Entering Link 1 = C:\G03W\l1.exe PID= 776. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 11-Feb-2009 ****************************************** %chk=nh3bh3_eclipsed_opt %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------- # opt b3lyp/6-311g(d,p) nosymm geom=connectivity pop=full --------------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------------------------- NH3BH3 Eclipsed Optimisation ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H H 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 4 B4 2 A3 1 D2 0 H 5 B5 4 A4 2 D3 0 B 3 B6 2 A5 1 D4 0 N 7 B7 3 A6 2 D5 0 Variables: B1 2.02391 B2 2.02385 B3 2.38366 B4 1.67425 B5 1.67423 B6 1.21097 B7 1.71189 A1 59.99891 A2 85.79254 A3 94.20816 A4 59.9999 A5 33.31984 A6 105.22664 D1 -87.57043 D2 0.00682 D3 92.43121 D4 -28.5611 D5 -114.45866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.211 estimate D2E/DX2 ! ! R2 R(2,7) 1.211 estimate D2E/DX2 ! ! R3 R(3,7) 1.211 estimate D2E/DX2 ! ! R4 R(4,8) 1.0264 estimate D2E/DX2 ! ! R5 R(5,8) 1.0264 estimate D2E/DX2 ! ! R6 R(6,8) 1.0264 estimate D2E/DX2 ! ! R7 R(7,8) 1.7119 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.3652 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.361 estimate D2E/DX2 ! ! A3 A(1,7,8) 105.2252 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.361 estimate D2E/DX2 ! ! A5 A(2,7,8) 105.225 estimate D2E/DX2 ! ! A6 A(3,7,8) 105.2266 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.2895 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.2886 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.652 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.2885 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.6526 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.6542 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -119.9946 estimate D2E/DX2 ! ! D2 D(1,7,8,5) 0.0054 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 120.0055 estimate D2E/DX2 ! ! D4 D(2,7,8,4) 0.0081 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 120.0081 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -119.9918 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 120.0067 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -119.9933 estimate D2E/DX2 ! ! D9 D(3,7,8,6) 0.0068 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.023913 3 1 0 1.752683 0.000000 1.011957 4 1 0 0.100774 -2.375103 1.849028 5 1 0 0.100974 -2.375115 0.174783 6 1 0 1.550803 -2.375163 1.012076 7 5 0 0.584217 -0.318030 1.011956 8 7 0 0.584192 -2.029921 1.011960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.023913 0.000000 3 H 2.023846 2.023846 0.000000 4 H 3.011673 2.383664 3.011745 0.000000 5 H 2.383677 3.011752 3.011673 1.674245 0.000000 6 H 3.011758 3.011678 2.383727 1.674237 1.674235 7 B 1.210995 1.210995 1.210973 2.272873 2.272879 8 N 2.342205 2.342202 2.342211 1.026415 1.026412 6 7 8 6 H 0.000000 7 B 2.272902 0.000000 8 N 1.026415 1.711891 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 Rotational constants (GHZ): 72.6839176 16.7868922 16.7867798 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.8903207410 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.89D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 5661885. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -83.2451378448 A.U. after 11 cycles Convg = 0.4190D-08 -V/T = 2.0061 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39103 -6.67537 -0.94472 -0.55175 -0.55174 Alpha occ. eigenvalues -- -0.50480 -0.35761 -0.27887 -0.27886 Alpha virt. eigenvalues -- -0.00816 0.06174 0.06174 0.12684 0.14660 Alpha virt. eigenvalues -- 0.16112 0.16113 0.25530 0.25531 0.29335 Alpha virt. eigenvalues -- 0.33034 0.33034 0.43376 0.49440 0.52921 Alpha virt. eigenvalues -- 0.52921 0.60506 0.64900 0.66163 0.66163 Alpha virt. eigenvalues -- 0.79894 0.79895 1.12740 1.14839 1.14840 Alpha virt. eigenvalues -- 1.20550 1.20550 1.20670 1.42457 1.43003 Alpha virt. eigenvalues -- 1.61023 1.61024 1.65246 1.65246 1.68248 Alpha virt. eigenvalues -- 1.79555 1.79557 1.83112 2.05008 2.05009 Alpha virt. eigenvalues -- 2.07132 2.12077 2.12078 2.12710 2.31302 Alpha virt. eigenvalues -- 2.37512 2.37515 2.51679 2.51680 2.55135 Alpha virt. eigenvalues -- 2.55136 2.75733 2.81079 2.82917 2.82919 Alpha virt. eigenvalues -- 2.84312 2.95317 2.95317 4.21966 4.64194 Alpha virt. eigenvalues -- 4.64196 14.59177 35.48669 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -14.39103 -6.67537 -0.94472 -0.55175 -0.55174 1 1 H 1S 0.00004 0.00040 0.00428 -0.01182 -0.00642 2 2S -0.00048 -0.00411 0.00935 -0.01442 -0.00784 3 3S -0.00074 0.00477 0.00212 -0.00924 -0.00503 4 4PX -0.00005 -0.00100 0.00107 -0.00084 0.00112 5 4PY 0.00008 0.00051 -0.00112 0.00082 0.00045 6 4PZ -0.00008 -0.00173 0.00185 0.00007 -0.00088 7 2 H 1S 0.00004 0.00040 0.00428 0.01147 -0.00702 8 2S -0.00048 -0.00411 0.00935 0.01400 -0.00858 9 3S -0.00074 0.00477 0.00212 0.00897 -0.00550 10 4PX -0.00005 -0.00100 0.00107 0.00090 0.00107 11 4PY 0.00008 0.00051 -0.00112 -0.00080 0.00049 12 4PZ 0.00008 0.00173 -0.00185 0.00011 0.00087 13 3 H 1S 0.00004 0.00040 0.00428 0.00035 0.01344 14 2S -0.00048 -0.00411 0.00935 0.00043 0.01640 15 3S -0.00074 0.00477 0.00212 0.00027 0.01053 16 4PX 0.00009 0.00199 -0.00213 -0.00001 -0.00041 17 4PY 0.00008 0.00051 -0.00111 -0.00002 -0.00094 18 4PZ 0.00000 0.00000 0.00000 0.00160 -0.00004 19 4 H 1S -0.00006 -0.00020 0.08765 0.14558 -0.08918 20 2S -0.00156 0.00126 0.08519 0.18028 -0.11044 21 3S 0.00037 0.00006 0.00184 0.06445 -0.03948 22 4PX -0.00078 