Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8288. 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 09-May-2018 ****************************************** %chk=H:\3rdyearlab\nh3bh3\nh3bh3_631g_opt.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # opt ub3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/14=-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=-5,116=2/1,2,3; 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; 1/14=-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=-5,116=2/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------------ nh3bh3 6-31g ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 H 0.9989 -0.00063 0.9916 H 1.03987 -0.8358 -0.45969 H 1.03981 0.83643 -0.45864 N 0.66706 0.00001 0.00905 B -0.9819 0. -0.12423 H -1.41929 1.05747 0.24231 H -1.41923 -1.05751 0.24227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0371 estimate D2E/DX2 ! ! R2 R(2,4) 1.0282 estimate D2E/DX2 ! ! R3 R(3,4) 1.0282 estimate D2E/DX2 ! ! R4 R(4,5) 1.6543 estimate D2E/DX2 ! ! R5 R(5,6) 1.2016 estimate D2E/DX2 ! ! R6 R(5,7) 1.2016 estimate D2E/DX2 ! ! A1 A(1,4,2) 108.3844 estimate D2E/DX2 ! ! A2 A(1,4,3) 108.3868 estimate D2E/DX2 ! ! A3 A(1,4,5) 113.282 estimate D2E/DX2 ! ! A4 A(2,4,3) 108.8105 estimate D2E/DX2 ! ! A5 A(2,4,5) 108.9453 estimate D2E/DX2 ! ! A6 A(3,4,5) 108.9468 estimate D2E/DX2 ! ! A7 A(4,5,6) 109.7694 estimate D2E/DX2 ! ! A8 A(4,5,7) 109.7668 estimate D2E/DX2 ! ! A9 A(6,5,7) 123.2972 estimate D2E/DX2 ! ! D1 D(1,4,5,6) 69.2909 estimate D2E/DX2 ! ! D2 D(1,4,5,7) -69.2175 estimate D2E/DX2 ! ! D3 D(2,4,5,6) -169.9976 estimate D2E/DX2 ! ! D4 D(2,4,5,7) 51.494 estimate D2E/DX2 ! ! D5 D(3,4,5,6) -51.4249 estimate D2E/DX2 ! ! D6 D(3,4,5,7) 170.0667 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 0.998897 -0.000627 0.991597 2 1 0 1.039871 -0.835799 -0.459690 3 1 0 1.039808 0.836430 -0.458638 4 7 0 0.667063 0.000005 0.009045 5 5 0 -0.981902 0.000000 -0.124230 6 1 0 -1.419285 1.057468 0.242306 7 1 0 -1.419226 -1.057511 0.242266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.674940 0.000000 3 H 1.674969 1.672229 0.000000 4 N 1.037074 1.028235 1.028238 0.000000 5 B 2.273463 2.213292 2.213313 1.654342 0.000000 6 H 2.743831 3.181934 2.566577 2.350635 1.201620 7 H 2.743323 2.566916 3.182000 2.350603 1.201624 6 7 6 H 0.000000 7 H 2.114979 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 0.998897 -0.000627 0.991597 2 1 0 1.039871 -0.835799 -0.459690 3 1 0 1.039808 0.836430 -0.458638 4 7 0 0.667063 0.000005 0.009045 5 5 0 -0.981902 0.000000 -0.124230 6 1 0 -1.419285 1.057468 0.242306 7 1 0 -1.419226 -1.057511 0.242266 --------------------------------------------------------------------- Rotational constants (GHZ): 94.8442592 19.6413085 18.2261275 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 35.4118694604 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= 1.42D-02 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) = -82.5488748200 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0106 = 0.0000 = 0.0000 = 0.5000 = 0.7524 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7524, 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 -- -14.42079 -6.68664 -0.94524 -0.54924 -0.54653 Alpha occ. eigenvalues -- -0.49740 -0.34221 -0.28085 -0.10731 Alpha virt. eigenvalues -- 0.02453 0.09841 0.10200 0.19463 0.22071 Alpha virt. eigenvalues -- 0.24504 0.45348 0.46899 0.48291 0.54589 Alpha virt. eigenvalues -- 0.66607 0.68217 0.73647 0.79204 0.79323 Alpha virt. eigenvalues -- 0.83696 0.95765 0.97437 1.19466 1.20306 Alpha virt. eigenvalues -- 1.32437 1.51253 1.52153 1.61372 1.70802 Alpha virt. eigenvalues -- 1.71019 1.99083 2.14485 2.16468 2.26622 Alpha virt. eigenvalues -- 2.27821 2.33840 2.33901 2.37193 2.57117 Alpha virt. eigenvalues -- 2.60052 2.68284 2.86679 2.87760 3.10042 Alpha virt. eigenvalues -- 3.15906 3.23124 3.33728 3.35212 3.59350 Alpha virt. eigenvalues -- 4.07172 Beta occ. eigenvalues -- -14.42095 -6.67746 -0.94390 -0.54859 -0.54252 Beta occ. eigenvalues -- -0.48271 -0.33202 -0.27455 