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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 14-Oct-2012 ****************************************** %chk=H:\3rdyearlab\nh3bh3_opt.chk ------------------------------------------------ # opt ub3lyp/6-31g(d,p) geom=connectivity nosymm ------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- NH3-BH3 optimisation -------------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: H 1.00803 -0.00046 0.97474 H 1.04276 -0.82089 -0.45147 H 1.04276 0.82133 -0.4507 N 0.65323 0.00001 0.00904 B -0.97183 0. -0.12687 H -1.40353 1.05374 0.24926 H -1.40346 -1.05378 0.24924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0288 estimate D2E/DX2 ! ! R2 R(2,4) 1.0187 estimate D2E/DX2 ! ! R3 R(3,4) 1.0187 estimate D2E/DX2 ! ! R4 R(4,5) 1.6307 estimate D2E/DX2 ! ! R5 R(5,6) 1.1993 estimate D2E/DX2 ! ! R6 R(5,7) 1.1993 estimate D2E/DX2 ! ! A1 A(1,4,2) 106.9842 estimate D2E/DX2 ! ! A2 A(1,4,3) 106.9852 estimate D2E/DX2 ! ! A3 A(1,4,5) 114.954 estimate D2E/DX2 ! ! A4 A(2,4,3) 107.4269 estimate D2E/DX2 ! ! A5 A(2,4,5) 110.0833 estimate D2E/DX2 ! ! A6 A(3,4,5) 110.087 estimate D2E/DX2 ! ! A7 A(4,5,6) 109.425 estimate D2E/DX2 ! ! A8 A(4,5,7) 109.422 estimate D2E/DX2 ! ! A9 A(6,5,7) 122.9673 estimate D2E/DX2 ! ! D1 D(1,4,5,6) 68.73 estimate D2E/DX2 ! ! D2 D(1,4,5,7) -68.6752 estimate D2E/DX2 ! ! D3 D(2,4,5,6) -170.3943 estimate D2E/DX2 ! ! D4 D(2,4,5,7) 52.2005 estimate D2E/DX2 ! ! D5 D(3,4,5,6) -52.1498 estimate D2E/DX2 ! ! D6 D(3,4,5,7) 170.445 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 1.008026 -0.000458 0.974740 2 1 0 1.042762 -0.820886 -0.451471 3 1 0 1.042758 0.821334 -0.450702 4 7 0 0.653230 0.000005 0.009041 5 5 0 -0.971834 0.000002 -0.126871 6 1 0 -1.403525 1.053744 0.249264 7 1 0 -1.403461 -1.053780 0.249238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645718 0.000000 3 H 1.645732 1.642220 0.000000 4 N 1.028812 1.018660 1.018664 0.000000 5 B 2.265699 2.199504 2.199553 1.630738 0.000000 6 H 2.730061 3.160631 2.555047 2.323427 1.199253 7 H 2.729672 2.555238 3.160689 2.323389 1.199257 6 7 6 H 0.000000 7 H 2.107524 0.000000 Symmetry turned off by external request. Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 96.6890638 20.0854712 18.6287523 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.7588310569 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=3330579. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5494452318 A.U. after 13 cycles Convg = 0.8971D-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 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41999 -6.68470 -0.95253 -0.55186 -0.54884 Alpha occ. eigenvalues -- -0.50501 -0.34287 -0.28020 -0.10793 Alpha virt. eigenvalues -- 0.02665 0.10001 0.10371 0.20098 0.22479 Alpha virt. eigenvalues -- 0.24501 0.45355 0.47102 0.48289 0.54412 Alpha virt. eigenvalues -- 0.66475 0.67703 0.75259 0.79569 0.79713 Alpha virt. eigenvalues -- 0.83937 0.96040 0.97412 1.19516 1.20166 Alpha virt. eigenvalues -- 1.33360 1.51738 1.51787 1.62190 1.71610 Alpha virt. eigenvalues -- 1.71648 2.00421 2.16920 2.19150 2.26107 Alpha virt. eigenvalues -- 2.28560 2.33439 2.33621 2.38011 2.57417 Alpha virt. eigenvalues -- 2.60663 2.73142 2.87882 