Entering Link 1 = C:\G16W\l1.exe PID= 15644. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: EM64W-G16RevC.01 30-May-2019 06-May-2026 ****************************************** %mem=2GB %chk=D:\IR_NH3BH3_opt.chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine pop= (full,nbo) ---------------------------------------------------------------------- 1/7=10,18=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=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/7=10,18=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=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- NH3BH3 Optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 3.60148 -1.40219 -0.87878 H 3.60125 -2.96946 -1.7837 H 3.6012 -2.96951 0.02608 H 5.89234 -3.4918 -0.87872 H 5.89186 -1.92458 -1.78376 H 5.89188 -1.9245 0.02614 B 5.49684 -2.44712 -0.87878 N 3.99659 -2.44712 -0.87878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1171 estimate D2E/DX2 ! ! R2 R(2,8) 1.1171 estimate D2E/DX2 ! ! R3 R(3,8) 1.1171 estimate D2E/DX2 ! ! R4 R(4,7) 1.117 estimate D2E/DX2 ! ! R5 R(5,7) 1.1172 estimate D2E/DX2 ! ! R6 R(6,7) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5002 estimate D2E/DX2 ! ! A1 A(4,7,5) 108.1971 estimate D2E/DX2 ! ! A2 A(4,7,6) 108.1957 estimate D2E/DX2 ! ! A3 A(4,7,8) 110.7359 estimate D2E/DX2 ! ! A4 A(5,7,6) 108.1987 estimate D2E/DX2 ! ! A5 A(5,7,8) 110.7071 estimate D2E/DX2 ! ! A6 A(6,7,8) 110.7081 estimate D2E/DX2 ! ! A7 A(1,8,2) 108.191 estimate D2E/DX2 ! ! A8 A(1,8,3) 108.1922 estimate D2E/DX2 ! ! A9 A(1,8,7) 110.7128 estimate D2E/DX2 ! ! A10 A(2,8,3) 108.193 estimate D2E/DX2 ! ! A11 A(2,8,7) 110.7248 estimate D2E/DX2 ! ! A12 A(3,8,7) 110.7282 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.9967 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0088 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 59.9984 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -59.9975 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 59.997 estimate D2E/DX2 ! ! D6 D(5,7,8,3) -179.9958 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.992 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 179.9866 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 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 3.601477 -1.402191 -0.878782 2 1 0 3.601255 -2.969464 -1.783704 3 1 0 3.601196 -2.969509 0.026081 4 1 0 5.892341 -3.491801 -0.878722 5 1 0 5.891863 -1.924580 -1.783760 6 1 0 5.891881 -1.924498 0.026139 7 5 0 5.496841 -2.447122 -0.878782 8 7 0 3.996591 -2.447122 -0.878782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 H 3.100730 2.518115 2.518095 0.000000 5 H 2.517488 2.517671 3.100735 1.809772 0.000000 6 H 2.517466 3.100718 2.517794 1.809755 1.809899 7 B 2.164321 2.164479 2.164517 1.117038 1.117174 8 N 1.117137 1.117146 1.117140 2.164537 2.164276 6 7 8 6 H 0.000000 7 B 1.117173 0.000000 8 N 2.164288 1.500250 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 -1.061861 0.077248 1.042048 2 1 0 -1.062108 0.863819 -0.587840 3 1 0 -1.062162 -0.941016 -0.454080 4 1 0 1.228973 -0.077301 -1.041871 5 1 0 1.228515 0.941131 0.454148 6 1 0 1.228538 -0.863809 0.588043 7 5 0 0.833488 -0.000005 -0.000050 8 7 0 -0.666762 -0.000007 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501028 20.0984298 20.0981222 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7274194433 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 60 RedAO= T EigKep= 5.69D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2561356. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1836785626 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: 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) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.43761 -6.62437 -0.92390 -0.52662 -0.52661 Alpha occ. eigenvalues -- -0.51884 -0.36533 -0.25521 -0.25520 Alpha virt. eigenvalues -- -0.00031 0.06732 0.06732 0.23255 0.24781 Alpha virt. eigenvalues -- 0.24785 0.29802 0.45128 0.45129 0.49988 Alpha virt. eigenvalues -- 0.67092 0.69322 0.69326 0.73652 0.75664 Alpha virt. eigenvalues -- 0.75665 0.86743 0.97680 0.97680 1.13698 Alpha virt. eigenvalues -- 1.20114 1.20117 1.43830 1.58540 1.58548 Alpha virt. eigenvalues -- 1.78211 1.94176 1.94191 1.95622 2.01272 Alpha virt. eigenvalues -- 2.01277 2.12759 2.25395 2.25399 2.34313 Alpha virt. eigenvalues -- 2.45714 2.45729 2.57999 2.68565 2.73393 Alpha virt. eigenvalues -- 2.73397 2.87487 2.87496 2.94155 3.25565 Alpha virt. eigenvalues -- 3.25566 3.28269 3.48937 3.48948 3.63269 Alpha virt. eigenvalues -- 4.07179 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.43761 -6.62437 -0.92390 -0.52662 -0.52661 1 1 H 1S 0.00028 0.00022 0.11636 0.13395 0.22334 2 2S -0.00030 0.00141 0.01521 0.08630 0.14390 3 3PX 0.00002 0.00031 0.00567 0.00360 0.00599 4 3PY -0.00001 -0.00001 -0.00118 0.00816 -0.00592 5 3PZ -0.00007 -0.00014 -0.01587 -0.00670 -0.00973 6 2 H 1S 0.00028 0.00022 0.11635 