Beta virt. eigenvalues -- 0.02190 0.04114 0.10161 0.10240 0.20987 Beta virt. eigenvalues -- 0.23744 0.26026 0.46071 0.47992 0.53080 Beta virt. eigenvalues -- 0.57419 0.67504 0.68640 0.74380 0.79322 Beta virt. eigenvalues -- 0.79510 0.84089 0.96878 0.98384 1.21541 Beta virt. eigenvalues -- 1.22574 1.34520 1.52190 1.55986 1.63282 Beta virt. eigenvalues -- 1.72135 1.73791 1.99364 2.14843 2.16554 Beta virt. eigenvalues -- 2.26663 2.28279 2.34632 2.34845 2.37924 Beta virt. eigenvalues -- 2.57913 2.60546 2.68532 2.86864 2.87997 Beta virt. eigenvalues -- 3.10359 3.16568 3.23645 3.34188 3.35361 Beta virt. eigenvalues -- 3.61835 4.07359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.479873 -0.021657 -0.021643 0.296894 -0.025996 -0.000752 2 H -0.021657 0.409728 -0.020079 0.338950 -0.017864 0.002656 3 H -0.021643 -0.020079 0.409724 0.338931 -0.017847 -0.001208 4 N 0.296894 0.338950 0.338931 6.500323 0.166254 -0.028800 5 B -0.025996 -0.017864 -0.017847 0.166254 4.197475 0.415120 6 H -0.000752 0.002656 -0.001208 -0.028800 0.415120 0.732420 7 H -0.000755 -0.001204 0.002655 -0.028805 0.415122 -0.020958 7 1 H -0.000755 2 H -0.001204 3 H 0.002655 4 N -0.028805 5 B 0.415122 6 H -0.020958 7 H 0.732429 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.103515 -0.003492 -0.003474 -0.036129 -0.019470 -0.002312 2 H -0.003492 0.001882 0.000142 0.006069 -0.004412 -0.000107 3 H -0.003474 0.000142 0.001866 0.006043 -0.004388 0.000035 4 N -0.036129 0.006069 0.006043 0.020126 -0.030632 0.002063 5 B -0.019470 -0.004412 -0.004388 -0.030632 1.147636 -0.000554 6 H -0.002312 -0.000107 0.000035 0.002063 -0.000554 -0.047359 7 H -0.002313 0.000037 -0.000108 0.002063 -0.000548 0.001336 7 1 H -0.002313 2 H 0.000037 3 H -0.000108 4 N 0.002063 5 B -0.000548 6 H 0.001336 7 H -0.047365 Mulliken charges and spin densities: 1 2 1 H 0.294037 0.036326 2 H 0.309470 0.000119 3 H 0.309466 0.000116 4 N -0.583748 -0.030397 5 B -0.132264 1.087631 6 H -0.098477 -0.046897 7 H -0.098484 -0.046898 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 4 N 0.329225 0.006164 5 B -0.329225 0.993836 Electronic spatial extent (au): = 106.7383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5543 Y= 0.0000 Z= 0.5287 Tot= 5.5794 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2603 YY= -14.5750 ZZ= -14.9420 XY= 0.0000 XZ= -0.6391 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0012 YY= 0.6841 ZZ= 0.3171 XY= 0.0000 XZ= -0.6391 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.7973 YYY= 0.0024 ZZZ= 3.3188 XYY= 8.0414 XXY= 0.0000 XXZ= 0.6012 XZZ= 7.9545 YZZ= -0.0022 YYZ= -0.6670 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.4286 YYYY= -34.1294 ZZZZ= -24.4034 XXXY= 0.0000 XXXZ= -1.8438 YYYX= 0.0024 YYYZ= 0.0001 ZZZX= -0.9425 ZZZY= 0.0000 XXYY= -23.0402 XXZZ= -21.7631 YYZZ= -9.8170 XXYZ= 0.0003 YYXZ= -1.7823 ZZXY= -0.0022 N-N= 3.541186946036D+01 E-N=-2.615490469913D+02 KE= 8.168041311064D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.01857 82.99731 29.61550 27.68492 2 H(1) 0.00241 10.75422 3.83737 3.58722 3 H(1) 0.00240 10.70554 3.82000 3.57099 4 N(14) 0.02648 8.55647 3.05316 2.85413 5 B(11) 0.18150 260.33292 92.89326 86.83772 6 H(1) -0.00612 -27.35052 -9.75934 -9.12315 7 H(1) -0.00612 -27.35077 -9.75943 -9.12324 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.010267 -0.007547 -0.002720 2 Atom 0.013890 -0.005874 -0.008016 3 Atom 0.013881 -0.005868 -0.008013 4 Atom 0.005670 -0.001108 -0.004562 5 Atom -0.218721 -0.210248 0.428969 6 Atom -0.029173 0.017647 0.011527 7 Atom -0.029176 0.017652 0.011524 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000004 0.007178 -0.000002 2 Atom -0.010420 0.001908 0.000421 3 Atom 0.010420 0.001918 -0.000412 4 Atom 0.000006 0.000267 0.000017 5 Atom 0.000001 0.025350 -0.000016 6 Atom -0.024798 -0.004526 0.014416 7 Atom 0.024795 -0.004524 -0.014416 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0075 -4.027 -1.437 -1.343 0.0000 1.0000 0.0004 1 H(1) Bbb -0.0059 -3.151 -1.124 -1.051 -0.4057 -0.0004 0.9140 Bcc 0.0135 7.178 2.561 2.394 0.9140 -0.0002 0.4057 Baa -0.0108 -5.778 -2.062 -1.927 0.3835 0.8392 -0.3856 2 H(1) Bbb -0.0076 -4.074 -1.454 -1.359 0.1009 0.3770 0.9207 Bcc 0.0185 9.852 3.515 3.286 0.9180 -0.3920 0.0599 Baa -0.0108 -5.775 -2.061 -1.926 -0.3839 0.8393 0.3851 3 H(1) Bbb -0.0076 -4.074 -1.454 -1.359 0.1003 -0.3767 0.9209 Bcc 0.0185 9.849 3.514 3.285 0.9179 0.3921 0.0604 Baa -0.0046 -0.176 -0.063 -0.059 -0.0261 -0.0048 0.9996 4 N(14) Bbb -0.0011 -0.043 -0.015 -0.014 -0.0011 1.0000 0.0048 Bcc 0.0057 0.219 0.078 0.073 0.9997 0.0010 0.0261 Baa -0.2197 -37.618 -13.423 -12.548 0.9992 -0.0001 -0.0390 5 B(11) Bbb -0.2102 -35.998 -12.845 -12.007 0.0001 1.0000 0.0000 Bcc 0.4300 73.615 26.268 24.555 0.0390 0.0000 0.9992 Baa -0.0399 -21.297 -7.599 -7.104 0.9150 0.4022 -0.0322 6 H(1) Bbb 0.0028 1.470 0.524 0.490 0.2293 -0.4525 0.8618 Bcc 0.0372 19.828 7.075 6.614 -0.3321 0.7959 0.5062 Baa -0.0399 -21.297 -7.599 -7.104 0.9150 -0.4022 -0.0322 7 H(1) Bbb 0.0028 1.469 0.524 0.490 0.2292 0.4524 0.8618 Bcc 0.0372 19.828 7.075 6.614 0.3320 0.7960 -0.5062 --------------------------------------------------------------------------------- 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 0.000358569 0.000008520 -0.008711907 2 1 -0.001073310 0.008066162 0.004507435 3 1 -0.001073646 -0.008074262 0.004498156 4 7 -0.003674804 -0.000000474 0.000507584 5 5 0.002648323 -0.000000579 -0.001087625 6 1 0.001408040 -0.001033769 0.000144748 7 1 0.001406827 0.001034402 0.000141609 ------------------------------------------------------------------- Cartesian Forces: Max 0.008711907 RMS 0.003633426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009003161 RMS 0.003828538 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 --- 0.00230 0.02568 0.06782 0.07299 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20387 Eigenvalues --- 0.24547 0.24547 0.41722 0.43049 0.43050 RFO step: Lambda=-1.05341098D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01774873 RMS(Int)= 0.00036109 Iteration 2 RMS(Cart)= 0.00033862 RMS(Int)= 0.00024481 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00024481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95979 -0.00814 0.00000 -0.01946 -0.01946 1.94033 R2 1.94308 -0.00900 0.00000 -0.02086 -0.02086 1.92223 R3 1.94309 -0.00900 0.00000 -0.02086 -0.02086 1.92223 R4 3.12625 -0.00538 0.00000 -0.02626 -0.02626 3.10000 R5 2.27073 -0.00138 0.00000 -0.00559 -0.00559 2.26514 R6 2.27074 -0.00138 0.00000 -0.00559 -0.00559 2.26515 A1 1.89166 -0.00265 0.00000 -0.01526 -0.01541 1.87626 A2 1.89171 -0.00265 0.00000 -0.01528 -0.01543 1.87627 A3 1.97714 0.00340 0.00000 0.02231 0.02215 1.99930 A4 1.89910 -0.00232 0.00000 -0.01691 -0.01695 1.88215 A5 1.90145 0.00197 0.00000 0.01169 0.01158 1.91304 A6 1.90148 0.00197 0.00000 0.01167 0.01157 1.91305 A7 1.91584 -0.00149 0.00000 -0.01793 -0.01839 1.89744 A8 1.91579 -0.00149 0.00000 -0.01791 -0.01837 1.89743 A9 2.15194 0.00120 0.00000 -0.00558 -0.00631 2.14563 D1 1.20935 -0.00056 0.00000 -0.02127 -0.02109 1.18826 D2 -1.20807 0.00056 0.00000 0.02068 0.02050 -1.18757 D3 -2.96702 -0.00031 0.00000 -0.01781 -0.01759 -2.98461 D4 0.89874 0.00081 0.00000 0.02414 0.02400 0.92274 D5 -0.89753 -0.00082 0.00000 -0.02469 -0.02455 -0.92208 D6 2.96822 0.00031 0.00000 0.01726 0.01704 2.98527 Item Value Threshold Converged? Maximum Force 0.009003 0.000450 NO RMS Force 0.003829 0.000300 NO Maximum Displacement 0.029592 0.001800 NO RMS Displacement 0.017926 0.001200 NO Predicted change in Energy=-5.269750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.991656 -0.000483 0.977813 2 1 0 1.036001 -0.821840 -0.450668 3 1 0 1.035959 0.822341 -0.449838 4 7 0 0.651404 0.000009 0.009051 5 5 0 -0.982295 0.000029 -0.139593 6 1 0 -1.403763 1.053038 0.248128 7 1 0 -1.403735 -1.053128 0.247763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.648378 0.000000 3 H 1.648389 1.644181 0.000000 4 N 1.026777 1.017198 1.017198 0.000000 5 B 2.268276 2.201308 2.201317 1.640447 0.000000 6 H 2.716685 3.155302 2.548062 2.321581 1.198662 7 H 2.716419 2.548257 3.155334 2.321568 1.198664 