Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4008. 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\BH3NH3\NH3NH3_bd316_6312.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; --------------- New BH3NH3 321G --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 H 1.22541 -1.05018 -0.45591 H 1.22541 1.05083 -0.4546 H 1.15411 -0.00103 1.16976 B 0.77601 0.0001 -0.05159 N -0.70836 0. -0.00922 H -1.26317 -0.85804 0.03152 H -1.26331 0.85794 0.03168 Add virtual bond connecting atoms B4 and H3 Dist= 2.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.2118 estimate D2E/DX2 ! ! R2 R(2,4) 1.2118 estimate D2E/DX2 ! ! R3 R(3,4) 1.2785 estimate D2E/DX2 ! ! R4 R(4,5) 1.485 estimate D2E/DX2 ! ! R5 R(5,6) 1.0226 estimate D2E/DX2 ! ! R6 R(5,7) 1.0226 estimate D2E/DX2 ! ! A1 A(1,4,2) 120.1994 estimate D2E/DX2 ! ! A2 A(1,4,3) 102.0223 estimate D2E/DX2 ! ! A3 A(1,4,5) 112.3432 estimate D2E/DX2 ! ! A4 A(2,4,3) 102.0516 estimate D2E/DX2 ! ! A5 A(2,4,5) 112.3495 estimate D2E/DX2 ! ! A6 A(3,4,5) 105.5663 estimate D2E/DX2 ! ! A7 A(4,5,6) 122.9239 estimate D2E/DX2 ! ! A8 A(4,5,7) 122.9257 estimate D2E/DX2 ! ! A9 A(6,5,7) 114.0756 estimate D2E/DX2 ! ! D1 D(1,4,5,6) 22.0963 estimate D2E/DX2 ! ! D2 D(1,4,5,7) -161.2369 estimate D2E/DX2 ! ! D3 D(2,4,5,6) 161.296 estimate D2E/DX2 ! ! D4 D(2,4,5,7) -22.0371 estimate D2E/DX2 ! ! D5 D(3,4,5,6) -88.2853 estimate D2E/DX2 ! ! D6 D(3,4,5,7) 88.3815 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.225411 -1.050184 -0.455912 2 1 0 1.225410 1.050826 -0.454597 3 1 0 1.154114 -0.001027 1.169758 4 5 0 0.776013 0.000099 -0.051586 5 7 0 -0.708360 -0.000001 -0.009216 6 1 0 -1.263171 -0.858037 0.031515 7 1 0 -1.263308 0.857936 0.031678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.101010 0.000000 3 H 1.936134 1.936493 0.000000 4 B 1.211830 1.211777 1.278532 0.000000 5 N 2.245416 2.245455 2.204266 1.484978 0.000000 6 H 2.543137 3.173814 2.805945 2.213950 1.022595 7 H 3.173703 2.543106 2.806594 2.213966 1.022593 6 7 6 H 0.000000 7 H 1.715973 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.225411 -1.050184 -0.455912 2 1 0 1.225410 1.050826 -0.454597 3 1 0 1.154114 -0.001027 1.169758 4 5 0 0.776013 0.000099 -0.051586 5 7 0 -0.708360 -0.000001 -0.009216 6 1 0 -1.263171 -0.858037 0.031515 7 1 0 -1.263308 0.857936 0.031678 --------------------------------------------------------------------- Rotational constants (GHZ): 91.3739819 21.9122759 20.2562841 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.7571332062 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.62D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5683204574 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0108 = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7563, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.38940 -6.70410 -0.89649 -0.53941 -0.53248 Alpha occ. eigenvalues -- -0.39897 -0.36786 -0.30410 -0.25801 Alpha virt. eigenvalues -- 0.05454 0.11830 0.17074 0.19658 0.22062 Alpha virt. eigenvalues -- 0.24046 0.43253 0.43483 0.51718 0.66595 Alpha virt. eigenvalues -- 0.69097 0.70004 0.76958 0.82321 0.84959 Alpha virt. eigenvalues -- 0.85933 0.95340 0.96677 1.16533 1.22099 Alpha virt. eigenvalues -- 1.36412 1.41907 1.68005 1.68961 1.71777 Alpha virt. eigenvalues -- 1.86283 2.01459 2.05112 2.09824 2.22499 Alpha virt. eigenvalues -- 2.23665 2.30605 2.43629 2.46953 2.50526 Alpha virt. eigenvalues -- 2.58949 2.62068 2.69714 2.88429 2.95780 Alpha virt. eigenvalues -- 3.10157 3.21259 3.29260 3.45078 3.62560 Alpha virt. eigenvalues -- 4.04581 Beta occ. eigenvalues -- -14.37701 -6.70406 -0.86559 -0.52674 -0.52389 Beta occ. eigenvalues -- -0.37579 -0.30791 -0.29547 Beta virt. eigenvalues -- -0.13577 0.06158 0.12169 0.18664 0.20216 Beta virt. eigenvalues -- 0.22528 0.24920 0.43658 0.44165 0.52077 Beta virt. eigenvalues -- 0.68072 0.70436 0.73859 0.77082 0.85057 Beta virt. eigenvalues -- 0.85693 0.87508 0.97401 0.97471 1.18101 Beta virt. eigenvalues -- 1.23562 1.37445 1.43941 1.69638 1.70399 Beta virt. eigenvalues -- 1.73079 1.89316 2.03587 2.07591 2.10843 Beta virt. eigenvalues -- 2.23316 2.25705 2.32806 2.45247 2.48892 Beta virt. eigenvalues -- 2.52552 2.60065 2.63913 2.71440 2.89292 Beta virt. eigenvalues -- 2.99020 3.11149 3.22036 3.30494 3.45667 Beta virt. eigenvalues -- 3.62872 4.06455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.716821 -0.015022 -0.019480 0.400937 -0.023369 -0.002716 2 H -0.015022 0.716779 -0.019465 0.401026 -0.023362 0.003245 3 H -0.019480 -0.019465 0.758887 0.301771 -0.025494 0.001257 4 B 0.400937 0.401026 0.301771 3.583486 0.360505 -0.030668 5 N -0.023369 -0.023362 -0.025494 0.360505 6.485376 0.340437 6 H -0.002716 0.003245 0.001257 -0.030668 0.340437 0.436148 7 H 0.003244 -0.002719 0.001262 -0.030662 0.340440 -0.027983 7 1 H 0.003244 2 H -0.002719 3 H 0.001262 4 B -0.030662 5 N 0.340440 6 H -0.027983 7 H 0.436133 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.068629 0.006769 -0.026079 0.014794 -0.003715 0.000428 2 H 0.006769 0.068271 -0.026007 0.014741 -0.003690 -0.000023 3 H -0.026079 -0.026007 0.380480 0.044026 -0.040328 -0.000347 4 B 0.014794 0.014741 0.044026 -0.038151 -0.067156 0.001609 5 N -0.003715 -0.003690 -0.040328 -0.067156 0.739635 -0.002725 6 H 0.000428 -0.000023 -0.000347 0.001609 -0.002725 -0.022203 7 H -0.000023 0.000428 -0.000347 0.001609 -0.002724 0.001532 7 1 H -0.000023 2 H 0.000428 3 H -0.000347 4 B 0.001609 5 N -0.002724 6 H 0.001532 7 H -0.022207 Mulliken charges and spin densities: 1 2 1 H -0.060416 0.060804 2 H -0.060482 0.060488 3 H 0.001262 0.331399 4 B 0.013605 -0.028528 5 N -0.454533 0.619297 6 H 0.280280 -0.021728 7 H 0.280285 -0.021731 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 4 B -0.106031 0.424162 5 N 0.106031 0.575838 Electronic spatial extent (au): = 101.8667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2331 Y= -0.0008 Z= 0.4327 Tot= 3.2619 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4717 YY= -13.9196 ZZ= -15.8244 XY= -0.0011 XZ= 0.3460 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9335 YY= 0.4856 ZZ= -1.4192 XY= -0.0011 XZ= 0.3460 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.7757 YYY= -0.0018 ZZZ= 0.5247 XYY= -6.8698 XXY= -0.0011 XXZ= 0.8537 XZZ= -2.7519 YZZ= -0.0003 YYZ= 0.3488 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -85.2185 YYYY= -32.5985 ZZZZ= -27.1132 XXXY= -0.0029 XXXZ= 0.6829 YYYX= -0.0012 YYYZ= 0.0008 ZZZX= 0.7145 ZZZY= -0.0006 XXYY= -18.0489 XXZZ= -19.9456 YYZZ= -10.5343 XXYZ= 0.0002 YYXZ= 0.0090 ZZXY= -0.0008 N-N= 3.575713320617D+01 E-N=-2.625162254011D+02 KE= 8.168226961169D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.02515 112.43083 40.11811 37.50289 2 H(1) 0.02503 111.86443 39.91601 37.31396 3 H(1) 0.13621 608.86326 217.25754 203.09492 4 B(11) -0.02921 -41.90467 -14.95263 -13.97789 5 N(14) 0.09470 30.59809 10.91816 10.20642 6 H(1) -0.00995 -44.49170 -15.87574 -14.84083 7 H(1) -0.00995 -44.49659 -15.87749 -14.84247 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003013 0.010646 -0.007633 2 Atom -0.003016 0.010639 -0.007623 3 Atom -0.003579 -0.013300 0.016879 4 Atom -0.019496 -0.057038 0.076535 5 Atom -0.658072 -0.671972 1.330044 6 Atom -0.022631 0.037716 -0.015086 7 Atom -0.022616 0.037697 -0.015081 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.010023 -0.002068 0.001807 2 Atom 0.010014 -0.002056 -0.001794 3 Atom -0.000014 0.013211 -0.000044 4 Atom -0.000006 -0.001941 -0.000008 5 Atom -0.000021 0.149750 -0.000181 6 Atom 0.064221 0.001922 -0.004945 7 Atom -0.064237 0.001908 0.004955 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0091 -4.860 -1.734 -1.621 0.7155 0.3055 0.6283 1 H(1) Bbb -0.0071 -3.795 -1.354 -1.266 -0.5183 -0.3709 0.7706 Bcc 0.0162 8.655 3.088 2.887 -0.4685 0.8770 0.1070 Baa -0.0091 -4.854 -1.732 -1.619 0.7168 -0.3068 0.6262 2 H(1) Bbb -0.0071 -3.792 -1.353 -1.265 -0.5166 0.3696 0.7724 Bcc 0.0162 8.646 3.085 2.884 0.4684 0.8771 -0.1064 Baa -0.0133 -7.096 -2.532 -2.367 -0.0013 1.0000 0.0020 3 H(1) Bbb -0.0101 -5.367 -1.915 -1.790 0.8978 0.0021 -0.4403 Bcc 0.0234 12.463 4.447 4.157 0.4403 -0.0013 0.8978 Baa -0.0570 -9.766 -3.485 -3.258 0.0002 1.0000 0.0001 4 B(11) Bbb -0.0195 -3.345 -1.194 -1.116 0.9998 -0.0002 0.0202 Bcc 0.0766 13.111 4.678 4.373 -0.0202 -0.0001 0.9998 Baa -0.6720 -25.916 -9.248 -8.645 0.0028 1.0000 -0.0001 5 N(14) Bbb -0.6693 -25.813 -9.211 -8.610 0.9972 -0.0028 -0.0747 Bcc 1.3413 51.729 18.458 17.255 0.0747 -0.0001 0.9972 Baa -0.0638 -34.035 -12.144 -11.353 0.8399 -0.5357 -0.0875 6 H(1) Bbb -0.0148 -7.905 -2.821 -2.637 0.0919 -0.0186 0.9956 Bcc 0.0786 41.940 14.965 13.990 0.5349 0.8442 -0.0336 Baa -0.0638 -34.039 -12.146 -11.354 0.8398 0.5358 -0.0874 7 H(1) Bbb -0.0148 -7.904 -2.820 -2.636 0.0918 0.0184 0.9956 Bcc 0.0786 41.943 14.966 13.991 -0.5351 0.8441 0.0337 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000631418 0.000040667 0.000624227 2 1 -0.000633046 -0.000043474 0.000619849 3 1 -0.001309493 -0.000003670 -0.000604326 4 5 -0.006299121 0.000007065 -0.001150427 5 7 0.002385736 -0.000001736 0.000468208 6 1 0.003243473 0.007550041 0.000021774 7 1 0.003243869 -0.007548893 0.000020695 ------------------------------------------------------------------- Cartesian Forces: Max 0.007550041 RMS 0.002972916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008854939 RMS 0.003256585 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01097 0.01104 0.06446 0.08369 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19718 Eigenvalues --- 0.23822 0.23825 0.34006 0.43927 0.43927 RFO step: Lambda=-6.35124899D-04 EMin= 1.09699032D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01502109 RMS(Int)= 0.00012938 Iteration 2 RMS(Cart)= 0.00012238 RMS(Int)= 0.00003570 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29003 -0.00048 0.00000 -0.00200 -0.00200 2.28803 R2 2.28993 -0.00048 0.00000 -0.00200 -0.00200 2.28792 R3 2.41607 -0.00096 0.00000 -0.00488 -0.00488 2.41120 R4 2.80620 -0.00885 0.00000 -0.02599 -0.02599 2.78021 R5 1.93242 -0.00809 0.00000 -0.01840 -0.01840 1.91402 R6 1.93242 -0.00809 0.00000 -0.01840 -0.01840 1.91402 A1 2.09787 0.00099 0.00000 0.01006 0.01003 2.10790 A2 1.78063 0.00059 0.00000 0.00041 0.00038 1.78100 A3 1.96076 -0.00022 0.00000 0.00014 0.00011 1.96087 A4 1.78114 0.00059 0.00000 0.00048 0.00044 1.78158 A5 1.96087 -0.00022 0.00000 0.00015 0.00012 1.96099 A6 1.84248 -0.00204 0.00000 -0.01572 -0.01575 1.82673 A7 2.14543 0.00088 0.00000 0.00514 0.00506 2.15049 A8 2.14546 0.00089 0.00000 0.00515 0.00507 2.15052 A9 1.99100 -0.00178 0.00000 -0.01146 -0.01154 1.97945 D1 0.38565 -0.00036 0.00000 0.00518 0.00518 0.39084 D2 -2.81412 -0.00067 0.00000 -0.02110 -0.02109 -2.83520 D3 2.81515 0.00067 0.00000 0.02106 0.02105 2.83620 D4 -0.38462 0.00036 0.00000 -0.00522 -0.00522 -0.38984 D5 -1.54087 0.00016 0.00000 0.01316 0.01315 -1.52771 D6 1.54255 -0.00015 0.00000 -0.01312 -0.01312 1.52943 Item Value Threshold Converged? Maximum Force 0.008855 0.000015 NO RMS Force 0.003257 0.000010 NO Maximum Displacement 0.040880 0.000060 NO RMS Displacement 0.015097 0.000040 NO Predicted change in Energy=-3.185421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.221219 -1.052276 -0.454730 2 1 0 1.221214 1.052923 -0.453443 3 1 0 1.132481 -0.001044 1.165693 4 5 0 0.772464 0.000112 -0.058414 5 7 0 -0.698093 0.000002 -0.014125 6 1 0 -1.251513 -0.846676 0.038245 7 1 0 -1.251664 0.846571 0.038414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.105200 0.000000 3 H 1.933581 1.933991 0.000000 4 B 1.210772 1.210716 1.275952 0.000000 5 N 2.232752 2.232796 2.177837 1.471224 0.000000 6 H 2.529763 3.156677 2.769415 2.196105 1.012858 7 H 3.156575 2.529748 2.770082 2.196125 1.012857 6 7 6 H 0.000000 7 H 1.693248 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.219975 -1.052272 -0.447220 2 1 0 1.219970 1.052927 -0.445877 3 1 0 1.125660 -0.001082 1.172916 4 5 0 0.769861 0.000107 -0.052424 5 7 0 -0.700840 0.000000 -0.013200 6 1 0 -1.254440 -0.846679 0.037242 7 1 0 -1.254587 0.846569 0.037456 --------------------------------------------------------------------- Rotational constants (GHZ): 91.9738302 22.2945623 20.6028916 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0232335366 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.39D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000013 0.001706 0.000001 Ang= -0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 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 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5686632435 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7562, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000223534 0.000032016 0.000354696 2 1 0.000221979 -0.000034313 0.000351870 3 1 0.000060849 -0.000004129 0.000797426 4 5 -0.001686270 0.000006689 -0.001866759 5 7 0.002034037 -0.000000049 0.000059581 6 1 -0.000426868 -0.000099314 0.000151824 7 1 -0.000427261 0.000099099 0.000151362 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034037 RMS 0.000752465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168497 RMS 0.000413345 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.43D-04 DEPred=-3.19D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 5.0454D-01 1.6984D-01 Trust test= 1.08D+00 RLast= 5.66D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01095 0.01097 0.06070 0.08463 0.15406 Eigenvalues --- 0.16000 0.16000 0.16000 0.16224 0.19935 Eigenvalues --- 0.23811 0.23824 0.31880 0.43927 0.47496 RFO step: Lambda=-2.40147401D-05 EMin= 1.09491216D-02 Quartic linear search produced a step of 0.07132. Iteration 1 RMS(Cart)= 0.00439414 RMS(Int)= 0.00002499 Iteration 2 RMS(Cart)= 0.00002199 RMS(Int)= 0.00001596 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28803 -0.00006 -0.00014 -0.00020 -0.00035 2.28768 R2 2.28792 -0.00006 -0.00014 -0.00021 -0.00035 2.28757 R3 2.41120 0.00078 -0.00035 0.00443 0.00408 2.41528 R4 2.78021 -0.00117 -0.00185 -0.00277 -0.00462 2.77559 R5 1.91402 0.00032 -0.00131 0.00143 0.00012 1.91414 R6 1.91402 0.00032 -0.00131 0.00143 0.00012 1.91414 A1 2.10790 -0.00016 0.00072 0.00112 0.00179 2.10970 A2 1.78100 -0.00017 0.00003 -0.00341 -0.00338 1.77762 A3 1.96087 0.00040 0.00001 0.00373 0.00371 1.96458 A4 1.78158 -0.00017 0.00003 -0.00335 -0.00332 1.77826 A5 1.96099 0.00040 0.00001 0.00373 0.00371 1.96470 A6 1.82673 -0.00056 -0.00112 -0.00520 -0.00632 1.82041 A7 2.15049 0.00019 0.00036 0.00088 0.00122 2.15170 A8 2.15052 0.00019 0.00036 0.00088 0.00122 2.15174 A9 1.97945 -0.00039 -0.00082 -0.00240 -0.00325 1.97621 D1 0.39084 -0.00026 0.00037 -0.00008 0.00027 0.39111 D2 -2.83520 -0.00039 -0.00150 -0.01012 -0.01163 -2.84684 D3 2.83620 0.00039 0.00150 0.01012 0.01164 2.84783 D4 -0.38984 0.00026 -0.00037 0.00009 -0.00027 -0.39011 D5 -1.52771 0.00006 0.00094 0.00505 0.00599 -1.52173 D6 1.52943 -0.00006 -0.00094 -0.00498 -0.00592 1.52351 Item Value Threshold Converged? Maximum Force 0.001168 0.000015 NO RMS Force 0.000413 0.000010 NO Maximum Displacement 0.011908 0.000060 NO RMS Displacement 0.004396 0.000040 NO Predicted change in Energy=-1.398920D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.223720 -1.052648 -0.453830 2 1 0 1.223708 1.053303 -0.452559 3 1 0 1.126180 -0.001066 1.164575 4 5 0 0.771314 0.000123 -0.063283 5 7 0 -0.696726 0.000006 -0.016684 6 1 0 -1.250962 -0.845826 0.041634 7 1 0 -1.251125 0.845720 0.041786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.105951 0.000000 3 H 1.932505 1.932959 0.000000 4 B 1.210589 1.210530 1.278110 0.000000 5 N 2.233225 2.233268 2.172178 1.468780 0.000000 6 H 2.532254 3.158307 2.761415 2.194592 1.012921 7 H 3.158211 2.532245 2.762115 2.194615 1.012921 6 7 6 H 0.000000 7 H 1.691545 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.223112 -1.052632 -0.441934 2 1 0 1.223097 1.053319 -0.440533 3 1 0 1.116869 -0.001150 1.175988 4 5 0 0.768614 0.000116 -0.053761 5 7 0 -0.699656 0.000001 -0.015060 6 1 0 -1.254199 -0.845833 0.040223 7 1 0 -1.254359 0.845712 0.040479 --------------------------------------------------------------------- Rotational constants (GHZ): 91.9956313 22.3438531 20.6460878 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0473204278 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.37D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000827 -0.000001 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5686828433 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7562, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000143688 0.000098524 0.000171917 2 1 0.000142495 -0.000100274 0.000169888 3 1 0.000131294 -0.000003417 0.000658083 4 5 -0.000515116 0.000005429 -0.001189815 5 7 0.000479342 -0.000000062 0.000045322 6 1 -0.000190734 -0.000207405 0.000072747 7 1 -0.000190971 0.000207206 0.000071858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189815 RMS 0.000355338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668830 RMS 0.000214937 Search for a local minimum. Step number 3 out of a maximum of 31 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 DE= -1.96D-05 DEPred=-1.40D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6180D-02 Trust test= 1.40D+00 RLast= 2.21D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01026 0.01097 0.04248 0.08491 0.13625 Eigenvalues --- 0.16000 0.16000 0.16023 0.16369 0.18730 Eigenvalues --- 0.23792 0.23823 0.35541 0.43927 0.47950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.14316590D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74692 -0.74692 Iteration 1 RMS(Cart)= 0.00387908 RMS(Int)= 0.00002910 Iteration 2 RMS(Cart)= 0.00001902 RMS(Int)= 0.00002389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28768 -0.00009 -0.00026 -0.00049 -0.00075 2.28694 R2 2.28757 -0.00009 -0.00026 -0.00049 -0.00075 2.28682 R3 2.41528 0.00067 0.00305 0.00320 0.00624 2.42152 R4 2.77559 -0.00009 -0.00345 0.00138 -0.00207 2.77352 R5 1.91414 0.00028 0.00009 0.00039 0.00048 1.91462 R6 1.91414 0.00028 0.00009 0.00039 0.00048 1.91462 A1 2.10970 -0.00018 0.00134 -0.00079 0.00049 2.11019 A2 1.77762 -0.00011 -0.00252 -0.00082 -0.00333 1.77429 A3 1.96458 0.00025 0.00277 0.00125 0.00398 1.96856 A4 1.77826 -0.00011 -0.00248 -0.00078 -0.00325 1.77501 A5 1.96470 0.00025 0.00277 0.00126 0.00399 1.96869 A6 1.82041 -0.00024 -0.00472 -0.00081 -0.00552 1.81489 A7 2.15170 0.00003 0.00091 -0.00043 0.00046 2.15216 A8 2.15174 0.00003 0.00091 -0.00042 0.00046 2.15221 A9 1.97621 -0.00006 -0.00243 0.00072 -0.00173 1.97447 D1 0.39111 -0.00012 0.00020 0.00006 0.00024 0.39135 D2 -2.84684 -0.00018 -0.00869 -0.00169 -0.01040 -2.85723 D3 2.84783 0.00018 0.00869 0.00173 0.01045 2.85828 D4 -0.39011 0.00012 -0.00020 -0.00001 -0.00019 -0.39030 D5 -1.52173 0.00003 0.00447 0.00092 0.00539 -1.51634 D6 1.52351 -0.00003 -0.00442 -0.00083 -0.00525 1.51827 Item Value Threshold Converged? Maximum Force 0.000669 0.000015 NO RMS Force 0.000215 0.000010 NO Maximum Displacement 0.009231 0.000060 NO RMS Displacement 0.003878 0.000040 NO Predicted change in Energy=-6.408256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.226629 -1.052441 -0.453259 2 1 0 1.226609 1.053113 -0.451999 3 1 0 1.121295 -0.001105 1.164454 4 5 0 0.770344 0.000138 -0.067964 5 7 0 -0.696523 0.000012 -0.019057 6 1 0 -1.251032 -0.845552 0.044682 7 1 0 -1.251214 0.845448 0.044782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.105554 0.000000 3 H 1.932200 1.932715 0.000000 4 B 1.210194 1.210131 1.281414 0.000000 5 N 2.234883 2.234927 2.169138 1.467682 0.000000 6 H 2.535657 3.160748 2.755888 2.194047 1.013174 7 H 3.160654 2.535651 2.756649 2.194073 1.013173 6 7 6 H 0.000000 7 H 1.691000 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.226925 -1.052402 -0.437344 2 1 0 1.226900 1.053151 -0.435822 3 1 0 1.110085 -0.001268 1.179709 4 5 0 0.767912 0.000130 -0.055174 5 7 0 -0.699266 0.000001 -0.016706 6 1 0 -1.254216 -0.845569 0.042980 7 1 0 -1.254396 0.845431 0.043290 --------------------------------------------------------------------- Rotational constants (GHZ): 91.9758852 22.3566048 20.6609635 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0517194528 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.36D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000719 -0.000001 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5686898548 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7562, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000018675 0.000053181 -0.000005036 2 1 0.000017747 -0.000054581 -0.000006274 3 1 0.000026188 -0.000002517 0.000199770 4 5 0.000122867 0.000004186 -0.000226968 5 7 -0.000285070 -0.000000224 0.000046574 6 1 0.000049874 -0.000093506 -0.000003396 7 1 0.000049720 0.000093461 -0.000004671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285070 RMS 0.000102276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199465 RMS 0.000074040 Search for a local minimum. Step number 4 out of a maximum of 31 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 DE= -7.01D-06 DEPred=-6.41D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0468D-02 Trust test= 1.09D+00 RLast= 2.02D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01027 0.01097 0.04109 0.08511 0.12992 Eigenvalues --- 0.16000 0.16000 0.16015 0.16427 0.18124 Eigenvalues --- 0.23805 0.23823 0.34092 0.43927 0.46261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.52870233D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41884 -0.72514 0.30630 Iteration 1 RMS(Cart)= 0.00057333 RMS(Int)= 0.00000720 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28694 -0.00004 -0.00021 -0.00004 -0.00025 2.28669 R2 2.28682 -0.00004 -0.00021 -0.00005 -0.00026 2.28656 R3 2.42152 0.00020 0.00136 0.00026 0.00162 2.42314 R4 2.77352 0.00019 0.00055 -0.00013 0.00042 2.77393 R5 1.91462 0.00005 0.00016 -0.00006 0.00010 1.91472 R6 1.91462 0.00005 0.00016 -0.00006 0.00010 1.91472 A1 2.11019 -0.00006 -0.00034 -0.00007 -0.00040 2.10979 A2 1.77429 0.00001 -0.00036 0.00026 -0.00010 1.77419 A3 1.96856 0.00004 0.00053 0.00002 0.00057 1.96913 A4 1.77501 0.00001 -0.00034 0.00030 -0.00005 1.77496 A5 1.96869 0.00004 0.00053 0.00003 0.00057 1.96926 A6 1.81489 -0.00006 -0.00038 -0.00057 -0.00095 1.81394 A7 2.15216 -0.00006 -0.00018 -0.00027 -0.00044 2.15172 A8 2.15221 -0.00006 -0.00018 -0.00026 -0.00044 2.15177 A9 1.97447 0.00012 0.00027 0.00055 0.00083 1.97530 D1 0.39135 0.00000 0.00002 -0.00008 -0.00006 0.39129 D2 -2.85723 0.00000 -0.00079 0.00019 -0.00060 -2.85783 D3 2.85828 0.00000 0.00081 -0.00014 0.00067 2.85894 D4 -0.39030 0.00000 0.00000 0.00013 0.00013 -0.39018 D5 -1.51634 0.00000 0.00042 -0.00009 0.00034 -1.51600 D6 1.51827 0.00000 -0.00038 0.00018 -0.00021 1.51806 Item Value Threshold Converged? Maximum Force 0.000199 0.000015 NO RMS Force 0.000074 0.000010 NO Maximum Displacement 0.001195 0.000060 NO RMS Displacement 0.000573 0.000040 NO Predicted change in Energy=-2.896853D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.227037 -1.052198 -0.453475 2 1 0 1.227015 1.052886 -0.452210 3 1 0 1.120662 -0.001135 1.164944 4 5 0 0.770269 0.000147 -0.068525 5 7 0 -0.696804 0.000014 -0.019160 6 1 0 -1.250939 -0.845826 0.045010 7 1 0 -1.251132 0.845724 0.045055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.105084 0.000000 3 H 1.932700 1.933251 0.000000 4 B 1.210063 1.209996 1.282273 0.000000 5 N 2.235384 2.235431 2.169167 1.467903 0.000000 6 H 2.536029 3.161106 2.755403 2.194047 1.013227 7 H 3.161006 2.536021 2.756217 2.194074 1.013226 6 7 6 H 0.000000 7 H 1.691550 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.227576 -1.052140 -0.437087 2 1 0 1.227548 1.052943 -0.435459 3 1 0 1.109226 -0.001357 1.180682 4 5 0 0.767972 0.000139 -0.055347 5 7 0 -0.699425 0.000001 -0.016842 6 1 0 -1.254021 -0.845849 0.043079 7 1 0 -1.254213 0.845701 0.043414 --------------------------------------------------------------------- Rotational constants (GHZ): 91.9434290 22.3502074 20.6572390 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0475402797 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.37D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000100 -0.000001 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5686902696 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7562, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001247 0.000008772 -0.000013360 2 1 -0.000002204 -0.000010307 -0.000014572 3 1 -0.000025296 -0.000002431 0.000020089 4 5 0.000060028 0.000004250 -0.000009150 5 7 -0.000087172 -0.000000241 0.000017388 6 1 0.000028026 -0.000004004 0.000000469 7 1 0.000027864 0.000003961 -0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087172 RMS 0.000026575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050297 RMS 0.000018309 Search for a local minimum. Step number 5 out of a maximum of 31 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= -4.15D-07 DEPred=-2.90D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 2.59D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01017 0.01097 0.04236 0.08501 0.09901 Eigenvalues --- 0.14623 0.16000 0.16000 0.16466 0.19016 Eigenvalues --- 0.23785 0.23824 0.32172 0.43927 0.49257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.99722852D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.55526 -0.72958 0.29719 -0.12288 Iteration 1 RMS(Cart)= 0.00031260 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28669 0.00000 -0.00005 0.00000 -0.00005 2.28664 R2 2.28656 -0.00001 -0.00005 0.00000 -0.00005 2.28651 R3 2.42314 0.00001 0.00032 -0.00007 0.00025 2.42339 R4 2.77393 0.00003 0.00003 0.00010 0.00013 2.77406 R5 1.91472 -0.00001 -0.00001 -0.00002 -0.00003 1.91469 R6 1.91472 -0.00001 -0.00001 -0.00002 -0.00003 1.91469 A1 2.10979 -0.00001 -0.00009 -0.00005 -0.00014 2.10965 A2 1.77419 0.00002 0.00011 0.00010 0.00021 1.77440 A3 1.96913 0.00000 0.00008 0.00002 0.00009 1.96922 A4 1.77496 0.00003 0.00013 0.00014 0.00027 1.77523 A5 1.96926 0.00000 0.00008 0.00002 0.00010 1.96936 A6 1.81394 -0.00005 -0.00034 -0.00024 -0.00058 1.81336 A7 2.15172 -0.00002 -0.00017 -0.00001 -0.00019 2.15153 A8 2.15177 -0.00002 -0.00017 -0.00001 -0.00018 2.15159 A9 1.97530 0.00003 0.00036 -0.00002 0.00033 1.97563 D1 0.39129 0.00000 -0.00004 0.00030 0.00026 0.39155 D2 -2.85783 0.00000 0.00005 -0.00022 -0.00017 -2.85800 D3 2.85894 0.00000 -0.00002 0.00028 0.00026 2.85920 D4 -0.39018 0.00000 0.00007 -0.00025 -0.00018 -0.39035 D5 -1.51600 0.00000 -0.00002 0.00031 0.00029 -1.51571 D6 1.51806 0.00000 0.00007 -0.00021 -0.00014 1.51792 Item Value Threshold Converged? Maximum Force 0.000050 0.000015 NO RMS Force 0.000018 0.000010 NO Maximum Displacement 0.001054 0.000060 NO RMS Displacement 0.000313 0.000040 NO Predicted change in Energy=-2.881688D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.227149 -1.052124 -0.453640 2 1 0 1.227125 1.052831 -0.452367 3 1 0 1.120105 -0.001169 1.165105 4 5 0 0.770312 0.000158 -0.068672 5 7 0 -0.696824 0.000017 -0.019204 6 1 0 -1.250775 -0.845904 0.045220 7 1 0 -1.250982 0.845804 0.045197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.104955 0.000000 3 H 1.932950 1.933542 0.000000 4 B 1.210039 1.209967 1.282405 0.000000 5 N 2.235488 2.235537 2.168829 1.467970 0.000000 6 H 2.536039 3.161135 2.754776 2.193988 1.013210 7 H 3.161028 2.536029 2.755650 2.194018 1.013209 6 7 6 H 0.000000 7 H 1.691708 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.227750 -1.052046 -0.437077 2 1 0 1.227719 1.052908 -0.435326 3 1 0 1.108490 -0.001459 1.181052 4 5 0 0.768022 0.000149 -0.055330 5 7 0 -0.699446 0.000001 -0.016939 6 1 0 -1.253869 -0.845933 0.043109 7 1 0 -1.254074 0.845775 0.043469 --------------------------------------------------------------------- Rotational constants (GHZ): 91.9304278 22.3497163 20.6574837 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0471290146 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.37D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 0.000065 -0.000001 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5686903144 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7562, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002860 0.000001980 -0.000007660 2 1 -0.000003880 -0.000003655 -0.000008970 3 1 -0.000018807 -0.000002576 -0.000008092 4 5 0.000039280 0.000004537 0.000017528 5 7 -0.000010115 -0.000000229 0.000001558 6 1 -0.000001712 0.000001658 0.000003517 7 1 -0.000001905 -0.000001715 0.000002119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039280 RMS 0.000011149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025871 RMS 0.000008524 Search for a local minimum. Step number 6 out of a maximum of 31 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= -4.48D-08 DEPred=-2.88D-08 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.03D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00937 0.01095 0.04235 0.06299 0.08620 Eigenvalues --- 0.13983 0.16000 0.16000 0.16817 0.20548 Eigenvalues --- 0.23803 0.23826 0.32627 0.43927 0.47593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.32141 -1.88598 0.72204 -0.27237 0.11491 Iteration 1 RMS(Cart)= 0.00025425 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28664 0.00000 0.00000 -0.00002 -0.00002 2.28663 R2 2.28651 0.00000 -0.00001 -0.00003 -0.00003 2.28647 R3 2.42339 -0.00001 -0.00007 0.00001 -0.00007 2.42333 R4 2.77406 0.00001 0.00014 0.00001 0.00014 2.77420 R5 1.91469 0.00000 -0.00004 0.00004 0.00000 1.91469 R6 1.91469 0.00000 -0.00004 0.00004 0.00000 1.91469 A1 2.10965 0.00000 -0.00009 -0.00001 -0.00009 2.10956 A2 1.77440 0.00001 0.00020 0.00005 0.00025 1.77465 A3 1.96922 0.00000 0.00000 -0.00003 -0.00002 1.96919 A4 1.77523 0.00002 0.00025 0.00009 0.00034 1.77557 A5 1.96936 0.00000 0.00001 -0.00002 -0.00001 1.96935 A6 1.81336 -0.00003 -0.00038 -0.00007 -0.00045 1.81291 A7 2.15153 0.00000 -0.00007 0.00002 -0.00004 2.15149 A8 2.15159 0.00000 -0.00007 0.00003 -0.00004 2.15155 A9 1.97563 0.00000 0.00008 -0.00005 0.00003 1.97566 D1 0.39155 0.00000 0.00038 0.00006 0.00045 0.39200 D2 -2.85800 0.00000 -0.00019 0.00007 -0.00012 -2.85812 D3 2.85920 0.00000 0.00027 -0.00001 0.00026 2.85946 D4 -0.39035 0.00000 -0.00030 -0.00001 -0.00031 -0.39067 D5 -1.51571 0.00000 0.00036 0.00005 0.00041 -1.51530 D6 1.51792 0.00000 -0.00022 0.00006 -0.00016 1.51776 Item Value Threshold Converged? Maximum Force 0.000026 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.000893 0.000060 NO RMS Displacement 0.000254 0.000040 NO Predicted change in Energy=-7.079617D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.227240 -1.052069 -0.453784 2 1 0 1.227215 1.052806 -0.452499 3 1 0 1.119633 -0.001226 1.165185 4 5 0 0.770422 0.000175 -0.068721 5 7 0 -0.696791 0.000022 -0.019276 6 1 0 -1.250690 -0.845911 0.045434 7 1 0 -1.250920 0.845815 0.045301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.104876 0.000000 3 H 1.933109 1.933769 0.000000 4 B 1.210030 1.209950 1.282370 0.000000 5 N 2.235528 2.235583 2.168489 1.468046 0.000000 6 H 2.536111 3.161183 2.754227 2.194035 1.013211 7 H 3.161063 2.536099 2.755202 2.194067 1.013210 6 7 6 H 0.000000 7 H 1.691726 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.227848 -1.051956 -0.437161 2 1 0 1.227812 1.052918 -0.435208 3 1 0 1.107866 -0.001627 1.181272 4 5 0 0.768099 0.000166 -0.055268 5 7 0 -0.699449 0.000002 -0.017042 6 1 0 -1.253827 -0.845951 0.043163 7 1 0 -1.254055 0.845775 0.043565 --------------------------------------------------------------------- Rotational constants (GHZ): 91.9246365 22.3489643 20.6573647 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0467360904 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.37D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 0.000054 -0.000001 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5686903299 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7562, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000972 -0.000000731 -0.000001114 2 1 -0.000002098 -0.000001144 -0.000002575 3 1 -0.000004210 -0.000002874 -0.000003184 4 5 0.000006449 0.000005057 0.000004893 5 7 0.000012847 -0.000000230 -0.000000943 6 1 -0.000005901 0.000001570 0.000002235 7 1 -0.000006115 -0.000001648 0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012847 RMS 0.000004316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007570 RMS 0.000002962 Search for a local minimum. Step number 7 out of a maximum of 31 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= -1.54D-08 DEPred=-7.08D-09 R= 2.18D+00 Trust test= 2.18D+00 RLast= 9.95D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00830 0.01093 0.03750 0.05683 0.08875 Eigenvalues --- 0.13461 0.16000 0.16000 0.16998 0.17546 Eigenvalues --- 0.23788 0.23826 0.31952 0.43927 0.47992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.44304 -0.62227 0.17688 0.00655 -0.00420 Iteration 1 RMS(Cart)= 0.00007617 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28663 0.00000 0.00000 0.00000 0.00000 2.28663 R2 2.28647 0.00000 -0.00001 -0.00001 -0.00001 2.28646 R3 2.42333 0.00000 -0.00005 0.00002 -0.00004 2.42329 R4 2.77420 0.00000 0.00003 -0.00001 0.00003 2.77423 R5 1.91469 0.00000 0.00001 0.00000 0.00001 1.91470 R6 1.91469 0.00000 0.00001 0.00000 0.00001 1.91470 A1 2.10956 0.00000 -0.00001 0.00000 -0.00001 2.10954 A2 1.77465 0.00000 0.00006 -0.00001 0.00005 1.77470 A3 1.96919 0.00000 -0.00001 -0.00001 -0.00002 1.96917 A4 1.77557 0.00001 0.00009 0.00003 0.00012 1.77569 A5 1.96935 0.00000 -0.00001 0.00000 -0.00001 1.96935 A6 1.81291 -0.00001 -0.00011 -0.00001 -0.00012 1.81279 A7 2.15149 0.00000 0.00002 0.00001 0.00002 2.15151 A8 2.15155 0.00000 0.00002 0.00001 0.00003 2.15158 A9 1.97566 -0.00001 -0.00006 -0.00001 -0.00007 1.97560 D1 0.39200 0.00000 0.00015 0.00002 0.00017 0.39218 D2 -2.85812 0.00000 -0.00006 0.00006 -0.00001 -2.85813 D3 2.85946 0.00000 0.00011 0.00000 0.00012 2.85958 D4 -0.39067 0.00000 -0.00011 0.00004 -0.00006 -0.39073 D5 -1.51530 0.00000 0.00015 0.00004 0.00019 -1.51511 D6 1.51776 0.00000 -0.00007 0.00008 0.00001 1.51777 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000237 0.000060 NO RMS Displacement 0.000076 0.000040 NO Predicted change in Energy=-1.065783D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.227266 -1.052050 -0.453825 2 1 0 1.227239 1.052811 -0.452530 3 1 0 1.119507 -0.001271 1.165202 4 5 0 0.770462 0.000189 -0.068731 5 7 0 -0.696764 0.000027 -0.019301 6 1 0 -1.250677 -0.845895 0.045523 7 1 0 -1.250925 0.845801 0.045302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.104861 0.000000 3 H 1.933131 1.933844 0.000000 4 B 1.210030 1.209943 1.282351 0.000000 5 N 2.235524 2.235583 2.168385 1.468059 0.000000 6 H 2.536149 3.161204 2.754060 2.194064 1.013215 7 H 3.161075 2.536136 2.755114 2.194099 1.013214 6 7 6 H 0.000000 7 H 1.691697 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.227866 -1.051910 -0.437237 2 1 0 1.227828 1.052950 -0.435124 3 1 0 1.107693 -0.001760 1.181325 4 5 0 0.768122 0.000180 -0.055248 5 7 0 -0.699441 0.000002 -0.017072 6 1 0 -1.253834 -0.845944 0.043173 