0.00013 0.01043 0.01429 0.00677 23 4PY -0.00038 0.00036 0.00573 0.00714 -0.00437 24 4PZ 0.00135 -0.00022 -0.01805 -0.00878 0.01434 25 5 H 1S -0.00006 -0.00020 0.08765 -0.15002 -0.08148 26 2S -0.00156 0.00126 0.08519 -0.18578 -0.10092 27 3S 0.00037 0.00006 0.00184 -0.06642 -0.03607 28 4PX -0.00078 0.00013 0.01042 -0.01392 0.00751 29 4PY -0.00038 0.00036 0.00573 -0.00735 -0.00400 30 4PZ -0.00135 0.00022 0.01806 -0.00952 -0.01387 31 6 H 1S -0.00006 -0.00020 0.08765 0.00444 0.17067 32 2S -0.00156 0.00126 0.08518 0.00550 0.21135 33 3S 0.00037 0.00006 0.00184 0.00197 0.07556 34 4PX 0.00156 -0.00025 -0.02085 -0.00045 -0.01729 35 4PY -0.00038 0.00036 0.00573 0.00022 0.00837 36 4PZ 0.00000 0.00000 0.00000 0.01528 -0.00040 37 7 B 1S 0.00002 0.57792 -0.01420 0.00000 0.00000 38 2S -0.00005 0.45302 -0.02054 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00059 0.02279 40 2PY -0.00009 -0.00146 -0.01761 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.02279 -0.00059 42 3S 0.00000 0.02218 0.04550 0.00000 -0.00001 43 3PX 0.00000 0.00000 0.00000 0.00074 0.02843 44 3PY -0.00030 0.00231 -0.03439 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.02843 -0.00074 46 4S 0.00437 -0.01530 -0.00210 0.00000 0.00001 47 4PX 0.00000 0.00000 0.00000 0.00004 0.00166 48 4PY -0.00093 -0.00106 -0.00016 0.00000 0.00000 49 4PZ 0.00000 0.00000 0.00000 0.00167 -0.00004 50 5D 0 0.00006 0.00100 -0.00792 -0.00007 -0.00281 51 5D+1 0.00000 0.00000 0.00000 -0.00325 0.00008 52 5D-1 0.00000 0.00000 0.00000 -0.00739 0.00019 53 5D+2 0.00010 0.00173 -0.01372 0.00004 0.00162 54 5D-2 0.00000 0.00000 0.00000 -0.00019 -0.00739 55 8 N 1S 0.55738 -0.00003 -0.11391 0.00000 0.00000 56 2S 0.46575 -0.00006 -0.17938 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00585 0.22562 58 2PY -0.00070 0.00010 -0.02813 0.00000 -0.00001 59 2PZ 0.00000 0.00000 0.00000 0.22562 -0.00585 60 3S 0.01523 0.00059 0.49946 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00856 0.33042 62 3PY -0.00071 0.00051 -0.03814 0.00000 -0.00002 63 3PZ 0.00000 0.00000 0.00000 0.33042 -0.00856 64 4S -0.00453 -0.00187 0.31387 0.00000 0.00000 65 4PX 0.00000 0.00000 0.00000 0.00578 0.22295 66 4PY -0.00192 -0.00031 -0.01965 0.00000 -0.00001 67 4PZ 0.00000 0.00000 0.00000 0.22296 -0.00578 68 5D 0 0.00036 0.00003 0.00178 -0.00034 -0.01304 69 5D+1 0.00000 0.00000 0.00000 -0.01506 0.00040 70 5D-1 0.00000 0.00000 0.00000 -0.01642 0.00043 71 5D+2 0.00062 0.00005 0.00308 0.00020 0.00753 72 5D-2 0.00000 0.00000 0.00000 -0.00043 -0.01642 6 7 8 9 10 O O O O V EIGENVALUES -- -0.50480 -0.35761 -0.27887 -0.27886 -0.00816 1 1 H 1S 0.06565 -0.08019 -0.14685 -0.08395 0.00915 2 2S 0.09156 -0.12044 -0.21752 -0.12434 0.00377 3 3S 0.03760 -0.06158 -0.17216 -0.09842 -0.20655 4 4PX 0.00527 -0.00507 -0.00987 0.00513 0.00231 5 4PY -0.00416 -0.00188 0.00685 0.00392 0.00763 6 4PZ 0.00913 -0.00879 -0.00638 -0.00987 0.00399 7 2 H 1S 0.06565 -0.08019 0.14612 -0.08521 0.00915 8 2S 0.09156 -0.12044 0.21644 -0.12621 0.00377 9 3S 0.03760 -0.06158 0.17130 -0.09990 -0.20655 10 4PX 0.00527 -0.00507 0.00991 0.00504 0.00231 11 4PY -0.00416 -0.00188 -0.00682 0.00397 0.00763 12 4PZ -0.00913 0.00879 -0.00629 0.00992 -0.00400 13 3 H 1S 0.06565 -0.08020 0.00073 0.16915 0.00916 14 2S 0.09157 -0.12045 0.00108 0.25055 0.00378 15 3S 0.03760 -0.06159 0.00085 0.19830 -0.20644 16 4PX -0.01055 0.01015 -0.00005 -0.01205 -0.00461 17 4PY -0.00416 -0.00188 -0.00003 -0.00789 0.00763 18 4PZ 0.00000 0.00000 0.01080 -0.00005 0.00000 19 4 H 1S -0.03930 -0.02875 -0.03052 0.01780 -0.03645 20 2S -0.04350 -0.02714 -0.05796 0.03379 -0.06084 21 3S -0.02202 -0.04230 -0.03323 0.01939 -0.64063 22 4PX -0.00380 -0.00162 -0.00460 -0.00254 0.00740 23 4PY 0.01034 0.01285 0.00395 -0.00231 0.00587 24 4PZ 0.00658 0.00281 0.00272 -0.00460 -0.01281 25 5 H 1S -0.03929 -0.02875 0.03068 0.01753 -0.03645 26 2S -0.04350 -0.02714 0.05826 0.03327 -0.06083 27 3S -0.02202 -0.04230 0.03340 0.01909 -0.64063 28 4PX -0.00380 -0.00162 0.00458 -0.00258 0.00740 29 4PY 0.01034 0.01285 -0.00397 -0.00227 0.00587 30 4PZ -0.00658 -0.00281 0.00277 0.00458 0.01281 31 6 H 1S -0.03929 -0.02875 -0.00016 -0.03533 -0.03645 32 2S -0.04351 -0.02714 -0.00030 -0.06709 -0.06077 33 3S -0.02202 -0.04230 -0.00017 -0.03847 -0.64066 34 4PX 0.00760 0.00325 0.00002 0.00540 -0.01480 35 4PY 0.01034 0.01285 0.00002 0.00457 0.00587 36 4PZ 0.00000 0.00000 -0.00521 0.00002 0.00000 37 7 B 1S -0.08891 0.04940 0.00000 0.00000 -0.00838 38 2S -0.13128 0.07444 0.00000 0.00000 -0.01094 39 2PX 0.00000 -0.00001 0.00079 0.18416 0.00000 40 2PY -0.02935 -0.11863 0.00000 0.00000 0.05661 41 2PZ 0.00000 0.00000 0.18416 -0.00079 0.00000 42 3S 0.31252 -0.20158 0.00000 -0.00001 -0.02056 43 3PX 0.00000 -0.00001 0.00101 0.23564 0.00001 44 3PY -0.04053 -0.13526 0.00000 0.00000 0.04916 45 3PZ 0.00000 0.00000 0.23563 -0.00101 0.00000 46 4S 0.14166 -0.12040 0.00000 -0.00002 0.77809 47 4PX 0.00000 0.00000 0.00072 0.16708 -0.00008 48 4PY -0.02434 -0.07767 0.00000 0.00000 0.06240 49 4PZ 0.00000 0.00000 0.16707 -0.00072 0.00000 50 5D 0 -0.00599 -0.01765 -0.00009 -0.02155 -0.00555 51 5D+1 0.00000 0.00000 -0.02488 0.00011 0.00000 52 5D-1 0.00000 0.00000 0.00266 -0.00001 0.00000 53 5D+2 -0.01037 -0.03056 0.00005 0.01244 -0.00962 54 5D-2 0.00000 0.00000 0.00001 0.00266 0.00000 55 8 N 1S -0.00429 -0.02717 0.00000 0.00000 -0.05499 56 2S -0.00693 -0.04401 0.00000 0.00000 -0.08862 57 2PX 0.00001 0.00001 -0.00016 -0.03638 0.00000 58 2PY 0.16836 0.18350 0.00000 0.00000 -0.06837 59 2PZ 0.00000 0.00000 -0.03639 0.00016 0.00000 60 3S 