0.12640 -0.22792 7 2S -0.00030 0.00141 0.01521 0.08144 -0.14684 8 3PX 0.00002 0.00031 0.00567 0.00340 -0.00609 9 3PY -0.00006 -0.00011 -0.01316 0.00021 0.01132 10 3PZ 0.00004 0.00008 0.00895 0.01051 -0.00179 11 3 H 1S 0.00028 0.00022 0.11635 -0.26063 0.00425 12 2S -0.00030 0.00141 0.01521 -0.16791 0.00274 13 3PX 0.00002 0.00031 0.00567 -0.00696 0.00013 14 3PY 0.00007 0.00012 0.01433 -0.01074 -0.00421 15 3PZ 0.00003 0.00006 0.00692 -0.00500 0.00915 16 4 H 1S 0.00002 -0.00023 0.01230 -0.01509 -0.02522 17 2S 0.00007 0.00620 0.01072 -0.01429 -0.02386 18 3PX 0.00003 -0.00028 -0.00131 0.00038 0.00063 19 3PY 0.00000 0.00006 0.00014 0.00108 -0.00075 20 3PZ 0.00000 0.00083 0.00184 -0.00070 -0.00098 21 5 H 1S 0.00002 -0.00023 0.01230 0.02970 -0.00035 22 2S 0.00007 0.00620 0.01073 0.02802 -0.00037 23 3PX 0.00003 -0.00028 -0.00131 -0.00075 0.00001 24 3PY 0.00000 -0.00075 -0.00167 -0.00111 -0.00057 25 3PZ 0.00000 -0.00036 -0.00080 -0.00051 0.00119 26 6 H 1S 0.00002 -0.00023 0.01230 -0.01423 0.02601 27 2S 0.00007 0.00620 0.01073 -0.01348 0.02453 28 3PX 0.00003 -0.00028 -0.00131 0.00036 -0.00065 29 3PY 0.00000 0.00069 0.00153 0.00017 0.00125 30 3PZ 0.00000 -0.00047 -0.00104 0.00128 -0.00008 31 7 B 1S -0.00001 0.99245 -0.04550 -0.00021 -0.00024 32 2S -0.00003 0.05938 0.06008 0.00030 0.00033 33 2PX -0.00040 -0.00222 -0.06925 -0.00012 -0.00013 34 2PY 0.00000 0.00000 0.00000 0.06462 -0.03253 35 2PZ 0.00000 0.00000 0.00000 0.03253 0.06462 36 3S -0.00076 -0.02852 -0.02398 0.00016 0.00018 37 3PX 0.00024 -0.00060 0.01092 -0.00001 -0.00002 38 3PY 0.00000 0.00000 0.00000 -0.00333 0.00167 39 3PZ 0.00000 0.00000 0.00000 -0.00168 -0.00333 40 4XX 0.00048 -0.00984 0.01877 0.00002 0.00002 41 4YY -0.00002 -0.01069 -0.00678 0.00056 0.00068 42 4ZZ -0.00002 -0.01069 -0.00678 -0.00058 -0.00070 43 4XY 0.00000 0.00000 0.00000 -0.00934 0.00470 44 4XZ 0.00000 0.00000 0.00000 -0.00470 -0.00934 45 4YZ 0.00000 0.00000 0.00000 0.00081 -0.00066 46 8 N 1S 0.99272 -0.00017 -0.20532 0.00000 0.00000 47 2S 0.03441 0.00015 0.43882 0.00000 0.00000 48 2PX -0.00071 -0.00032 -0.03031 0.00057 0.00065 49 2PY 0.00000 0.00000 0.00000 0.43182 -0.21737 50 2PZ 0.00000 0.00000 0.00001 0.21737 0.43182 51 3S 0.00415 0.00021 0.45331 -0.00002 -0.00002 52 3PX 0.00029 0.00079 -0.01863 0.00033 0.00037 53 3PY 0.00000 0.00000 0.00000 0.23692 -0.11926 54 3PZ 0.00000 0.00000 0.00001 0.11926 0.23692 55 4XX -0.00842 -0.00015 -0.00761 0.00001 0.00001 56 4YY -0.00829 -0.00015 -0.00675 -0.00707 -0.00860 57 4ZZ -0.00829 -0.00015 -0.00675 0.00707 0.00860 58 4XY 0.00000 0.00000 0.00000 -0.01249 0.00628 59 4XZ 0.00000 0.00000 0.00000 -0.00628 -0.01248 60 4YZ 0.00000 0.00000 0.00000 -0.00992 0.00816 6 7 8 9 10 O O O O V Eigenvalues -- -0.51884 -0.36533 -0.25521 -0.25520 -0.00031 1 1 H 1S -0.07722 -0.04376 -0.08343 0.02843 -0.10253 2 2S -0.04622 -0.06722 -0.10682 0.03641 -0.76819 3 3PX 0.00748 0.00841 0.00267 -0.00091 0.00070 4 3PY 0.00049 0.00016 -0.00025 -0.00128 -0.00084 5 3PZ 0.00671 0.00222 0.00226 -0.00067 -0.01128 6 2 H 1S -0.07656 -0.04376 0.01709 -0.08650 -0.10251 7 2S -0.04578 -0.06721 0.02192 -0.11079 -0.76820 8 3PX 0.00749 0.00841 -0.00055 0.00277 0.00070 9 3PY 0.00553 0.00184 -0.00109 0.00178 -0.00935 10 3PZ -0.00379 -0.00125 -0.00080 -0.00151 0.00636 11 3 H 1S -0.07640 -0.04376 0.06636 0.05805 -0.10251 12 2S -0.04568 -0.06721 0.08501 0.07435 -0.76820 13 3PX 0.00749 0.00841 -0.00213 -0.00186 0.00070 14 3PY -0.00603 -0.00200 0.00197 0.00098 0.01019 15 3PZ -0.00293 -0.00097 0.00000 0.00156 0.00492 16 4 H 1S 0.09907 -0.14873 -0.25876 0.08818 0.02330 17 2S 0.06790 -0.15567 -0.28169 0.09599 -0.09510 18 3PX -0.00346 0.00049 0.00608 -0.00207 0.00287 19 3PY 0.00058 -0.00055 0.00169 0.00616 0.00015 20 3PZ 0.00777 -0.00740 -0.00505 0.00122 0.00198 21 5 H 1S 0.09897 -0.14861 0.20580 0.18001 0.02331 22 2S 0.06780 -0.15560 0.22412 0.19603 -0.09519 23 3PX -0.00345 0.00048 -0.00483 -0.00423 0.00288 24 3PY -0.00701 0.00668 -0.00535 -0.00099 -0.00179 25 3PZ -0.00339 0.00322 0.00209 -0.00582 -0.00086 26 6 H 1S 0.09899 -0.14862 0.05306 -0.26822 0.02331 27 2S 0.06782 -0.15559 0.05779 -0.29209 -0.09519 28 3PX -0.00345 0.00048 -0.00125 0.00630 0.00287 29 3PY 0.00644 -0.00613 0.00436 -0.00351 0.00164 30 3PZ -0.00439 0.00417 0.00462 0.00389 -0.00112 31 7 B 1S -0.16694 0.09257 0.00000 0.00000 -0.01153 32 2S 0.23275 -0.15138 0.00001 0.00000 0.01002 33 2PX -0.08280 -0.28273 -0.00001 0.00000 0.08964 34 2PY -0.00004 0.00000 0.15066 0.35389 0.00001 35 2PZ -0.00014 0.00005 0.35392 -0.15067 0.00005 36 3S 0.12907 -0.07273 -0.00003 0.00001 0.22994 37 3PX -0.01358 -0.03640 -0.00002 0.00000 0.16897 38 3PY 0.00000 0.00000 0.07000 0.16442 0.00002 39 3PZ 0.00001 0.00002 0.16445 -0.07001 0.00017 40 4XX 0.01139 0.03181 -0.00001 0.00000 -0.00029 41 4YY -0.00748 -0.01876 0.01988 -0.00362 -0.00285 42 4ZZ -0.00748 -0.01877 -0.01986 0.00362 -0.00285 43 4XY 0.00001 0.00000 0.00380 0.00894 0.00000 44 4XZ 0.00002 