7 1 0 -1.254081 0.845753 0.043608 --------------------------------------------------------------------- Rotational constants (GHZ): 91.9240522 22.3488433 20.6574272 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0466888339 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.37D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000015 -0.000001 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5686903313 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7562, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000368 -0.000001159 0.000000588 2 1 -0.000000849 -0.000000878 -0.000000982 3 1 0.000000710 -0.000003106 0.000000263 4 5 -0.000000553 0.000005478 -0.000000688 5 7 0.000001852 -0.000000258 0.000000282 6 1 -0.000000648 0.000000237 0.000001107 7 1 -0.000000880 -0.000000314 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005478 RMS 0.000001570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002092 RMS 0.000000976 Search for a local minimum. Step number 8 out of a maximum of 31 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 8 DE= -1.49D-09 DEPred=-1.07D-09 R= 1.40D+00 Trust test= 1.40D+00 RLast= 3.52D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00732 0.01074 0.03801 0.05294 0.08872 Eigenvalues --- 0.12944 0.14402 0.16000 0.16049 0.17651 Eigenvalues --- 0.23786 0.23852 0.31993 0.43927 0.49103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.22000 -0.23115 0.00484 0.00879 -0.00247 Iteration 1 RMS(Cart)= 0.00003090 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 2.28663 0.00000 0.00000 0.00000 0.00000 2.28663 R2 2.28646 0.00000 0.00000 0.00000 -0.00001 2.28645 R3 2.42329 0.00000 0.00000 0.00000 0.00000 2.42329 R4 2.77423 0.00000 0.00000 0.00000 0.00001 2.77423 R5 1.91470 0.00000 0.00000 0.00000 0.00000 1.91470 R6 1.91470 0.00000 0.00000 0.00000 0.00000 1.91470 A1 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A2 1.77470 0.00000 0.00001 -0.00002 -0.00002 1.77468 A3 1.96917 0.00000 0.00000 -0.00001 -0.00001 1.96916 A4 1.77569 0.00000 0.00002 0.00003 0.00005 1.77574 A5 1.96935 0.00000 0.00000 0.00000 0.00000 1.96935 A6 1.81279 0.00000 -0.00002 0.00000 -0.00002 1.81277 A7 2.15151 0.00000 0.00001 0.00000 0.00001 2.15152 A8 2.15158 0.00000 0.00001 0.00000 0.00001 2.15159 A9 1.97560 0.00000 -0.00001 0.00000 -0.00002 1.97558 D1 0.39218 0.00000 0.00003 0.00003 0.00006 0.39224 D2 -2.85813 0.00000 0.00000 0.00004 0.00004 -2.85809 D3 2.85958 0.00000 0.00002 0.00003 0.00005 2.85963 D4 -0.39073 0.00000 -0.00001 0.00004 0.00003 -0.39070 D5 -1.51511 0.00000 0.00004 0.00006 0.00010 -1.51501 D6 1.51777 0.00000 0.00000 0.00007 0.00008 1.51785 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000082 0.000060 NO RMS Displacement 0.000031 0.000040 YES Predicted change in Energy=-2.044705D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.227270 -1.052038 -0.453836 2 1 0 1.227243 1.052820 -0.452533 3 1 0 1.119489 -0.001310 1.165207 4 5 0 0.770471 0.000200 -0.068731 5 7 0 -0.696759 0.000030 -0.019303 6 1 0 -1.250671 -0.845890 0.045567 7 1 0 -1.250934 0.845799 0.045270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.104859 0.000000 3 H 1.933119 1.933879 0.000000 4 B 1.210032 1.209939 1.282350 0.000000 5 N 2.235521 2.235584 2.168368 1.468062 0.000000 6 H 2.536157 3.161211 2.754009 2.194070 1.013216 7 H 3.161074 2.536144 2.755132 2.194108 1.013215 6 7 6 H 0.000000 7 H 1.691689 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.227869 -1.051874 -0.437307 2 1 0 1.227829 1.052983 -0.435056 3 1 0 1.107666 -0.001875 1.181335 4 5 0 0.768127 0.000191 -0.055245 5 7 0 -0.699439 0.000002 -0.017076 6 1 0 -1.253831 -0.845946 0.043160 7 1 0 -1.254094 0.845743 0.043624 --------------------------------------------------------------------- Rotational constants (GHZ): 91.9239152 22.3487999 20.6574268 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0466683933 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.37D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 0.000002 -0.000001 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5686903317 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7562, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000711 -0.000001271 0.000001016 2 1 -0.000000585 -0.000000896 -0.000000659 3 1 0.000001444 -0.000003310 0.000000269 4 5 -0.000002009 0.000005835 -0.000001202 5 7 -0.000000803 -0.000000274 0.000000337 6 1 0.000000742 -0.000000143 0.000001014 7 1 0.000000500 0.000000059 -0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005835 RMS 0.000001700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002936 RMS 0.000001105 Search for a local minimum. Step number 9 out of a maximum of 31 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 8 9 DE= -3.72D-10 DEPred=-2.04D-10 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.69D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00131 0.00927 0.03815 0.04395 0.06736 Eigenvalues --- 0.13845 0.15809 0.16000 0.17462 0.22902 Eigenvalues --- 0.23805 0.25550 0.32488 0.43927 0.48143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.63777751D-10. DidBck=T Rises=F RFO-DIIS coefs: -5.74485 9.38271 -2.98224 0.42614 -0.08177 Iteration 1 RMS(Cart)= 0.00005193 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 2.28663 0.00000 -0.00003 0.00002 -0.00001 2.28662 R2 2.28645 0.00000 0.00002 -0.00001 0.00000 2.28646 R3 2.42329 0.00000 -0.00003 0.00002 -0.00002 2.42327 R4 2.77423 0.00000 -0.00001 0.00002 0.00001 2.77425 R5 1.91470 0.00000 0.00001 0.00000 0.00001 1.91471 R6 1.91470 0.00000 0.00001 0.00000 0.00001 1.91471 A1 2.10954 0.00000 0.00000 0.00000 -0.00001 2.10953 A2 1.77468 0.00000 0.00017 -0.00007 0.00009 1.77477 A3 1.96916 0.00000 0.00003 -0.00003 0.00000 1.96916 A4 1.77574 0.00000 -0.00010 0.00011 0.00001 1.77574 A5 1.96935 0.00000 -0.00002 0.00000 -0.00002 1.96933 A6 1.81277 0.00000 -0.00007 0.00001 -0.00006 1.81271 A7 2.15152 0.00000 0.00002 0.00001 0.00003 2.15155 A8 2.15159 0.00000 0.00001 0.00002 0.00002 2.15161 A9 1.97558 0.00000 -0.00004 -0.00001 -0.00006 1.97552 D1 0.39224 0.00000 -0.00010 0.00010 0.00000 0.39223 D2 -2.85809 0.00000 -0.00029 0.00021 -0.00008 -2.85816 D3 2.85963 0.00000 -0.00010 0.00006 -0.00005 2.85958 D4 -0.39070 0.00000 -0.00029 0.00017 -0.00012 -0.39082 D5 -1.51501 0.00000 -0.00027 0.00019 -0.00008 -1.51509 D6 1.51785 0.00000 -0.00046 0.00030 -0.00015 1.51770 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000133 0.000060 NO RMS Displacement 0.000052 0.000040 NO Predicted change in Energy=-3.534240D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.227282 -1.052048 -0.453853 2 1 0 1.227256 1.052803 -0.452561 3 1 0 1.119430 -0.001258 1.165222 4 5 0 0.770497 0.000185 -0.068733 5 7 0 -0.696741 0.000025 -0.019312 6 1 0 -1.250686 -0.845879 0.045536 7 1 0 -1.250929 0.845784 0.045340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.104852 0.000000 3 H 1.933182 1.933880 0.000000 4 B 1.210027 1.209942 1.282342 0.000000 5 N 2.235520 2.235578 2.168317 1.468069 0.000000 6 H 2.536183 3.161217 2.754003 2.194097 1.013220 7 H 3.161091 2.536171 2.755035 2.194132 1.013219 6 7 6 H 0.000000 7 H 1.691663 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.227873 -1.051916 -0.437220 2 1 0 1.227836 1.052935 -0.435152 3 1 0 1.107581 -0.001723 1.181365 4 5 0 0.768141 0.000176 -0.055234 5 7 0 -0.699433 0.000002 -0.017090 6 1 0 -1.253860 -0.845925 0.043188 7 1 0 -1.254102 0.845738 0.043614 --------------------------------------------------------------------- Rotational constants (GHZ): 91.9236675 22.3486688 20.6574280 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0466094970 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.37D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 0.000007 0.000001 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5686903302 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7562, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001494 -0.000001201 0.000002155 2 1 0.000000314 -0.000000758 0.000000612 3 1 0.000003913 -0.000003042 0.000001186 4 5 -0.000006176 0.000005329 -0.000003923 5 7 -0.000010746 -0.000000229 0.000001051 6 1 0.000005702 -0.000001175 0.000000279 7 1 0.000005500 0.000001077 -0.000001360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010746 RMS 0.000003787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006788 RMS 0.000002631 Search for a local minimum. Step number 10 out of a maximum of 31 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 8 9 10 DE= 1.47D-09 DEPred=-3.53D-09 R=-4.15D-01 Trust test=-4.15D-01 RLast= 2.66D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00123 0.00953 0.03761 0.04342 0.07063 Eigenvalues --- 0.10746 0.13788 0.15846 0.16000 0.17440 Eigenvalues --- 0.23479 0.23806 0.31866 0.43927 0.46745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.44045678D-10. DidBck=F Rises=F RFO-DIIS coefs: 3.03587 0.00000 -5.22245 3.23864 -0.05206 Iteration 1 RMS(Cart)= 0.00010660 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28662 0.00000 -0.00001 0.00002 0.00001 2.28663 R2 2.28646 0.00000 0.00003 -0.00003 0.00001 2.28647 R3 2.42327 0.00000 0.00008 -0.00003 0.00004 2.42332 R4 2.77425 0.00000 -0.00003 -0.00001 -0.00004 2.77421 R5 1.91471 0.00000 -0.00001 0.00000 -0.00001 1.91470 R6 1.91471 0.00000 -0.00001 0.00000 -0.00001 1.91470 A1 2.10953 0.00000 0.00002 0.00001 0.00003 2.10957 A2 1.77477 0.00000 0.00002 -0.00015 -0.00013 1.77465 A3 1.96916 0.00000 0.00004 -0.00002 0.00001 1.96917 A4 1.77574 0.00000 -0.00026 0.00013 -0.00013 1.77562 A5 1.96933 0.00000 -0.00001 0.00003 0.00001 1.96934 A6 1.81271 0.00000 0.00019 0.00000 0.00018 1.81289 A7 2.15155 0.00000 -0.00001 -0.00001 -0.00002 2.15153 A8 2.15161 0.00000 -0.00002 0.00000 -0.00002 2.15159 A9 1.97552 0.00001 0.00006 0.00000 0.00006 1.97559 D1 0.39223 0.00000 -0.00041 0.00023 -0.00018 0.39205 D2 -2.85816 0.00000 -0.00006 0.00015 0.00010 -2.85807 D3 2.85958 0.00000 -0.00035 0.00025 -0.00010 2.85948 D4 -0.39082 0.00000 0.00001 0.00017 0.00018 -0.39064 D5 -1.51509 0.00000 -0.00055 0.00041 -0.00014 -1.51523 D6 1.51770 0.00000 -0.00019 0.00033 0.00014 1.51784 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000374 0.000060 NO RMS Displacement 0.000107 0.000040 NO Predicted change in Energy=-3.470604D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.227241 -1.052062 -0.453796 2 1 0 1.227215 1.052817 -0.452504 3 1 0 1.119628 -0.001258 1.165192 4 5 0 0.770442 0.000185 -0.068715 5 7 0 -0.696772 0.000025 -0.019273 6 1 0 -1.250701 -0.845893 0.045466 7 1 0 -1.250944 0.845798 0.045269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.104880 0.000000 3 H 1.933104 1.933802 0.000000 4 B 1.210032 1.209946 1.282365 0.000000 5 N 2.235514 2.235572 2.168471 1.468047 0.000000 6 H 2.536132 3.161193 2.754207 2.194062 1.013216 7 H 3.161067 2.536121 2.755239 2.194096 1.013215 6 7 6 H 0.000000 7 H 1.691691 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.227839 -1.051930 -0.437227 2 1 0 1.227802 1.052949 -0.435159 3 1 0 1.107847 -0.001723 1.181278 4 5 0 0.768108 0.000176 -0.055263 5 7 0 -0.699441 0.000002 -0.017042 6 1 0 -1.253849 -0.845939 0.043146 7 1 0 -1.254091 0.845752 0.043573 --------------------------------------------------------------------- Rotational constants (GHZ): 91.9250804 22.3488854 20.6573612 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0467026795 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.37D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5686903309 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7562, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000269 -0.000000662 -0.000000667 2 1 -0.000000938 -0.000001361 -0.000002183 3 1 -0.000003057 -0.000003034 -0.000002818 4 5 0.000004361 0.000005394 0.000003873 5 7 -0.000002973 -0.000000307 -0.000000057 6 1 0.000001289 0.000000613 0.000001749 7 1 0.000001049 -0.000000644 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005394 RMS 0.000002326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004161 RMS 0.000001683 Search for a local minimum. Step number 11 out of a maximum of 31 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 8 9 10 11 DE= -6.37D-10 DEPred=-3.47D-10 R= 1.83D+00 Trust test= 1.83D+00 RLast= 4.47D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00095 0.00820 0.03697 0.04165 0.06045 Eigenvalues --- 0.10620 0.13783 0.15835 0.16000 0.17020 Eigenvalues --- 0.23460 0.23818 0.31926 0.43927 0.47255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.17793920D-10. DidBck=T Rises=F RFO-DIIS coefs: -3.00457 7.08287 0.00000 -10.52222 7.44392 Iteration 1 RMS(Cart)= 0.00018979 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28663 0.00000 -0.00005 0.00001 -0.00004 2.28659 R2 2.28647 0.00000 0.00005 -0.00003 0.00003 2.28649 R3 2.42332 0.00000 0.00004 -0.00003 0.00001 2.42332 R4 2.77421 0.00000 0.00005 -0.00002 0.00002 2.77423 R5 1.91470 0.00000 0.00000 0.00000 0.00000 1.91470 R6 1.91470 0.00000 0.00000 0.00000 0.00000 1.91470 A1 2.10957 0.00000 -0.00005 0.00003 -0.00003 2.10954 A2 1.77465 0.00000 0.00040 -0.00013 0.00026 1.77491 A3 1.96917 0.00000 0.00006 -0.00002 0.00004 1.96921 A4 1.77562 0.00000 -0.00023 0.00008 -0.00014 1.77547 A5 1.96934 0.00000 -0.00005 0.00002 -0.00003 1.96931 A6 1.81289 0.00000 -0.00011 0.00000 -0.00010 1.81279 A7 2.15153 0.00000 0.00001 -0.00001 0.00001 2.15154 A8 2.15159 0.00000 -0.00003 0.00001 -0.00002 2.15157 A9 1.97559 0.00000 0.00001 -0.00001 0.00000 1.97559 D1 0.39205 0.00000 -0.00038 0.00016 -0.00022 0.39183 D2 -2.85807 0.00000 -0.00044 0.00010 -0.00034 -2.85841 D3 2.85948 0.00000 -0.00047 0.00022 -0.00025 2.85923 D4 -0.39064 0.00000 -0.00052 0.00015 -0.00037 -0.39101 D5 -1.51523 0.00000 -0.00081 0.00032 -0.00048 -1.51571 D6 1.51784 0.00000 -0.00086 0.00026 -0.00061 1.51723 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000517 0.000060 NO RMS Displacement 0.000190 0.000040 NO Predicted change in Energy=-2.957975D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.227261 -1.052116 -0.453802 2 1 0 1.227241 1.052741 -0.452562 3 1 0 1.119520 -0.001016 1.165215 4 5 0 0.770463 0.000110 -0.068732 5 7 0 -0.696763 0.000003 -0.019289 6 1 0 -1.250735 -0.845901 0.045265 7 1 0 -1.250879 0.845790 0.045543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.104858 0.000000 3 H 1.933297 1.933704 0.000000 4 B 1.210010 1.209960 1.282368 0.000000 5 N 2.235537 2.235570 2.168395 1.468058 0.000000 6 H 2.536149 3.161177 2.754311 2.194076 1.013215 7 H 3.161103 2.536142 2.754912 2.194096 1.013215 6 7 6 H 0.000000 7 H 1.691691 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.227857 -1.052132 -0.436789 2 1 0 1.227835 1.052725 -0.435584 3 1 0 1.107704 -0.001004 1.181337 4 5 0 0.768122 0.000102 -0.055252 5 7 0 -0.699440 0.000001 -0.017065 6 1 0 -1.253893 -0.845900 0.043251 7 1 0 -1.254034 0.845791 0.043500 --------------------------------------------------------------------- Rotational constants (GHZ): 91.9237375 22.3487752 20.6574144 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0466496636 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.37D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000195 0.000013 0.000006 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5686903291 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7562, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000208 -0.000001232 0.000000456 2 1 -0.000000518 -0.000000012 -0.000000382 3 1 -0.000000326 -0.000001755 -0.000003831 4 5 -0.000000150 0.000003188 0.000003299 5 7 0.000000142 -0.000000188 -0.000000965 6 1 0.000000404 0.000000006 0.000001193 7 1 0.000000240 -0.000000006 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003831 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003617 RMS 0.000001010 Search for a local minimum. Step number 12 out of a maximum of 31 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 8 9 10 11 12 DE= 1.79D-09 DEPred=-2.96D-09 R=-6.04D-01 Trust test=-6.04D-01 RLast= 1.04D-03 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 0 0 0 1 1 1 0 Eigenvalues --- -0.30397 0.00001 0.01050 0.03833 0.04136 Eigenvalues --- 0.10681 0.13466 0.15823 0.15999 0.16148 Eigenvalues --- 0.23412 0.23777 0.31342 0.43926 0.46155 Eigenvalue 2 is 9.47D-06 Eigenvector: D6 D5 D4 D2 A2 1 0.58608 0.46096 0.36584 0.32738 -0.26240 D3 D1 A4 A6 R1 1 0.24072 0.20227 0.12624 0.11380 0.04047 Use linear search instead of GDIIS. RFO step: Lambda=-3.03972698D-01 EMin=-3.03972694D-01 I= 1 Eig= -3.04D-01 Dot1= -1.28D-07 I= 1 Stepn= -1.88D-01 RXN= 1.88D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.28D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.88D-01 in eigenvector direction(s). Step.Grad= 9.98D-08. Skip linear search -- no minimum in search direction. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06040727 RMS(Int)= 0.00366457 Iteration 2 RMS(Cart)= 0.00337729 RMS(Int)= 0.00027767 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00027767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28659 0.00000 0.00000 0.00469 0.00469 2.29128 R2 2.28649 0.00000 0.00000 0.01746 0.01746 2.30395 R3 2.42332 0.00000 0.00000 -0.01241 -0.01241 2.41092 R4 2.77423 0.00000 0.00000 -0.03551 -0.03551 2.73872 R5 1.91470 0.00000 0.00000 0.00911 0.00911 1.92381 R6 1.91470 0.00000 0.00000 0.00949 0.00949 1.92419 A1 2.10954 0.00000 0.00000 0.02341 0.02335 2.13289 A2 1.77491 0.00000 0.00000 -0.05282 -0.05360 1.72131 A3 1.96921 0.00000 0.00000 -0.00098 -0.00139 1.96782 A4 1.77547 0.00000 0.00000 -0.09630 -0.09594 1.67954 A5 1.96931 0.00000 0.00000 -0.00452 -0.00440 1.96491 A6 1.81279 0.00000 0.00000 0.13508 0.13487 1.94765 A7 2.15154 0.00000 0.00000 -0.00087 -0.00088 2.15065 A8 2.15157 0.00000 0.00000 -0.00462 -0.00463 2.14694 A9 1.97559 0.00000 0.00000 0.00641 0.00640 1.98198 D1 0.39183 0.00000 0.00000 -0.01893 -0.01863 0.37320 D2 -2.85841 0.00000 0.00000 -0.00738 -0.00707 -2.86548 D3 2.85923 0.00000 0.00000 0.01235 0.01251 2.87175 D4 -0.39101 0.00000 0.00000 0.02391 0.02407 -0.36694 D5 -1.51571 0.00000 0.00000 -0.02920 -0.02966 -1.54537 D6 1.51723 0.00000 0.00000 -0.01764 -0.01811 1.49913 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.204749 0.000060 NO RMS Displacement 0.060292 0.000040 NO Predicted change in Energy=-5.345265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.202735 -1.065965 -0.418839 2 1 0 1.207509 1.062906 -0.404830 3 1 0 1.227869 0.014115 1.128583 4 5 0 0.741648 -0.006696 -0.050752 5 7 0 -0.707473 -0.003115 -0.030324 6 1 0 -1.266777 -0.852543 0.014979 7 1 0 -1.259401 0.850909 0.022822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.128923 0.000000 3 H 1.887252 1.857884 0.000000 4 B 1.212494 1.219199 1.275803 0.000000 5 N 2.220245 2.223469 2.255861 1.449270 0.000000 6 H 2.516394 3.157099 2.866089 2.180263 1.018037 7 H 3.151442 2.512663 2.847709 2.178324 1.018237 6 7 6 H 0.000000 7 H 1.703486 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.197893 -1.073745 -0.421180 2 1 0 1.206863 1.054986 -0.448302 3 1 0 1.263739 0.035802 1.104038 4 5 0 0.748087 -0.006548 -0.062145 5 7 0 -0.700058 0.000741 -0.005548 6 1 0 -1.259585 -0.846378 0.070084 7 1 0 -1.248938 0.856889 0.044927 --------------------------------------------------------------------- Rotational constants (GHZ): 93.6239210 22.5944472 20.6580631 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.1383952803 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.63D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.009783 -0.013300 0.001257 Ang= 1.90 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7564 S= 0.5032 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 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5678337192 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7566 S= 0.5033 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7566, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000196066 0.000524102 -0.001330539 2 1 -0.000784791 -0.001954499 -0.001725999 3 1 -0.002986759 -0.000222282 0.002764035 4 5 0.008375925 0.001264258 -0.002504780 5 7 -0.008999667 0.000628851 0.004450045 6 1 0.002171660 0.004460407 -0.001161350 7 1 0.002027567 -0.004700836 -0.000491412 ------------------------------------------------------------------- Cartesian Forces: Max 0.008999667 RMS 0.003503330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006351138 RMS 0.002602027 Search for a local minimum. Step number 13 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 11 12 13 9 ITU= 0 -1 0 -1 0 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99991. Iteration 1 RMS(Cart)= 0.05973868 RMS(Int)= 0.00354429 Iteration 2 RMS(Cart)= 0.00341853 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29128 0.00002 -0.00465 0.00000 -0.00465 2.28663 R2 2.30395 -0.00151 -0.01750 0.00000 -0.01750 2.28646 R3 2.41092 0.00141 0.01237 0.00000 0.01237 2.42329 R4 2.73872 0.00484 0.03551 0.00000 0.03551 2.77423 R5 1.92381 -0.00497 -0.00911 0.00000 -0.00911 1.91470 R6 1.92419 -0.00507 -0.00949 0.00000 -0.00949 1.91470 A1 2.13289 -0.00120 -0.02335 0.00000 -0.02335 2.10954 A2 1.72131 0.00268 0.05336 0.00000 0.05336 1.77468 A3 1.96782 0.00086 0.00134 0.00000 0.00134 1.96916 A4 1.67954 0.00338 0.09619 0.00000 0.09619 1.77573 A5 1.96491 0.00017 0.00444 0.00000 0.00444 1.96935 A6 1.94765 -0.00635 -0.13487 0.00000 -0.13487 1.81278 A7 2.15065 0.00031 0.00087 0.00000 0.00087 2.15152 A8 2.14694 0.00070 0.00465 0.00000 0.00465 2.15159 A9 1.98198 -0.00095 -0.00640 0.00000 -0.00640 1.97558 D1 0.37320 -0.00028 0.01903 0.00000 0.01903 0.39224 D2 -2.86548 0.00038 0.00740 0.00000 0.00740 -2.85809 D3 2.87175 -0.00097 -0.01212 0.00000 -0.01212 2.85963 D4 -0.36694 -0.00031 -0.02376 0.00000 -0.02376 -0.39070 D5 -1.54537 -0.00032 0.03036 0.00000 0.03036 -1.51501 D6 1.49913 0.00034 0.01872 0.00000 0.01872 1.51785 Item Value Threshold Converged? Maximum Force 0.006351 0.000015 NO RMS Force 0.002602 0.000010 NO Maximum Displacement 0.204793 0.000060 NO RMS Displacement 0.060322 0.000040 NO Predicted change in Energy=-1.322483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.227271 -1.052035 -0.453835 2 1 0 1.227239 1.052825 -0.452525 3 1 0 1.119497 -0.001309 1.165206 4 5 0 0.770468 0.000202 -0.068729 5 7 0 -0.696760 0.000028 -0.019305 6 1 0 -1.250670 -0.845894 0.045560 7 1 0 -1.250937 0.845796 0.045269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.104861 0.000000 3 H 1.933115 1.933872 0.000000 4 B 1.210032 1.209940 1.282349 0.000000 5 N 2.235520 2.235583 2.168377 1.468060 0.000000 6 H 2.536155 3.161211 2.754019 2.194069 1.013217 7 H 3.161073 2.536142 2.755141 2.194106 1.013215 6 7 6 H 0.000000 7 H 1.691690 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.227867 -1.051877 -0.437306 2 1 0 1.227827 1.052983 -0.435058 3 1 0 1.107681 -0.001871 1.181329 4 5 0 0.768125 0.000191 -0.055246 5 7 0 -0.699439 0.000002 -0.017075 6 1 0 -1.253831 -0.845946 0.043163 7 1 0 -1.254094 0.845743 0.043624 --------------------------------------------------------------------- Rotational constants (GHZ): 91.9240266 22.3488203 20.6574280 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0466752952 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.37D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Lowest energy guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 -0.010015 0.013302 -0.001259 Ang= -1.91 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5686903317 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7562, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000719 -0.000001223 0.000000891 2 1 -0.000000667 -0.000001087 -0.000000816 3 1 0.000001120 -0.000003343 0.000000449 4 5 -0.000001245 0.000005991 -0.000001372 5 7 -0.000001528 -0.000000234 0.000000784 6 1 0.000000922 0.000000245 0.000000895 7 1 0.000000680 -0.000000349 -0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005991 RMS 0.000001733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002680 RMS 0.000001083 Search for a local minimum. Step number 14 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 11 12 13 14 ITU= 0 0 -1 0 -1 0 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00141 0.00044 0.02051 0.03688 0.05021 Eigenvalues --- 0.07557 0.12940 0.14039 0.15834 0.16001 Eigenvalues --- 0.23363 0.23766 0.31660 0.43924 0.44526 RFO step: Lambda=-1.40973276D-03 EMin=-1.40972978D-03 I= 1 Eig= -1.41D-03 Dot1= 5.11D-07 I= 1 Stepn= 1.88D-01 RXN= 1.88D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.11D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.88D-01 in eigenvector direction(s). Step.Grad= -6.42D-08. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03435087 RMS(Int)= 0.00100990 Iteration 2 RMS(Cart)= 0.00092154 RMS(Int)= 0.00015050 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00015050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28663 0.00000 0.00000 0.00527 0.00527 2.29190 R2 2.28646 0.00000 0.00000 -0.00430 -0.00430 2.28215 R3 2.42329 0.00000 0.00000 -0.00033 -0.00033 2.42295 R4 2.77423 0.00000 0.00000 0.00438 0.00438 2.77861 R5 1.91470 0.00000 0.00000 -0.00405 -0.00405 1.91065 R6 1.91470 0.00000 0.00000 -0.00432 -0.00432 1.91038 A1 2.10954 0.00000 0.00000 0.00198 0.00170 2.11125 A2 1.77468 0.00000 0.00000 -0.02587 -0.02584 1.74883 A3 1.96916 0.00000 0.00000 -0.01907 -0.01926 1.94990 A4 1.77573 0.00000 0.00000 0.04169 0.04154 1.81726 A5 1.96935 0.00000 0.00000 -0.00609 -0.00635 1.96300 A6 1.81278 0.00000 0.00000 0.01778 0.01772 1.83050 A7 2.15152 0.00000 0.00000 -0.00914 -0.00941 2.14211 A8 2.15159 0.00000 0.00000 -0.00479 -0.00507 2.14652 A9 1.97558 0.00000 0.00000 0.01785 0.01757 1.99315 D1 0.39224 0.00000 0.00000 0.03985 0.03974 0.43198 D2 -2.85809 0.00000 0.00000 0.08820 0.08810 -2.76998 D3 2.85963 0.00000 0.00000 0.01283 0.01285 2.87248 D4 -0.39070 0.00000 0.00000 0.06119 0.06122 -0.32948 D5 -1.51501 0.00000 0.00000 0.06817 0.06825 -1.44677 D6 1.51785 0.00000 0.00000 0.11653 0.11661 1.63446 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.099380 0.000060 NO RMS Displacement 0.034322 0.000040 NO Predicted change in Energy=-2.530161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.213460 -1.041454 -0.460372 2 1 0 1.214021 1.064846 -0.449816 3 1 0 1.139147 -0.042080 1.171016 4 5 0 0.770823 0.012778 -0.055889 5 7 0 -0.698802 0.004040 -0.009689 6 1 0 -1.238120 -0.847103 0.073711 7 1 0 -1.254421 0.848586 -0.007321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.106326 0.000000 3 H 1.914601 1.964176 0.000000 4 B 1.212823 1.207663 1.282172 0.000000 5 N 2.225516 2.231124 2.185004 1.470377 0.000000 6 H 2.516598 3.153193 2.739258 2.189074 1.011071 7 H 3.141328 2.517097 2.812638 2.191472 1.010928 6 7 6 H 0.000000 7 H 1.697702 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.212633 -1.013297 -0.524125 2 1 0 1.212112 1.087853 -0.376547 3 1 0 1.134977 -0.122216 1.168696 4 5 0 0.768761 0.012210 -0.052690 5 7 0 -0.700938 -0.000089 -0.009755 6 1 0 -1.239971 -0.855066 0.017136 7 1 0 -1.256987 0.842296 0.046574 --------------------------------------------------------------------- Rotational constants (GHZ): 91.5636015 22.3494539 20.6407329 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0430921705 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.41D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999463 -0.032629 -0.002964 -0.000976 Ang= -3.76 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5031 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 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5686304660 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7563, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000900249 -0.000393942 0.000368094 2 1 0.000657589 -0.000145412 0.000427740 3 1 -0.000391748 -0.000188605 -0.001037359 4 5 -0.001788340 0.000778304 -0.000280512 5 7 0.004836531 -0.000082655 -0.000316933 6 1 -0.002086104 -0.000631889 0.000525967 7 1 -0.002128176 0.000664200 0.000313004 ------------------------------------------------------------------- Cartesian Forces: Max 0.004836531 RMS 0.001388400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001814689 RMS 0.000900001 Search for a local minimum. Step number 15 out of a maximum of 31 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 8 10 11 12 13 9 14 15 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00001 0.00761 0.03756 0.03977 0.05155 Eigenvalues --- 0.11853 0.13270 0.15800 0.16000 0.22933 Eigenvalues --- 0.23641 0.25650 0.39016 0.43927 1.15168 Eigenvalue 1 is 1.46D-05 Eigenvector: D6 D5 D4 D2 D3 1 -0.55084 -0.52320 -0.30750 -0.29323 -0.27986 D1 A2 A4 R3 A3 1 -0.26558 0.20381 -0.20005 -0.05687 0.04117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-3.34918186D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.00072 0.99928 Iteration 1 RMS(Cart)= 0.02969948 RMS(Int)= 0.00076857 Iteration 2 RMS(Cart)= 0.00070238 RMS(Int)= 0.00001880 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29190 0.00055 -0.00527 0.00073 -0.00454 2.28736 R2 2.28215 -0.00002 0.00430 -0.00107 0.00323 2.28538 R3 2.42295 -0.00110 0.00033 0.00165 0.00198 2.42494 R4 2.77861 -0.00061 -0.00438 -0.00052 -0.00489 2.77372 R5 1.91065 0.00169 0.00405 -0.00041 0.00364 1.91429 R6 1.91038 0.00173 0.00432 -0.00045 0.00387 1.91425 A1 2.11125 -0.00073 -0.00170 0.00043 -0.00128 2.10997 A2 1.74883 -0.00063 0.02582 -0.00592 0.01993 1.76876 A3 1.94990 0.00094 0.01924 -0.00118 0.01807 1.96797 A4 1.81726 -0.00035 -0.04151 0.00577 -0.03568 1.78159 A5 1.96300 0.00096 0.00634 0.00098 0.00734 1.97034 A6 1.83050 -0.00064 -0.01771 -0.00036 -0.01804 1.81247 A7 2.14211 0.00090 0.00941 -0.00094 0.00848 2.15059 A8 2.14652 0.00091 0.00506 -0.00018 0.00490 2.15142 A9 1.99315 -0.00181 -0.01756 0.00115 -0.01640 1.97675 D1 0.43198 -0.00035 -0.03971 0.00759 -0.03214 0.39984 D2 -2.76998 -0.00066 -0.08804 0.00839 -0.07966 -2.84965 D3 2.87248 0.00063 -0.01284 0.00803 -0.00479 2.86769 D4 -0.32948 0.00033 -0.06117 0.00883 -0.05232 -0.38180 D5 -1.44677 0.00030 -0.06820 0.01506 -0.05315 -1.49992 D6 1.63446 0.00000 -0.11653 0.01586 -0.10068 1.53379 Item Value Threshold Converged? Maximum Force 0.001815 0.000015 NO RMS Force 0.000900 0.000010 NO Maximum Displacement 0.086549 0.000060 NO RMS Displacement 0.029710 0.000040 NO Predicted change in Energy=-5.818192D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.226843 -1.050194 -0.454591 2 1 0 1.226697 1.054763 -0.451975 3 1 0 1.119416 -0.008265 1.165773 4 5 0 0.770217 0.002376 -0.068975 5 7 0 -0.696725 0.000657 -0.019191 6 1 0 -1.248601 -0.845813 0.052120 7 1 0 -1.251738 0.846088 0.038479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.104960 0.000000 3 H 1.929440 1.938723 0.000000 4 B 1.210418 1.209373 1.283220 0.000000 5 N 2.234720 2.235619 2.168545 1.467787 0.000000 6 H 2.535025 3.161234 2.747583 2.193106 1.012997 7 H 3.159489 2.535099 2.760993 2.193558 1.012975 6 7 6 H 0.000000 7 H 1.691959 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.227582 -1.045764 -0.449615 2 1 0 1.227265 1.059024 -0.422749 3 1 0 1.107603 -0.022570 1.181770 4 5 0 0.767924 0.002302 -0.055426 5 7 0 -0.699358 0.000034 -0.016967 6 1 0 -1.251706 -0.847191 0.040334 7 1 0 -1.254859 0.844754 0.046162 --------------------------------------------------------------------- Rotational constants (GHZ): 91.8828073 22.3578532 20.6656574 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0509518098 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.37D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999629 0.027048 0.002940 0.000839 Ang= 3.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 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 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5686904450 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7562, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000062842 -0.000039900 -0.000003269 2 1 0.000031704 -0.000006599 -0.000005183 3 1 -0.000036939 -0.000032362 -0.000195345 4 5 0.000087970 0.000076577 0.000194097 5 7 0.000203886 -0.000001884 -0.000040754 6 1 -0.000170902 -0.000092910 0.000038806 7 1 -0.000178561 0.000097077 0.000011649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203886 RMS 0.000102933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197599 RMS 0.000086608 Search for a local minimum. Step number 16 out of a maximum of 31 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 8 10 11 12 13 9 14 15 16 DE= -6.00D-05 DEPred=-5.82D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.2613D-01 4.8307D-01 Trust test= 1.03D+00 RLast= 1.61D-01 DXMaxT set to 1.26D-01 ITU= 1 0 0 0 -1 0 -1 0 0 0 0 0 1 1 1 0 Eigenvalues --- -0.47549 0.00022 0.00680 0.02768 0.03906 Eigenvalues --- 0.05345 0.07743 0.12961 0.15897 0.16005 Eigenvalues --- 0.18601 0.23481 0.24063 0.39659 0.43923 Use linear search instead of GDIIS. RFO step: Lambda=-4.75489298D-01 EMin=-4.75488997D-01 I= 1 Eig= -4.75D-01 Dot1= -1.19D-04 I= 1 Stepn= -3.15D-01 RXN= 3.15D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.19D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.15D-01 in eigenvector direction(s). Step.Grad= 1.87D-05. Quartic linear search produced a step of 0.00413. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.08770398 RMS(Int)= 0.00213624 Iteration 2 RMS(Cart)= 0.00211221 RMS(Int)= 0.00028620 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00028617 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28736 0.00006 -0.00002 0.03921 0.03919 2.32655 R2 2.28538 0.00001 0.00001 0.01269 0.01271 2.29809 R3 2.42494 -0.00020 0.00001 -0.17517 -0.17516 2.24977 R4 2.77372 0.00015 -0.00002 0.09889 0.09887 2.87259 R5 1.91429 0.00017 0.00002 0.13157 0.13158 2.04587 R6 1.91425 0.00018 0.00002 0.13657 0.13659 2.05084 A1 2.10997 -0.00005 -0.00001 -0.02555 -0.02567 2.08430 A2 1.76876 -0.00005 0.00008 -0.06143 -0.06186 1.70691 A3 1.96797 0.00005 0.00007 0.02627 0.02606 1.99403 A4 1.78159 -0.00001 -0.00015 -0.01373 -0.01464 1.76694 A5 1.97034 0.00003 0.00003 0.01170 0.01132 1.98166 A6 1.81247 0.00002 -0.00007 0.06325 0.06256 1.87503 A7 2.15059 0.00006 0.00004 0.03902 0.03906 2.18964 A8 2.15142 0.00006 0.00002 0.04524 0.04526 2.19668 A9 1.97675 -0.00012 -0.00007 -0.08451 -0.08458 1.89218 D1 0.39984 0.00000 -0.00013 -0.00056 -0.00051 0.39933 D2 -2.84965 -0.00001 -0.00033 -0.00859 -0.00874 -2.85838 D3 2.86769 0.00001 -0.00002 0.00371 0.00341 2.87109 D4 -0.38180 0.00000 -0.00022 -0.00432 -0.00482 -0.38662 D5 -1.49992 0.00003 -0.00022 0.02657 0.02646 -1.47346 D6 1.53379 0.00002 -0.00042 0.01854 0.01823 1.55202 Item Value Threshold Converged? Maximum Force 0.000198 0.000015 NO RMS Force 0.000087 0.000010 NO Maximum Displacement 0.193016 0.000060 NO RMS Displacement 0.087382 0.000040 NO Predicted change in Energy=-2.375281D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.301739 -1.054986 -0.418113 2 1 0 1.279545 1.058074 -0.427311 3 1 0 1.179086 -0.023761 1.082691 4 5 0 0.801750 0.006771 -0.046044 5 7 0 -0.718102 0.005276 -0.018290 6 1 0 -1.344032 -0.875026 0.054958 7 1 0 -1.353878 0.883264 0.033748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.113197 0.000000 3 H 1.825071 1.860259 0.000000 4 B 1.231159 1.216097 1.190527 0.000000 5 N 2.315982 2.294837 2.193701 1.520107 0.000000 6 H 2.693749 3.294331 2.854296 2.322100 1.082629 7 H 3.318628 2.679189 2.887712 2.328377 1.085256 6 7 6 H 0.000000 7 H 1.758445 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.306083 -1.039851 -0.440520 2 1 0 1.271558 1.072586 -0.395587 3 1 0 1.174519 -0.048186 1.085971 4 5 0 0.799183 0.009099 -0.042389 5 7 0 -0.720685 -0.001912 -0.017832 6 1 0 -1.341599 -0.887415 0.031526 7 1 0 -1.361680 0.870754 0.055380 --------------------------------------------------------------------- Rotational constants (GHZ): 94.0254018 20.8060569 19.0455467 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 34.9526119366 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.47D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007210 -0.000565 -0.002734 Ang= -0.89 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7561 S= 0.5030 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 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5570413727 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0129 = 0.0000 = 0.0000 = 0.5000 = 0.7558 S= 0.5029 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7558, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.007997920 0.004824750 -0.001752077 2 1 -0.004973066 -0.001516762 -0.001852057 3 1 0.004732456 -0.000359681 0.027977002 4 5 -0.018303673 -0.001610974 -0.023074795 5 7 -0.037709445 -0.000448393 0.005338860 6 1 0.031275635 0.035507016 -0.003306199 7 1 0.032976014 -0.036395956 -0.003330733 ------------------------------------------------------------------- Cartesian Forces: Max 0.037709445 RMS 0.019419932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048922945 RMS 0.017496000 Search for a local minimum. Step number 17 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 11 12 13 9 14 15 17 16 ITU= 0 1 0 0 0 -1 0 -1 0 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99510. Iteration 1 RMS(Cart)= 0.08651024 RMS(Int)= 0.00212109 Iteration 2 RMS(Cart)= 0.00214748 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000139 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32655 -0.00688 -0.03900 0.00000 -0.03900 2.28755 R2 2.29809 -0.00268 -0.01264 0.00000 -0.01264 2.28545 R3 2.24977 0.02803 0.17431 0.00000 0.17431 2.42408 R4 2.87259 -0.02656 -0.09839 0.00000 -0.09839 2.77420 R5 2.04587 -0.04718 -0.13094 0.00000 -0.13094 1.91493 R6 2.05084 -0.04892 -0.13592 0.00000 -0.13592 1.91492 A1 2.08430 0.00519 0.02554 0.00000 0.02554 2.10985 A2 1.70691 0.00650 0.06155 0.00000 0.06156 1.76846 A3 1.99403 -0.00661 -0.02593 0.00000 -0.02593 1.96810 A4 1.76694 0.00520 0.01457 0.00000 0.01458 1.78152 A5 1.98166 -0.00357 -0.01127 0.00000 -0.01127 1.97039 A6 1.87503 -0.00420 -0.06225 0.00000 -0.06225 1.81278 A7 2.18964 -0.00305 -0.03886 0.00000 -0.03886 2.15078 A8 2.19668 -0.00398 -0.04504 0.00000 -0.04504 2.15164 A9 1.89218 0.00703 0.08416 0.00000 0.08416 1.97634 D1 0.39933 0.00222 0.00051 0.00000 0.00051 0.39984 D2 -2.85838 0.00256 0.00870 0.00000 0.00869 -2.84969 D3 2.87109 -0.00201 -0.00339 0.00000 -0.00339 2.86770 D4 -0.38662 -0.00168 0.00480 0.00000 0.00480 -0.38182 D5 -1.47346 -0.00004 -0.02633 0.00000 -0.02633 -1.49979 D6 1.55202 0.00030 -0.01814 0.00000 -0.01814 1.53387 Item Value Threshold Converged? Maximum Force 0.048923 0.000015 NO RMS Force 0.017496 0.000010 NO Maximum Displacement 0.192075 0.000060 NO RMS Displacement 0.086953 0.000040 NO Predicted change in Energy=-3.453346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.227207 -1.050219 -0.454414 2 1 0 1.226951 1.054782 -0.451855 3 1 0 1.119724 -0.008346 1.165366 4 5 0 0.770365 0.002399 -0.068863 5 7 0 -0.696837 0.000680 -0.019188 6 1 0 -1.249066 -0.845967 0.052137 7 1 0 -1.252236 0.846283 0.038457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.105002 0.000000 3 H 1.928922 1.938335 0.000000 4 B 1.210520 1.209406 1.282766 0.000000 5 N 2.235118 2.235910 2.168673 1.468043 0.000000 6 H 2.535791 3.161884 2.748100 2.193733 1.013338 7 H 3.160265 2.535793 2.761614 2.194214 1.013330 6 7 6 H 0.000000 7 H 1.692308 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.227967 -1.045724 -0.449598 2 1 0 1.227476 1.059105 -0.422597 3 1 0 1.107958 -0.022733 1.181299 4 5 0 0.768074 0.002340 -0.055366 5 7 0 -0.699465 0.000023 -0.016970 6 1 0 -1.252138 -0.847402 0.040281 7 1 0 -1.255377 0.844893 0.046229 --------------------------------------------------------------------- Rotational constants (GHZ): 91.8933022 22.3499458 20.6572022 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0451945339 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.37D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Lowest energy guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000047 -0.000006 -0.000015 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007163 0.000559 0.002719 Ang= 0.88 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5686907407 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7562, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000020980 -0.000012743 -0.000010038 2 1 0.000006404 -0.000014072 -0.000013990 3 1 -0.000028249 -0.000031343 -0.000095336 4 5 -0.000006648 0.000062899 0.000120553 5 7 -0.000013966 -0.000000171 -0.000007764 6 1 0.000009648 0.000134843 0.000017401 7 1 0.000011830 -0.000139412 -0.000010825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139412 RMS 0.000057349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123460 RMS 0.000050009 Search for a local minimum. Step number 18 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 11 12 13 9 14 15 17 16 18 ITU= 0 0 1 0 0 0 -1 0 -1 0 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00120 0.00688 0.03121 0.03802 0.05016 Eigenvalues --- 0.09144 0.10483 0.14500 0.15901 0.16005 Eigenvalues --- 0.22898 0.23356 0.30485 0.43921 0.46007 RFO step: Lambda=-1.19928387D-03 EMin=-1.19809476D-03 I= 1 Eig= -1.20D-03 Dot1= 1.19D-05 I= 1 Stepn= 3.15D-01 RXN= 3.15D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.19D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.15D-01 in eigenvector direction(s). Step.Grad= 4.53D-06. Quartic linear search produced a step of -0.01224. Iteration 1 RMS(Cart)= 0.05645988 RMS(Int)= 0.00256759 Iteration 2 RMS(Cart)= 0.00244485 RMS(Int)= 0.00022296 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00022295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28755 0.00002 0.00000 0.01378 0.01377 2.30133 R2 2.28545 -0.00001 0.00000 -0.00929 -0.00929 2.27616 R3 2.42408 -0.00010 0.00001 -0.01060 -0.01059 2.41349 R4 2.77420 -0.00001 -0.00001 -0.00053 -0.00053 2.77367 R5 1.91493 -0.00012 -0.00001 -0.00068 -0.00068 1.91425 R6 1.91492 -0.00012 -0.00001 -0.00112 -0.00113 1.91379 A1 2.10985 -0.00002 0.00000 0.00167 0.00167 2.11151 A2 1.76846 -0.00002 0.00000 -0.06779 -0.06829 1.70017 A3 1.96810 0.00001 0.00000 -0.01526 -0.01542 1.95268 A4 1.78152 0.00002 0.00000 0.07231 0.07177 1.85329 A5 1.97039 0.00001 0.00000 0.00878 0.00856 1.97896 A6 1.81278 0.00000 0.00000 0.00196 0.00148 1.81425 A7 2.15078 0.00004 0.00000 -0.00515 -0.00515 2.14562 A8 2.15164 0.00004 0.00000 0.00400 0.00400 2.15564 A9 1.97634 -0.00008 0.00001 0.00146 0.00146 1.97780 D1 0.39984 0.00001 0.00000 0.08659 0.08681 0.48664 D2 -2.84969 0.00000 0.00000 0.09047 0.09069 -2.75900 D3 2.86770 0.00000 0.00000 0.08148 0.08125 2.94896 D4 -0.38182 -0.00001 0.00000 0.08536 0.08514 -0.29668 D5 -1.49979 0.00003 0.00000 0.17017 0.17017 -1.32961 D6 1.53387 0.00002 0.00000 0.17406 0.17406 1.70793 Item Value Threshold Converged? Maximum Force 0.000123 0.000015 NO RMS Force 0.000050 0.000010 NO Maximum Displacement 0.148554 0.000060 NO RMS Displacement 0.056351 0.000040 NO Predicted change in Energy=-7.144778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.226306 -1.031329 -0.457434 2 1 0 1.223519 1.076711 -0.445745 3 1 0 1.119527 -0.086957 1.158823 4 5 0 0.770958 0.027596 -0.064502 5 7 0 -0.695934 0.008511 -0.017705 6 1 0 -1.231492 -0.839787 0.122608 7 1 0 -1.266775 0.844867 -0.034404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.108074 0.000000 3 H 1.874973 1.984837 0.000000 4 B 1.217809 1.204492 1.277164 0.000000 5 N 2.229268 2.237983 2.165463 1.467762 0.000000 6 H 2.532570 3.165923 2.677273 2.190244 1.012976 7 H 3.148733 2.534663 2.826045 2.195722 1.012734 6 7 6 H 0.000000 7 H 1.692323 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.227553 -0.972131 -0.575417 2 1 0 1.221610 1.116287 -0.288268 3 1 0 1.108833 -0.247228 1.149677 4 5 0 0.768100 0.026065 -0.050473 5 7 0 -0.699037 0.000156 -0.016359 6 1 0 -1.234261 -0.859523 0.008277 7 1 0 -1.270978 0.831177 0.072611 --------------------------------------------------------------------- Rotational constants (GHZ): 91.9501288 22.4190205 20.6451985 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0650113391 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.29D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998178 -0.060312 -0.000179 -0.001976 Ang= -6.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 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 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5687441854 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7562, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000279956 0.000304278 -0.000318529 2 1 0.000338200 -0.000310520 -0.000042803 3 1 0.000556079 -0.000168621 0.000643985 4 5 -0.000898057 0.000226672 -0.000061449 5 7 0.000299175 -0.000126441 -0.000214510 6 1 -0.000268432 -0.000010980 0.000255874 7 1 -0.000306922 0.000085611 -0.000262569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898057 RMS 0.000349061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000783646 RMS 0.000329629 Search for a local minimum. Step number 19 out of a maximum of 31 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 8 10 11 12 13 9 14 15 17 16 18 19 ITU= 0 0 0 1 0 0 0 -1 0 -1 0 0 0 0 0 1 1 1 0 Eigenvalues --- -0.00101 0.00699 0.02838 0.03859 0.04963 Eigenvalues --- 0.09235 0.12705 0.13813 0.15869 0.16002 Eigenvalues --- 0.22946 0.23297 0.28586 0.38183 0.43916 Use linear search instead of GDIIS. RFO step: Lambda=-1.12562723D-03 EMin=-1.01261981D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06294142 RMS(Int)= 0.00316355 Iteration 2 RMS(Cart)= 0.00300853 RMS(Int)= 0.00042682 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00042680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30133 -0.00006 0.00000 0.01247 0.01247 2.31380 R2 2.27616 -0.00013 0.00000 -0.01168 -0.01168 2.26448 R3 2.41349 0.00078 0.00000 0.00643 0.00643 2.41992 R4 2.77367 0.00027 0.00000 -0.00264 -0.00264 2.77103 R5 1.91425 0.00019 0.00000 0.00231 0.00231 1.91656 R6 1.91379 0.00025 0.00000 0.00244 0.00244 1.91623 A1 2.11151 -0.00066 0.00000 -0.00833 -0.00827 2.10325 A2 1.70017 -0.00021 0.00000 -0.08189 -0.08194 1.61823 A3 1.95268 0.00023 0.00000 -0.01116 -0.01113 1.94155 A4 1.85329 -0.00028 0.00000 0.05813 0.05680 1.91009 A5 1.97896 0.00036 0.00000 0.01505 0.01447 1.99343 A6 1.81425 0.00063 0.00000 0.02776 0.02701 1.84126 A7 2.14562 0.00015 0.00000 -0.00042 -0.00044 2.14519 A8 2.15564 0.00011 0.00000 0.00859 0.00858 2.16421 A9 1.97780 -0.00026 0.00000 -0.00730 -0.00732 1.97048 D1 0.48664 0.00029 0.00000 0.09843 0.09847 0.58512 D2 -2.75900 0.00032 0.00000 0.10899 0.10903 -2.64997 D3 2.94896 -0.00007 0.00000 0.08953 0.08897 3.03792 D4 -0.29668 -0.00004 0.00000 0.10008 0.09953 -0.19716 D5 -1.32961 0.00015 0.00000 0.18215 0.18267 -1.14695 D6 1.70793 0.00017 0.00000 0.19271 0.19322 1.90116 Item Value Threshold Converged? Maximum Force 0.000784 0.000015 NO RMS Force 0.000330 0.000010 NO Maximum Displacement 0.162758 0.000060 NO RMS Displacement 0.062833 0.000040 NO Predicted change in Energy=-1.975954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.226169 -1.007113 -0.458291 2 1 0 1.222049 1.096211 -0.430163 3 1 0 1.145163 -0.169335 1.147723 4 5 0 0.766092 0.053477 -0.054987 5 7 0 -0.699322 0.016724 -0.017072 6 1 0 -1.224125 -0.824838 0.194962 7 1 0 -1.289917 0.834486 -0.120532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.103515 0.000000 3 H 1.813205 2.024164 0.000000 4 B 1.224408 1.198310 1.280567 0.000000 5 N 2.224956 2.242232 2.189404 1.466365 0.000000 6 H 2.542421 3.172535 2.636468 2.189721 1.014201 7 H 3.136280 2.544473 2.923310 2.200328 1.014023 6 7 6 H 0.000000 7 H 1.690332 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.228032 -0.883770 -0.686188 2 1 0 1.216959 1.152615 -0.159130 3 1 0 1.146656 -0.451847 1.072941 4 5 0 0.765037 0.048973 -0.042136 5 7 0 -0.700187 -0.000994 -0.013055 6 1 0 -1.221870 -0.870713 -0.006689 7 1 0 -1.293654 0.815809 0.081136 --------------------------------------------------------------------- Rotational constants (GHZ): 92.3690371 22.4386422 20.5222347 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0421125597 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.29D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998476 -0.055044 -0.002712 -0.002798 Ang= -6.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5031 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 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5688724230 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7564 S= 0.5032 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7564, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000578431 -0.000423916 -0.001220970 2 1 0.000689979 0.000405211 -0.000813401 3 1 -0.000527578 0.000275966 -0.001365704 4 5 -0.002100553 -0.000101488 0.003499088 5 7 -0.000577129 -0.000116605 0.000406828 6 1 0.000824092 0.000695828 -0.000136662 7 1 0.001112758 -0.000734997 -0.000369180 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499088 RMS 0.001108447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486846 RMS 0.000719475 Search for a local minimum. Step number 20 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 19 20 DE= -1.28D-04 DEPred=-1.98D-04 R= 6.49D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 2.1213D-01 1.0464D+00 Trust test= 6.49D-01 RLast= 3.49D-01 DXMaxT set to 2.12D-01 ITU= 1 0 0 0 1 0 0 0 -1 0 -1 0 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00712 0.03405 0.04111 0.05114 Eigenvalues --- 0.10376 0.13773 0.15431 0.15988 0.17489 Eigenvalues --- 0.23246 0.24164 0.35361 0.43894 0.55501 RFO step: Lambda=-1.17823338D-04 EMin= 1.74538284D-04 Quartic linear search produced a step of 0.28965. Iteration 1 RMS(Cart)= 0.07844531 RMS(Int)= 0.02616100 Iteration 2 RMS(Cart)= 0.02242394 RMS(Int)= 0.00143515 Iteration 3 RMS(Cart)= 0.00044660 RMS(Int)= 0.00135378 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00135378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31380 0.00099 0.00361 0.02552 0.02913 2.34293 R2 2.26448 0.00087 -0.00338 -0.00961 -0.01299 2.25149 R3 2.41992 -0.00149 0.00186 -0.02005 -0.01819 2.40174 R4 2.77103 -0.00136 -0.00076 -0.00937 -0.01014 2.76089 R5 1.91656 -0.00103 0.00067 0.00013 0.00080 1.91736 R6 1.91623 -0.00120 0.00071 -0.00037 0.00033 1.91656 A1 2.10325 -0.00087 -0.00240 -0.01912 -0.02118 2.08207 A2 1.61823 0.00042 -0.02373 -0.10392 -0.12795 1.49028 A3 1.94155 0.00008 -0.00322 -0.01369 -0.01675 1.92480 A4 1.91009 0.00015 0.01645 0.08505 0.09739 2.00748 A5 1.99343 0.00034 0.00419 0.02145 0.02348 2.01691 A6 1.84126 0.00002 0.00782 0.02272 0.02781 1.86907 A7 2.14519 -0.00010 -0.00013 0.00129 0.00115 2.14634 A8 2.16421 -0.00044 0.00248 0.01170 0.01417 2.17838 A9 1.97048 0.00055 -0.00212 -0.01249 -0.01463 1.95585 D1 0.58512 0.00051 0.02852 0.13185 0.16061 0.74573 D2 -2.64997 0.00069 0.03158 0.13840 0.17022 -2.47974 D3 3.03792 -0.00040 0.02577 0.11006 0.13421 -3.11105 D4 -0.19716 -0.00021 0.02883 0.11661 0.14382 -0.05334 D5 -1.14695 0.00000 0.05291 0.24368 0.29796 -0.84898 D6 1.90116 0.00019 0.05597 0.25023 0.30757 2.20873 Item Value Threshold Converged? Maximum Force 0.001487 0.000015 NO RMS Force 0.000719 0.000010 NO Maximum Displacement 0.240050 0.000060 NO RMS Displacement 0.097840 0.000040 NO Predicted change in Energy=-1.583966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.231452 -0.970012 -0.455579 2 1 0 1.222121 1.127495 -0.404918 3 1 0 1.165014 -0.296364 1.106716 4 5 0 0.758765 0.095087 -0.032153 5 7 0 -0.700638 0.029445 -0.013262 6 1 0 -1.212679 -0.785415 0.308112 7 1 0 -1.317926 0.799376 -0.247276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.098139 0.000000 3 H 1.702640 2.077420 0.000000 4 B 1.239823 1.191435 1.270943 0.000000 5 N 2.219805 2.248579 2.200264 1.461000 0.000000 6 H 2.567309 3.177402 2.555457 2.185785 1.014625 7 H 3.110218 2.565999 3.032975 2.203394 1.014200 6 7 6 H 0.000000 7 H 1.682586 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.232980 -0.766411 -0.792514 2 1 0 1.213080 1.179076 -0.007101 3 1 0 1.180111 -0.685936 0.907402 4 5 0 0.759323 0.077480 -0.017493 5 7 0 -0.699416 -0.003486 -0.010642 6 1 0 -1.203571 -0.883800 0.007807 7 1 0 -1.323309 0.794077 0.046365 --------------------------------------------------------------------- Rotational constants (GHZ): 93.4061069 22.6475828 20.3883738 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0907449935 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.13D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998123 -0.061090 -0.001870 -0.003929 Ang= -7.