0.01837 0.13511 0.00000 0.00000 0.24759 61 3PX 0.00001 0.00001 -0.00022 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0.00000 0.00000 0.00088 71 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 71 5D+2 0.00019 72 5D-2 0.00000 0.00088 Gross orbital populations: 1 1 1 H 1S 0.26917 2 2S 0.53703 3 3S 0.27748 4 4PX 0.00427 5 4PY 0.00195 6 4PZ 0.00642 7 2 H 1S 0.26917 8 2S 0.53703 9 3S 0.27748 10 4PX 0.00427 11 4PY 0.00195 12 4PZ 0.00642 13 3 H 1S 0.26917 14 2S 0.53704 15 3S 0.27747 16 4PX 0.00749 17 4PY 0.00195 18 4PZ 0.00320 19 4 H 1S 0.27016 20 2S 0.38031 21 3S 0.05543 22 4PX 0.01072 23 4PY 0.01141 24 4PZ 0.01726 25 5 H 1S 0.27016 26 2S 0.38031 27 3S 0.05543 28 4PX 0.01072 29 4PY 0.01141 30 4PZ 0.01726 31 6 H 1S 0.27016 32 2S 0.38031 33 3S 0.05543 34 4PX 0.02053 35 4PY 0.01141 36 4PZ 0.00745 37 7 B 1S 1.13004 38 2S 0.85650 39 2PX 0.19911 40 2PY 0.09536 41 2PZ 0.19911 42 3S 0.61603 43 3PX 0.41194 44 3PY 0.20372 45 3PZ 0.41194 46 4S 0.30721 47 4PX 0.25671 48 4PY 0.06743 49 4PZ 0.25671 50 5D 0 0.01726 51 5D+1 0.01238 52 5D-1 0.00328 53 5D+2 0.02701 54 5D-2 0.00328 55 8 N 1S 1.09455 56 2S 0.89660 57 2PX 0.25437 58 2PY 0.29595 59 2PZ 0.25437 60 3S 0.87276 61 3PX 0.57954 62 3PY 0.65402 63 3PZ 0.57954 64 4S 0.60485 65 4PX 0.37698 66 4PY 0.53957 67 4PZ 0.37699 68 5D 0 0.00325 69 5D+1 0.00398 70 5D-1 0.00552 71 5D+2 0.00177 72 5D-2 0.00553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.759469 -0.032434 -0.032441 0.003905 -0.010716 0.003906 2 H -0.032434 0.759470 -0.032442 -0.010716 0.003906 0.003905 3 H -0.032441 -0.032442 0.759479 0.003906 0.003905 -0.010715 4 H 0.003905 -0.010716 0.003906 0.448198 -0.020767 -0.020767 5 H -0.010716 0.003906 0.003905 -0.020767 0.448198 -0.020768 6 H 0.003906 0.003905 -0.010715 -0.020767 -0.020768 0.448201 7 B 0.426845 0.426845 0.426838 -0.020264 -0.020263 -0.020260 8 N -0.022210 -0.022211 -0.022207 0.361786 0.361786 0.361778 7 8 1 H 0.426845 -0.022210 2 H 0.426845 -0.022211 3 H 0.426838 -0.022207 4 H -0.020264 0.361786 5 H -0.020263 0.361786 6 H -0.020260 0.361778 7 B 3.661156 0.194144 8 N 0.194144 6.187283 Mulliken atomic charges: 1 1 H -0.096322 2 H -0.096323 3 H -0.096324 4 H 0.254719 5 H 0.254719 6 H 0.254721 7 B -0.075042 8 N -0.400149 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 B -0.364010 8 N 0.364010 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 303.9163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -5.5378 Z= 0.0000 Tot= 5.5378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2160 YY= -2.9019 ZZ= -16.2158 XY= -3.2351 XZ= -0.0001 YZ= -5.6041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4381 YY= 8.8760 ZZ= -4.4379 XY= -3.2351 XZ= -0.0001 YZ= -5.6041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.7682 YYY= 18.4207 ZZZ= -49.2296 XYY= -1.6953 XXY= 9.6255 XXZ= -16.4094 XZZ= -10.1257 YZZ= 5.8443 YYZ= -2.9366 XYZ= -3.2738 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.5335 YYYY= -138.9995 ZZZZ= -138.4894 XXXY= 16.3395 XXXZ= -28.0995 YYYX= 10.7602 YYYZ= 18.6412 ZZZX= -30.7405 ZZZY= 29.2214 XXYY= -30.4603 XXZZ= -35.8521 YYZZ= -32.4421 XXYZ= 9.7395 YYXZ= -1.7155 ZZXY= 6.1527 N-N= 3.989032074105D+01 E-N=-2.722470511139D+02 KE= 8.273720381790D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.39103 22.05294 2 O -6.67537 10.84892 3 O -0.94472 1.87252 4 O -0.55175 1.35780 5 O -0.55174 1.35781 6 O -0.50480 1.16233 7 O -0.35761 1.25393 8 O -0.27887 0.73117 9 O -0.27886 0.73118 10 V -0.00816 0.77761 11 V 0.06174 0.76679 12 V 0.06174 0.76681 13 V 0.12684 0.60787 14 V 0.14660 0.95279 15 V 0.16112 0.51926 16 V 0.16113 0.51927 17 V 0.25530 0.68817 18 V 0.25531 0.68812 19 V 0.29335 1.14500 20 V 0.33034 1.01392 21 V 0.33034 1.01389 22 V 0.43376 1.63400 23 V 0.49440 1.30171 24 V 0.52921 1.38982 25 V 0.52921 1.38980 26 V 0.60506 1.97386 27 V 0.64900 2.00754 28 V 0.66163 2.11944 29 V 0.66163 2.11945 30 V 0.79894 1.48033 31 V 0.79895 1.48033 32 V 1.12740 2.64417 33 V 1.14839 1.79130 34 V 1.14840 1.79132 35 V 1.20550 1.99319 36 V 1.20550 1.99319 37 V 1.20670 2.36805 38 V 1.42457 2.06444 39 V 1.43003 2.06038 40 V 1.61023 2.25795 41 V 1.61024 2.25794 42 V 1.65246 2.68922 43 V 1.65246 2.68921 44 V 1.68248 2.91421 45 V 1.79555 3.24411 46 V 1.79557 3.24418 47 V 1.83112 2.78593 48 V 2.05008 3.11228 49 V 2.05009 3.11251 50 V 2.07132 3.44825 51 V 2.12077 3.55185 52 V 2.12078 3.55162 53 V 2.12710 3.76831 54 V 2.31302 4.05795 55 V 2.37512 3.61442 56 V 2.37515 3.61441 57 V 2.51679 3.74148 58 V 2.51680 3.74177 59 V 2.55135 3.75951 60 V 2.55136 3.75923 61 V 2.75733 4.47804 62 V 2.81079 4.29845 63 V 2.82917 3.85383 64 V 2.82919 3.85387 65 V 2.84312 4.61184 66 V 2.95317 5.48350 67 V 2.95317 5.48355 68 V 4.21966 8.96669 69 V 4.64194 9.05392 70 V 4.64196 9.05394 71 V 14.59177 37.29478 72 V 35.48669 89.01366 Total kinetic energy from orbitals= 8.273720381790D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000852638 -0.001200671 0.001471136 2 1 0.000853104 -0.001200571 -0.001470943 3 1 -0.001703895 -0.001201418 -0.000000274 4 1 0.005042829 0.000477220 -0.008735795 5 1 0.005040366 0.000477150 0.008735203 6 1 -0.010083149 0.000477515 -0.000000820 7 5 -0.000001735 0.000407146 -0.000000027 8 7 -0.000000158 0.001763629 0.000001520 ------------------------------------------------------------------- Cartesian Forces: Max 0.010083149 RMS 0.003663418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009659881 RMS 0.003559647 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.05681 0.05682 0.06492 0.06492 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17447 