0.00001 0.00895 -0.00381 0.00000 45 4YZ 0.00000 0.00000 0.00419 0.02295 0.00000 46 8 N 1S -0.00330 -0.04630 0.00002 -0.00001 -0.12918 47 2S 0.00806 0.11862 -0.00005 0.00002 0.21720 48 2PX 0.41964 0.35071 -0.00008 0.00003 -0.21468 49 2PY -0.00025 -0.00001 -0.03146 -0.07389 0.00001 50 2PZ -0.00096 -0.00005 -0.07390 0.03146 0.00002 51 3S -0.00219 0.17256 -0.00013 0.00004 1.49450 52 3PX 0.24346 0.20164 -0.00004 0.00002 -0.33783 53 3PY -0.00014 -0.00001 -0.01561 -0.03667 0.00002 54 3PZ -0.00053 -0.00004 -0.03670 0.01563 0.00003 55 4XX 0.00699 -0.00729 0.00001 0.00000 -0.02049 56 4YY -0.00287 -0.00084 0.00688 -0.00126 -0.03698 57 4ZZ -0.00291 -0.00084 -0.00688 0.00126 -0.03698 58 4XY 0.00001 0.00000 0.00769 0.01806 0.00000 59 4XZ 0.00003 0.00000 0.01806 -0.00769 0.00000 60 4YZ 0.00000 0.00000 0.00145 0.00794 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.06732 0.06732 0.23255 0.24781 0.24785 1 1 H 1S -0.08154 0.14946 0.04444 0.00020 -0.07162 2 2S -0.62434 1.14443 0.40044 0.00009 -0.05488 3 3PX 0.00353 -0.00648 -0.00110 -0.00007 0.02394 4 3PY -0.00844 -0.00392 0.00014 -0.00170 -0.00001 5 3PZ -0.00329 0.00747 0.00183 0.00013 -0.00011 6 2 H 1S 0.17020 -0.00412 0.04466 -0.06201 0.03552 7 2S 1.30326 -0.03151 0.40053 -0.04666 0.02577 8 3PX -0.00738 0.00018 -0.00118 0.02075 -0.01191 9 3PY 0.00662 -0.00540 0.00152 -0.00056 -0.00078 10 3PZ -0.00477 -0.00759 -0.00104 -0.00065 -0.00125 11 3 H 1S -0.08866 -0.14534 0.04467 0.06181 0.03588 12 2S -0.67894 -1.11291 0.40054 0.04643 0.02594 13 3PX 0.00384 0.00630 -0.00118 -0.02069 -0.01202 14 3PY 0.00037 0.00838 -0.00165 -0.00046 0.00059 15 3PZ 0.00901 -0.00134 -0.00080 0.00073 -0.00135 16 4 H 1S 0.01448 -0.02655 -0.02516 -0.00031 0.11092 17 2S 0.03177 -0.05831 -0.60098 -0.00613 2.17989 18 3PX 0.00105 -0.00193 0.01376 0.00000 -0.00175 19 3PY 0.00172 0.00082 0.00028 0.01442 0.00015 20 3PZ 0.00053 -0.00127 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populations: 1 1 1 H 1S 0.46657 2 2S 0.21260 3 3PX 0.00505 4 3PY 0.00276 5 3PZ 0.01188 6 2 H 1S 0.46658 7 2S 0.21262 8 3PX 0.00505 9 3PY 0.00901 10 3PZ 0.00563 11 3 H 1S 0.46658 12 2S 0.21262 13 3PX 0.00505 14 3PY 0.01019 15 3PZ 0.00445 16 4 H 1S 0.54597 17 2S 0.55142 18 3PX 0.00149 19 3PY 0.00169 20 3PZ 0.00403 21 5 H 1S 0.54594 22 2S 0.55157 23 3PX 0.00149 24 3PY 0.00359 25 3PZ 0.00212 26 6 H 1S 0.54594 27 2S 0.55156 28 3PX 0.00149 29 3PY 0.00329 30 3PZ 0.00242 31 7 B 1S 1.99128 32 2S 0.50951 33 2PX 0.43648 34 2PY 0.64583 35 2PZ 0.64589 36 3S 0.21171 37 3PX 0.02199 38 3PY 0.27134 39 3PZ 0.27139 40 4XX 0.01644 41 4YY 0.00697 42 4ZZ 0.00697 43 4XY 0.00624 44 4XZ 0.00625 45 4YZ 0.00911 46 8 N 1S 1.99176 47 2S 0.80102 48 2PX 0.92186 49 2PY 0.76841 50 2PZ 0.76842 51 3S 0.85646 52 3PX 0.50854 53 3PY 0.46133 54 3PZ 0.46133 55 4XX -0.01167 56 4YY -0.00830 57 4ZZ -0.00830 58 4XY 0.00846 59 4XZ 0.00845 60 4YZ 0.00419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.454173 -0.021390 -0.021389 0.005356 -0.003239 -0.003241 2 H -0.021390 0.454233 -0.021390 -0.003236 -0.003239 0.005361 3 H -0.021389 -0.021390 0.454231 -0.003236 0.005361 -0.003237 4 H 0.005356 -0.003236 -0.003236 0.747923 -0.017989 -0.017991 5 H -0.003239 -0.003239 0.005361 -0.017989 0.748116 -0.017987 6 H -0.003241 0.005361 -0.003237 -0.017991 -0.017987 0.748109 7 B -0.033116 -0.033112 -0.033109 0.422668 0.422612 0.422615 8 N 0.321700 0.321659 0.321658 -0.028891 -0.028929 -0.028928 7 8 1 H -0.033116 0.321700 2 H -0.033112 0.321659 3 H -0.033109 0.321658 4 H 0.422668 -0.028891 5 H 0.422612 -0.028929 6 H 0.422615 -0.028928 7 B 3.638125 0.250720 8 N 0.250720 6.402968 Mulliken charges: 1 1 H 0.301146 2 H 0.301113 3 H 0.301112 4 H -0.104603 5 H -0.104706 6 H -0.104702 7 B -0.057402 8 N -0.531958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.371414 8 N 0.371414 Electronic spatial extent (au): = 109.4363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6586 Y= 0.0000 Z= -0.0002 Tot= 5.6586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1928 YY= -14.9505 ZZ= -14.9500 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8283 YY= 0.4139 ZZ= 0.4144 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6013 YYY= -0.4284 ZZZ= 1.8974 XYY= -7.5298 XXY= -0.0002 XXZ= -0.0010 XZZ= -7.5291 YZZ= 0.4284 YYZ= -1.8984 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.5973 YYYY= -31.3567 ZZZZ= -31.3519 XXXY= 0.0003 XXXZ= 0.0004 YYYX= 0.2660 YYYZ= 0.0000 ZZZX= -1.1812 ZZZY= 0.0002 XXYY= -20.6863 XXZZ= -20.6863 YYZZ= -10.4517 XXYZ= 0.0001 YYXZ= 1.1793 ZZXY= -0.2662 N-N= 4.172741944325D+01 E-N=-2.756667663498D+02 KE= 8.241613976779D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.437606 21.961236 2 O -6.624366 10.785406 3 O -0.923904 1.855988 4 O -0.526618 1.264810 5 O -0.526614 1.264814 6 O -0.518840 1.339926 7 O -0.365329 1.173360 8 O -0.255205 0.781286 9 O -0.255200 0.781245 10 V -0.000306 1.164121 11 V 0.067317 1.162885 12 V 0.067319 1.162875 13 V 