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7565 S= 0.5032 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 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5687429362 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5032 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7563, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000834083 -0.000302431 -0.003465377 2 1 0.001725700 0.001099946 -0.001642053 3 1 -0.000335590 0.002646259 -0.000823449 4 5 -0.004160125 -0.003475206 0.006456828 5 7 -0.002954910 -0.000142508 0.000681646 6 1 0.002094087 0.000531982 -0.000987397 7 1 0.002796756 -0.000358043 -0.000220199 ------------------------------------------------------------------- Cartesian Forces: Max 0.006456828 RMS 0.002404421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002340782 RMS 0.001556993 Search for a local minimum. Step number 21 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 19 21 20 DE= 1.29D-04 DEPred=-1.58D-04 R=-8.17D-01 Trust test=-8.17D-01 RLast= 5.54D-01 DXMaxT set to 1.06D-01 ITU= -1 1 0 0 0 1 0 0 0 -1 0 -1 0 0 0 0 0 1 1 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59743. Iteration 1 RMS(Cart)= 0.05820252 RMS(Int)= 0.00281824 Iteration 2 RMS(Cart)= 0.00270155 RMS(Int)= 0.00030003 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00030001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34293 0.00176 -0.01740 0.00000 -0.01740 2.32552 R2 2.25149 0.00214 0.00776 0.00000 0.00776 2.25925 R3 2.40174 -0.00166 0.01086 0.00000 0.01086 2.41260 R4 2.76089 -0.00194 0.00606 0.00000 0.00606 2.76695 R5 1.91736 -0.00180 -0.00048 0.00000 -0.00048 1.91689 R6 1.91656 -0.00192 -0.00020 0.00000 -0.00020 1.91636 A1 2.08207 -0.00188 0.01265 0.00000 0.01260 2.09467 A2 1.49028 0.00234 0.07644 0.00000 0.07653 1.56681 A3 1.92480 -0.00008 0.01001 0.00000 0.01000 1.93480 A4 2.00748 -0.00093 -0.05818 0.00000 -0.05726 1.95022 A5 2.01691 0.00031 -0.01403 0.00000 -0.01359 2.00332 A6 1.86907 0.00091 -0.01661 0.00000 -0.01604 1.85303 A7 2.14634 -0.00044 -0.00069 0.00000 -0.00068 2.14565 A8 2.17838 -0.00174 -0.00847 0.00000 -0.00846 2.16992 A9 1.95585 0.00220 0.00874 0.00000 0.00874 1.96460 D1 0.74573 0.00153 -0.09596 0.00000 -0.09601 0.64972 D2 -2.47974 0.00199 -0.10170 0.00000 -0.10175 -2.58150 D3 -3.11105 -0.00117 -0.08018 0.00000 -0.07981 3.09233 D4 -0.05334 -0.00070 -0.08592 0.00000 -0.08555 -0.13888 D5 -0.84898 -0.00140 -0.17801 0.00000 -0.17833 -1.02731 D6 2.20873 -0.00093 -0.18375 0.00000 -0.18407 2.02466 Item Value Threshold Converged? Maximum Force 0.002341 0.000015 NO RMS Force 0.001557 0.000010 NO Maximum Displacement 0.141701 0.000060 NO RMS Displacement 0.058366 0.000040 NO Predicted change in Energy=-1.177820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.228241 -0.992002 -0.457817 2 1 0 1.222278 1.109013 -0.420581 3 1 0 1.153428 -0.221379 1.133529 4 5 0 0.763120 0.070484 -0.046480 5 7 0 -0.699955 0.021876 -0.015766 6 1 0 -1.218846 -0.811013 0.241137 7 1 0 -1.302157 0.822633 -0.172382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.101353 0.000000 3 H 1.769700 2.046935 0.000000 4 B 1.230614 1.195542 1.276693 0.000000 5 N 2.222903 2.245155 2.194329 1.464205 0.000000 6 H 2.551377 3.175446 2.602252 2.188138 1.014372 7 H 3.126865 2.552722 2.970734 2.201579 1.014094 6 7 6 H 0.000000 7 H 1.687227 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.230070 -0.832457 -0.737630 2 1 0 1.215597 1.166589 -0.090103 3 1 0 1.160505 -0.559073 1.009442 4 5 0 0.762738 0.061615 -0.032898 5 7 0 -0.699940 -0.001890 -0.012015 6 1 0 -1.214005 -0.876339 -0.006808 7 1 0 -1.306277 0.806439 0.073694 --------------------------------------------------------------------- Rotational constants (GHZ): 92.7834012 22.5174231 20.4680794 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0599368591 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.22D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Lowest energy guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999596 -0.028350 -0.000810 -0.001594 Ang= -3.26 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999460 0.032758 0.001045 0.002342 Ang= 3.77 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5032 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5689202987 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7564 S= 0.5032 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7564, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000614487 -0.000372715 -0.001946762 2 1 0.000946732 0.000609427 -0.001131462 3 1 -0.000453730 0.000922330 -0.001287246 4 5 -0.002635161 -0.001041433 0.004675810 5 7 -0.001563281 -0.000135579 0.000483281 6 1 0.001335650 0.000644516 -0.000382713 7 1 0.001755303 -0.000626546 -0.000410909 ------------------------------------------------------------------- Cartesian Forces: Max 0.004675810 RMS 0.001514121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001539323 RMS 0.000961014 Search for a local minimum. Step number 22 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 21 20 22 ITU= 0 -1 1 0 0 0 1 0 0 0 -1 0 -1 0 0 0 0 0 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00726 0.03599 0.04594 0.05092 Eigenvalues --- 0.10363 0.12584 0.15326 0.15989 0.17419 Eigenvalues --- 0.23147 0.24073 0.35192 0.43894 0.51501 RFO step: Lambda=-1.14295627D-04 EMin= 1.17318246D-03 Quartic linear search produced a step of 0.00930. Iteration 1 RMS(Cart)= 0.02420054 RMS(Int)= 0.00054829 Iteration 2 RMS(Cart)= 0.00049412 RMS(Int)= 0.00013856 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32552 0.00120 0.00011 0.01016 0.01027 2.33579 R2 2.25925 0.00125 -0.00005 0.00179 0.00174 2.26099 R3 2.41260 -0.00154 -0.00007 -0.00989 -0.00996 2.40264 R4 2.76695 -0.00153 -0.00004 -0.00519 -0.00523 2.76172 R5 1.91689 -0.00131 0.00000 -0.00091 -0.00091 1.91598 R6 1.91636 -0.00147 0.00000 -0.00096 -0.00096 1.91540 A1 2.09467 -0.00116 -0.00008 -0.01807 -0.01819 2.07648 A2 1.56681 0.00097 -0.00048 -0.01751 -0.01794 1.54887 A3 1.93480 -0.00004 -0.00006 -0.00319 -0.00327 1.93153 A4 1.95022 -0.00010 0.00037 0.01057 0.01054 1.96077 A5 2.00332 0.00028 0.00009 0.00438 0.00422 2.00754 A6 1.85303 0.00038 0.00011 0.02710 0.02698 1.88001 A7 2.14565 -0.00028 0.00000 0.00273 0.00266 2.14831 A8 2.16992 -0.00091 0.00005 0.00201 0.00199 2.17191 A9 1.96460 0.00121 -0.00005 -0.00304 -0.00318 1.96142 D1 0.64972 0.00087 0.00060 0.04078 0.04135 0.69107 D2 -2.58150 0.00117 0.00064 0.06601 0.06662 -2.51488 D3 3.09233 -0.00070 0.00051 0.01339 0.01376 3.10609 D4 -0.13888 -0.00040 0.00054 0.03862 0.03903 -0.09986 D5 -1.02731 -0.00036 0.00111 0.05024 0.05152 -0.97579 D6 2.02466 -0.00006 0.00115 0.07547 0.07679 2.10145 Item Value Threshold Converged? Maximum Force 0.001539 0.000015 NO RMS Force 0.000961 0.000010 NO Maximum Displacement 0.068199 0.000060 NO RMS Displacement 0.024134 0.000040 NO Predicted change in Energy=-5.854687D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.225871 -0.982453 -0.463539 2 1 0 1.221420 1.112630 -0.411507 3 1 0 1.173869 -0.243341 1.125935 4 5 0 0.757777 0.077006 -0.031975 5 7 0 -0.702558 0.024662 -0.010015 6 1 0 -1.222783 -0.802244 0.261213 7 1 0 -1.307488 0.813351 -0.208471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.095733 0.000000 3 H 1.753687 2.050523 0.000000 4 B 1.236047 1.196463 1.271421 0.000000 5 N 2.222342 2.246454 2.209793 1.461438 0.000000 6 H 2.560010 3.177015 2.608459 2.186701 1.013890 7 H 3.115747 2.554636 3.009048 2.199699 1.013586 6 7 6 H 0.000000 7 H 1.684615 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.227642 -0.802861 -0.770760 2 1 0 1.213720 1.171183 -0.067157 3 1 0 1.189842 -0.597289 0.970427 4 5 0 0.759318 0.065142 -0.025738 5 7 0 -0.700413 -0.003185 -0.007918 6 1 0 -1.213605 -0.877594 -0.003703 7 1 0 -1.311298 0.803151 0.055311 --------------------------------------------------------------------- Rotational constants (GHZ): 93.3075447 22.5322604 20.4426940 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0747247674 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.29D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.011387 -0.002022 -0.001280 Ang= -1.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7564 S= 0.5032 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 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5690050427 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7564 S= 0.5032 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7564, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000217922 -0.000423566 -0.001657313 2 1 0.000400900 0.000295774 -0.000996471 3 1 -0.001008748 0.000686949 -0.000947030 4 5 -0.000822035 -0.000200945 0.003530792 5 7 -0.002066487 -0.000364928 0.000693065 6 1 0.001405856 0.000170622 -0.000250603 7 1 0.001872592 -0.000163906 -0.000372440 ------------------------------------------------------------------- Cartesian Forces: Max 0.003530792 RMS 0.001203331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001632452 RMS 0.000867817 Search for a local minimum. Step number 23 out of a maximum of 31 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 21 20 22 23 DE= -8.47D-05 DEPred=-5.85D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.7838D-01 4.0461D-01 Trust test= 1.45D+00 RLast= 1.35D-01 DXMaxT set to 1.78D-01 ITU= 1 0 -1 1 0 0 0 1 0 0 0 -1 0 -1 0 0 0 0 0 1 ITU= 1 1 Eigenvalues --- 0.00109 0.00737 0.03310 0.03570 0.06737 Eigenvalues --- 0.10221 0.10762 0.15215 0.15984 0.17557 Eigenvalues --- 0.22885 0.23646 0.33567 0.43875 0.45631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-4.06705428D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89437 -0.89437 Iteration 1 RMS(Cart)= 0.03781057 RMS(Int)= 0.00128548 Iteration 2 RMS(Cart)= 0.00119169 RMS(Int)= 0.00039371 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00039371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33579 0.00102 0.00918 0.01007 0.01925 2.35504 R2 2.26099 0.00073 0.00156 -0.00054 0.00102 2.26201 R3 2.40264 -0.00137 -0.00891 -0.01474 -0.02365 2.37899 R4 2.76172 -0.00120 -0.00468 0.00041 -0.00426 2.75745 R5 1.91598 -0.00093 -0.00081 0.00085 0.00003 1.91601 R6 1.91540 -0.00117 -0.00086 0.00031 -0.00055 1.91485 A1 2.07648 -0.00061 -0.01627 -0.01985 -0.03643 2.04005 A2 1.54887 0.00119 -0.01605 0.00172 -0.01424 1.53463 A3 1.93153 -0.00040 -0.00292 -0.00602 -0.00913 1.92241 A4 1.96077 0.00053 0.00943 0.02844 0.03676 1.99753 A5 2.00754 0.00016 0.00377 0.00430 0.00719 2.01473 A6 1.88001 -0.00064 0.02413 -0.00636 0.01708 1.89709 A7 2.14831 -0.00045 0.00238 -0.00094 0.00130 2.14961 A8 2.17191 -0.00118 0.00178 -0.00493 -0.00330 2.16861 A9 1.96142 0.00163 -0.00284 0.00589 0.00291 1.96433 D1 0.69107 0.00065 0.03698 0.04983 0.08667 0.77774 D2 -2.51488 0.00091 0.05958 0.05049 0.10993 -2.40494 D3 3.10609 -0.00058 0.01231 0.01691 0.02892 3.13501 D4 -0.09986 -0.00033 0.03491 0.01757 0.05218 -0.04767 D5 -0.97579 -0.00028 0.04608 0.05265 0.09916 -0.87663 D6 2.10145 -0.00003 0.06868 0.05331 0.12242 2.22387 Item Value Threshold Converged? Maximum Force 0.001632 0.000015 NO RMS Force 0.000868 0.000010 NO Maximum Displacement 0.103347 0.000060 NO RMS Displacement 0.037750 0.000040 NO Predicted change in Energy=-8.727448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.225439 -0.962801 -0.482472 2 1 0 1.222698 1.117773 -0.402906 3 1 0 1.179714 -0.280335 1.116479 4 5 0 0.753898 0.089193 -0.009120 5 7 0 -0.703953 0.027429 -0.000998 6 1 0 -1.222830 -0.788578 0.303817 7 1 0 -1.308855 0.796930 -0.263160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.082097 0.000000 3 H 1.739108 2.065208 0.000000 4 B 1.246236 1.197004 1.258906 0.000000 5 N 2.221469 2.249970 2.211713 1.459181 0.000000 6 H 2.577329 3.180289 2.586686 2.185375 1.013909 7 H 3.093121 2.555627 3.042513 2.195536 1.013296 6 7 6 H 0.000000 7 H 1.686030 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.224558 -0.746921 -0.827974 2 1 0 1.216788 1.173675 -0.023999 3 1 0 1.200537 -0.668593 0.909204 4 5 0 0.756957 0.068608 -0.009826 5 7 0 -0.700421 -0.003745 -0.005131 6 1 0 -1.212278 -0.878947 0.000896 7 1 0 -1.311443 0.803963 0.026925 --------------------------------------------------------------------- Rotational constants (GHZ): 93.6212491 22.5843852 20.4419925 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0985856723 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.29D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 -0.020984 -0.000815 -0.000161 Ang= -2.41 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7564 S= 0.5032 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 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5691167706 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5032 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7563, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000323078 -0.000122898 -0.001038033 2 1 -0.000220398 0.000240046 -0.000421955 3 1 -0.000444137 0.000452278 0.000293490 4 5 0.000608279 -0.000529372 0.001212922 5 7 -0.002528133 -0.000156536 0.000442989 6 1 0.001403288 0.000363773 -0.000297796 7 1 0.001504180 -0.000247291 -0.000191617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002528133 RMS 0.000852265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001328666 RMS 0.000634135 Search for a local minimum. Step number 24 out of a maximum of 31 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 21 20 22 23 24 DE= -1.12D-04 DEPred=-8.73D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 3.0000D-01 6.8578D-01 Trust test= 1.28D+00 RLast= 2.29D-01 DXMaxT set to 3.00D-01 ITU= 1 1 0 -1 1 0 0 0 1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 1 1 Eigenvalues --- 0.00153 0.00744 0.02432 0.03617 0.07121 Eigenvalues --- 0.09542 0.12624 0.15101 0.15991 0.16502 Eigenvalues --- 0.22526 0.23822 0.32259 0.43598 0.44007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-2.52572223D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42397 -0.54528 0.12131 Iteration 1 RMS(Cart)= 0.01322557 RMS(Int)= 0.00024756 Iteration 2 RMS(Cart)= 0.00019439 RMS(Int)= 0.00013000 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35504 0.00038 0.00692 -0.00207 0.00484 2.35989 R2 2.26201 0.00026 0.00022 0.00215 0.00237 2.26438 R3 2.37899 -0.00002 -0.00882 0.00266 -0.00615 2.37283 R4 2.75745 -0.00038 -0.00117 0.00367 0.00250 2.75995 R5 1.91601 -0.00110 0.00013 -0.00150 -0.00137 1.91464 R6 1.91485 -0.00104 -0.00012 -0.00095 -0.00106 1.91379 A1 2.04005 0.00019 -0.01324 -0.00447 -0.01806 2.02199 A2 1.53463 0.00110 -0.00386 0.03415 0.03028 1.56491 A3 1.92241 -0.00064 -0.00347 -0.00322 -0.00694 1.91547 A4 1.99753 0.00044 0.01431 -0.00791 0.00628 2.00381 A5 2.01473 -0.00040 0.00254 -0.00846 -0.00623 2.00850 A6 1.89709 -0.00038 0.00397 -0.00057 0.00332 1.90041 A7 2.14961 -0.00054 0.00023 -0.00243 -0.00226 2.14735 A8 2.16861 -0.00078 -0.00164 -0.00573 -0.00743 2.16118 A9 1.96433 0.00133 0.00162 0.00864 0.01020 1.97453 D1 0.77774 0.00048 0.03173 -0.00498 0.02664 0.80438 D2 -2.40494 0.00068 0.03853 0.01099 0.04940 -2.35555 D3 3.13501 -0.00032 0.01059 -0.02341 -0.01274 3.12227 D4 -0.04767 -0.00011 0.01739 -0.00745 0.01003 -0.03765 D5 -0.87663 -0.00038 0.03579 -0.04207 -0.00625 -0.88288 D6 2.22387 -0.00018 0.04259 -0.02611 0.01651 2.24038 Item Value Threshold Converged? Maximum Force 0.001329 0.000015 NO RMS Force 0.000634 0.000010 NO Maximum Displacement 0.037246 0.000060 NO RMS Displacement 0.013259 0.000040 NO Predicted change in Energy=-5.476777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.218966 -0.957188 -0.502182 2 1 0 1.220004 1.114162 -0.403143 3 1 0 1.179764 -0.276400 1.126524 4 5 0 0.755040 0.086830 0.002101 5 7 0 -0.704221 0.026778 0.006007 6 1 0 -1.222610 -0.789578 0.308292 7 1 0 -1.300834 0.795008 -0.275959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.073717 0.000000 3 H 1.765699 2.067648 0.000000 4 B 1.248800 1.198260 1.255649 0.000000 5 N 2.219255 2.247766 2.212889 1.460502 0.000000 6 H 2.578034 3.177536 2.589258 2.184707 1.013183 7 H 3.077460 2.544143 3.044379 2.192135 1.012734 6 7 6 H 0.000000 7 H 1.690675 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.215750 -0.727095 -0.855862 2 1 0 1.215025 1.171830 -0.022564 3 1 0 1.200878 -0.674030 0.908977 4 5 0 0.758082 0.064254 -0.005093 5 7 0 -0.700843 -0.003542 -0.002495 6 1 0 -1.213148 -0.877657 -0.004956 7 1 0 -1.303010 0.810480 0.017336 --------------------------------------------------------------------- Rotational constants (GHZ): 93.2330289 22.5574788 20.4768348 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0920210762 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.33D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003979 -0.000514 0.000686 Ang= -0.