0.23880 0.23880 0.23881 Eigenvalues --- 0.43330 0.43330 0.433311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08087712D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01203656 RMS(Int)= 0.00020350 Iteration 2 RMS(Cart)= 0.00020924 RMS(Int)= 0.00007367 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28845 -0.00196 0.00000 -0.00815 -0.00815 2.28029 R2 2.28845 -0.00196 0.00000 -0.00815 -0.00815 2.28030 R3 2.28841 -0.00196 0.00000 -0.00817 -0.00817 2.28024 R4 1.93964 -0.00966 0.00000 -0.02224 -0.02224 1.91740 R5 1.93964 -0.00966 0.00000 -0.02223 -0.02223 1.91740 R6 1.93964 -0.00966 0.00000 -0.02223 -0.02223 1.91741 R7 3.23501 -0.00320 0.00000 -0.01820 -0.01820 3.21680 A1 1.97860 0.00080 0.00000 0.00500 0.00497 1.98357 A2 1.97852 0.00080 0.00000 0.00495 0.00493 1.98345 A3 1.83653 -0.00097 0.00000 -0.00600 -0.00602 1.83051 A4 1.97852 0.00080 0.00000 0.00495 0.00493 1.98345 A5 1.83652 -0.00097 0.00000 -0.00599 -0.00602 1.83051 A6 1.83655 -0.00097 0.00000 -0.00601 -0.00603 1.83052 A7 1.90746 -0.00285 0.00000 -0.01773 -0.01788 1.88958 A8 1.90745 -0.00285 0.00000 -0.01771 -0.01786 1.88958 A9 1.91379 0.00284 0.00000 0.01760 0.01744 1.93123 A10 1.90744 -0.00285 0.00000 -0.01771 -0.01786 1.88958 A11 1.91380 0.00283 0.00000 0.01760 0.01743 1.93123 A12 1.91383 0.00283 0.00000 0.01759 0.01743 1.93126 D1 -2.09430 0.00000 0.00000 0.00004 0.00004 -2.09426 D2 0.00009 0.00000 0.00000 0.00003 0.00003 0.00012 D3 2.09449 0.00000 0.00000 0.00004 0.00004 2.09453 D4 0.00014 0.00000 0.00000 0.00008 0.00008 0.00022 D5 2.09454 0.00000 0.00000 0.00007 0.00007 2.09460 D6 -2.09425 0.00000 0.00000 0.00007 0.00007 -2.09418 D7 2.09451 0.00000 0.00000 0.00006 0.00006 2.09458 D8 -2.09428 0.00000 0.00000 0.00005 0.00005 -2.09423 D9 0.00012 0.00000 0.00000 0.00006 0.00006 0.00017 Item Value Threshold Converged? Maximum Force 0.009660 0.000450 NO RMS Force 0.003560 0.000300 NO Maximum Displacement 0.032446 0.001800 NO RMS Displacement 0.012104 0.001200 NO Predicted change in Energy=-5.426237D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.001126 -0.005165 0.001974 2 1 0 0.001171 -0.005163 2.021965 3 1 0 1.750392 -0.005171 1.011930 4 1 0 0.109334 -2.375142 1.834134 5 1 0 0.109584 -2.375151 0.189647 6 1 0 1.533633 -2.375191 1.012106 7 5 0 0.584209 -0.315046 1.011957 8 7 0 0.584193 -2.017305 1.011960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.019990 0.000000 3 H 2.019887 2.019887 0.000000 4 H 2.997550 2.379870 2.997641 0.000000 5 H 2.379878 2.997664 2.997534 1.644487 0.000000 6 H 2.997660 2.997547 2.379912 1.644492 1.644492 7 B 1.206680 1.206680 1.206650 2.268365 2.268369 8 N 2.325671 2.325669 2.325662 1.014647 1.014647 6 7 8 6 H 0.000000 7 B 2.268392 0.000000 8 N 1.014652 1.702259 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 Rotational constants (GHZ): 73.9126170 16.9594099 16.9592571 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1659362099 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.89D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 5661885. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -83.2457060946 A.U. after 9 cycles Convg = 0.6950D-08 -V/T = 2.0052 S**2 = 0.0000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000087469 0.000060656 0.000148301 2 1 0.000088142 0.000060675 -0.000147959 3 1 -0.000170896 0.000060948 -0.000000393 4 1 -0.000244042 -0.001071993 0.000420185 5 1 -0.000243082 -0.001071798 -0.000420747 6 1 0.000483557 -0.001069737 0.000000518 7 5 -0.000003802 -0.001218925 -0.000000034 8 7 0.000002654 0.004250174 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.004250174 RMS 0.000995776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001036646 RMS 0.000498884 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.05D+00 RLast= 6.38D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.05496 0.05497 0.06552 0.06553 Eigenvalues --- 0.13541 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16138 0.17251 0.23816 0.23880 0.23881 Eigenvalues --- 0.43330 0.43330 0.495141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.53564148D-05. Quartic linear search produced a step of 0.04257. Iteration 1 RMS(Cart)= 0.00201030 RMS(Int)= 0.00001334 Iteration 2 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000984 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28029 -0.00015 -0.00035 -0.00056 -0.00091 2.27938 R2 2.28030 -0.00015 -0.00035 -0.00056 -0.00091 2.27938 R3 2.28024 -0.00015 -0.00035 -0.00056 -0.00091 2.27933 R4 1.91740 0.00083 -0.00095 0.00225 0.00130 1.91870 R5 1.91740 0.00083 -0.00095 0.00225 0.00130 1.91870 R6 1.91741 0.00083 -0.00095 0.00224 0.00129 1.91871 R7 3.21680 -0.00104 -0.00077 -0.00597 -0.00675 3.21006 A1 1.98357 -0.00011 0.00021 -0.00079 -0.00058 1.98299 A2 1.98345 -0.00012 0.00021 -0.00082 -0.00061 1.98284 A3 1.83051 0.00014 -0.00026 0.00100 0.00074 1.83125 A4 1.98345 -0.00012 0.00021 -0.00082 -0.00061 1.98284 A5 1.83051 0.00014 -0.00026 0.00100 0.00074 1.83125 A6 1.83052 0.00014 -0.00026 0.00099 0.00073 1.83125 A7 1.88958 -0.00080 -0.00076 -0.00497 -0.00575 1.88383 A8 1.88958 -0.00080 -0.00076 -0.00496 -0.00574 1.88384 A9 1.93123 0.00076 0.00074 0.00477 0.00549 1.93671 A10 1.88958 -0.00080 -0.00076 -0.00496 -0.00574 1.88384 A11 1.93123 0.00076 0.00074 0.00476 0.00548 1.93672 A12 1.93126 0.00076 0.00074 0.00475 0.00547 1.93673 D1 -2.09426 0.00000 0.00000 0.00010 0.00011 -2.09415 D2 0.00012 0.00000 0.00000 0.00010 0.00011 0.00023 D3 2.09453 0.00000 0.00000 0.00010 0.00010 2.09463 D4 0.00022 0.00000 0.00000 0.00013 