0.232547 0.919168 14 V 0.247809 0.654665 15 V 0.247845 0.654734 16 V 0.298017 1.122366 17 V 0.451276 1.358768 18 V 0.451287 1.358818 19 V 0.499883 1.735898 20 V 0.670917 2.017445 21 V 0.693223 1.728056 22 V 0.693264 1.728084 23 V 0.736516 2.343245 24 V 0.756641 2.808242 25 V 0.756654 2.808262 26 V 0.867430 2.115020 27 V 0.976797 2.052981 28 V 0.976804 2.053003 29 V 1.136977 2.639016 30 V 1.201141 2.124587 31 V 1.201167 2.124540 32 V 1.438300 2.440511 33 V 1.585404 2.560004 34 V 1.585483 2.559988 35 V 1.782115 3.126749 36 V 1.941763 3.000496 37 V 1.941906 3.000743 38 V 1.956222 2.824071 39 V 2.012721 3.248017 40 V 2.012770 3.248022 41 V 2.127588 2.824058 42 V 2.253951 3.105413 43 V 2.253994 3.105422 44 V 2.343130 3.794770 45 V 2.457144 3.281767 46 V 2.457289 3.281859 47 V 2.579989 3.656641 48 V 2.685650 3.451700 49 V 2.733925 3.770407 50 V 2.733966 3.770452 51 V 2.874871 3.790242 52 V 2.874956 3.790506 53 V 2.941552 5.036170 54 V 3.255649 4.690165 55 V 3.255663 4.690168 56 V 3.282687 4.365788 57 V 3.489367 4.926887 58 V 3.489476 4.927066 59 V 3.632695 8.031277 60 V 4.071785 9.378311 Total kinetic energy from orbitals= 8.241613976779D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3BH3 Optimisation Storage needed: 11124 in NPA, 14659 in NBO ( 268435056 available) GSVD: LWork= 1560 too small for GESVD, short by 2250 words or 2250 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.54469 0.01316 2 H 1 S Ryd( 2S) 0.00173 0.61376 3 H 1 px Ryd( 2p) 0.00028 2.30896 4 H 1 py Ryd( 2p) 0.00014 2.22882 5 H 1 pz Ryd( 2p) 0.00067 2.74132 6 H 2 S Val( 1S) 0.54473 0.01315 7 H 2 S Ryd( 2S) 0.00173 0.61373 8 H 2 px Ryd( 2p) 0.00028 2.30902 9 H 2 py Ryd( 2p) 0.00050 2.58010 10 H 2 pz Ryd( 2p) 0.00030 2.38995 11 H 3 S Val( 1S) 0.54473 0.01316 12 H 3 S Ryd( 2S) 0.00173 0.61372 13 H 3 px Ryd( 2p) 0.00028 2.30904 14 H 3 py Ryd( 2p) 0.00057 2.64622 15 H 3 pz Ryd( 2p) 0.00024 2.32382 16 H 4 S Val( 1S) 1.03328 0.10859 17 H 4 S Ryd( 2S) 0.00015 0.83304 18 H 4 px Ryd( 2p) 0.00013 2.46914 19 H 4 py Ryd( 2p) 0.00002 2.40957 20 H 4 pz Ryd( 2p) 0.00026 3.01794 21 H 5 S Val( 1S) 1.03332 0.10849 22 H 5 S Ryd( 2S) 0.00015 0.83309 23 H 5 px Ryd( 2p) 0.00013 2.46878 24 H 5 py Ryd( 2p) 0.00022 2.90511 25 H 5 pz Ryd( 2p) 0.00007 2.52235 26 H 6 S Val( 1S) 1.03331 0.10849 27 H 6 S Ryd( 2S) 0.00015 0.83309 28 H 6 px Ryd( 2p) 0.00013 2.46880 29 H 6 py Ryd( 2p) 0.00019 2.82648 30 H 6 pz Ryd( 2p) 0.00010 2.60098 31 B 7 S Cor( 1S) 1.99932 -6.51218 32 B 7 S Val( 2S) 0.76059 0.17436 33 B 7 S Ryd( 3S) 0.00048 1.01419 34 B 7 S Ryd( 4S) 0.00004 3.24935 35 B 7 px Val( 2p) 0.51070 0.15452 36 B 7 px Ryd( 3p) 0.00320 0.47116 37 B 7 py Val( 2p) 0.99676 0.15226 38 B 7 py Ryd( 3p) 0.00194 0.43749 39 B 7 pz Val( 2p) 0.99681 0.15231 40 B 7 pz Ryd( 3p) 0.00194 0.43750 41 B 7 dxy Ryd( 3d) 0.00014 1.93943 42 B 7 dxz Ryd( 3d) 0.00014 1.93981 43 B 7 dyz Ryd( 3d) 0.00080 2.04064 44 B 7 dx2y2 Ryd( 3d) 0.00139 2.03028 45 B 7 dz2 Ryd( 3d) 0.00100 2.03692 46 N 8 S Cor( 1S) 1.99958 -14.28344 47 N 8 S Val( 2S) 1.46373 -0.70790 48 N 8 S Ryd( 3S) 0.00018 1.47367 49 N 8 S Ryd( 4S) 0.00001 3.77496 50 N 8 px Val( 2p) 1.60664 -0.31856 51 N 8 px Ryd( 3p) 0.00081 0.78473 52 N 8 py Val( 2p) 1.45329 -0.30458 53 N 8 py Ryd( 3p) 0.00005 0.80715 54 N 8 pz Val( 2p) 1.45330 -0.30458 55 N 8 pz Ryd( 3p) 0.00005 0.80715 56 N 8 dxy Ryd( 3d) 0.00098 2.11892 57 N 8 dxz Ryd( 3d) 0.00098 2.11872 58 N 8 dyz Ryd( 3d) 0.00043 2.27367 59 N 8 dx2y2 Ryd( 3d) 0.00018 2.35730 60 N 8 dz2 Ryd( 3d) 0.00034 2.30174 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.45249 0.00000 0.54469 0.00282 0.54751 H 2 0.45245 0.00000 0.54473 0.00282 0.54755 H 3 0.45245 0.00000 0.54473 0.00282 0.54755 H 4 -0.03385 0.00000 1.03328 0.00057 1.03385 H 5 -0.03388 0.00000 1.03332 0.00057 1.03388 H 6 -0.03388 0.00000 1.03331 0.00057 1.03388 B 7 -0.27524 1.99932 3.26486 0.01106 5.27524 N 8 -0.98053 1.99958 5.97695 0.00400 7.98053 ======================================================================= * Total * 0.00000 3.99890 13.97587 0.02523 18.00000 Natural Population -------------------------------------------------------- Core 3.99890 ( 99.9726% of 4) Valence 13.97587 ( 99.8276% of 14) Natural Minimal Basis 17.97477 ( 99.8599% of 18) Natural Rydberg Basis 0.02523 ( 0.1401% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.54) H 2 1S( 0.54) H 3 1S( 0.54) H 4 1S( 1.03) H 5 1S( 1.03) H 6 1S( 1.03) B 7 [core]2S( 0.76)2p( 2.50)3p( 0.01) N 8 [core]2S( 1.46)2p( 4.51) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.91320 0.08680 2 7 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99890 ( 99.973% of 4) Valence Lewis 13.91430 ( 99.388% of 14) ================== ============================ Total Lewis 17.91320 ( 99.518% of 18) ----------------------------------------------------- Valence non-Lewis 0.07363 ( 0.409% of 18) Rydberg non-Lewis 0.01317 ( 0.073% of 18) ================== ============================ Total non-Lewis 0.08680 ( 0.482% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99390) BD ( 1) H 1 - N 8 ( 26.69%) 0.5166* H 1 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 0.0052 -0.0026 -0.0346 ( 73.31%) 0.8562* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4321 -0.0037 -0.0004 -0.3828 -0.0059 0.0603 0.0002 0.8140 0.0029 -0.0012 -0.0161 0.0020 0.0038 0.0132 2. (1.99390) BD ( 1) H 2 - N 8 ( 26.69%) 0.5167* H 2 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 0.0052 -0.0286 0.0195 ( 73.31%) 0.8562* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4321 -0.0037 -0.0004 -0.3829 -0.0059 0.6748 0.0024 -0.4592 -0.0017 -0.0134 0.0091 -0.0125 -0.0053 -0.0026 3. (1.99390) BD ( 1) H 3 - N 8 ( 26.69%) 0.5167* H 3 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0064 -0.0052 -0.0312 -0.0151 ( 73.31%) 0.8562* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 -0.4321 0.0037 0.0004 0.3830 0.0059 0.7351 0.0027 0.3547 0.0013 -0.0146 -0.0070 -0.0105 0.0070 0.0056 4. (1.97918) BD ( 1) H 4 - B 7 ( 52.09%) 0.7217* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 -0.0111 0.0011 0.0155 ( 47.91%) 0.6922* B 7 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) -0.0002 0.5185 0.0038 0.0003 0.2530 0.0216 -0.0604 0.0011 -0.8137 0.0151 -0.0004 -0.0050 0.0034 0.0002 0.0261 5. (1.97916) BD ( 1) H 5 - B 7 ( 52.09%) 0.7217* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 -0.0111 -0.0140 -0.0068 ( 47.91%) 0.6922* B 7 s( 26.87%)p 2.72( 73.06%)d 0.00( 0.07%) -0.0002 0.5184 0.0038 0.0003 0.2528 0.0216 0.7349 -0.0137 0.3547 -0.0066 0.0045 0.0022 0.0180 -0.0183 -0.0059 6. (1.97916) BD ( 1) H 6 - B 7 ( 52.09%) 0.7217* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 -0.0111 0.0128 -0.0087 ( 47.91%) 0.6922* B 7 s( 26.87%)p 2.72( 73.06%)d 0.00( 0.07%) -0.0002 0.5184 0.0038 0.0003 0.2528 0.0216 -0.6746 0.0126 0.4593 -0.0086 -0.0042 0.0028 -0.0214 -0.0154 -0.0008 7. (1.99509) BD ( 1) B 7 - N 8 ( 20.83%) 0.4563* B 7 s( 19.46%)p 4.13( 80.27%)d 0.01( 0.27%) 0.0000 0.4400 -0.0308 -0.0011 -0.8943 -0.0551 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0451 -0.0261 ( 79.17%) 0.8898* N 8 s( 43.97%)p 1.27( 56.03%)d 0.00( 0.00%) 0.0001 0.6630 0.0067 0.0008 0.7483 -0.0176 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0040 -0.0023 8. (1.99932) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99959) CR ( 1) N 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00184) RY*( 1) H 1 s( 94.46%)p 0.06( 5.54%) -0.0067 0.9719 0.2344 0.0016 0.0216 11. (0.00018) RY*( 2) H 1 s( 5.54%)p17.06( 94.46%) 0.0014 0.2353 -0.9700 -0.0044 -0.0616 12. (0.00013) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.9973 -0.0739 13. (0.00001) RY*( 4) H 1 s( 0.13%)p99.99( 99.87%) 14. (0.00185) RY*( 1) H 2 s( 94.47%)p 0.06( 5.53%) -0.0067 0.9719 0.2342 0.0179 -0.0122 15. (0.00018) RY*( 2) H 2 s( 5.53%)p17.09( 94.47%) 0.0014 0.2351 -0.9700 -0.0508 0.0355 16. (0.00013) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.0007 -0.5626 -0.8267 17. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 18. (0.00185) RY*( 1) H 3 s( 94.47%)p 0.06( 5.53%) -0.0067 0.9719 0.2342 -0.0195 -0.0094 19. (0.00018) RY*( 2) H 3 s( 5.53%)p17.10( 94.47%) 0.0014 0.2351 -0.9700 0.0557 0.0273 20. (0.00013) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0004 -0.4346 0.9006 21. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 22. (0.00015) RY*( 1) H 4 s( 99.09%)p 0.01( 0.91%) -0.0001 0.9954 -0.0692 -0.0049 -0.0656 23. (0.00002) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.49%)p99.99( 99.51%) 25. (0.00001) RY*( 4) H 4 s( 0.46%)p99.99( 99.54%) 26. (0.00015) RY*( 1) H 5 s( 99.09%)p 0.01( 0.91%) -0.0001 0.9954 -0.0692 0.0594 0.0286 27. (0.00001) RY*( 2) H 5 s( 0.49%)p99.99( 99.51%) 28. (0.00001) RY*( 3) H 5 s( 0.37%)p99.99( 99.63%) 29. (0.00002) RY*( 4) H 5 s( 0.09%)p99.99( 99.91%) 30. (0.00015) RY*( 1) H 6 s( 99.09%)p 0.01( 0.91%) -0.0001 0.9954 -0.0692 -0.0545 0.0371 31. (0.00001) RY*( 2) H 6 s( 0.49%)p99.99( 99.51%) 32. (0.00001) RY*( 3) H 6 s( 0.31%)p99.99( 99.69%) 33. (0.00002) RY*( 4) H 6 s( 0.14%)p99.99( 99.86%) 34. (0.00180) RY*( 1) B 7 s( 0.00%)p 1.00( 92.70%)d 0.08( 7.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0227 0.9625 0.0000 -0.0007 -0.2438 0.0002 -0.1138 0.0128 0.0222 35. (0.00180) RY*( 2) B 7 s( 0.00%)p 1.00( 92.69%)d 0.08( 7.31%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0007 0.0227 0.9625 -0.0002 -0.2438 0.0256 0.0570 0.0986 36. (0.00113) RY*( 3) B 7 s( 7.82%)p10.97( 85.77%)d 0.82( 6.42%) 0.0000 -0.0062 0.2239 -0.1673 -0.0822 0.9225 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.2193 0.1267 37. (0.00003) RY*( 4) B 7 s( 95.33%)p 0.01( 0.92%)d 0.04( 3.76%) 38. (0.00000) RY*( 5) B 7 s( 93.75%)p 0.07( 6.25%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 6.03%)d15.58( 93.97%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.03%)d15.58( 93.97%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 