6 7 6 H 0.000000 7 H 2.106166 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 1.002225 -0.000330 0.976369 2 1 0 1.039346 -0.821923 -0.452182 3 1 0 1.039308 0.822258 -0.451623 4 7 0 0.657079 0.000002 0.009341 5 5 0 -0.977351 0.000000 -0.131040 6 1 0 -1.396852 1.053073 0.258634 7 1 0 -1.396827 -1.053093 0.258616 --------------------------------------------------------------------- Rotational constants (GHZ): 96.2545452 19.9665253 18.5419335 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 35.7129786296 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= 1.36D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\3rdyearlab\nh3bh3\nh3bh3_631g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 -0.000689 0.000003 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 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) = -82.5493934673 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7522 S= 0.5011 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7522, 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 0.000690610 0.000001195 0.000293998 2 1 0.001081420 -0.000511621 -0.000188797 3 1 0.001081206 0.000511677 -0.000188834 4 7 -0.003788108 -0.000001084 -0.000543830 5 5 0.002314158 -0.000000298 0.000801605 6 1 -0.000689411 0.000318893 -0.000086125 7 1 -0.000689875 -0.000318762 -0.000088016 ------------------------------------------------------------------- Cartesian Forces: Max 0.003788108 RMS 0.001097829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000987926 RMS 0.000639555 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= -5.19D-04 DEPred=-5.27D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 8.30D-02 DXNew= 5.0454D-01 2.4886D-01 Trust test= 9.84D-01 RLast= 8.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.03090 0.06556 0.07182 0.13871 Eigenvalues --- 0.16000 0.16000 0.16000 0.16634 0.19758 Eigenvalues --- 0.24547 0.24787 0.41900 0.43050 0.46755 RFO step: Lambda=-5.47849506D-05 EMin= 2.29999792D-03 Quartic linear search produced a step of -0.02614. Iteration 1 RMS(Cart)= 0.00534823 RMS(Int)= 0.00004843 Iteration 2 RMS(Cart)= 0.00003720 RMS(Int)= 0.00003377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94033 0.00051 0.00051 -0.00029 0.00022 1.94055 R2 1.92223 0.00091 0.00055 0.00048 0.00102 1.92325 R3 1.92223 0.00091 0.00055 0.00048 0.00102 1.92325 R4 3.10000 -0.00099 0.00069 -0.00672 -0.00604 3.09396 R5 2.26514 0.00049 0.00015 0.00154 0.00169 2.26683 R6 2.26515 0.00049 0.00015 0.00154 0.00168 2.26683 A1 1.87626 -0.00068 0.00040 -0.00553 -0.00513 1.87112 A2 1.87627 -0.00068 0.00040 -0.00555 -0.00515 1.87113 A3 1.99930 0.00035 -0.00058 0.00361 0.00303 2.00232 A4 1.88215 -0.00071 0.00044 -0.00519 -0.00476 1.87739 A5 1.91304 0.00080 -0.00030 0.00586 0.00555 1.91859 A6 1.91305 0.00080 -0.00030 0.00585 0.00554 1.91859 A7 1.89744 0.00086 0.00048 0.00761 0.00802 1.90546 A8 1.89743 0.00086 0.00048 0.00762 0.00803 1.90546 A9 2.14563 -0.00068 0.00017 0.00143 0.00149 2.14712 D1 1.18826 0.00027 0.00055 0.00709 0.00766 1.19593 D2 -1.18757 -0.00027 -0.00054 -0.00765 -0.00821 -1.19578 D3 -2.98461 0.00022 0.00046 0.00677 0.00725 -2.97736 D4 0.92274 -0.00031 -0.00063 -0.00797 -0.00862 0.91411 D5 -0.92208 0.00031 0.00064 0.00743 0.00810 -0.91398 D6 2.98527 -0.00022 -0.00045 -0.00731 -0.00777 2.97750 Item Value Threshold Converged? Maximum Force 0.000988 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.011494 0.001800 NO RMS Displacement 0.005329 0.001200 NO Predicted change in Energy=-2.809964D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.996914 -0.000359 0.975816 2 1 0 1.038695 -0.820906 -0.450231 3 1 0 1.038685 0.821293 -0.449600 4 7 0 0.650331 0.000015 0.009178 5 5 0 -0.980693 0.000056 -0.133510 6 1 0 -1.409358 1.054226 0.245836 7 1 0 -1.409347 -1.054360 0.245167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645799 0.000000 3 H 1.645804 1.642199 0.000000 4 N 1.026893 1.017740 1.017740 0.000000 5 B 2.267495 2.202775 2.202777 1.637253 0.000000 6 H 2.726750 3.161264 2.555543 2.325873 1.199555 7 H 2.726693 