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5032 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 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5691733927 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5032 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7563, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000470806 -0.000114713 0.000190070 2 1 -0.000450834 0.000239063 0.000150131 3 1 -0.000289984 -0.000171372 -0.000156101 4 5 0.001274389 0.000046193 -0.000188434 5 7 -0.000859685 0.000094096 0.000066062 6 1 0.000433552 0.000295924 -0.000001446 7 1 0.000363369 -0.000389192 -0.000060282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274389 RMS 0.000417953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000719461 RMS 0.000300664 Search for a local minimum. Step number 25 out of a maximum of 31 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 21 22 23 24 25 DE= -5.66D-05 DEPred=-5.48D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-02 DXNew= 5.0454D-01 2.1933D-01 Trust test= 1.03D+00 RLast= 7.31D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 -1 1 0 0 0 1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 1 Eigenvalues --- 0.00140 0.00745 0.02725 0.03658 0.07276 Eigenvalues --- 0.10295 0.13033 0.15128 0.16063 0.16223 Eigenvalues --- 0.22601 0.23854 0.31769 0.42375 0.43965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-4.56041815D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91492 0.36184 -0.37049 0.09374 Iteration 1 RMS(Cart)= 0.01390787 RMS(Int)= 0.00018518 Iteration 2 RMS(Cart)= 0.00015805 RMS(Int)= 0.00008376 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35989 -0.00016 0.00395 0.00061 0.00457 2.36446 R2 2.26438 -0.00002 -0.00008 -0.00046 -0.00054 2.26384 R3 2.37283 -0.00019 -0.00509 0.00009 -0.00500 2.36783 R4 2.75995 0.00006 -0.00090 0.00099 0.00009 2.76004 R5 1.91464 -0.00046 0.00021 -0.00091 -0.00070 1.91394 R6 1.91379 -0.00049 0.00003 -0.00073 -0.00070 1.91309 A1 2.02199 0.00072 -0.00684 0.00200 -0.00505 2.01694 A2 1.56491 0.00013 -0.00484 -0.00099 -0.00582 1.55909 A3 1.91547 -0.00053 -0.00163 -0.00468 -0.00644 1.90902 A4 2.00381 0.00041 0.00865 0.00523 0.01376 2.01758 A5 2.00850 -0.00037 0.00212 -0.00321 -0.00129 2.00721 A6 1.90041 -0.00028 0.00192 0.00228 0.00412 1.90453 A7 2.14735 -0.00024 0.00030 -0.00138 -0.00111 2.14624 A8 2.16118 0.00004 -0.00047 0.00057 0.00007 2.16124 A9 1.97453 0.00020 0.00024 0.00095 0.00115 1.97568 D1 0.80438 -0.00006 0.01784 0.00938 0.02715 0.83153 D2 -2.35555 -0.00002 0.01998 0.01904 0.03894 -2.31661 D3 3.12227 0.00011 0.00780 0.00476 0.01259 3.13487 D4 -0.03765 0.00016 0.00993 0.01442 0.02438 -0.01326 D5 -0.88288 0.00011 0.02314 0.01139 0.03458 -0.84830 D6 2.24038 0.00016 0.02528 0.02105 0.04637 2.28675 Item Value Threshold Converged? Maximum Force 0.000719 0.000015 NO RMS Force 0.000301 0.000010 NO Maximum Displacement 0.038528 0.000060 NO RMS Displacement 0.013902 0.000040 NO Predicted change in Energy=-1.077007D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.215350 -0.951437 -0.507781 2 1 0 1.218209 1.117949 -0.398903 3 1 0 1.182535 -0.290422 1.123426 4 5 0 0.755297 0.091076 0.009000 5 7 0 -0.703922 0.028714 0.009147 6 1 0 -1.220855 -0.783690 0.323098 7 1 0 -1.300506 0.787422 -0.296347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.072249 0.000000 3 H 1.760355 2.074190 0.000000 4 B 1.251217 1.197973 1.253003 0.000000 5 N 2.216194 2.246669 2.214087 1.460551 0.000000 6 H 2.579456 3.175932 2.580721 2.183815 1.012811 7 H 3.065594 2.542379 3.056631 2.191909 1.012362 6 7 6 H 0.000000 7 H 1.690696 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.210704 -0.707429 -0.874325 2 1 0 1.212566 1.173939 -0.005608 3 1 0 1.205178 -0.698824 0.886001 4 5 0 0.758205 0.065485 -0.000602 5 7 0 -0.700705 -0.003725 -0.000922 6 1 0 -1.211002 -0.878586 -0.002752 7 1 0 -1.303537 0.809552 0.006146 --------------------------------------------------------------------- Rotational constants (GHZ): 93.1994118 22.5802308 20.4766677 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0990308694 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.30D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.007330 -0.000534 -0.000254 Ang= -0.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5032 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 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5691859528 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5032 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7563, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000299129 -0.000097521 -0.000016300 2 1 -0.000167574 0.000170616 0.000169429 3 1 -0.000201903 0.000089096 -0.000048063 4 5 0.000714530 -0.000118320 -0.000136353 5 7 -0.000377673 0.000033719 0.000031902 6 1 0.000178520 0.000106067 0.000023848 7 1 0.000153229 -0.000183657 -0.000024462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714530 RMS 0.000220993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404324 RMS 0.000169440 Search for a local minimum. Step number 26 out of a maximum of 31 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 21 22 23 24 25 26 DE= -1.26D-05 DEPred=-1.08D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 5.0454D-01 2.4578D-01 Trust test= 1.17D+00 RLast= 8.19D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 -1 1 0 0 0 1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 Eigenvalues --- 0.00154 0.00749 0.02670 0.03791 0.06937 Eigenvalues --- 0.10257 0.11916 0.13721 0.15653 0.16105 Eigenvalues --- 0.22608 0.23812 0.31631 0.41318 0.43960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.90244624D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52158 -0.38651 -0.17020 -0.12358 0.15871 Iteration 1 RMS(Cart)= 0.00503715 RMS(Int)= 0.00010711 Iteration 2 RMS(Cart)= 0.00001928 RMS(Int)= 0.00010505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36446 -0.00002 0.00073 0.00017 0.00090 2.36536 R2 2.26384 0.00002 -0.00027 0.00073 0.00046 2.26430 R3 2.36783 -0.00014 -0.00103 -0.00198 -0.00301 2.36482 R4 2.76004 0.00005 0.00137 0.00005 0.00141 2.76146 R5 1.91394 -0.00017 -0.00041 -0.00011 -0.00052 1.91342 R6 1.91309 -0.00022 -0.00034 -0.00029 -0.00062 1.91246 A1 2.01694 0.00040 -0.00091 0.00189 0.00101 2.01795 A2 1.55909 0.00024 0.00440 0.00289 0.00725 1.56634 A3 1.90902 -0.00039 -0.00346 -0.00143 -0.00488 1.90414 A4 2.01758 0.00011 0.00506 -0.00156 0.00380 2.02138 A5 2.00721 -0.00010 -0.00243 -0.00023 -0.00246 2.00475 A6 1.90453 -0.00023 -0.00228 -0.00107 -0.00317 1.90136 A7 2.14624 -0.00012 -0.00135 0.00022 -0.00108 2.14517 A8 2.16124 0.00003 -0.00117 0.00115 0.00003 2.16128 A9 1.97568 0.00009 0.00238 -0.00137 0.00106 1.97674 D1 0.83153 0.00000 0.00815 0.00255 0.01073 0.84226 D2 -2.31661 0.00002 0.01255 0.00264 0.01521 -2.30139 D3 3.13487 0.00012 0.00165 0.00368 0.00542 3.14029 D4 -0.01326 0.00013 0.00604 0.00377 0.00991 -0.00336 D5 -0.84830 -0.00003 0.00553 0.00027 0.00568 -0.84262 D6 2.28675 -0.00001 0.00993 0.00036 0.01016 2.29691 Item Value Threshold Converged? Maximum Force 0.000404 0.000015 NO RMS Force 0.000169 0.000010 NO Maximum Displacement 0.011151 0.000060 NO RMS Displacement 0.005040 0.000040 NO Predicted change in Energy=-3.753112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.211723 -0.950667 -0.513386 2 1 0 1.217704 1.119565 -0.396785 3 1 0 1.179888 -0.291584 1.124722 4 5 0 0.757232 0.091174 0.010770 5 7 0 -0.702739 0.028884 0.010477 6 1 0 -1.218811 -0.782302 0.328091 7 1 0 -1.298889 0.784542 -0.302248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.073521 0.000000 3 H 1.766013 2.075513 0.000000 4 B 1.251693 1.198217 1.251411 0.000000 5 N 2.213395 2.245785 2.211002 1.461300 0.000000 6 H 2.577581 3.174767 2.574720 2.183666 1.012537 7 H 3.059199 2.540555 3.055916 2.192344 1.012033 6 7 6 H 0.000000 7 H 1.690780 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.205492 -0.702423 -0.882440 2 1 0 1.212025 1.174059 -0.000248 3 1 0 1.201290 -0.703841 0.883567 4 5 0 0.759328 0.064651 0.000323 5 7 0 -0.700390 -0.003319 -0.000407 6 1 0 -1.210372 -0.878046 -0.001147 7 1 0 -1.302343 0.810229 0.001500 --------------------------------------------------------------------- Rotational constants (GHZ): 93.0386082 22.5858714 20.4900394 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.1010308695 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.27D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001645 -0.000074 0.000370 Ang= -0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5031 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5691901741 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7563, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000098922 0.000009509 0.000090977 2 1 -0.000033259 -0.000019684 0.000128617 3 1 0.000093905 -0.000018945 0.000023190 4 5 0.000223082 0.000013060 -0.000183412 5 7 -0.000005924 0.000057561 -0.000068159 6 1 -0.000046483 -0.000079944 0.000060261 7 1 -0.000132398 0.000038442 -0.000051473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223082 RMS 0.000090320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183964 RMS 0.000083788 Search for a local minimum. Step number 27 out of a maximum of 31 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 21 22 23 24 25 26 27 DE= -4.22D-06 DEPred=-3.75D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 5.0454D-01 8.1196D-02 Trust test= 1.12D+00 RLast= 2.71D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 -1 1 0 0 0 1 0 0 0 -1 0 -1 0 0 ITU= 0 0 Eigenvalues --- 0.00138 0.00741 0.02699 0.03421 0.07383 Eigenvalues --- 0.09031 0.11004 0.13862 0.15589 0.16281 Eigenvalues --- 0.22692 0.23818 0.32908 0.42600 0.43995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.81846326D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91981 0.33156 -0.25022 -0.06293 0.06178 Iteration 1 RMS(Cart)= 0.00190301 RMS(Int)= 0.00002759 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00002744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36536 -0.00008 -0.00011 0.00013 0.00002 2.36537 R2 2.26430 -0.00007 -0.00023 -0.00002 -0.00025 2.26405 R3 2.36482 0.00006 0.00044 -0.00031 0.00013 2.36495 R4 2.76146 0.00018 0.00018 0.00030 0.00048 2.76193 R5 1.91342 0.00011 -0.00014 0.00034 0.00021 1.91362 R6 1.91246 0.00012 -0.00009 0.00030 0.00021 1.91267 A1 2.01795 0.00012 0.00088 0.00026 0.00119 2.01915 A2 1.56634 -0.00004 -0.00113 0.00034 -0.00080 1.56554 A3 1.90414 -0.00012 -0.00067 -0.00096 -0.00160 1.90254 A4 2.02138 -0.00009 0.00089 -0.00099 -0.00004 2.02134 A5 2.00475 0.00001 -0.00058 0.00029 -0.00022 2.00454 A6 1.90136 0.00011 0.00024 0.00107 0.00134 1.90271 A7 2.14517 -0.00006 -0.00027 -0.00034 -0.00060 2.14456 A8 2.16128 0.00010 0.00021 0.00027 0.00049 2.16176 A9 1.97674 -0.00004 0.00004 0.00007 0.00012 1.97686 D1 0.84226 -0.00002 0.00064 0.00101 0.00167 0.84393 D2 -2.30139 -0.00002 0.00183 0.00285 0.00471 -2.29668 D3 3.14029 0.00004 0.00093 0.00074 0.00167 -3.14123 D4 -0.00336 0.00004 0.00212 0.00258 0.00471 0.00135 D5 -0.84262 0.00003 0.00211 0.00059 0.00267 -0.83995 D6 2.29691 0.00003 0.00330 0.00243 0.00570 2.30262 Item Value Threshold Converged? Maximum Force 0.000184 0.000015 NO RMS Force 0.000084 0.000010 NO Maximum Displacement 0.005295 0.000060 NO RMS Displacement 0.001903 0.000040 NO Predicted change in Energy=-6.188825D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.210087 -0.950549 -0.513706 2 1 0 1.217651 1.120260 -0.395451 3 1 0 1.181576 -0.292739 1.124268 4 5 0 0.757411 0.091630 0.011371 5 7 0 -0.702813 0.029345 0.010856 6 1 0 -1.218487 -0.781884 0.329351 7 1 0 -1.299315 0.783548 -0.305050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.074197 0.000000 3 H 1.765357 2.075431 0.000000 4 B 1.251702 1.198084 1.251478 0.000000 5 N 2.212362 2.245744 2.212318 1.461552 0.000000 6 H 2.576270 3.174628 2.575162 2.183646 1.012646 7 H 3.057406 2.540998 3.058785 2.192942 1.012143 6 7 6 H 0.000000 7 H 1.691028 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.203552 -0.701415 -0.884148 2 1 0 1.211737 1.174302 0.001240 3 1 0 1.203513 -0.705328 0.881205 4 5 0 0.759483 0.064856 0.000380 5 7 0 -0.700478 -0.003323 0.000094 6 1 0 -1.209871 -0.878520 -0.000297 7 1 0 -1.303001 0.809942 -0.000561 --------------------------------------------------------------------- Rotational constants (GHZ): 93.0267365 22.5821622 20.4844780 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0976331712 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.27D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000410 -0.000239 -0.000083 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5031 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5691907759 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7563, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000014807 -0.000008910 0.000013509 2 1 0.000024131 -0.000023583 0.000040944 3 1 0.000000269 0.000025552 -0.000040292 4 5 0.000023219 0.000019436 -0.000008084 5 7 0.000055054 0.000002819 -0.000023514 6 1 -0.000030482 0.000004912 0.000004054 7 1 -0.000057383 -0.000020226 0.000013382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057383 RMS 0.000026724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059198 RMS 0.000029368 Search for a local minimum. Step number 28 out of a maximum of 31 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 21 22 23 24 25 26 27 28 DE= -6.02D-07 DEPred=-6.19D-07 R= 9.72D-01 Trust test= 9.72D-01 RLast= 9.85D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 0 -1 1 0 0 0 1 0 0 0 -1 0 -1 0 ITU= 0 0 Eigenvalues --- 0.00148 0.00763 0.02727 0.03115 0.07545 Eigenvalues --- 0.08229 0.12033 0.14045 0.16083 0.16403 Eigenvalues --- 0.22671 0.23796 0.32368 0.42596 0.44006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-4.89296850D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09057 -0.03246 -0.12467 0.03532 0.03124 Iteration 1 RMS(Cart)= 0.00073579 RMS(Int)= 0.00000911 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36537 0.00000 -0.00040 0.00010 -0.00030 2.36508 R2 2.26405 -0.00002 -0.00003 -0.00008 -0.00011 2.26394 R3 2.36495 -0.00004 0.00036 -0.00038 -0.00002 2.36493 R4 2.76193 0.00003 0.00004 0.00003 0.00008 2.76201 R5 1.91362 0.00001 0.00008 -0.00006 0.00001 1.91364 R6 1.91267 0.00001 0.00006 -0.00004 0.00002 1.91269 A1 2.01915 0.00000 0.00107 -0.00019 0.00091 2.02005 A2 1.56554 -0.00001 -0.00021 0.00004 -0.00017 1.56537 A3 1.90254 -0.00003 0.00022 -0.00032 -0.00009 1.90245 A4 2.02134 -0.00005 -0.00090 -0.00007 -0.00096 2.02038 A5 2.00454 0.00006 0.00012 0.00024 0.00038 2.00491 A6 1.90271 0.00001 -0.00044 0.00023 -0.00021 1.90250 A7 2.14456 0.00000 0.00003 -0.00008 -0.00004 2.14452 A8 2.16176 0.00006 0.00027 0.00024 0.00052 2.16228 A9 1.97686 -0.00006 -0.00032 -0.00016 -0.00048 1.97638 D1 0.84393 -0.00001 -0.00186 0.00027 -0.00158 0.84234 D2 -2.29668 -0.00002 -0.00283 0.00049 -0.00233 -2.29901 D3 -3.14123 0.00001 0.00003 -0.00008 -0.00006 -3.14129 D4 0.00135 0.00001 -0.00093 0.00014 -0.00081 0.00054 D5 -0.83995 0.00001 -0.00154 0.00026 -0.00128 -0.84123 D6 2.30262 0.00000 -0.00250 0.00048 -0.00202 2.30060 Item Value Threshold Converged? Maximum Force 0.000059 0.000015 NO RMS Force 0.000029 0.000010 NO Maximum Displacement 0.001807 0.000060 NO RMS Displacement 0.000736 0.000040 NO Predicted change in Energy=-9.041155D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.209935 -0.951020 -0.513150 2 1 0 1.218081 1.120219 -0.395341 3 1 0 1.181515 -0.292082 1.124080 4 5 0 0.757490 0.091587 0.010899 5 7 0 -0.702776 0.029330 0.010575 6 1 0 -1.218382 -0.782109 0.328671 7 1 0 -1.299753 0.783687 -0.304094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.074603 0.000000 3 H 1.765087 2.074747 0.000000 4 B 1.251544 1.198024 1.251468 0.000000 5 N 2.212201 2.245996 2.212182 1.461592 0.000000 6 H 2.575639 3.174807 2.575327 2.183665 1.012654 7 H 3.058013 2.541863 3.058374 2.193279 1.012153 6 7 6 H 0.000000 7 H 1.690778 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.203353 -0.703058 -0.882902 2 1 0 1.212201 1.174100 0.000376 3 1 0 1.203375 -0.703907 0.882185 4 5 0 0.759529 0.064889 0.000071 5 7 0 -0.700474 -0.003260 0.000025 6 1 0 -1.209851 -0.878475 0.000041 7 1 0 -1.303408 0.809712 -0.000225 --------------------------------------------------------------------- Rotational constants (GHZ): 93.0451254 22.5806076 20.4832922 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0975322717 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.27D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000503 -0.000004 0.000025 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5031 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5691908789 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7563, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002580 -0.000005276 -0.000005147 2 1 0.000011840 -0.000008754 0.000001446 3 1 0.000005417 0.000001911 0.000005931 4 5 -0.000017712 0.000012322 0.000001542 5 7 0.000015694 0.000007489 -0.000008527 6 1 -0.000002583 -0.000012867 0.000003617 7 1 -0.000015237 0.000005176 0.000001139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017712 RMS 0.000008828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019598 RMS 0.000008366 Search for a local minimum. Step number 29 out of a maximum of 31 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 21 22 23 24 25 26 27 28 29 DE= -1.03D-07 DEPred=-9.04D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.11D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 0 -1 1 0 0 0 1 0 0 0 -1 0 -1 ITU= 0 0 Eigenvalues --- 0.00147 0.00762 0.02694 0.03238 0.07737 Eigenvalues --- 0.07958 0.12184 0.14220 0.14400 0.16587 Eigenvalues --- 0.22947 0.23791 0.32242 0.42678 0.44019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-3.58049513D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10348 -0.08543 -0.02841 -0.00466 0.01502 Iteration 1 RMS(Cart)= 0.00029587 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36508 0.00001 -0.00011 0.00004 -0.00007 2.36501 R2 2.26394 0.00000 -0.00001 -0.00001 -0.00002 2.26392 R3 2.36493 0.00001 0.00011 0.00003 0.00014 2.36507 R4 2.76201 0.00000 0.00000 -0.00001 -0.00001 2.76200 R5 1.91364 0.00001 0.00002 0.00001 0.00003 1.91367 R6 1.91269 0.00001 0.00002 0.00001 0.00003 1.91272 A1 2.02005 -0.00001 0.00018 -0.00005 0.00013 2.02019 A2 