2.89186 3.11723 Alpha virt. eigenvalues -- 3.16111 3.24100 3.35600 3.37439 3.59203 Alpha virt. eigenvalues -- 4.08002 Beta occ. eigenvalues -- -14.42018 -6.67552 -0.95110 -0.55115 -0.54457 Beta occ. eigenvalues -- -0.49082 -0.33232 -0.27386 Beta virt. eigenvalues -- 0.02315 0.04122 0.10333 0.10455 0.21462 Beta virt. eigenvalues -- 0.24280 0.26056 0.46081 0.48249 0.52933 Beta virt. eigenvalues -- 0.57345 0.67410 0.68137 0.76030 0.79715 Beta virt. eigenvalues -- 0.79884 0.84312 0.97167 0.98386 1.21514 Beta virt. eigenvalues -- 1.22362 1.35435 1.52692 1.55613 1.64330 Beta virt. eigenvalues -- 1.72750 1.74431 2.00725 2.17293 2.19249 Beta virt. eigenvalues -- 2.26164 2.29027 2.34204 2.34618 2.38770 Beta virt. eigenvalues -- 2.58245 2.61185 2.73409 2.88086 2.89436 Beta virt. eigenvalues -- 3.12059 3.16788 3.24658 3.36106 3.37585 Beta virt. eigenvalues -- 3.61682 4.08211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.489496 -0.023363 -0.023352 0.295279 -0.026306 -0.000903 2 H -0.023363 0.413434 -0.020986 0.341534 -0.018995 0.002948 3 H -0.023352 -0.020986 0.413433 0.341519 -0.018981 -0.001456 4 N 0.295279 0.341534 0.341519 6.480100 0.172736 -0.029932 5 B -0.026306 -0.018995 -0.018981 0.172736 4.191252 0.415740 6 H -0.000903 0.002948 -0.001456 -0.029932 0.415740 0.735177 7 H -0.000906 -0.001452 0.002948 -0.029937 0.415741 -0.020918 7 1 H -0.000906 2 H -0.001452 3 H 0.002948 4 N -0.029937 5 B 0.415741 6 H -0.020918 7 H 0.735188 Mulliken atomic charges: 1 1 H 0.290055 2 H 0.306879 3 H 0.306874 4 N -0.571301 5 B -0.131187 6 H -0.100656 7 H -0.100664 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N 0.332507 5 B -0.332507 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.113653 -0.004635 -0.004620 -0.039652 -0.019911 -0.002494 2 H -0.004635 0.002554 0.000304 0.007138 -0.005257 -0.000101 3 H -0.004620 0.000304 0.002539 0.007119 -0.005238 0.000107 4 N -0.039652 0.007138 0.007119 0.019692 -0.029328 0.002075 5 B -0.019911 -0.005257 -0.005238 -0.029328 1.143859 -0.000218 6 H -0.002494 -0.000101 0.000107 0.002075 -0.000218 -0.047161 7 H -0.002495 0.000109 -0.000102 0.002075 -0.000214 0.001353 7 1 H -0.002495 2 H 0.000109 3 H -0.000102 4 N 0.002075 5 B -0.000214 6 H 0.001353 7 H -0.047167 Mulliken atomic spin densities: 1 1 H 0.039847 2 H 0.000112 3 H 0.000109 4 N -0.030882 5 B 1.083692 6 H -0.046439 7 H -0.046440 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 105.3116 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6061 Y= 0.0000 Z= 0.5176 Tot= 5.6299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0963 YY= -14.6435 ZZ= -14.9815 XY= 0.0001 XZ= -0.6293 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8558 YY= 0.5969 ZZ= 0.2589 XY= 0.0001 XZ= -0.6293 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.9721 YYY= 0.0016 ZZZ= 3.2263 XYY= 7.9623 XXY= 0.0001 XXZ= 0.6159 XZZ= 7.8319 YZZ= -0.0016 YYZ= -0.5957 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.0851 YYYY= -34.0148 ZZZZ= -24.3975 XXXY= 0.0002 XXXZ= -1.8235 YYYX= 0.0017 YYYZ= 0.0001 ZZZX= -1.0264 ZZZY= 0.0001 XXYY= -22.7656 XXZZ= -21.4125 YYZZ= -9.7767 XXYZ= 0.0002 YYXZ= -1.7043 ZZXY= -0.0015 N-N= 3.575883105689D+01 E-N=-3.902427061927D+02 KE= 1.222484985188D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.01990 