set to 5.47D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02288 0.02289 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21788 0.22000 0.22001 0.25900 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42272 0.42291 Eigenvalues --- 0.43417 0.46442 0.46464 0.46468 0.49724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.03208985D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10900 -0.10900 Iteration 1 RMS(Cart)= 0.00007716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25810 0.00009 0.00013 0.00020 0.00033 2.25843 R2 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90806 R3 2.25810 0.00008 0.00013 0.00020 0.00033 2.25843 R4 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90806 R5 2.25810 0.00008 0.00013 0.00020 0.00033 2.25843 R6 1.90815 -0.00004 -0.00020 0.00009 -0.00010 1.90805 R7 2.70361 -0.00008 -0.00009 -0.00010 -0.00019 2.70342 R8 2.70356 -0.00007 -0.00008 -0.00008 -0.00016 2.70340 R9 2.70354 -0.00006 -0.00009 -0.00006 -0.00014 2.70340 R10 2.70360 -0.00007 -0.00009 -0.00008 -0.00017 2.70344 R11 2.70355 -0.00006 -0.00008 -0.00006 -0.00014 2.70341 R12 2.70362 -0.00008 -0.00009 -0.00009 -0.00018 2.70343 A1 2.11948 -0.00001 0.00001 -0.00006 -0.00005 2.11943 A2 2.11953 -0.00001 0.00000 -0.00006 -0.00006 2.11947 A3 2.04418 0.00002 -0.00001 0.00012 0.00011 2.04428 A4 2.11954 -0.00001 0.00000 -0.00007 -0.00007 2.11947 A5 2.11948 -0.00001 0.00001 -0.00006 -0.00005 2.11943 A6 2.04417 0.00002 -0.00001 0.00013 0.00012 2.04429 A7 2.11954 -0.00001 0.00000 -0.00007 -0.00007 2.11948 A8 2.11948 -0.00001 0.00001 -0.00006 -0.00005 2.11944 A9 2.04416 0.00002 -0.00001 0.00013 0.00011 2.04427 A10 2.06925 0.00002 0.00000 0.00009 0.00008 2.06933 A11 2.06932 0.00001 -0.00001 0.00004 0.00003 2.06935 A12 2.14462 -0.00002 0.00001 -0.00012 -0.00011 2.14450 A13 2.06924 0.00002 0.00000 0.00009 0.00008 2.06932 A14 2.06931 0.00001 -0.00001 0.00006 0.00005 2.06936 A15 2.14464 -0.00003 0.00001 -0.00014 -0.00013 2.14451 A16 2.06931 0.00001 -0.00001 0.00004 0.00003 2.06934 A17 2.06926 0.00001 0.00000 0.00008 0.00007 2.06933 A18 2.14462 -0.00002 0.00001 -0.00011 -0.00010 2.14452 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.14154 0.00000 0.00001 0.00002 0.00003 3.14157 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00005 0.00000 0.00000 0.00003 0.00004 -0.00002 D5 0.00007 0.00000 -0.00001 -0.00002 -0.00003 0.00004 D6 -3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D7 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00002 D10 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D11 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 -0.00010 0.00000 0.00001 0.00004 0.00005 -0.00004 D14 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D15 3.14150 0.00000 0.00001 0.00004 0.00005 3.14155 D16 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D17 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D18 3.14148 0.00000 0.00001 0.00005 0.00006 3.14153 D19 -3.14155 0.00000 -0.00001 -0.00002 -0.00002 -3.14157 D20 -0.00012 0.00000 0.00001 0.00006 0.00007 -0.00006 D21 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D22 -3.14152 0.00000 -0.00001 -0.00002 -0.00003 -3.14155 D23 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D24 0.00008 0.00000 -0.00001 -0.00004 -0.00004 0.00004 Item Value Threshold Converged? Maximum Force 0.000085 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.000249 0.000060 NO RMS Displacement 0.000077 0.000040 NO Predicted change in Energy=-9.317213D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.397057 -1.083373 0.000560 