2.555579 3.161271 2.325869 1.199555 6 7 6 H 0.000000 7 H 2.108586 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 1.005642 -0.000070 0.974758 2 1 0 1.042884 -0.821065 -0.451157 3 1 0 1.042877 0.821134 -0.451043 4 7 0 0.655985 0.000001 0.009227 5 5 0 -0.975485 0.000000 -0.128271 6 1 0 -1.402940 1.054290 0.252106 7 1 0 -1.402932 -1.054296 0.252100 --------------------------------------------------------------------- Rotational constants (GHZ): 96.5384740 19.9840805 18.5440274 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 35.7181618237 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= 1.37D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\3rdyearlab\nh3bh3\nh3bh3_631g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000073 0.000260 0.000002 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7522 S= 0.5011 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) = -82.5494294431 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5011 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, 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 0.000575233 0.000000270 0.000779833 2 1 0.000437891 -0.000465122 -0.000202232 3 1 0.000438053 0.000465533 -0.000201791 4 7 -0.002526697 -0.000000628 -0.000483398 5 5 0.001166132 -0.000000226 0.000175361 6 1 -0.000045243 -0.000099380 -0.000033715 7 1 -0.000045368 0.000099553 -0.000034058 ------------------------------------------------------------------- Cartesian Forces: Max 0.002526697 RMS 0.000685636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001080847 RMS 0.000389267 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= -3.60D-05 DEPred=-2.81D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9398D-02 Trust test= 1.28D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.03016 0.06510 0.07121 0.08757 Eigenvalues --- 0.16000 0.16000 0.16010 0.16623 0.20645 Eigenvalues --- 0.24547 0.26090 0.42957 0.43050 0.45959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.60706623D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42298 -0.42298 Iteration 1 RMS(Cart)= 0.00201233 RMS(Int)= 0.00002265 Iteration 2 RMS(Cart)= 0.00000817 RMS(Int)= 0.00002155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94055 0.00093 0.00009 0.00255 0.00264 1.94319 R2 1.92325 0.00063 0.00043 0.00130 0.00173 1.92498 R3 1.92325 0.00063 0.00043 0.00130 0.00174 1.92498 R4 3.09396 -0.00108 -0.00255 -0.00748 -0.01004 3.08392 R5 2.26683 -0.00008 0.00071 -0.00092 -0.00020 2.26663 R6 2.26683 -0.00008 0.00071 -0.00092 -0.00020 2.26663 A1 1.87112 -0.00025 -0.00217 -0.00197 -0.00415 1.86697 A2 1.87113 -0.00025 -0.00218 -0.00198 -0.00417 1.86696 A3 2.00232 0.00027 0.00128 0.00261 0.00388 2.00620 A4 1.87739 -0.00017 -0.00201 -0.00130 -0.00332 1.87407 A5 1.91859 0.00018 0.00235 0.00114 0.00348 1.92207 A6 1.91859 0.00018 0.00234 0.00114 0.00347 1.92206 A7 1.90546 0.00011 0.00339 -0.00053 0.00282 1.90828 A8 1.90546 0.00011 0.00340 -0.00053 0.00283 1.90829 A9 2.14712 -0.00011 0.00063 -0.00085 -0.00028 2.14683 D1 1.19593 0.00002 0.00324 -0.00110 0.00216 1.19808 D2 -1.19578 -0.00002 -0.00347 0.00101 -0.00248 -1.19826 D3 -2.97736 0.00002 0.00306 -0.00099 0.00209 -2.97528 D4 0.91411 -0.00002 -0.00365 0.00112 -0.00255 0.91156 D5 -0.91398 0.00002 0.00343 -0.00120 0.00225 -0.91173 D6 2.97750 -0.00002 -0.00329 0.00091 -0.00239 2.97511 Item Value Threshold Converged? Maximum Force 0.001081 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.005890 0.001800 NO RMS Displacement 0.002013 0.001200 NO Predicted change in Energy=-1.070454D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.998818 -0.000286 0.975495 2 1 0 1.038794 -0.820679 -0.449932 3 1 0 1.038801 0.821000 -0.449414 4 7 0 0.647214 0.000018 0.009183 5 5 0 -0.978636 0.000071 -0.131702 6 1 0 -1.409883 1.054037 0.244936 7 1 0 -1.409883 -1.054196 0.244091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645139 0.000000 3 H 1.645137 1.641680 0.000000 4 N 1.028292 1.018658 1.018658 0.000000 5 B 2.266321 2.201119 2.201117 1.631943 0.000000 6 H 2.728947 3.161237 2.555871 