88.96756 31.74584 29.67638 2 H(1) 0.00271 12.10694 4.32006 4.03844 3 H(1) 0.00270 12.06782 4.30610 4.02539 4 N(14) 0.02590 8.36879 2.98619 2.79153 5 B(11) 0.18359 263.32892 93.96230 87.83707 6 H(1) -0.00584 -26.11897 -9.31990 -8.71235 7 H(1) -0.00584 -26.12015 -9.32032 -8.71274 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.010185 -0.007347 -0.002838 2 Atom 0.014033 -0.006037 -0.007996 3 Atom 0.014026 -0.006033 -0.007993 4 Atom 0.007606 -0.000843 -0.006763 5 Atom -0.217051 -0.209127 0.426178 6 Atom -0.029177 0.017488 0.011689 7 Atom -0.029180 0.017493 0.011687 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000003 0.007069 -0.000002 2 Atom -0.010278 0.002060 0.000377 3 Atom 0.010278 0.002068 -0.000371 4 Atom 0.000006 -0.001121 0.000014 5 Atom 0.000001 0.029165 -0.000010 6 Atom -0.024492 -0.004356 0.014768 7 Atom 0.024489 -0.004354 -0.014768 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0073 -3.920 -1.399 -1.308 0.0000 1.0000 0.0004 1 H(1) Bbb -0.0059 -3.168 -1.130 -1.057 -0.4016 -0.0003 0.9158 Bcc 0.0133 7.088 2.529 2.364 0.9158 -0.0002 0.4016 Baa -0.0108 -5.787 -2.065 -1.930 0.3794 0.8411 -0.3855 2 H(1) Bbb -0.0076 -4.072 -1.453 -1.358 0.0928 0.3800 0.9203 Bcc 0.0185 9.859 3.518 3.289 0.9206 -0.3849 0.0661 Baa -0.0108 -5.785 -2.064 -1.930 -0.3797 0.8411 0.3852 3 H(1) Bbb -0.0076 -4.072 -1.453 -1.358 0.0924 -0.3798 0.9204 Bcc 0.0185 9.857 3.517 3.288 0.9205 0.3850 0.0665 Baa -0.0069 -0.264 -0.094 -0.088 0.0773 -0.0024 0.9970 4 N(14) Bbb -0.0008 -0.033 -0.012 -0.011 -0.0004 1.0000 0.0024 Bcc 0.0077 0.297 0.106 0.099 0.9970 0.0006 -0.0773 Baa -0.2184 -37.388 -13.341 -12.471 0.9990 -0.0001 -0.0452 5 B(11) Bbb -0.2091 -35.806 -12.776 -11.943 0.0001 1.0000 0.0000 Bcc 0.4275 73.194 26.117 24.415 0.0452 0.0000 0.9990 Baa -0.0397 -21.203 -7.566 -7.073 0.9151 0.4014 -0.0378 6 H(1) Bbb 0.0026 1.370 0.489 0.457 0.2367 -0.4591 0.8563 Bcc 0.0372 19.833 7.077 6.616 -0.3264 0.7926 0.5151 Baa -0.0397 -21.203 -7.566 -7.073 0.9152 -0.4013 -0.0378 7 H(1) Bbb 0.0026 1.370 0.489 0.457 0.2366 0.4590 0.8563 Bcc 0.0372 19.833 7.077 6.616 0.3263 0.7926 -0.5151 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000082600 0.000001482 -0.000013382 2 1 0.000008971 0.000001086 0.000001380 3 1 0.000005457 -0.000003855 0.000001491 4 7 -0.000107479 0.000000837 0.000098281 5 5 -0.000048036 -0.000000132 -0.000139984 6 1 0.000029889 0.000045522 0.000027447 7 1 0.000028599 -0.000044938 0.000024768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139984 RMS 0.000052290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119239 RMS 0.000042593 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.02706 0.06469 0.07071 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21784 Eigenvalues --- 0.24720 0.24720 0.42961 0.44552 0.44553 RFO step: Lambda=-3.35893004D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042824 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94417 0.00001 0.00000 0.00003 0.00003 1.94421 R2 1.92499 0.00000 0.00000 0.00001 0.00001 1.92499 R3 1.92500 0.00000 0.00000 0.00000 0.00000 1.92499 R4 3.08165 0.00000 0.00000 -0.00002 -0.00002 3.08163 R5 2.26626 0.00004 0.00000 0.00016 0.00016 2.26642 R6 2.26627 0.00004 