1.36%)d72.63( 98.64%) 42. (0.00000) RY*( 9) B 7 s( 2.32%)p 2.61( 6.05%)d39.50( 91.63%) 43. (0.00000) RY*(10) B 7 s( 0.70%)p 3.95( 2.78%)d99.99( 96.51%) 44. (0.00055) RY*( 1) N 8 s( 0.00%)p 1.00( 4.78%)d19.90( 95.22%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0226 0.2175 -0.0001 -0.0012 0.9272 -0.0050 0.2970 -0.0327 -0.0566 45. (0.00055) RY*( 2) N 8 s( 0.00%)p 1.00( 4.82%)d19.74( 95.18%) 0.0000 0.0000 0.0007 -0.0002 0.0000 -0.0002 -0.0001 -0.0013 -0.0226 -0.2184 -0.0050 -0.9270 0.0654 0.1484 0.2572 46. (0.00022) RY*( 3) N 8 s( 10.37%)p 8.57( 88.84%)d 0.08( 0.79%) 0.0000 0.0182 0.3094 -0.0876 0.0039 0.9425 0.0000 0.0001 0.0000 0.0006 0.0001 0.0000 0.0000 -0.0771 0.0445 47. (0.00004) RY*( 4) N 8 s( 80.88%)p 0.14( 10.98%)d 0.10( 8.13%) 48. (0.00000) RY*( 5) N 8 s( 0.00%)p 1.00( 94.75%)d 0.06( 5.25%) 49. (0.00000) RY*( 6) N 8 s( 99.86%)p 0.00( 0.14%)d 0.00( 0.00%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 94.79%)d 0.05( 5.21%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 52. (0.00000) RY*( 9) N 8 s( 6.70%)p 0.02( 0.14%)d13.90( 93.16%) 53. (0.00000) RY*(10) N 8 s( 2.21%)p 0.17( 0.38%)d44.09( 97.41%) 54. (0.01791) BD*( 1) H 1 - N 8 ( 73.31%) 0.8562* H 1 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 0.0052 -0.0026 -0.0346 ( 26.69%) -0.5166* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4321 -0.0037 -0.0004 -0.3828 -0.0059 0.0603 0.0002 0.8140 0.0029 -0.0012 -0.0161 0.0020 0.0038 0.0132 55. (0.01794) BD*( 1) H 2 - N 8 ( 73.31%) 0.8562* H 2 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 0.0052 -0.0286 0.0195 ( 26.69%) -0.5167* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4321 -0.0037 -0.0004 -0.3829 -0.0059 0.6748 0.0024 -0.4592 -0.0017 -0.0134 0.0091 -0.0125 -0.0053 -0.0026 56. (0.01794) BD*( 1) H 3 - N 8 ( 73.31%) 0.8562* H 3 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0064 -0.0052 -0.0312 -0.0151 ( 26.69%) -0.5167* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 -0.4321 0.0037 0.0004 0.3830 0.0059 0.7351 0.0027 0.3547 0.0013 -0.0146 -0.0070 -0.0105 0.0070 0.0056 57. (0.00565) BD*( 1) H 4 - B 7 ( 47.91%) 0.6922* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 0.0111 -0.0011 -0.0155 ( 52.09%) -0.7217* B 7 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) 0.0002 -0.5185 -0.0038 -0.0003 -0.2530 -0.0216 0.0604 -0.0011 0.8137 -0.0151 0.0004 0.0050 -0.0034 -0.0002 -0.0261 58. (0.00565) BD*( 1) H 5 - B 7 ( 47.91%) 0.6922* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 0.0111 0.0140 0.0068 ( 52.09%) -0.7217* B 7 s( 26.87%)p 2.72( 73.06%)d 0.00( 0.07%) 0.0002 -0.5184 -0.0038 -0.0003 -0.2528 -0.0216 -0.7349 0.0137 -0.3547 0.0066 -0.0045 -0.0022 -0.0180 0.0183 0.0059 59. (0.00565) BD*( 1) H 6 - B 7 ( 47.91%) 0.6922* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 0.0111 -0.0128 0.0087 ( 52.09%) -0.7217* B 7 s( 26.87%)p 2.72( 73.06%)d 0.00( 0.07%) 0.0002 -0.5184 -0.0038 -0.0003 -0.2528 -0.0216 0.6746 -0.0126 -0.4593 0.0086 0.0042 -0.0028 0.0214 0.0154 0.0008 60. (0.00289) BD*( 1) B 7 - N 8 ( 79.17%) 0.8898* B 7 s( 19.46%)p 4.13( 80.27%)d 0.01( 0.27%) 0.0000 0.4400 -0.0308 -0.0011 -0.8943 -0.0551 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0451 -0.0261 ( 20.83%) -0.4563* N 8 s( 43.97%)p 1.27( 56.03%)d 0.00( 0.00%) 0.0001 0.6630 0.0067 0.0008 0.7483 -0.0176 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0040 -0.0023 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 8 158.9 348.9 -- -- -- 25.7 171.1 4.7 2. BD ( 1) H 2 - N 8 58.3 294.6 -- -- -- 120.5 119.9 4.7 3. BD ( 1) H 3 - N 8 66.0 67.2 -- -- -- 113.1 242.2 4.7 4. BD ( 1) H 4 - B 7 21.1 168.9 -- -- -- 160.6 347.8 1.8 5. BD ( 1) H 5 - B 7 114.0 247.2 -- -- -- 65.7 69.2 1.8 6. BD ( 1) H 6 - B 7 121.8 114.6 -- -- -- 57.8 292.5 1.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 8 / 35. RY*( 2) B 7 0.95 1.17 0.030 1. BD ( 1) H 1 - N 8 / 57. BD*( 1) H 4 - B 7 1.22 1.25 0.035 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.91 1.04 0.027 2. BD ( 1) H 2 - N 8 / 34. RY*( 1) B 7 0.65 1.17 0.025 2. BD ( 1) H 2 - N 8 / 59. BD*( 1) H 6 - B 7 1.22 1.25 0.035 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.91 1.04 0.027 3. BD ( 1) H 3 - N 8 / 34. RY*( 1) B 7 0.77 1.17 0.027 3. BD ( 1) H 3 - N 8 / 58. BD*( 1) H 5 - B 7 1.22 1.25 0.035 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.91 1.04 0.027 4. BD ( 1) H 4 - B 7 / 54. BD*( 1) H 1 - N 8 3.99 0.60 0.044 4. BD ( 1) H 4 - B 7 / 58. BD*( 1) H 5 - B 7 0.98 0.96 0.027 4. BD ( 1) H 4 - B 7 / 59. BD*( 1) H 6 - B 7 0.98 0.96 0.027 5. BD ( 1) H 5 - B 7 / 56. BD*( 1) H 3 - N 8 3.99 0.60 0.044 5. BD ( 1) H 5 - B 7 / 57. BD*( 1) H 4 - B 7 0.98 0.96 0.027 5. BD ( 1) H 5 - B 7 / 59. BD*( 1) H 6 - B 7 0.98 0.96 0.027 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 3.99 0.60 0.044 6. BD ( 1) H 6 - B 7 / 57. BD*( 1) H 4 - B 7 0.98 0.96 0.027 6. BD ( 1) H 6 - B 7 / 58. BD*( 1) H 5 - B 7 0.98 