2.323399 1.199447 7 H 2.729014 2.555820 3.161228 2.323402 1.199447 6 7 6 H 0.000000 7 H 2.108234 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 1.007735 0.000084 0.974440 2 1 0 1.043795 -0.820883 -0.450761 3 1 0 1.043806 0.820797 -0.450903 4 7 0 0.653479 0.000000 0.009097 5 5 0 -0.972752 0.000000 -0.127322 6 1 0 -1.402961 1.054119 0.250074 7 1 0 -1.402967 -1.054115 0.250078 --------------------------------------------------------------------- Rotational constants (GHZ): 96.6639988 20.0650313 18.6112575 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 35.7497434701 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= 1.37D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\3rdyearlab\nh3bh3\nh3bh3_631g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 0.000043 0.000002 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5011 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) = -82.5494414053 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, 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 0.000141000 -0.000000373 0.000315441 2 1 -0.000065639 -0.000059861 -0.000009956 3 1 -0.000065504 0.000060080 -0.000009787 4 7 -0.000220162 0.000000170 -0.000264207 5 5 0.000231907 -0.000000048 -0.000019709 6 1 -0.000010847 -0.000055250 -0.000006129 7 1 -0.000010756 0.000055281 -0.000005653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315441 RMS 0.000122324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344590 RMS 0.000098837 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= -1.20D-05 DEPred=-1.07D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 5.0454D-01 4.7151D-02 Trust test= 1.12D+00 RLast= 1.57D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.02960 0.06466 0.07086 0.08414 Eigenvalues --- 0.16000 0.16000 0.16261 0.16550 0.20500 Eigenvalues --- 0.24547 0.26217 0.42852 0.43050 0.44519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.00623196D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17556 -0.23115 0.05559 Iteration 1 RMS(Cart)= 0.00061115 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94319 0.00034 0.00045 0.00052 0.00098 1.94417 R2 1.92498 0.00003 0.00025 -0.00014 0.00011 1.92509 R3 1.92498 0.00003 0.00025 -0.00014 0.00011 1.92509 R4 3.08392 -0.00021 -0.00143 -0.00033 -0.00176 3.08217 R5 2.26663 -0.00005 -0.00013 -0.00003 -0.00015 2.26647 R6 2.26663 -0.00005 -0.00013 -0.00002 -0.00015 2.26647 A1 1.86697 0.00002 -0.00044 0.00024 -0.00021 1.86676 A2 1.86696 0.00002 -0.00045 0.00024 -0.00021 1.86676 A3 2.00620 0.00007 0.00051 0.00032 0.00083 2.00703 A4 1.87407 0.00009 -0.00032 0.00057 0.00025 1.87432 A5 1.92207 -0.00010 0.00030 -0.00065 -0.00034 1.92172 A6 1.92206 -0.00010 0.00030 -0.00064 -0.00034 1.92172 A7 1.90828 0.00003 0.00005 0.00061 0.00066 1.90895 A8 1.90829 0.00003 0.00005 0.00061 0.00066 1.90895 A9 2.14683 -0.00005 -0.00013 -0.00016 -0.00028 2.14655 D1 1.19808 0.00000 -0.00005 0.00050 0.00045 1.19854 D2 -1.19826 0.00000 0.00002 -0.00037 -0.00034 -1.19860 D3 -2.97528 0.00000 -0.00004 0.00054 0.00051 -2.97477 D4 0.91156 0.00000 0.00003 -0.00032 -0.00029 0.91128 D5 -0.91173 0.00000 -0.00006 0.00046 0.00040 -0.91134 D6 2.97511 0.00000 0.00001 -0.00041 -0.00040 2.97471 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.001382 0.001800 YES RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-4.405337D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0283 -DE/DX = 0.0003 ! ! R2 R(2,4) 1.0187 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0187 -DE/DX = 0.0 ! ! R4 R(4,5) 1.6319 -DE/DX = -0.0002 ! ! R5 R(5,6) 1.1994 -DE/DX = 0.0 ! ! R6 R(5,7) 1.1994 -DE/DX = 0.0 ! ! A1 A(1,4,2) 106.9694 -DE/DX = 0.0 ! ! A2 A(1,4,3) 106.9691 -DE/DX = 0.0 ! ! A3 A(1,4,5) 114.947 -DE/DX = 0.0001 ! ! A4 A(2,4,3) 107.3762 -DE/DX = 0.0001 ! ! A5 A(2,4,5) 110.1262 -DE/DX = -0.0001 ! ! A6 A(3,4,5) 110.1261 -DE/DX = -0.0001 ! ! A7 A(4,5,6) 109.3365 -DE/DX = 0.0 ! ! A8 A(4,5,7) 109.3367 -DE/DX = 0.0 ! ! A9 A(6,5,7) 123.0044 -DE/DX = 0.0 ! ! D1 D(1,4,5,6) 68.6451 -DE/DX = 0.0 ! ! D2 D(1,4,5,7) -68.6552 -DE/DX = 0.0 ! ! D3 D(2,4,5,6) -170.4709 -DE/DX = 0.0 ! ! D4 D(2,4,5,7) 52.2288 -DE/DX = 0.0 ! ! D5 D(3,4,5,6) -52.2385 -DE/DX = 0.0 ! ! D6 D(3,4,5,7) 170.4612 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.998818 -0.000286 0.975495 2 1 0 1.038794 -0.820679 -0.449932 3 1 0 1.038801 0.821000 -0.449414 4 7 0 0.647214 0.000018 0.009183 5 5 0 -0.978636 0.000071 -0.131702 6 1 0 -1.409883 1.054037 0.244936 7 1 0 -1.409883 -1.054196 0.244091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645139 0.000000 3 H 1.645137 1.641680 0.000000 4 N 1.028292 1.018658 1.018658 0.000000 5 B 2.266321 2.201119 2.201117 1.631943 0.000000 6 H 2.728947 3.161237 2.555871 2.323399 1.199447 7 H 2.729014 2.555820 3.161228 2.323402 1.199447 6 7 6 H 0.000000 7 H 2.108234 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 1.007735 0.000084 0.974440 2 1 0 1.043795 -0.820883 -0.450761 3 1 0 1.043806 0.820797 -0.450903 4 7 0 0.653479 0.000000 0.009097 5 5 0 -0.972752 0.000000 -0.127322 6 1 0 -1.402961 1.054119 0.250074 7 1 0 -1.402967 -1.054115 0.250078 --------------------------------------------------------------------- Rotational constants (GHZ): 96.6639988 20.0650313 18.6112575 ********************************************************************** 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 -- -14.41988 -6.68487 -0.95250 -0.55169 -0.54885 Alpha occ. eigenvalues -- -0.50490 -0.34278 -0.28028 -0.10808 Alpha virt. eigenvalues -- 0.02670 0.10019 0.10373 0.20058 0.22470 Alpha virt. eigenvalues -- 0.24489 0.45348 0.47098 0.48287 0.54441 Alpha virt. eigenvalues -- 0.66463 0.67665 0.75278 0.79590 0.79720 Alpha virt. eigenvalues -- 0.83947 0.96016 0.97423 1.19525 1.20144 Alpha virt. eigenvalues -- 1.33312 1.51773 1.51787 1.62128 1.71527 Alpha virt. eigenvalues -- 1.71580 2.00456 2.17011 2.19174 2.26086 Alpha virt. eigenvalues -- 2.28529 2.33367 2.33577 2.38013 2.57365 Alpha virt. eigenvalues -- 2.60561 2.73240 2.87896 2.89211 3.11716 Alpha virt. eigenvalues -- 3.16137 3.24013 3.35640 3.37467 3.59194 Alpha virt. eigenvalues -- 4.07985 Beta occ. eigenvalues -- -14.42007 -6.67568 -0.95107 -0.55098 -0.54461 Beta occ. eigenvalues -- -0.49071 -0.33223 -0.27393 Beta virt. eigenvalues -- 0.02320 0.04116 0.10336 0.10469 0.21426 Beta virt. eigenvalues -- 0.24265 0.26050 0.46074 0.48249 0.52938 Beta virt. eigenvalues -- 0.57367 0.67396 0.68099 0.76046 0.79721 Beta virt. eigenvalues -- 0.79904 0.84323 0.97139 0.98404 1.21523 Beta virt. eigenvalues -- 1.22330 1.35401 1.52723 1.55602 1.64276 Beta virt. eigenvalues -- 1.72679 1.74359 2.00758 2.17381 2.19272 Beta virt. eigenvalues -- 2.26143 2.28998 2.34127 2.34575 2.38772 Beta virt. eigenvalues -- 2.58193 2.61086 2.73504 2.88100 2.89459 Beta virt. eigenvalues -- 3.12054 3.16813 3.24573 3.36144 3.37613 Beta virt. eigenvalues -- 3.61674 4.08192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.488605 -0.023353 -0.023355 0.295838 -0.026136 -0.000903 2 H -0.023353 0.413594 -0.021017 0.341445 -0.018908 0.002947 3 H -0.023355 -0.021017 0.413595 0.341447 -0.018911 -0.001449 4 N 0.295838 0.341445 0.341447 6.480658 0.172220 -0.029942 5 B -0.026136 -0.018908 -0.018911 0.172220 4.190802 0.415615 6 H -0.000903 0.002947 -0.001449 -0.029942 0.415615 0.735518 7 H -0.000902 -0.001450 0.002947 -0.029941 0.415615 -0.020949 7 1 H -0.000902 2 H -0.001450 3 H 0.002947 4 N -0.029941 5 B 0.415615 6 H -0.020949 7 H 0.735517 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.112550 -0.004598 -0.004601 -0.039189 -0.019750 -0.002495 2 H -0.004598 0.002534 0.000304 0.007088 -0.005225 -0.000101 3 H -0.004601 0.000304 0.002537 0.007092 -0.005228 0.000109 4 N -0.039189 0.007088 0.007092 0.019440 -0.029347 0.002087 5 B -0.019750 -0.005225 -0.005228 -0.029347 1.143892 -0.000284 6 H -0.002495 -0.000101 0.000109 0.002087 -0.000284 -0.047026 7 H -0.002495 0.000109 -0.000101 0.002087 -0.000285 0.001371 7 1 H -0.002495 2 H 0.000109 3 H -0.000101 4 N 0.002087 5 B -0.000285 6 H 0.001371 7 H -0.047025 Mulliken charges and spin densities: 1 2 1 H 0.290206 0.039423 2 H 0.306742 