2 1 0 1.135465 -0.887093 0.001244 3 1 0 2.571957 1.207906 0.000400 4 1 0 1.135683 3.302993 -0.001445 5 1 0 -1.396861 3.499520 -0.002411 6 1 0 -2.493134 1.208144 -0.001266 7 5 0 -0.799339 2.464508 -0.001539 8 5 0 -0.799471 -0.048397 0.000078 9 5 0 1.376849 1.207940 -0.000024 10 7 0 -1.483436 1.208085 -0.000938 11 7 0 0.630678 -0.012631 0.000490 12 7 0 0.630788 2.428594 -0.001061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540117 0.000000 3 H 4.582906 2.540183 0.000000 4 H 5.065075 4.190087 2.540132 0.000000 5 H 4.582894 5.065083 4.582905 2.540158 0.000000 6 H 2.540164 4.190078 5.065091 4.190072 2.540123 7 B 3.597878 3.869975 3.597872 2.108879 1.195109 8 B 1.195108 2.108884 3.597892 3.869966 3.597860 9 B 3.597870 2.108894 1.195108 2.108888 3.597890 10 N 2.293085 3.353866 4.055393 3.353867 2.293071 11 N 2.293076 1.009700 2.293093 3.353863 4.055383 12 N 4.055375 3.353876 2.293080 1.009700 2.293086 6 7 8 9 10 6 H 0.000000 7 B 2.108884 0.000000 8 B 2.108884 2.512905 0.000000 9 B 3.869983 2.512919 2.512917 0.000000 10 N 1.009698 1.430590 1.430578 2.860285 0.000000 11 N 3.353878 2.860275 1.430597 1.430582 2.441235 12 N 3.353861 1.430578 2.860267 1.430596 2.441226 11 12 11 N 0.000000 12 N 2.441226 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 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 -0.593164 -2.578591 0.000012 2 1 0 1.770537 -1.648474 0.000012 3 1 0 2.529715 0.775609 0.000051 4 1 0 0.542333 2.357565 0.000009 5 1 0 -1.936548 1.802989 -0.000021 6 1 0 -2.312885 -0.709101 0.000006 7 5 0 -1.061845 0.988630 -0.000004 8 5 0 -0.325260 -1.413897 0.000002 9 5 0 1.387111 0.425271 0.000010 10 7 0 -1.347536 -0.413143 0.000011 11 7 0 1.031563 -0.960424 -0.000020 12 7 0 0.315971 1.373566 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689140 5.2688697 2.6344459 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7510512704 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\Project\bd316borazineopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.937707 0.000000 0.000000 -0.347428 Ang= -40.66 deg. Keep R1 ints in memory in canonical form, NReq=27367412. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -242.684599479 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0096 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 -0.000005563 -0.000006763 -0.000000028 2 1 0.000005067 -0.000005762 -0.000000867 3 1 0.000008426 -0.000001531 -0.000000547 4 1 0.000004547 0.000006937 -0.000000308 5 1 -0.000002678 0.000007913 0.000000443 6 1 -0.000009261 -0.000001601 0.000000355 7 5 0.000013315 -0.000019528 -0.000000814 8 5 0.000024509 0.000026869 -0.000000581 9 5 -0.000032732 0.000007009 -0.000000428 10 7 -0.000001964 0.000000278 -0.000000913 11 7 -0.000011044 -0.000019009 0.000002651 12 7 0.000007378 0.000005188 0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032732 RMS 0.000010564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015091 RMS 0.000005582 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.34D-07 DEPred=-9.32D-08 R=-1.44D+00 Trust test=-1.44D+00 RLast= 8.13D-04 DXMaxT set to 2.74D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.02280 0.02285 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02288 0.02289 0.15900 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.19281 0.21992 0.22025 0.25421 0.33712 Eigenvalues --- 0.33719 0.33722 0.33727 0.42276 0.42307 Eigenvalues --- 0.43831 0.46442 0.46466 0.46660 0.49609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.24355 -0.26920 0.02565 Iteration 1 RMS(Cart)= 