1.56537 0.00000 -0.00002 0.00000 -0.00002 1.56535 A3 1.90245 -0.00001 0.00011 -0.00007 0.00004 1.90249 A4 2.02038 -0.00001 -0.00035 0.00004 -0.00031 2.02007 A5 2.00491 0.00002 0.00008 0.00009 0.00017 2.00508 A6 1.90250 0.00000 -0.00003 -0.00004 -0.00006 1.90243 A7 2.14452 -0.00001 0.00001 -0.00010 -0.00009 2.14443 A8 2.16228 0.00002 0.00006 0.00007 0.00013 2.16241 A9 1.97638 0.00000 -0.00008 0.00004 -0.00004 1.97634 D1 0.84234 0.00000 -0.00065 0.00002 -0.00064 0.84171 D2 -2.29901 0.00000 -0.00090 0.00000 -0.00090 -2.29991 D3 -3.14129 0.00000 -0.00022 -0.00004 -0.00026 -3.14155 D4 0.00054 0.00000 -0.00047 -0.00005 -0.00052 0.00002 D5 -0.84123 0.00000 -0.00066 0.00006 -0.00060 -0.84184 D6 2.30060 0.00000 -0.00091 0.00004 -0.00087 2.29973 Item Value Threshold Converged? Maximum Force 0.000020 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000779 0.000060 NO RMS Displacement 0.000296 0.000040 NO Predicted change in Energy=-6.828290D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.209925 -0.951156 -0.512972 2 1 0 1.218244 1.120143 -0.395409 3 1 0 1.181475 -0.291830 1.124112 4 5 0 0.757472 0.091569 0.010746 5 7 0 -0.702792 0.029329 0.010482 6 1 0 -1.218320 -0.782262 0.328364 7 1 0 -1.299895 0.783819 -0.303682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.074650 0.000000 3 H 1.765096 2.074600 0.000000 4 B 1.251508 1.198014 1.251542 0.000000 5 N 2.212203 2.246108 2.212188 1.461589 0.000000 6 H 2.575413 3.174876 2.575413 2.183625 1.012670 7 H 3.058290 2.542154 3.058236 2.193361 1.012169 6 7 6 H 0.000000 7 H 1.690783 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.203362 -0.703556 -0.882492 2 1 0 1.212386 1.174022 0.000001 3 1 0 1.203328 -0.703449 0.882605 4 5 0 0.759520 0.064901 -0.000023 5 7 0 -0.700480 -0.003240 -0.000004 6 1 0 -1.209792 -0.878512 0.000019 7 1 0 -1.303523 0.809671 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 93.0468888 22.5800956 20.4829839 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0972724151 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.27D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 0.000003 0.000005 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5031 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5691908865 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7563, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001636 -0.000002853 -0.000002693 2 1 0.000001687 -0.000001604 -0.000002455 3 1 -0.000000491 -0.000000265 -0.000000082 4 5 -0.000005858 0.000001909 0.000007138 5 7 0.000000380 0.000006367 -0.000003171 6 1 0.000004059 -0.000001439 -0.000000430 7 1 -0.000001412 -0.000002116 0.000001693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007138 RMS 0.000003067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006878 RMS 0.000002549 Search for a local minimum. Step number 30 out of a maximum of 31 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 21 22 23 24 25 26 27 28 29 30 DE= -7.59D-09 DEPred=-6.83D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.69D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 0 -1 1 0 0 0 1 0 0 0 -1 0 ITU= -1 0 Eigenvalues --- 0.00159 0.00762 0.02624 0.03255 0.07358 Eigenvalues --- 0.07799 0.10478 0.13075 0.14715 0.16841 Eigenvalues --- 0.22748 0.23802 0.32928 0.43806 0.44175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-3.96133354D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.19267 -0.20857 0.01341 0.00372 -0.00123 Iteration 1 RMS(Cart)= 0.00003944 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36501 0.00000 -0.00001 0.00004 0.00003 2.36504 R2 2.26392 0.00000 0.00000 0.00000 0.00000 2.26391 R3 2.36507 0.00000 0.00002 -0.00004 -0.00002 2.36505 R4 2.76200 0.00000 0.00000 -0.00001 -0.00001 2.76199 R5 1.91367 0.00000 0.00000 -0.00001 0.00000 1.91367 R6 1.91272 0.00000 0.00000 -0.00001 0.00000 1.91272 A1 2.02019 0.00000 0.00001 -0.00006 -0.00005 2.02014 A2 1.56535 0.00000 0.00001 -0.00003 -0.00002 1.56533 A3 1.90249 0.00000 0.00001 -0.00004 -0.00003 1.90246 A4 2.02007 0.00000 -0.00004 0.00006 0.00002 2.02009 A5 2.00508 0.00000 0.00002 0.00002 0.00004 2.00512 A6 1.90243 0.00000 -0.00002 0.00004 0.00002 1.90245 A7 2.14443 -0.00001 -0.00002 -0.00004 -0.00006 2.14437 A8 2.16241 0.00001 0.00002 0.00004 0.00006 2.16247 A9 1.97634 0.00000 0.00000 0.00000 0.00000 1.97634 D1 0.84171 0.00000 -0.00009 0.00010 0.00001 0.84172 D2 -2.29991 0.00000 -0.00013 0.00015 0.00003 -2.29988 D3 -3.14155 0.00000 -0.00005 0.00000 -0.00005 3.14159 D4 0.00002 0.00000 -0.00009 0.00005 -0.00004 -0.00001 D5 -0.84184 0.00000 -0.00010 0.00013 0.00004 -0.84180 D6 2.29973 0.00000 -0.00014 0.00019 0.00005 2.29978 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000086 0.000060 NO RMS Displacement 0.000039 0.000040 YES Predicted change in Energy=-6.651228D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.209898 -0.951152 -0.512972 2 1 0 1.218287 1.120130 -0.395416 3 1 0 1.181469 -0.291844 1.124109 4 5 0 0.757464 0.091593 0.010768 5 7 0 -0.702793 0.029351 0.010479 6 1 0 -1.218275 -0.782269 0.328361 7 1 0 -1.299940 0.783803 -0.303689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.074633 0.000000 3 H 1.765087 2.074604 0.000000 4 B 1.251526 1.198012 1.251532 0.000000 5 N 2.212188 2.246130 2.212190 1.461583 0.000000 6 H 2.575342 3.174872 2.575365 2.183586 1.012669 7 H 3.058293 2.542243 3.058270 2.193388 1.012168 6 7 6 H 0.000000 7 H 1.690780 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.203333 -0.703549 -0.882515 2 1 0 1.212424 1.174009 -0.000021 3 1 0 1.203337 -0.703471 0.882572 4 5 0 0.759515 0.064908 -0.000009 5 7 0 -0.700479 -0.003233 -0.000001 6 1 0 -1.209740 -0.878534 0.000007 7 1 0 -1.303571 0.809640 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 93.0473662 22.5801687 20.4830395 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0973238028 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.27D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\BH3NH3\NH3NH3_bd316_6312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000002 -0.000002 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5031 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5691908874 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7563, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000387 -0.000000583 -0.000001037 2 1 -0.000000007 0.000000307 -0.000001092 3 1 -0.000000228 -0.000000518 0.000001436 4 5 -0.000001474 -0.000000479 0.000001077 5 7 -0.000000622 0.000002812 -0.000000887 6 1 0.000001598 -0.000000922 0.000000197 7 1 0.000000345 -0.000000617 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002812 RMS 0.000001022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002415 RMS 0.000000915 Search for a local minimum. Step number 31 out of a maximum of 31 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 21 22 23 24 25 26 27 28 29 30 31 DE= -8.41D-10 DEPred=-6.65D-10 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.51D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 1 0 -1 1 0 0 0 1 0 0 0 -1 ITU= 0 -1 Eigenvalues --- 0.00151 0.00765 0.02637 0.03182 0.07152 Eigenvalues --- 0.08329 0.08634 0.13261 0.14824 0.16964 Eigenvalues --- 0.22381 0.23885 0.32544 0.43813 0.44166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-5.00623323D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.29185 -0.28192 -0.02981 0.02118 -0.00131 Iteration 1 RMS(Cart)= 0.00001903 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 2.36504 0.00000 0.00002 0.00000 0.00001 2.36505 R2 2.26391 0.00000 0.00000 0.00000 0.00000 2.26392 R3 2.36505 0.00000 0.00000 0.00000 0.00000 2.36505 R4 2.76199 0.00000 0.00000 0.00000 0.00000 2.76199 R5 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 R6 1.91272 0.00000 0.00000 0.00000 0.00000 1.91272 A1 2.02014 0.00000 -0.00003 0.00001 -0.00002 2.02012 A2 1.56533 0.00000 0.00000 0.00002 0.00002 1.56535 A3 1.90246 0.00000 -0.00001 0.00000 -0.00001 1.90245 A4 2.02009 0.00000 0.00002 0.00000 0.00002 2.02011 A5 2.00512 0.00000 0.00001 0.00000 0.00000 2.00513 A6 1.90245 0.00000 0.00001 -0.00002 0.00000 1.90245 A7 2.14437 0.00000 -0.00002 -0.00001 -0.00003 2.14435 A8 2.16247 0.00000 0.00001 0.00001 0.00002 2.16249 A9 1.97634 0.00000 0.00001 0.00000 0.00001 1.97635 D1 0.84172 0.00000 0.00003 0.00001 0.00004 0.84176 D2 -2.29988 0.00000 0.00005 0.00000 0.00005 -2.29984 D3 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D4 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 D5 -0.84180 0.00000 0.00003 -0.00001 0.00003 -0.84177 D6 2.29978 0.00000 0.00005 -0.00002 0.00004 2.29982 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000039 0.000060 YES RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-8.842814D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.2515 -DE/DX = 0.0 ! ! R2 R(2,4) 1.198 -DE/DX = 0.0 ! ! R3 R(3,4) 1.2515 -DE/DX = 0.0 ! ! R4 R(4,5) 1.4616 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0127 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0122 -DE/DX = 0.0 ! ! A1 A(1,4,2) 115.7455 -DE/DX = 0.0 ! ! A2 A(1,4,3) 89.6869 -DE/DX = 0.0 ! ! A3 A(1,4,5) 109.0028 -DE/DX = 0.0 ! ! A4 A(2,4,3) 115.7425 -DE/DX = 0.0 ! ! A5 A(2,4,5) 114.8852 -DE/DX = 0.0 ! ! A6 A(3,4,5) 109.0025 -DE/DX = 0.0 ! ! A7 A(4,5,6) 122.8635 -DE/DX = 0.0 ! ! A8 A(4,5,7) 123.9005 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.236 -DE/DX = 0.0 ! ! D1 D(1,4,5,6) 48.2269 -DE/DX = 0.0 ! ! D2 D(1,4,5,7) -131.7737 -DE/DX = 0.0 ! ! D3 D(2,4,5,6) 179.9999 -DE/DX = 0.0 ! ! D4 D(2,4,5,7) -0.0007 -DE/DX = 0.0 ! ! D5 D(3,4,5,6) -48.2316 -DE/DX = 0.0 ! ! D6 D(3,4,5,7) 131.7678 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.209898 -0.951152 -0.512972 2 1 0 1.218287 1.120130 -0.395416 3 1 0 1.181469 -0.291844 1.124109 4 5 0 0.757464 0.091593 0.010768 5 7 0 -0.702793 0.029351 0.010479 6 1 0 -1.218275 -0.782269 0.328361 7 1 0 -1.299940 0.783803 -0.303689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.074633 0.000000 3 H 1.765087 2.074604 0.000000 4 B 1.251526 1.198012 1.251532 0.000000 5 N 2.212188 2.246130 2.212190 1.461583 0.000000 6 H 2.575342 3.174872 2.575365 2.183586 1.012669 7 H 3.058293 2.542243 3.058270 2.193388 1.012168 6 7 6 H 0.000000 7 H 1.690780 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.203333 -0.703549 -0.882515 2 1 0 1.212424 1.174009 -0.000021 3 1 0 1.203337 -0.703471 0.882572 4 5 0 0.759515 0.064908 -0.000009 5 7 0 -0.700479 -0.003233 -0.000001 6 1 0 -1.209740 -0.878534 0.000007 7 1 0 -1.303571 0.809640 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 93.0473662 22.5801687 20.4830395 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.37886 -6.70536 -0.89493 -0.54503 -0.52858 Alpha occ. eigenvalues -- -0.40356 -0.36606 -0.31056 -0.24873 Alpha virt. eigenvalues -- 0.06080 0.12231 0.17382 0.19202 0.22086 Alpha virt. eigenvalues -- 0.23747 0.43082 0.43590 0.52816 0.64786 Alpha virt. eigenvalues -- 0.69544 0.71078 0.78983 0.81620 0.84518 Alpha virt. eigenvalues -- 0.88060 0.94959 0.98564 1.16958 1.23397 Alpha virt. eigenvalues -- 1.38472 1.39601 1.65044 1.69449 1.74343 Alpha virt. eigenvalues -- 1.86673 2.01873 2.11416 2.11491 2.23882 Alpha virt. eigenvalues -- 2.24082 2.30286 2.44053 2.44277 2.56260 Alpha virt. eigenvalues -- 2.56548 2.65267 2.65684 2.91168 3.02828 Alpha virt. eigenvalues -- 3.11600 3.17309 3.29207 3.49522 3.64691 Alpha virt. eigenvalues -- 4.07322 Beta occ. eigenvalues -- -14.36751 -6.70525 -0.86697 -0.53137 -0.52096 Beta occ. eigenvalues -- -0.38100 -0.30465 -0.30227 Beta virt. eigenvalues -- -0.12983 0.06717 0.12564 0.19169 0.19961 Beta virt. eigenvalues -- 0.22438 0.24645 0.43704 0.44164 0.53164 Beta virt. eigenvalues -- 0.65545 0.71837 0.74049 0.79203 0.84875 Beta virt. eigenvalues -- 0.85229 0.88931 0.96854 1.00536 1.18419 Beta virt. eigenvalues -- 1.24750 1.39047 1.42119 1.67490 1.70346 Beta virt. eigenvalues -- 1.75483 1.89671 2.03885 2.11655 2.14680 Beta virt. eigenvalues -- 2.24900 2.26769 2.32362 2.45063 2.46373 Beta virt. eigenvalues -- 2.58043 2.58977 2.67069 2.67193 2.92001 Beta virt. eigenvalues -- 3.04748 3.14824 3.17940 3.29783 3.50119 Beta virt. eigenvalues -- 3.65098 4.09021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.751385 -0.014101 -0.030708 0.334908 -0.026415 -0.001074 2 H -0.014101 0.697616 -0.014102 0.418724 -0.021081 0.003390 3 H -0.030708 -0.014102 0.751389 0.334898 -0.026415 -0.001074 4 B 0.334908 0.418724 0.334898 3.587043 0.381219 -0.033831 5 N -0.026415 -0.021081 -0.026415 0.381219 6.458676 0.345671 6 H -0.001074 0.003390 -0.001074 -0.033831 0.345671 0.441566 7 H 0.002745 -0.003450 0.002744 -0.030850 0.347086 -0.029095 7 1 H 0.002745 2 H -0.003450 3 H 0.002744 4 B -0.030850 5 N 0.347086 6 H -0.029095 7 H 0.433948 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.295347 -0.001971 -0.059308 0.039398 -0.023496 0.000021 2 H -0.001971 -0.005321 -0.001974 0.002789 0.000415 -0.000118 3 H -0.059308 -0.001974 0.295379 0.039400 -0.023500 0.000021 4 B 0.039398 0.002789 0.039400 -0.033618 -0.069949 0.001593 5 N -0.023496 0.000415 -0.023500 -0.069949 0.686006 -0.002414 6 H 0.000021 -0.000118 0.000021 0.001593 -0.002414 -0.019774 7 H -0.000065 0.000300 -0.000065 0.001621 -0.002036 0.001438 7 1 H -0.000065 2 H 0.000300 3 H -0.000065 4 B 0.001621 5 N -0.002036 6 H 0.001438 7 H -0.022220 Mulliken charges and spin densities: 1 2 1 H -0.016740 0.249927 2 H -0.066995 -0.005880 3 H -0.016733 0.249954 4 B 0.007889 -0.018766 5 N -0.458740 0.565026 6 H 0.274447 -0.019234 7 H 0.276873 -0.021027 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 4 B -0.092579 0.475234 5 N 0.092579 0.524766 Electronic spatial extent (au): = 100.6336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0036 Y= -0.4775 Z= 0.0001 Tot= 3.0413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.3211 YY= -13.7630 ZZ= -15.9435 XY= -0.6087 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0214 YY= 0.5795 ZZ= -1.6009 XY= -0.6087 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3272 YYY= -1.1028 ZZZ= 0.0001 XYY= -6.4107 XXY= -0.6300 XXZ= 0.0001 XZZ= -2.7566 YZZ= -0.1529 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -83.4414 YYYY= -33.4169 ZZZZ= -26.2608 XXXY= -1.6484 XXXZ= 0.0001 YYYX= -0.6346 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -17.8143 XXZZ= -19.6048 YYZZ= -10.1475 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3526 N-N= 3.609732380282D+01 E-N=-2.632556697711D+02 KE= 8.174299073440D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.10219 456.78377 162.99180 152.36667 2 H(1) -0.00099 -4.43958 -1.58415 -1.48088 3 H(1) 0.10220 456.83365 163.00960 152.38330 4 B(11) -0.03170 -45.47434 -16.22637 -15.16861 5 N(14) 0.08520 27.52901 9.82303 9.18269 6 H(1) -0.00896 -40.03537 -14.28561 -13.35436 7 H(1) -0.00957 -42.79838 -15.27153 -14.27600 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003266 0.010147 -0.006881 2 Atom -0.005547 0.011596 -0.006049 3 Atom -0.003266 0.010144 -0.006879 4 Atom -0.024841 -0.058099 0.082941 5 Atom -0.614511 -0.618611 1.233122 6 Atom -0.024828 0.039455 -0.014627 7 Atom -0.014833 0.027740 -0.012908 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.011292 -0.008712 0.012524 2 Atom 0.007004 0.000000 0.000000 3 Atom -0.011291 0.008713 -0.012526 4 Atom -0.003865 0.000000 0.000000 5 Atom -0.004684 0.000017 0.000001 6 Atom 0.055703 0.000000 -0.000001 7 Atom -0.065198 0.000000 0.000001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0147 -7.819 -2.790 -2.608 0.4203 -0.2492 0.8725 1 H(1) Bbb -0.0094 -5.013 -1.789 -1.672 0.7825 0.5864 -0.2095 Bcc 0.0241 12.832 4.579 4.280 -0.4594 0.7708 0.4415 Baa -0.0080 -4.293 -1.532 -1.432 0.9419 -0.3359 0.0000 2 H(1) Bbb -0.0060 -3.227 -1.152 -1.076 0.0000 0.0000 1.0000 Bcc 0.0141 7.520 2.683 2.508 0.3359 0.9419 0.0000 Baa -0.0147 -7.819 -2.790 -2.608 -0.4203 0.2493 0.8725 3 H(1) Bbb -0.0094 -5.013 -1.789 -1.672 0.7825 0.5864 0.2094 Bcc 0.0241 12.833 4.579 4.280 -0.4594 0.7707 -0.4415 Baa -0.0585 -10.023 -3.577 -3.343 0.1139 0.9935 0.0000 4 B(11) Bbb -0.0244 -4.177 -1.491 -1.393 0.9935 -0.1139 0.0000 Bcc 0.0829 14.201 5.067 4.737 0.0000 0.0000 1.0000 Baa -0.6217 -23.977 -8.555 -7.998 0.5473 0.8369 0.0000 5 N(14) Bbb -0.6114 -23.582 -8.415 -7.866 0.8369 -0.5473 0.0000 Bcc 1.2331 47.559 16.970 15.864 0.0000 0.0000 1.0000 Baa -0.0570 -30.411 -10.852 -10.144 0.8660 -0.5001 0.0000 6 H(1) Bbb -0.0146 -7.804 -2.785 -2.603 0.0000 0.0000 1.0000 Bcc 0.0716 38.216 13.636 12.747 0.5001 0.8660 0.0000 Baa -0.0621 -33.150 -11.829 -11.058 0.8094 0.5872 0.0000 7 H(1) Bbb -0.0129 -6.887 -2.457 -2.297 0.0000 0.0000 1.0000 Bcc 0.0750 40.037 14.286 13.355 -0.5872 0.8094 0.0000 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-104|FOpt|UB3LYP|6-31G(d,p)|B1H5N1(2)|BD316| 03-May-2018|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine||New BH3NH3 321G||0,2|H,1.2098975619,-0.9511522622,-0. 5129723854|H,1.2182868751,1.1201302722,-0.3954160815|H,1.1814691767,-0 .2918437406,1.1241093388|B,0.7574641023,0.0915928235,0.0107677586|N,-0 .7027933713,0.0293511677,0.0104792135|H,-1.2182752313,-0.7822691119,0. 3283609821|H,-1.2999401135,0.7838028514,-0.303688826||Version=EM64W-G0 9RevD.01|State=2-A|HF=-82.5691909|S2=0.756298|S2-1=0.|S2A=0.750025|RMS D=3.798e-009|RMSF=1.022e-006|Dipole=-1.1828703,-0.1734776,0.0493366|Qu adrupole=0.7523579,0.2052787,-0.9576366,-0.4101629,0.1989255,-0.569092 9|PG=C01 [X(B1H5N1)]||@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 14 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 15:11:29 2018.