0.000111 3 H 0.306743 0.000111 4 N -0.571725 -0.030742 5 B -0.130296 1.083774 6 H -0.100836 -0.046339 7 H -0.100835 -0.046338 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 4 N 0.331967 0.008903 5 B -0.331967 0.991097 Electronic spatial extent (au): = 105.3578 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6063 Y= 0.0000 Z= 0.5188 Tot= 5.6303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0917 YY= -14.6470 ZZ= -14.9826 XY= 0.0000 XZ= -0.6296 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8513 YY= 0.5934 ZZ= 0.2578 XY= 0.0000 XZ= -0.6296 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.9903 YYY= -0.0003 ZZZ= 3.2319 XYY= 7.9656 XXY= 0.0000 XXZ= 0.6174 XZZ= 7.8362 YZZ= 0.0003 YYZ= -0.5929 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.1449 YYYY= -34.0286 ZZZZ= -24.4020 XXXY= 0.0000 XXXZ= -1.8303 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= -1.0295 ZZZY= 0.0000 XXYY= -22.7806 XXZZ= -21.4262 YYZZ= -9.7795 XXYZ= 0.0000 YYXZ= -1.7034 ZZXY= 0.0003 N-N= 3.574974347012D+01 E-N=-2.622536078726D+02 KE= 8.175257478012D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.01976 88.34615 31.52410 29.46910 2 H(1) 0.00269 12.03761 4.29532 4.01531 3 H(1) 0.00269 12.04507 4.29798 4.01780 4 N(14) 0.02568 8.29670 2.96047 2.76748 5 B(11) 0.18439 264.48759 94.37575 88.22356 6 H(1) -0.00580 -25.92798 -9.25175 -8.64864 7 H(1) -0.00580 -25.92794 -9.25173 -8.64863 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.010160 -0.007367 -0.002794 2 Atom 0.014025 -0.006031 -0.007994 3 Atom 0.014026 -0.006031 -0.007995 4 Atom 0.007624 -0.001011 -0.006613 5 Atom -0.216967 -0.209080 0.426046 6 Atom -0.029218 0.017530 0.011688 7 Atom -0.029218 0.017529 0.011689 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000001 0.007074 0.000000 2 Atom -0.010267 0.002063 0.000362 3 Atom 0.010267 0.002061 -0.000363 4 Atom -0.000001 -0.000878 -0.000002 5 Atom 0.000000 0.029415 0.000002 6 Atom -0.024407 -0.004331 0.014818 7 Atom 0.024407 -0.004331 -0.014818 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0074 -3.931 -1.403 -1.311 0.0000 1.0000 -0.0001 1 H(1) Bbb -0.0059 -3.152 -1.125 -1.051 -0.4029 0.0001 0.9152 Bcc 0.0133 7.083 2.527 2.363 0.9152 0.0000 0.4029 Baa -0.0108 -5.776 -2.061 -1.927 0.3796 0.8417 -0.3840 2 H(1) Bbb -0.0076 -4.076 -1.454 -1.360 0.0918 0.3787 0.9209 Bcc 0.0185 9.853 3.516 3.286 0.9206 -0.3849 0.0665 Baa -0.0108 -5.777 -2.061 -1.927 -0.3796 0.8417 0.3840 3 H(1) Bbb -0.0076 -4.076 -1.454 -1.360 0.0919 -0.3788 0.9209 Bcc 0.0185 9.853 3.516 3.287 0.9206 0.3848 0.0664 Baa -0.0067 -0.257 -0.092 -0.086 0.0613 0.0004 0.9981 4 N(14) Bbb -0.0010 -0.039 -0.014 -0.013 0.0001 1.0000 -0.0004 Bcc 0.0077 0.296 0.106 0.099 0.9981 -0.0001 -0.0613 Baa -0.2183 -37.378 -13.337 -12.468 0.9990 0.0000 -0.0456 5 B(11) Bbb -0.2091 -35.798 -12.773 -11.941 0.0000 1.0000 0.0000 Bcc 0.4274 73.175 26.111 24.409 0.0456 0.0000 0.9990 Baa -0.0397 -21.186 -7.560 -7.067 0.9156 0.4003 -0.0383 6 H(1) Bbb 0.0025 1.348 0.481 0.450 0.2369 -0.4599 0.8558 Bcc 0.0372 19.839 7.079 6.617 -0.3250 0.7926 0.5159 Baa -0.0397 -21.186 -7.560 -7.067 0.9156 -0.4003 -0.0383 7 H(1) Bbb 0.0025 1.348 0.481 0.450 0.2369 0.4599 0.8558 Bcc 0.0372 19.839 7.079 6.617 0.3250 0.7926 -0.5159 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-104|FOpt|UB3LYP|6-31G(d,p)|B1H5N1(2)|SC3916 |09-May-2018|0||# opt ub3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||nh3bh3 6-31g||0,2|H,0.998818225,-0.0002860013,0.975494630 6|H,1.0387940291,-0.8206790217,-0.4499317354|H,1.0388010004,0.82100041 48,-0.4494140873|N,0.6472141231,0.0000177558,0.0091825555|B,-0.9786359 377,0.0000712471,-0.1317019264|H,-1.4098825754,1.0540374952,0.24493552 29|H,-1.4098828644,-1.0541958899,0.2440910401||Version=EM64W-G09RevD.0 1|State=2-A|HF=-82.5494414|S2=0.752303|S2-1=0.|S2A=0.750003|RMSD=3.088 e-009|RMSF=1.223e-004|Dipole=2.2051211,-0.0000809,0.2101717|Quadrupole =-0.6303184,0.4412076,0.1891108,0.0001829,-0.4703714,0.0000919|PG=C01 [X(B1H5N1)]||@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 09 13:38:05 2018.