0.00002418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25843 0.00001 0.00005 -0.00001 0.00004 2.25847 R2 1.90806 0.00001 0.00002 -0.00001 0.00001 1.90807 R3 2.25843 0.00001 0.00005 -0.00001 0.00004 2.25847 R4 1.90806 0.00001 0.00002 -0.00001 0.00001 1.90807 R5 2.25843 0.00001 0.00005 -0.00001 0.00004 2.25847 R6 1.90805 0.00001 0.00002 -0.00001 0.00002 1.90807 R7 2.70342 0.00000 -0.00003 0.00002 0.00000 2.70342 R8 2.70340 0.00000 -0.00002 0.00001 -0.00001 2.70339 R9 2.70340 0.00000 -0.00001 0.00000 -0.00001 2.70339 R10 2.70344 -0.00002 -0.00002 -0.00003 -0.00005 2.70339 R11 2.70341 0.00000 -0.00002 0.00002 0.00001 2.70341 R12 2.70343 0.00000 -0.00002 0.00001 -0.00002 2.70342 A1 2.11943 0.00000 -0.00001 0.00000 -0.00001 2.11942 A2 2.11947 0.00000 -0.00001 -0.00001 -0.00002 2.11945 A3 2.04428 0.00001 0.00003 0.00000 0.00003 2.04432 A4 2.11947 -0.00001 -0.00002 -0.00001 -0.00003 2.11944 A5 2.11943 0.00000 -0.00002 -0.00001 -0.00002 2.11941 A6 2.04429 0.00001 0.00003 0.00002 0.00005 2.04434 A7 2.11948 -0.00001 -0.00002 -0.00003 -0.00004 2.11943 A8 2.11944 -0.00001 -0.00001 -0.00002 -0.00003 2.11940 A9 2.04427 0.00001 0.00003 0.00005 0.00008 2.04435 A10 2.06933 0.00000 0.00002 0.00001 0.00003 2.06937 A11 2.06935 0.00000 0.00001 -0.00001 0.00000 2.06934 A12 2.14450 -0.00001 -0.00003 0.00000 -0.00003 2.14447 A13 2.06932 0.00001 0.00002 0.00003 0.00005 2.06937 A14 2.06936 0.00000 0.00001 0.00000 0.00002 2.06938 A15 2.14451 -0.00001 -0.00003 -0.00004 -0.00007 2.14443 A16 2.06934 0.00001 0.00001 0.00002 0.00003 2.06937 A17 2.06933 0.00001 0.00002 0.00002 0.00003 2.06936 A18 2.14452 -0.00001 -0.00003 -0.00003 -0.00006 2.14446 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14157 0.00000 0.00000 0.00001 0.00002 3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D4 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D5 0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00001 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 -3.14156 0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00004 0.00000 0.00001 0.00002 0.00003 -0.00002 D14 -3.14156 0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D15 3.14155 0.00000 0.00001 0.00002 0.00003 3.14158 D16 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D17 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D18 3.14153 0.00000 0.00001 0.00002 0.00004 3.14157 D19 -3.14157 0.00000 0.00000 -0.00001 -0.00002 -3.14158 D20 -0.00006 0.00000 0.00001 0.00001 0.00003 -0.00003 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -3.14155 0.00000 -0.00001 -0.00002 -0.00003 -3.14158 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000088 0.000060 NO RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-3.674688D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.397059 -1.083366 0.000556 2 1 0 1.135484 -0.887118 0.001247 3 1 0 2.571933 1.207901 0.000383 4 1 0 1.135698 3.303019 -0.001447 5 1 0 -1.396859 3.499533 -0.002403 6 1 0 -2.493141 1.208122 -0.001274 7 5 0 -0.799326 2.464500 -0.001540 8 5 0 -0.799449 -0.048378 0.000079 9 5 0 1.376803 1.207941 -0.000020 10 7 0 -1.483434 1.208086 -0.000946 11 7 0 0.630677 -0.012662 0.000509 12 7 0 0.630794 2.428617 -0.001054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540136 0.000000 3 H 4.582882 2.540175 0.000000 4 H 5.065100 4.190137 2.540137 0.000000 5 H 4.582900 5.065123 4.582891 2.540170 0.000000 6 H 2.540141 4.190102 5.065074 4.190115 2.540157 7 B 3.597867 3.869992 3.597837 2.108893 1.195131 8 B 1.195132 2.108899 3.597840 3.869968 3.597856 9 B 3.597833 2.108911 1.195131 2.108906 3.597860 10 N 2.293080 3.353896 