0.00013 0.00036 D5 2.09460 0.00000 0.00000 0.00013 0.00013 2.09474 D6 -2.09418 0.00000 0.00000 0.00013 0.00013 -2.09405 D7 2.09458 0.00000 0.00000 0.00012 0.00012 2.09470 D8 -2.09423 0.00000 0.00000 0.00012 0.00012 -2.09411 D9 0.00017 0.00000 0.00000 0.00012 0.00012 0.00029 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.006709 0.001800 NO RMS Displacement 0.002011 0.001200 NO Predicted change in Energy=-1.882884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.001432 -0.004447 0.002596 2 1 0 0.001573 -0.004444 2.021397 3 1 0 1.749695 -0.004457 1.011875 4 1 0 0.109942 -2.377043 1.832944 5 1 0 0.110308 -2.377050 0.190769 6 1 0 1.532298 -2.377072 1.012174 7 5 0 0.584203 -0.315065 1.011957 8 7 0 0.584191 -2.013754 1.011961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.018801 0.000000 3 H 2.018680 2.018680 0.000000 4 H 2.998526 2.382538 2.998684 0.000000 5 H 2.382542 2.998714 2.998499 1.642174 0.000000 6 H 2.998691 2.998503 2.382554 1.642182 1.642182 7 B 1.206198 1.206198 1.206171 2.269515 2.269517 8 N 2.322873 2.322872 2.322859 1.015334 1.015335 6 7 8 6 H 0.000000 7 B 2.269528 0.000000 8 N 1.015336 1.698689 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 Rotational constants (GHZ): 74.0484708 16.9960931 16.9959144 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1887357355 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 5661885. SCF Done: E(RB+HF-LYP) = -83.2457327250 A.U. after 6 cycles Convg = 0.9217D-08 -V/T = 2.0052 S**2 = 0.0000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000024655 0.000120050 -0.000043308 2 1 -0.000023512 0.000120059 0.000043942 3 1 0.000050771 0.000119627 -0.000000669 4 1 -0.000180703 -0.000461108 0.000310518 5 1 -0.000179168 -0.000461005 -0.000311395 6 1 0.000358587 -0.000459102 0.000000866 7 5 -0.000001870 -0.000961922 0.000000002 8 7 0.000000550 0.001983403 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983403 RMS 0.000497180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000602186 RMS 0.000246874 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.41D+00 RLast= 1.57D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.05438 0.05438 0.06545 0.06545 Eigenvalues --- 0.08306 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16307 0.17361 0.23880 0.23881 0.24484 Eigenvalues --- 0.43330 0.43330 0.467131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.40712666D-06. Quartic linear search produced a step of 0.72502. Iteration 1 RMS(Cart)= 0.00138810 RMS(Int)= 0.00000902 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27938 0.00008 -0.00066 0.00095 0.00029 2.27968 R2 2.27938 0.00008 -0.00066 0.00095 0.00029 2.27968 R3 2.27933 0.00008 -0.00066 0.00095 0.00030 2.27963 R4 1.91870 0.00050 0.00094 0.00055 0.00150 1.92020 R5 1.91870 0.00050 0.00094 0.00055 0.00149 1.92020 R6 1.91871 0.00050 0.00094 0.00055 0.00149 1.92020 R7 3.21006 -0.00060 -0.00489 -0.00191 -0.00680 3.20326 A1 1.98299 -0.00011 -0.00042 -0.00071 -0.00113 1.98186 A2 1.98284 -0.00012 -0.00044 -0.00071 -0.00115 1.98168 A3 1.83125 0.00014 0.00054 0.00087 0.00141 1.83266 A4 1.98284 -0.00012 -0.00044 -0.00071 -0.00115 1.98169 A5 1.83125 0.00014 0.00054 0.00087 0.00141 1.83266 A6 1.83125 0.00014 0.00053 0.00086 0.00139 1.83264 A7 1.88383 -0.00029 -0.00417 0.00025 -0.00394 1.87989 A8 1.88384 -0.00029 -0.00416 0.00025 -0.00393 1.87991 A9 1.93671 0.00028 0.00398 -0.00023 0.00373 1.94045 A10 1.88384 -0.00029 -0.00416 0.00025 -0.00393 1.87991 A11 1.93672 0.00027 0.00398 -0.00023 0.00373 1.94045 A12 1.93673 0.00027 0.00397 -0.00025 0.00370 1.94043 D1 -2.09415 0.00000 0.00008 0.00024 0.00032 -2.09383 D2 0.00023 0.00000 0.00008 0.00025 0.00033 0.00056 D3 2.09463 0.00000 0.00008 0.00024 0.00032 2.09495 D4 0.00036 0.00000 0.00010 0.00025 0.00034 0.00070 D5 2.09474 0.00000 0.00010 0.00026 0.00035 2.09509 D6 -2.09405 0.00000 0.00009 0.00025 0.00035 -2.09370 D7 2.09470 0.00000 0.00009 0.00024 0.00033 2.09503 D8 -2.09411 0.00000 0.00009 0.00025 0.00034 -2.09377 D9 0.00029 0.00000 0.00009 0.00025 0.00033 0.00063 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.004914 0.001800 NO RMS Displacement 0.001388 0.001200 NO Predicted change in Energy=-6.971078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.001447 -0.003765 0.002917 2 1 0 0.001857 -0.003760 2.021232 3 1 0 1.749407 -0.003796 1.011720 4 1 0 0.110088 -2.378266 1.832309 5 1 0 0.110784 -2.378270 0.191213 6 1 0 1.531679 -2.378259 1.012364 7 5 0 0.584196 -0.316063 1.011957 8 7 0 0.584186 -2.011154 1.011961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.018315 0.000000 3 H 2.018179 2.018179 0.000000 4 H 2.999456 2.384467 2.999806 0.000000 5 H 2.384468 2.999855 2.999407 1.641097 0.000000 6 H 2.999802 2.999403 2.384425 1.641107 1.641106 7 B 1.206353 1.206353 1.206328 2.269457 2.269457 8 N 2.321070 2.321070 2.321039 1.016126 1.016126 6 7 8 6 H 0.000000 7 B 2.269444 0.000000 8 N 1.016125 1.695090 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 Rotational constants (GHZ): 74.1090671 17.0336072 17.0334078 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 112 primitive gaussians, 74 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2062907144 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 5661885. SCF Done: E(RB+HF-LYP) = -83.2457400581 A.U. after 7 cycles Convg = 0.2543D-08 -V/T = 2.0052 S**2 = 0.0000 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000018590 0.000056780 -0.000029471 2 1 -0.000016135 0.000056756 0.000030880 3 1 0.000035187 0.000056280 -0.000001435 4 1 -0.000012596 0.000035662 