0.96 0.027 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.51 1.42 0.024 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.51 1.42 0.024 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.51 1.42 0.024 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.00 0.96 0.028 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.00 0.96 0.028 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - N 8 1.00 0.96 0.028 8. CR ( 1) B 7 / 54. BD*( 1) H 1 - N 8 0.58 6.77 0.056 8. CR ( 1) B 7 / 55. BD*( 1) H 2 - N 8 0.58 6.77 0.056 8. CR ( 1) B 7 / 56. BD*( 1) H 3 - N 8 0.58 6.77 0.056 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 0.60 6.93 0.058 9. CR ( 1) N 8 / 36. RY*( 3) B 7 1.66 14.99 0.141 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 1.48 14.70 0.132 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 8 1.99390 -0.62646 57(v),35(v),60(g) 2. BD ( 1) H 2 - N 8 1.99390 -0.62646 59(v),60(g),34(v) 3. BD ( 1) H 3 - N 8 1.99390 -0.62647 58(v),60(g),34(v) 4. BD ( 1) H 4 - B 7 1.97918 -0.33932 54(v),58(g),59(g) 5. BD ( 1) H 5 - B 7 1.97916 -0.33927 56(v),57(g),59(g) 6. BD ( 1) H 6 - B 7 1.97916 -0.33927 55(v),57(g),58(g) 7. BD ( 1) B 7 - N 8 1.99509 -0.70308 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) B 7 1.99932 -6.51246 60(g),55(v),56(v),54(v) 9. CR ( 1) N 8 1.99959 -14.28343 36(v),60(g) 10. RY*( 1) H 1 0.00184 0.71275 11. RY*( 2) H 1 0.00018 2.18203 12. RY*( 3) H 1 0.00013 2.22599 13. RY*( 4) H 1 0.00001 2.76112 14. RY*( 1) H 2 0.00185 0.71256 15. RY*( 2) H 2 0.00018 2.18217 16. RY*( 3) H 2 0.00013 2.22598 17. RY*( 4) H 2 0.00001 2.76110 18. RY*( 1) H 3 0.00185 0.71252 19. RY*( 2) H 3 0.00018 2.18219 20. RY*( 3) H 3 0.00013 2.22598 21. RY*( 4) H 3 0.00001 2.76111 22. RY*( 1) H 4 0.00015 0.83777 23. RY*( 2) H 4 0.00002 2.40621 24. RY*( 3) H 4 0.00001 2.45401 25. RY*( 4) H 4 0.00001 3.02842 26. RY*( 1) H 5 0.00015 0.83780 27. RY*( 2) H 5 0.00001 2.45367 28. RY*( 3) H 5 0.00001 2.91128 29. RY*( 4) H 5 0.00002 2.52329 30. RY*( 1) H 6 0.00015 0.83780 31. RY*( 2) H 6 0.00001 2.45369 32. RY*( 3) H 6 0.00001 2.83192 33. RY*( 4) H 6 0.00002 2.60264 34. RY*( 1) B 7 0.00180 0.54294 35. RY*( 2) B 7 0.00180 0.54299 36. RY*( 3) B 7 0.00113 0.71155 37. RY*( 4) B 7 0.00003 0.87950 38. RY*( 5) B 7 0.00000 3.27025 39. RY*( 6) B 7 0.00000 1.86643 40. RY*( 7) B 7 0.00000 1.86680 41. RY*( 8) B 7 0.00000 2.00332 42. RY*( 9) B 7 0.00000 1.89747 43. RY*( 10) B 7 0.00000 1.97094 44. RY*( 1) N 8 0.00055 2.22337 45. RY*( 2) N 8 0.00055 2.22265 46. RY*( 3) N 8 0.00022 0.81935 47. RY*( 4) N 8 0.00004 1.48947 48. RY*( 5) N 8 0.00000 0.87455 49. RY*( 6) N 8 0.00000 3.77118 50. RY*( 7) N 8 0.00000 0.87399 51. RY*( 8) N 8 0.00000 2.09821 52. RY*( 9) N 8 0.00000 2.28006 53. RY*( 10) N 8 0.00000 2.15826 54. BD*( 1) H 1 - N 8 0.01791 0.25983 55. BD*( 1) H 2 - N 8 0.01794 0.25983 56. BD*( 1) H 3 - N 8 0.01794 0.25984 57. BD*( 1) H 4 - B 7 0.00565 0.62068 58. BD*( 1) H 5 - B 7 0.00565 0.62046 59. BD*( 1) H 6 - B 7 0.00565 0.62046 60. BD*( 1) B 7 - N 8 0.00289 0.41671 ------------------------------- Total Lewis 17.91320 ( 99.5178%) Valence non-Lewis 0.07363 ( 0.4090%) Rydberg non-Lewis 0.01317 ( 0.0732%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.015259929 -0.058053574 0.000000995 2 1 0.015273187 0.029016383 0.050273652 3 1 0.015277819 0.029019708 -0.050268040 4 1 0.011233772 -0.052362163 0.000001425 5 1 0.011209395 0.026143029 -0.045274625 6 1 0.011209825 0.026148622 0.045273267 7 5 0.017035684 0.000089840 0.000001691 8 7 -0.096499611 -0.000001844 -0.000008364 ------------------------------------------------------------------- Cartesian Forces: Max 0.096499611 RMS 0.034759019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059698363 RMS 0.028229876 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00895 0.05926 0.05926 0.05928 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31852 0.31855 0.31856 Eigenvalues --- 0.31856 0.31866 0.32351 RFO step: Lambda=-6.00978512D-02 EMin= 8.94965647D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.06059276 RMS(Int)= 0.00109910 Iteration 2 RMS(Cart)= 0.00154991 RMS(Int)= 0.00020264 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.05970 0.00000 -0.11672 -0.11672 1.99436 R2 2.11110 -0.05970 0.00000 -0.11672 -0.11672 1.99438 R3 2.11109 -0.05969 0.00000 -0.11672 -0.11672 1.99437 R4 2.11090 0.05295 0.00000 0.10350 0.10350 2.21439 R5 2.11115 0.05287 0.00000 0.10338 0.10338 2.21453 R6 2.11115 0.05287 0.00000 0.10338 0.10338 2.21453 R7 2.83506 0.05069 0.00000 0.09783 0.09783 2.93289 A1 1.88840 0.00846 0.00000 0.02843 0.02805 1.91644 A2 1.88837 0.00846 0.00000 0.02844 0.02806 1.91643 A3 1.93271 -0.00812 0.00000 -0.02733 -0.02771 1.90500 A4 1.88842 0.00843 0.00000 0.02838 0.02800 1.91643 A5 1.93220 -0.00807 0.00000 -0.02713 -0.02751 1.90469 A6 1.93222 -0.00807 0.00000 -0.02713 -0.02751 1.90471 A7 1.88829 -0.00660 0.00000 -0.02219 -0.02239 1.86590 