0.00000 0.00015 0.00015 2.26642 A1 1.86723 -0.00004 0.00000 -0.00019 -0.00019 1.86704 A2 1.86724 -0.00004 0.00000 -0.00020 -0.00020 1.86705 A3 2.00633 0.00012 0.00000 0.00082 0.00082 2.00715 A4 1.87495 -0.00001 0.00000 -0.00021 -0.00021 1.87474 A5 1.92132 -0.00001 0.00000 -0.00013 -0.00013 1.92119 A6 1.92138 -0.00002 0.00000 -0.00016 -0.00016 1.92122 A7 1.90983 -0.00007 0.00000 -0.00076 -0.00076 1.90907 A8 1.90977 -0.00007 0.00000 -0.00073 -0.00073 1.90904 A9 2.14618 0.00006 0.00000 -0.00011 -0.00011 2.14607 D1 1.19956 -0.00002 0.00000 -0.00110 -0.00110 1.19847 D2 -1.19861 0.00002 0.00000 0.00041 0.00041 -1.19820 D3 -2.97394 -0.00001 0.00000 -0.00086 -0.00086 -2.97480 D4 0.91107 0.00004 0.00000 0.00064 0.00064 0.91171 D5 -0.91019 -0.00004 0.00000 -0.00130 -0.00129 -0.91148 D6 2.97483 0.00000 0.00000 0.00021 0.00021 2.97503 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001195 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-1.677633D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0288 -DE/DX = 0.0 ! ! R2 R(2,4) 1.0187 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0187 -DE/DX = 0.0 ! ! R4 R(4,5) 1.6307 -DE/DX = 0.0 ! ! R5 R(5,6) 1.1993 -DE/DX = 0.0 ! ! R6 R(5,7) 1.1993 -DE/DX = 0.0 ! ! A1 A(1,4,2) 106.9842 -DE/DX = 0.0 ! ! A2 A(1,4,3) 106.9852 -DE/DX = 0.0 ! ! A3 A(1,4,5) 114.954 -DE/DX = 0.0001 ! ! A4 A(2,4,3) 107.4269 -DE/DX = 0.0 ! ! A5 A(2,4,5) 110.0833 -DE/DX = 0.0 ! ! A6 A(3,4,5) 110.087 -DE/DX = 0.0 ! ! A7 A(4,5,6) 109.425 -DE/DX = -0.0001 ! ! A8 A(4,5,7) 109.422 -DE/DX = -0.0001 ! ! A9 A(6,5,7) 122.9673 -DE/DX = 0.0001 ! ! D1 D(1,4,5,6) 68.73 -DE/DX = 0.0 ! ! D2 D(1,4,5,7) -68.6752 -DE/DX = 0.0 ! ! D3 D(2,4,5,6) -170.3943 -DE/DX = 0.0 ! ! D4 D(2,4,5,7) 52.2005 -DE/DX = 0.0 ! ! D5 D(3,4,5,6) -52.1498 -DE/DX = 0.0 ! ! D6 D(3,4,5,7) 170.445 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.008026 -0.000458 0.974740 2 1 0 1.042762 -0.820886 -0.451471 3 1 0 1.042758 0.821334 -0.450702 4 7 0 0.653230 0.000005 0.009041 5 5 0 -0.971834 0.000002 -0.126871 6 1 0 -1.403525 1.053744 0.249264 7 1 0 -1.403461 -1.053780 0.249238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645718 0.000000 3 H 1.645732 1.642220 0.000000 4 N 1.028812 1.018660 1.018664 0.000000 5 B 2.265699 2.199504 2.199553 1.630738 0.000000 6 H 2.730061 3.160631 2.555047 2.323427 1.199253 7 H 2.729672 2.555238 3.160689 2.323389 1.199257 6 7 6 H 0.000000 7 H 2.107524 0.000000 Symmetry turned off by external request. Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 96.6890638 20.0854712 18.6287523 1|1|UNPC-CHWS-LAP77|FOpt|UB3LYP|6-31G(d,p)|B1H5N1(2)|KEN10|14-Oct-2012 |0||# opt ub3lyp/6-31g(d,p) geom=connectivity nosymm||NH3-BH3 optimisa tion||0,2|H,1.008026,-0.000458,0.97474|H,1.042762,-0.820886,-0.451471| H,1.042758,0.821334,-0.450702|N,0.65323,0.000005,0.009041|B,-0.971834, 0.000002,-0.126871|H,-1.403525,1.053744,0.249264|H,-1.403461,-1.05378, 0.249238||Version=EM64W-G09RevC.01|HF=-82.5494452|S2=0.75231|S2-1=0.|S 2A=0.750003|RMSD=8.971e-009|RMSF=5.229e-005|Dipole=2.2055952,0.0000022 ,0.2036472|Quadrupole=-0.6363018,0.4438033,0.1924985,0.0000394,-0.4678 955,0.0000541|PG=C01 [X(B1H5N1)]||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 14 11:41:59 2012.