4.055368 3.353893 2.293082 11 N 2.293060 1.009705 2.293087 3.353921 4.055419 12 N 4.055394 3.353925 2.293070 1.009706 2.293085 6 7 8 9 10 6 H 0.000000 7 B 2.108908 0.000000 8 B 2.108882 2.512878 0.000000 9 B 3.869944 2.512863 2.512849 0.000000 10 N 1.009707 1.430587 1.430573 2.860237 0.000000 11 N 3.353887 2.860287 1.430573 1.430585 2.441249 12 N 3.353890 1.430570 2.860262 1.430587 2.441241 11 12 11 N 0.000000 12 N 2.441279 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 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 2.115200 -1.589616 0.000006 2 1 0 2.225644 0.948118 0.000003 3 1 0 0.319042 2.626617 0.000022 4 1 0 -1.933918 1.453389 0.000004 5 1 0 -2.434262 -1.037016 -0.000007 6 1 0 -0.291698 -2.401501 0.000004 7 5 0 -1.334752 -0.568598 -0.000003 8 5 0 1.159791 -0.871611 0.000001 9 5 0 0.174947 1.440205 0.000005 10 7 0 -0.169957 -1.399161 0.000005 11 7 0 1.296716 0.552394 -0.000009 12 7 0 -1.126750 0.846770 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689857 5.2688352 2.6344552 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7512376292 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\Project\bd316borazineopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.838532 0.000000 0.000000 -0.544852 Ang= -66.03 deg. Keep R1 ints in memory in canonical form, NReq=27367412. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -242.684599447 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0096 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 -0.000001097 0.000001330 -0.000000036 2 1 0.000000351 -0.000000860 -0.000000308 3 1 -0.000000578 -0.000001117 -0.000000142 4 1 0.000001134 0.000000083 -0.000000114 5 1 0.000001266 -0.000000707 0.000000030 6 1 -0.000000365 0.000000159 0.000000124 7 5 -0.000006833 -0.000004340 0.000000041 8 5 0.000004026 -0.000006723 -0.000000231 9 5 -0.000004612 0.000001758 -0.000000472 10 7 -0.000009627 0.000004685 -0.000000450 11 7 0.000011034 0.000010972 0.000001145 12 7 0.000005301 -0.000005241 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011034 RMS 0.000003996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008694 RMS 0.000002582 Search for a local minimum. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 3.20D-08 DEPred=-3.67D-09 R=-8.71D+00 Trust test=-8.71D+00 RLast= 2.18D-04 DXMaxT set to 1.37D-01 ITU= -1 -1 1 1 1 1 0 Eigenvalues --- 0.02238 0.02285 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.13599 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16170 Eigenvalues --- 0.17957 0.21995 0.23643 0.25419 0.33712 Eigenvalues --- 0.33719 0.33721 0.33733 0.42043 0.42916 Eigenvalues --- 0.45238 0.46448 0.46595 0.48182 0.53750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.72647 0.37001 -0.10761 0.01113 Iteration 1 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25847 0.00000 0.00001 0.00000 0.00000 2.25847 R2 1.90807 0.00000 0.00001 -0.00001 0.00000 1.90807 R3 2.25847 0.00000 0.00001 0.00000 0.00000 2.25847 R4 1.90807 0.00000 0.00001 -0.00001 0.00000 1.90807 R5 2.25847 0.00000 0.00001 -0.00001 0.00000 2.25847 R6 1.90807 0.00000 0.00001 0.00000 0.00000 1.90807 R7 2.70342 0.00000 -0.00001 0.00001 0.00000 2.70342 R8 2.70339 0.00001 0.00000 0.00001 0.00001 2.70340 R9 2.70339 0.00001 0.00000 0.00001 0.00001 2.70340 R10 2.70339 0.00001 0.00001 0.00000 0.00001 2.70340 R11 2.70341 -0.00001 -0.00001 -0.00001 -0.00001 2.70340 R12 2.70342 -0.00001 0.00000 -0.00001 -0.00001 2.70341 A1 2.11942 0.00000 0.00000 0.00001 0.00000 2.11942 A2 2.11945 0.00000 0.00000 -0.00001 -0.00001 2.11944 A3 2.04432 0.00000 0.00000 