0.000018243 5 1 -0.000009572 0.000035663 -0.000019989 6 1 0.000022393 0.000036690 0.000001716 7 5 0.000000292 -0.000340092 0.000000042 8 7 -0.000000978 0.000062260 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340092 RMS 0.000075883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000170276 RMS 0.000048055 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.05D+00 RLast= 1.23D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.05399 0.05399 0.06531 0.06531 Eigenvalues --- 0.07837 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16247 0.17546 0.23880 0.23881 0.24157 Eigenvalues --- 0.43330 0.43330 0.453191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.63026017D-07. Quartic linear search produced a step of 0.05981. Iteration 1 RMS(Cart)= 0.00031715 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27968 0.00005 0.00002 0.00018 0.00020 2.27987 R2 2.27968 0.00005 0.00002 0.00018 0.00020 2.27987 R3 2.27963 0.00005 0.00002 0.00018 0.00020 2.27983 R4 1.92020 0.00001 0.00009 -0.00001 0.00008 1.92028 R5 1.92020 0.00001 0.00009 -0.00001 0.00008 1.92028 R6 1.92020 0.00001 0.00009 -0.00001 0.00008 1.92027 R7 3.20326 -0.00017 -0.00041 -0.00090 -0.00131 3.20195 A1 1.98186 -0.00005 -0.00007 -0.00030 -0.00037 1.98149 A2 1.98168 -0.00005 -0.00007 -0.00030 -0.00037 1.98131 A3 1.83266 0.00006 0.00008 0.00037 0.00045 1.83311 A4 1.98169 -0.00005 -0.00007 -0.00030 -0.00037 1.98132 A5 1.83266 0.00006 0.00008 0.00037 0.00045 1.83311 A6 1.83264 0.00006 0.00008 0.00036 0.00045 1.83309 A7 1.87989 0.00004 -0.00024 0.00029 0.00005 1.87994 A8 1.87991 0.00004 -0.00024 0.00028 0.00005 1.87996 A9 1.94045 -0.00004 0.00022 -0.00026 -0.00004 1.94041 A10 1.87991 0.00004 -0.00024 0.00028 0.00005 1.87996 A11 1.94045 -0.00004 0.00022 -0.00026 -0.00004 1.94041 A12 1.94043 -0.00004 0.00022 -0.00028 -0.00006 1.94037 D1 -2.09383 0.00000 0.00002 0.00045 0.00047 -2.09336 D2 0.00056 0.00000 0.00002 0.00046 0.00048 0.00103 D3 2.09495 0.00000 0.00002 0.00045 0.00047 2.09543 D4 0.00070 0.00000 0.00002 0.00045 0.00047 0.00117 D5 2.09509 0.00000 0.00002 0.00046 0.00048 2.09557 D6 -2.09370 0.00000 0.00002 0.00045 0.00047 -2.09323 D7 2.09503 0.00000 0.00002 0.00045 0.00047 2.09550 D8 -2.09377 0.00000 0.00002 0.00046 0.00048 -2.09329 D9 0.00063 0.00000 0.00002 0.00045 0.00047 0.00110 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001068 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-2.051986D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2064 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2064 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2063 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0161 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0161 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0161 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6951 -DE/DX = -0.0002 ! ! A1 A(1,7,2) 113.5522 -DE/DX = -0.0001 ! ! A2 A(1,7,3) 113.5422 -DE/DX = -0.0001 ! ! A3 A(1,7,8) 105.0035 -DE/DX = 0.0001 ! ! A4 A(2,7,3) 113.5422 -DE/DX = -0.0001 ! ! A5 A(2,7,8) 105.0035 -DE/DX = 0.0001 ! ! A6 A(3,7,8) 105.0026 -DE/DX = 0.0001 ! ! A7 A(4,8,5) 107.7099 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.711 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.1795 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.7109 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.1795 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.1785 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -119.9678 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) 0.0318 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 120.032 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) 0.04 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 120.0396 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -119.9602 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 120.0361 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -119.9643 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) 0.0359 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.001447 -0.003765 0.002917 2 1 0 0.001857 -0.003760 2.021232 3 1 0 1.749407 -0.003796 1.011720 4 1 0 0.110088 -2.378266 1.832309 5 1 0 0.110784 -2.378270 0.191213 6 1 0 1.531679 -2.378259 1.012364 7 5 0 0.584196 -0.316063 1.011957 8 7 0 0.584186 -2.011154 1.011961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.018315 0.000000 3 H 2.018179 2.018179 0.000000 4 H 2.999456 2.384467 2.999806 0.000000 5 H 2.384468 2.999855 2.999407 1.641097 0.000000 6 H 2.999802 2.999403 2.384425 1.641107 1.641106 7 B 1.206353 1.206353 1.206328 2.269457 2.269457 8 N 2.321070 2.321070 2.321039 1.016126 1.016126 6 7 8 6 H 0.000000 7 B 2.269444 0.000000 8 N 1.016125 1.695090 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 Rotational constants (GHZ): 74.1090671 17.0336072 17.0334078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.38977 -6.67261 -0.95180 -0.55365 -0.55365 Alpha occ. eigenvalues -- -0.51038 -0.35933 -0.27892 -0.27890 Alpha virt. eigenvalues -- -0.00677 0.06299 0.06300 0.12772 0.14941 Alpha virt. eigenvalues -- 0.16206 0.16206 0.25542 0.25543 0.30085 Alpha virt. eigenvalues -- 0.33287 0.33287 0.44111 0.49839 0.53174 Alpha virt. eigenvalues -- 0.53175 0.60723 0.64516 0.66458 0.66458 Alpha virt. eigenvalues -- 0.80300 0.80301 1.11905 1.14843 1.14845 Alpha virt. eigenvalues -- 1.20157 1.20157 1.21707 1.42855 1.44720 Alpha virt. eigenvalues -- 1.61382 1.61385 1.66463 1.66463 1.68132 Alpha virt. eigenvalues -- 1.79706 1.79708 1.83659 2.05149 2.05153 Alpha