0.00001 0.00001 2.04433 A4 2.11944 0.00000 0.00000 -0.00002 -0.00002 2.11942 A5 2.11941 0.00000 0.00000 0.00001 0.00001 2.11941 A6 2.04434 0.00000 0.00000 0.00001 0.00001 2.04435 A7 2.11943 0.00000 0.00001 -0.00002 -0.00001 2.11942 A8 2.11940 0.00000 0.00000 0.00001 0.00001 2.11941 A9 2.04435 0.00000 -0.00001 0.00001 0.00000 2.04435 A10 2.06937 0.00000 0.00000 0.00001 0.00001 2.06937 A11 2.06934 0.00000 0.00001 0.00001 0.00001 2.06936 A12 2.14447 -0.00001 0.00000 -0.00002 -0.00002 2.14446 A13 2.06937 0.00000 -0.00001 0.00000 0.00000 2.06937 A14 2.06938 0.00000 0.00000 0.00000 0.00000 2.06938 A15 2.14443 0.00000 0.00001 -0.00001 0.00000 2.14443 A16 2.06937 0.00000 0.00000 0.00001 0.00001 2.06937 A17 2.06936 0.00000 0.00000 0.00000 -0.00001 2.06936 A18 2.14446 0.00000 0.00001 -0.00001 0.00000 2.14445 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14158 0.00000 0.00000 0.00001 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D14 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D15 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D16 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D17 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14157 0.00000 -0.00001 0.00002 0.00001 3.14158 D19 -3.14158 0.00000 0.00000 -0.00001 0.00000 -3.14159 D20 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14158 0.00000 0.00001 -0.00001 -0.00001 -3.14158 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000027 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-4.809258D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1951 -DE/DX = 0.0 ! ! R2 R(2,11) 1.0097 -DE/DX = 0.0 ! ! R3 R(3,9) 1.1951 -DE/DX = 0.0 ! ! R4 R(4,12) 1.0097 -DE/DX = 0.0 ! ! R5 R(5,7) 1.1951 -DE/DX = 0.0 ! ! R6 R(6,10) 1.0097 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4306 -DE/DX = 0.0 ! ! R8 R(7,12) 1.4306 -DE/DX = 0.0 ! ! R9 R(8,10) 1.4306 -DE/DX = 0.0 ! ! R10 R(8,11) 1.4306 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4306 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4306 -DE/DX = 0.0 ! ! A1 A(5,7,10) 121.4338 -DE/DX = 0.0 ! ! A2 A(5,7,12) 121.4355 -DE/DX = 0.0 ! ! A3 A(10,7,12) 117.1307 -DE/DX = 0.0 ! ! A4 A(1,8,10) 121.4349 -DE/DX = 0.0 ! ! A5 A(1,8,11) 121.433 -DE/DX = 0.0 ! ! A6 A(10,8,11) 117.1321 -DE/DX = 0.0 ! ! A7 A(3,9,11) 121.4345 -DE/DX = 0.0 ! ! A8 A(3,9,12) 121.4329 -DE/DX = 0.0 ! ! A9 A(11,9,12) 117.1326 -DE/DX = 0.0 ! ! A10 A(6,10,7) 118.5659 -DE/DX = 0.0 ! ! A11 A(6,10,8) 118.5647 -DE/DX = 0.0 ! ! A12 A(7,10,8) 122.8694 -DE/DX = 0.0 ! ! A13 A(2,11,8) 118.5664 -DE/DX = 0.0 ! ! A14 A(2,11,9) 118.5665 -DE/DX = 0.0 ! ! A15 A(8,11,9) 122.8671 -DE/DX = 0.0 ! ! A16 A(4,12,7) 118.566 -DE/DX = 0.0 ! ! A17 A(4,12,9) 118.5658 -DE/DX = 0.0 ! ! A18 A(7,12,9) 122.8682 -DE/DX = 0.0 ! ! D1 D(5,7,10,6) 0.0002 -DE/DX = 0.0 ! ! D2 D(5,7,10,8) 179.9996 -DE/DX = 0.0 ! ! D3 D(12,7,10,6) -180.0 -DE/DX = 0.0 ! ! D4 D(12,7,10,8) -0.0005 -DE/DX = 0.0 ! ! D5 D(5,7,12,4) 0.0006 -DE/DX = 0.0 ! ! D6 D(5,7,12,9) 179.9999 -DE/DX = 0.0 ! ! D7 D(10,7,12,4) -179.9993 -DE/DX = 0.0 ! ! D8 D(10,7,12,9) 0.0 -DE/DX = 0.0 ! ! D9 D(1,8,10,6) -0.0005 -DE/DX = 0.0 ! ! D10 D(1,8,10,7) 180.0001 -DE/DX = 0.0 ! ! D11 D(11,8,10,6) 179.9995 -DE/DX = 0.0 ! ! D12 D(11,8,10,7) 0.0001 -DE/DX = 0.0 ! ! D13 D(1,8,11,2) -0.0009 -DE/DX = 0.0 ! ! D14 D(1,8,11,9) -179.999 -DE/DX = 0.0 ! ! D15 D(10,8,11,2) 179.999 -DE/DX = 0.0 ! ! D16 D(10,8,11,9) 0.001 -DE/DX = 0.0 ! ! D17 D(3,9,11,2) 0.0005 -DE/DX = 0.0 ! ! D18 D(3,9,11,8) 179.9986 -DE/DX = 0.0 ! ! D19 D(12,9,11,2) -179.9995 -DE/DX = 0.0 ! ! D20 D(12,9,11,8) -0.0015 -DE/DX = 0.0 ! ! D21 D(3,9,12,4) 0.0002 -DE/DX = 0.0 ! ! D22 D(3,9,12,7) -179.9991 -DE/DX = 0.0 ! ! D23 D(11,9,12,4) -179.9998 -DE/DX = 0.0 ! ! D24 D(11,9,12,7) 0.001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.397059 -1.083366 0.000556 2 1 0 1.135484 -0.887118 0.001247 3 1 0 2.571933 1.207901 0.000383 4 1 0 1.135698 3.303019 -0.001447 5 1 0 -1.396859 3.499533 -0.002403 6 1 0 -2.493141 1.208122 -0.001274 7 5 0 -0.799326 2.464500 -0.001540 8 5 0 -0.799449 -0.048378 0.000079 9 5 0 1.376803 1.207941 -0.000020 10 7 0 -1.483434 1.208086 -0.000946 11 7 0 0.630677 -0.012662 0.000509 12 7 0 0.630794 2.428617 -0.001054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540136 0.000000 3 H 4.582882 2.540175 0.000000 4 H 5.065100 4.190137 2.540137 0.000000 5 H 4.582900 5.065123 4.582891 2.540170 0.000000 6 H 2.540141 4.190102 5.065074 4.190115 2.540157 7 B 3.597867 3.869992 3.597837 2.108893 1.195131 8 B 1.195132 2.108899 3.597840 3.869968 3.597856 9 B 3.597833 2.108911 1.195131 2.108906 3.597860 10 N 2.293080 3.353896 4.055368 3.353893 2.293082 11 N 2.293060 1.009705 2.293087 3.353921 4.055419 12 N 4.055394 3.353925 2.293070 1.009706 2.293085 6 7 8 9 10 6 H 0.000000 7 B 2.108908 0.000000 8 B 2.108882 2.512878 0.000000 9 B 3.869944 2.512863 2.512849 0.000000 10 N 1.009707 1.430587 1.430573 2.860237 0.000000 11 N 3.353887 2.860287 1.430573 1.430585 2.441249 12 N 3.353890 1.430570 2.860262 1.430587 2.441241 11 12 11 N 0.000000 12 N 2.441279 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 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 2.115200 -1.589616 0.000006 2 1 0 2.225644 0.948118 0.000003 3 1 0 0.319042 2.626617 0.000022 4 1 0 -1.933918 1.453389 0.000004 5 1 0 -2.434262 -1.037016 -0.000007 6 1 0 -0.291698 -2.401501 0.000004 7 5 0 -1.334752 -0.568598 -0.000003 8 5 0 1.159791 -0.871611 0.000001 9 5 0 0.174947 1.440205 0.000005 10 7 0 -0.169957 -1.399161 0.000005 11 7 0 1.296716 0.552394 -0.000009 12 7 0 -1.126750 0.846770 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689857 5.2688352 2.6344552 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (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 -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74680 Alpha occ. eigenvalues -- -6.74679 -0.88857 -0.83517 -0.83516 -0.55138 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43405 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31991 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08951 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28691 0.34561 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45505 0.45506 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76390 0.76392 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87419 0.88030 0.88495 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07215 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12894 1.20964 1.20965 1.24714 Alpha virt. eigenvalues -- 1.24715 1.30851 1.30852 1.31024 1.42171 Alpha virt. eigenvalues -- 1.42172 1.49848 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80269 1.80271 1.84802 1.84803 1.91405 Alpha virt. eigenvalues -- 1.93278 1.93279 1.98905 2.14875 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32504 2.33074 2.33075 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35663 2.37698 2.37699 2.44110 Alpha virt. eigenvalues -- 2.47259 2.49609 2.49610 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73529 2.90042 2.90042 Alpha virt. eigenvalues -- 2.90130 3.11334 3.14802 3.14802 3.15223 Alpha virt. eigenvalues -- 3.44211 3.44212 3.56578 3.62923 3.62924 Alpha virt. eigenvalues -- 4.02044 4.16629 4.16630 4.31307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779633 -0.003445 -0.000098 0.000008 -0.000098 -0.003446 2 H -0.003445 0.455249 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779633 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455250 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779631 -0.003445 6 H -0.003446 -0.000107 0.000008 -0.000107 -0.003445 0.455254 7 B 0.002909 0.000833 0.002909 -0.030046 0.383122 -0.030046 8 B 0.383121 -0.030045 0.002909 0.000833 0.002909 -0.030046 9 B 0.002909 -0.030045 0.383120 -0.030043 0.002909 0.000833 10 N -0.037329 0.002242 -0.000062 0.002242 -0.037328 0.356215 11 N -0.037332 0.356215 -0.037329 0.002241 -0.000062 0.002242 12 N -0.000062 0.002241 -0.037331 0.356214 -0.037328 0.002242 7 8 9 10 11 12 1 H 0.002909 0.383121 0.002909 -0.037329 -0.037332 -0.000062 2 H 0.000833 -0.030045 -0.030045 0.002242 0.356215 0.002241 3 H 0.002909 0.002909 0.383120 -0.000062 -0.037329 -0.037331 4 H -0.030046 0.000833 -0.030043 0.002242 0.002241 0.356214 5 H 0.383122 0.002909 0.002909 -0.037328 -0.000062 -0.037328 6 H -0.030046 -0.030046 0.000833 0.356215 0.002242 0.002242 7 B 3.477733 -0.009021 -0.009027 0.460198 -0.017051 0.460197 8 B -0.009021 3.477719 -0.009021 0.460198 0.460195 -0.017049 9 B -0.009027 -0.009021 3.477715 -0.017051 0.460199 0.460186 10 N 0.460198 0.460198 -0.017051 6.334851 -0.026618 -0.026626 11 N -0.017051 0.460195 0.460199 -0.026618 6.334856 -0.026617 12 N 0.460197 -0.017049 0.460186 -0.026626 -0.026617 6.334875 Mulliken charges: 1 1 H -0.086770 2 H 0.250408 3 H -0.086769 4 H 0.250407 5 H -0.086771 6 H 0.250405 7 B 0.307289 8 B 0.307299 9 B 0.307316 10 N -0.470932 11 N -0.470940 12 N -0.470942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220518 8 B 0.220529 9 B 0.220547 10 N -0.220526 11 N -0.220532 12 N -0.220535 Electronic spatial extent (au): = 476.2361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2457 YY= -33.2459 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1919 YY= 1.1918 ZZ= -2.3837 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1078 YYY= -13.4615 ZZZ= 0.0000 XYY= -5.1076 XXY= 13.4620 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8730 YYYY= -303.8680 ZZZZ= -36.6050 XXXY= 0.0002 XXXZ= 0.0000 YYYX= -0.0005 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7542 YYZZ= -61.7530 XXYZ= 0.0001 YYXZ= -0.0001 ZZXY= -0.0001 N-N= 1.977512376292D+02 E-N=-9.595046700950D+02 KE= 2.403802982754D+02 1|1| IMPERIAL COLLEGE-CHWS-104|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|BD316|03- May-2018|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||Borazine 631G opt||0,1|H,-1.3970592422,-1.08336632,0.000 5562765|H,1.1354842851,-0.8871176042,0.0012466776|H,2.5719331843,1.207 9006382,0.0003826801|H,1.135697971,3.3030187439,-0.0014466886|H,-1.396 8586928,3.4995325835,-0.0024029205|H,-2.4931407667,1.2081219363,-0.001 2737793|B,-0.7993259901,2.4645001881,-0.0015401194|B,-0.7994493643,-0. 0483776671,0.0000790704|B,1.3768026909,1.2079408602,-0.0000204846|N,-1 .483434252,1.2080862714,-0.0009464294|N,0.6306773762,-0.0126616452,0.0 005090155|N,0.6307942806,2.428617015,-0.0010542983||Version=EM64W-G09R evD.01|State=1-A|HF=-242.6845994|RMSD=3.938e-009|RMSF=3.996e-006|Dipol e=0.0000217,0.0000071,0.000009|Quadrupole=0.8860412,0.88615,-1.7721913 ,0.0000035,0.0008771,-0.0017177|PG=C01 [X(B3H6N3)]||@ SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 0 hours 2 minutes 26.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 17:57:44 2018.