virt. eigenvalues -- 2.11166 2.12851 2.12855 2.13278 2.32761 Alpha virt. eigenvalues -- 2.37377 2.37378 2.51913 2.51916 2.55164 Alpha virt. eigenvalues -- 2.55164 2.74514 2.80589 2.83678 2.83678 Alpha virt. eigenvalues -- 2.85458 2.98038 2.98039 4.26398 4.66914 Alpha virt. eigenvalues -- 4.66916 14.60009 35.51021 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -14.38977 -6.67261 -0.95180 -0.55365 -0.55365 1 1 H 1S 0.00003 0.00040 0.00430 -0.00656 -0.01201 2 2S -0.00050 -0.00417 0.00922 -0.00786 -0.01438 3 3S -0.00072 0.00481 0.00189 -0.00517 -0.00944 4 4PX -0.00005 -0.00100 0.00106 0.00114 -0.00085 5 4PY 0.00007 0.00051 -0.00104 0.00041 0.00075 6 4PZ -0.00009 -0.00173 0.00183 -0.00088 0.00009 7 2 H 1S 0.00003 0.00040 0.00430 -0.00711 0.01169 8 2S -0.00050 -0.00417 0.00922 -0.00852 0.01400 9 3S -0.00072 0.00481 0.00189 -0.00559 0.00919 10 4PX -0.00005 -0.00100 0.00106 0.00110 0.00090 11 4PY 0.00007 0.00051 -0.00104 0.00045 -0.00073 12 4PZ 0.00009 0.00174 -0.00183 0.00087 0.00013 13 3 H 1S 0.00003 0.00040 0.00430 0.01368 0.00032 14 2S -0.00050 -0.00417 0.00922 0.01638 0.00038 15 3S -0.00072 0.00481 0.00188 0.01076 0.00025 16 4PX 0.00010 0.00200 -0.00212 -0.00039 -0.00001 17 4PY 0.00007 0.00051 -0.00104 -0.00086 -0.00002 18 4PZ 0.00000 0.00000 0.00000 -0.00004 0.00163 19 4 H 1S -0.00009 -0.00020 0.08918 -0.08908 0.14609 20 2S -0.00179 0.00124 0.08614 -0.11019 0.18070 21 3S 0.00037 0.00005 0.00158 -0.03921 0.06431 22 4PX -0.00082 0.00011 0.01048 0.00735 0.01429 23 4PY -0.00043 0.00037 0.00618 -0.00462 0.00757 24 4PZ 0.00142 -0.00020 -0.01813 0.01431 -0.00824 25 5 H 1S -0.00009 -0.00020 0.08918 -0.08199 -0.15019 26 2S -0.00179 0.00124 0.08614 -0.10142 -0.18576 27 3S 0.00037 0.00005 0.00158 -0.03609 -0.06611 28 4PX -0.00082 0.00011 0.01046 0.00804 -0.01391 29 4PY -0.00043 0.00037 0.00618 -0.00425 -0.00779 30 4PZ -0.00142 0.00020 0.01814 -0.01389 -0.00892 31 6 H 1S -0.00009 -0.00020 0.08918 0.17106 0.00409 32 2S -0.00179 0.00124 0.08614 0.21158 0.00506 33 3S 0.00037 0.00005 0.00158 0.07529 0.00180 34 4PX 0.00164 -0.00023 -0.02094 -0.01672 -0.00041 35 4PY -0.00043 0.00037 0.00618 0.00887 0.00021 36 4PZ 0.00000 0.00000 -0.00001 -0.00039 0.01584 37 7 B 1S 0.00001 0.57790 -0.01423 -0.00001 0.00000 38 2S -0.00005 0.45300 -0.02059 -0.00001 0.00000 39 2PX 0.00000 0.00000 0.00000 0.02322 0.00055 40 2PY -0.00012 -0.00144 -0.01774 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 -0.00055 0.02322 42 3S 0.00004 0.02237 0.04550 0.00001 0.00000 43 3PX 0.00000 0.00000 0.00000 0.02895 0.00068 44 3PY -0.00022 0.00223 -0.03489 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 -0.00068 0.02895 46 4S 0.00431 -0.01535 -0.00111 0.00002 0.00000 47 4PX 0.00000 0.00000 0.00000 0.00140 0.00004 48 4PY -0.00095 -0.00107 -0.00025 -0.00001 0.00000 49 4PZ 0.00000 0.00000 0.00000 -0.00004 0.00141 50 5D 0 0.00008 0.00099 -0.00802 -0.00290 -0.00007 51 5D+1 0.00000 0.00000 0.00000 0.00008 -0.00335 52 5D-1 0.00000 0.00000 0.00000 0.00018 -0.00759 53 5D+2 0.00014 0.00172 -0.01389 0.00168 0.00004 54 5D-2 0.00000 0.00000 0.00000 -0.00759 -0.00018 55 8 N 1S 0.55736 -0.00003 -0.11372 0.00000 0.00000 56 2S 0.46573 -0.00006 -0.17901 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.22661 0.00533 58 2PY -0.00071 0.00013 -0.03120 0.00001 0.00000 59 2PZ 0.00000 0.00000 0.00000 -0.00533 0.22661 60 3S 0.01542 0.00060 0.49753 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.33177 0.00780 62 3PY -0.00090 0.00046 -0.04216 0.00001 0.00000 63 3PZ 0.00000 0.00000 0.00000 -0.00780 0.33177 64 4S -0.00406 -0.00193 0.30652 0.00001 0.00000 65 4PX 0.00000 0.00000 0.00000 0.22159 0.00521 66 4PY -0.00203 -0.00034 -0.02144 0.00001 0.00000 67 4PZ 0.00000 0.00000 0.00000 -0.00521 0.22159 68 5D 0 0.00034 0.00006 0.00144 -0.01291 -0.00032 69 5D+1 0.00000 0.00000 0.00000 0.00037 -0.01491 70 5D-1 0.00000 0.00000 0.00000 0.00042 -0.01769 71 5D+2 0.00059 0.00010 0.00250 0.00746 0.00018 72 5D-2 0.00000 0.00000 0.00000 -0.01769 -0.00042 6 7 8 9 10 O O O O V EIGENVALUES -- -0.51038 -0.35933 -0.27892 -0.27890 -0.00677 1 1 H 1S 0.06374 -0.08211 -0.14661 -0.08486 0.00911 2 2S 0.08845 -0.12316 -0.21701 -0.12561 0.00261 3 3S 0.03638 -0.06273 -0.17162 -0.09934 -0.20692 4 4PX 0.00514 -0.00526 -0.01001 0.00510 0.00224 5 4PY -0.00411 -0.00176 0.00682 0.00395 0.00763 6 4PZ 0.00890 -0.00910 -0.00644 -0.01001 0.00388 7 2 H 1S 0.06374 -0.08211 0.14679 -0.08455 0.00911 8 2S 0.08845 -0.12316 0.21728 -0.12514 0.00261 9 3S 0.03638 -0.06273 0.17183 -0.09899 -0.20692 10 4PX 0.00514 -0.00525 0.01000 0.00512 0.00224 11 4PY -0.00411 -0.00176 -0.00683 0.00393 0.00763 12 4PZ -0.00890 0.00910 -0.00646 0.01000 -0.00388 13 3 H 1S 0.06375 -0.08212 -0.00018 0.16940 0.00912 14 2S 0.08846 -0.12318 -0.00027 0.25074 0.00261 15 3S 0.03638 -0.06273 -0.00020 0.19831 -0.20684 16 4PX -0.01028 0.01051 0.00002 -0.01222 -0.00448 17 4PY -0.00410 -0.00176 0.00001 -0.00788 0.00763 18 4PZ 0.00000 0.00000 0.01088 0.00001 0.00000 19 4 H 1S -0.04126 -0.02883 -0.03143 0.01813 -0.03301 20 2S -0.04418 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0.00000 0.00046 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00099 71 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 71 5D+2 0.00017 72 5D-2 0.00000 0.00099 Gross orbital populations: 1 1 1 H 1S 0.27020 2 2S 0.53764 3 3S 0.27735 4 4PX 0.00433 5 4PY 0.00192 6 4PZ 0.00647 7 2 H 1S 0.27020 8 2S 0.53764 9 3S 0.27735 10 4PX 0.00432 11 4PY 0.00192 12 4PZ 0.00647 13 3 H 1S 0.27020 14 2S 0.53765 15 3S 0.27734 16 4PX 0.00754 17 4PY 0.00192 18 4PZ 0.00325 19 4 H 1S 0.27446 20 2S 0.38133 21 3S 0.05345 22 4PX 0.01107 23 4PY 0.01171 24 4PZ 0.01718 25 5 H 1S 0.27446 26 2S 0.38133 27 3S 0.05345 28 4PX 0.01106 29 4PY 0.01171 30 4PZ 0.01719 31 6 H 1S 0.27446 32 2S 0.38133 33 3S 0.05345 34 4PX 0.02024 35 4PY 0.01171 36 4PZ 0.00801 37 7 B 1S 1.13001 38 2S 0.85649 39 2PX 0.20025 40 2PY 0.09762 41 2PZ 0.20025 42 3S 0.61536 43 3PX 0.41243 44 3PY 0.20638 45 3PZ 0.41242 46 4S 0.30244 47 4PX 0.25404 48 4PY 0.06670 49 4PZ 0.25405 50 5D 0 0.01744 51 5D+1 0.01234 52 5D-1 0.00330 53 5D+2 0.02763 54 5D-2 0.00330 55 8 N 1S 1.09454 56 2S 0.89655 57 2PX 0.25660 58 2PY 0.29502 59 2PZ 0.25660 60 3S 0.87433 61 3PX 0.58314 62 3PY 0.65366 63 3PZ 0.58314 64 4S 0.59432 65 4PX 0.37363 66 4PY 0.52983 67 4PZ 0.37364 68 5D 0 0.00314 69 5D+1 0.00390 70 5D-1 0.00628 71 5D+2 0.00164 72 5D-2 0.00628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.761366 -0.032485 -0.032504 0.004117 -0.011551 0.004123 2 H -0.032485 0.761366 -0.032504 -0.011551 0.004123 0.004117 3 H -0.032504 -0.032504 0.761394 0.004124 0.004118 -0.011552 4 H 0.004117 -0.011551 0.004124 0.452872 -0.022238 -0.022237 5 H -0.011551 0.004123 0.004118 -0.022238 0.452872 -0.022237 6 H 0.004123 0.004117 -0.011552 -0.022237 -0.022237 0.452866 7 B 0.427487 0.427486 0.427480 -0.019890 -0.019890 -0.019888 8 N -0.022648 -0.022648 -0.022646 0.364006 0.364006 0.364002 7 8 1 H 0.427487 -0.022648 2 H 0.427486 -0.022648 3 H 0.427480 -0.022646 4 H -0.019890 0.364006 5 H -0.019890 0.364006 6 H -0.019888 0.364002 7 B 3.652798 0.196880 8 N 0.196880 6.165268 Mulliken atomic charges: 1 1 H -0.097903 2 H -0.097903 3 H -0.097909 4 H 0.250798 5 H 0.250798 6 H 0.250804 7 B -0.072464 8 N -0.386219 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 B -0.366180 8 N 0.366180 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 301.5020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -5.6002 Z= 0.0000 Tot= 5.6002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2598 YY= -2.5695 ZZ= -16.2596 XY= -3.2714 XZ= -0.0001 YZ= -5.6672 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5635 YY= 9.1268 ZZ= -4.5633 XY= -3.2714 XZ= -0.0001 YZ= -5.6672 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.9350 YYY= 16.8129 ZZZ= -49.3640 XYY= -1.5014 XXY= 9.6541 XXZ= -16.4524 XZZ= -10.0608 YZZ= 5.8304 YYZ= -2.6002 XYZ= -3.3106 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.5902 YYYY= -131.7511 ZZZZ= -138.5218 XXXY= 16.6130 XXXZ= -28.2659 YYYX= 9.8225 YYYZ= 17.0141 ZZZX= -30.5442 ZZZY= 29.3110 XXYY= -30.2078 XXZZ= -35.7225 YYZZ= -31.9626 XXYZ= 9.7660 YYXZ= -1.5194 ZZXY= 5.9458 N-N= 4.020629071445D+01 E-N=-2.729178331702D+02 KE= 8.281477617329D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.38977 22.05163 2 O -6.67261 10.84823 3 O -0.95180 1.87379 4 O -0.55365 1.36911 5 O -0.55365 1.36910 6 O -0.51038 1.18557 7 O -0.35933 1.24152 8 O -0.27892 0.73422 9 O -0.27890 0.73423 10 V -0.00677 0.76136 11 V 0.06299 0.75762 12 V 0.06300 0.75763 13 V 0.12772 0.58058 14 V 0.14941 0.94598 15 V 0.16206 0.51574 16 V 0.16206 0.51575 17 V 0.25542 0.68622 18 V 0.25543 0.68614 19 V 0.30085 1.17335 20 V 0.33287 1.02071 21 V 0.33287 1.02065 22 V 0.44111 1.61090 23 V 0.49839 1.34263 24 V 0.53174 1.39289 25 V 0.53175 1.39293 26 V 0.60723 1.99015 27 V 0.64516 2.00715 28 V 0.66458 2.12203 29 V 0.66458 2.12201 30 V 0.80300 1.49155 31 V 0.80301 1.49155 32 V 1.11905 2.58079 33 V 1.14843 1.79132 34 V 1.14845 1.79134 35 V 1.20157 1.98743 36 V 1.20157 1.98744 37 V 1.21707 2.41345 38 V 1.42855 1.97675 39 V 1.44720 2.17403 40 V 1.61382 2.27623 41 V 1.61385 2.27625 42 V 1.66463 2.72160 43 V 1.66463 2.72156 44 V 1.68132 2.88931 45 V 1.79706 3.22592 46 V 1.79708 3.22602 47 V 1.83659 2.79475 48 V 2.05149 3.10734 49 V 2.05153 3.10765 50 V 2.11166 3.57238 51 V 2.12851 3.57137 52 V 2.12855 3.57108 53 V 2.13278 3.79800 54 V 2.32761 4.04388 55 V 2.37377 3.58524 56 V 2.37378 3.58536 57 V 2.51913 3.69461 58 V 2.51916 3.69526 59 V 2.55164 3.79853 60 V 2.55164 3.79913 61 V 2.74514 4.65168 62 V 2.80589 4.14102 63 V 2.83678 3.93247 64 V 2.83678 3.93238 65 V 2.85458 4.61619 66 V 2.98038 5.51390 67 V 2.98039 5.51386 68 V 4.26398 9.02098 69 V 4.66914 9.05199 70 V 4.66916 9.05201 71 V 14.60009 37.30079 72 V 35.51021 89.01863 Total kinetic energy from orbitals= 8.281477617329D+01 Final structure in terms of initial Z-matrix: H H,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,4,B4,2,A3,1,D2,0 H,5,B5,4,A4,2,D3,0 B,3,B6,2,A5,1,D4,0 N,7,B7,3,A6,2,D5,0 Variables: B1=2.01831462 B2=2.01817871 B3=2.38446685 B4=1.64109659 B5=1.6411062 B6=1.20632813 B7=1.69509047 A1=59.99776549 A2=85.45607082 A3=94.54559877 A4=60.0002082 A5=33.22928951 A6=105.00261405 D1=-87.38819807 D2=0.03599599 D3=92.60748567 D4=-28.190832 D5=-114.14890561 1|1|UNPC-UNK|FOpt|RB3LYP|6-311G(d,p)|B1H6N1|PCUSER|11-Feb-2009|0||# op t b3lyp/6-311g(d,p) nosymm geom=connectivity pop=full||NH3BH3 Eclipsed Optimisation||0,1|H,0.001447455,-0.0037646415,0.0029169853|H,0.001856 5086,-0.0037600182,2.0212315669|H,1.7494066261,-0.0037961337,1.0117198 491|H,0.1100879661,-2.378265557,1.8323094528|H,0.11078425,-2.378270298 9,0.1912130109|H,1.5316786235,-2.3782590989,1.0123638781|B,0.584195600 5,-0.3160632894,1.0119569515|N,0.5841858523,-2.0111537587,1.0119611895 ||Version=IA32W-G03RevE.01|HF=-83.2457401|RMSD=2.543e-009|RMSF=7.588e- 005|Thermal=0.|Dipole=-0.0000329,-2.2032925,0.0000056|PG=C01 [X(B1H6N1 )]||@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 2 minutes 32.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 11 11:26:08 2009.