A8 1.88831 -0.00660 0.00000 -0.02219 -0.02240 1.86591 A9 1.93230 0.00632 0.00000 0.02125 0.02103 1.95334 A10 1.88832 -0.00660 0.00000 -0.02220 -0.02240 1.86592 A11 1.93251 0.00631 0.00000 0.02124 0.02102 1.95353 A12 1.93257 0.00631 0.00000 0.02122 0.02100 1.95357 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04735 0.00000 0.00000 0.00001 0.00001 -1.04734 D3 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D4 -1.04715 -0.00001 0.00000 -0.00003 -0.00003 -1.04719 D5 1.04715 0.00000 0.00000 -0.00002 -0.00002 1.04713 D6 -3.14152 -0.00001 0.00000 -0.00003 -0.00003 -3.14155 D7 1.04706 0.00000 0.00000 0.00002 0.00002 1.04708 D8 3.14136 0.00001 0.00000 0.00004 0.00004 3.14140 D9 -1.04731 0.00000 0.00000 0.00003 0.00003 -1.04728 Item Value Threshold Converged? Maximum Force 0.059698 0.000015 NO RMS Force 0.028230 0.000010 NO Maximum Displacement 0.124440 0.000060 NO RMS Displacement 0.060112 0.000040 NO Predicted change in Energy=-3.072725D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.580418 -1.468042 -0.878783 2 1 0 3.580270 -2.936567 -1.726686 3 1 0 3.580226 -2.936606 -0.030933 4 1 0 5.910810 -3.554036 -0.878721 5 1 0 5.910453 -1.893468 -1.837600 6 1 0 5.910463 -1.893379 0.079981 7 5 0 5.526411 -2.447073 -0.878782 8 7 0 3.974392 -2.447117 -0.878786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.695732 0.000000 3 H 1.695739 1.695753 0.000000 4 H 3.127635 2.555725 2.555697 0.000000 5 H 2.555266 2.555408 3.127641 1.917534 0.000000 6 H 2.555240 3.127633 2.555509 1.917522 1.917581 7 B 2.178392 2.178534 2.178560 1.171807 1.171879 8 N 1.055370 1.055380 1.055377 2.230467 2.230288 6 7 8 6 H 0.000000 7 B 1.171879 0.000000 8 N 2.230299 1.552019 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 -1.082073 0.112589 0.972571 2 1 0 -1.082275 0.785979 -0.583723 3 1 0 -1.082310 -0.898528 -0.388742 4 1 0 1.248248 -0.127370 -1.099655 5 1 0 1.247943 1.016120 0.439620 6 1 0 1.247963 -0.888727 0.660239 7 5 0 0.863886 -0.000004 -0.000031 8 7 0 -0.688132 -0.000006 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5285787 19.1468689 19.1467379 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3771062233 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 60 RedAO= T EigKep= 7.04D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "D:\IR_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.020628 -0.000006 0.000000 Ang= 2.36 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2561356. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2156710204 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.008837956 -0.024585344 0.000000431 2 1 0.008846519 0.012289492 0.021294017 3 1 0.008848220 0.012290755 -0.021290800 4 1 0.000949761 -0.020453039 0.000000059 5 1 0.000947942 0.010209175 -0.017683729 6 1 0.000947380 0.010211279 0.017682802 7 5 0.025086401 0.000041490 0.000002060 8 7 -0.054464179 -0.000003807 -0.000004840 ------------------------------------------------------------------- Cartesian Forces: Max 0.054464179 RMS 0.016954009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027931484 RMS 0.012298514 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05714 0.05715 0.06207 0.06209 Eigenvalues --- 0.15283 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16274 0.28455 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31993 0.34155 RFO step: Lambda=-1.86671290D-03 EMin= 8.94965647D-03 Quartic linear search produced a step of 0.70800. Iteration 1 RMS(Cart)= 0.04357009 RMS(Int)= 0.00174851 Iteration 2 RMS(Cart)= 0.00177381 RMS(Int)= 0.00085086 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00085085 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99436 -0.02611 -0.08264 -0.00711 -0.08975 1.90461 R2 1.99438 -0.02611 -0.08264 -0.00713 -0.08977 1.90461 R3 1.99437 -0.02611 -0.08263 -0.00713 -0.08976 1.90461 R4 2.21439 0.01963 0.07328 -0.01246 0.06081 2.27521 R5 2.21453 0.01960 0.07319 -0.01245 0.06074 2.27527 R6 2.21453 0.01960 0.07319 -0.01246 0.06073 2.27526 R7 2.93289 0.02793 0.06926 0.03626 0.10552 3.03841 A1 1.91644 0.00643 0.01986 0.03065 0.04854 1.96499 A2 1.91643 0.00643 0.01986 0.03066 0.04856 1.96498 A3 1.90500 -0.00652 -0.01962 -0.03109 -0.05241 1.85258 A4 1.91643 0.00642 0.01983 0.03067 0.04855 1.96497 A5 1.90469 -0.00649 -0.01948 -0.03102 -0.05219 1.85250 A6 1.90471 -0.00650 -0.01948 -0.03102 -0.05220 1.85251 A7 1.86590 -0.00097 -0.01585 0.02012 0.00412 1.87002 A8 1.86591 -0.00097 -0.01586 0.02012 0.00411 1.87003 A9 1.95334 0.00090 0.01489 -0.01847 -0.00374 1.94960 A10 1.86592 -0.00097 -0.01586 0.02011 0.00410 1.87002 A11 1.95353 0.00089 0.01488 -0.01854 -0.00382 1.94971 A12 1.95357 0.00089 0.01487 -0.01855 -0.00384 1.94973 D1 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D2 -1.04734 0.00000 0.00001 0.00004 0.00004 -1.04729 D3 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D4 -1.04719 0.00000 -0.00002 -0.00002 -0.00004 -1.04723 D5 1.04713 0.00000 -0.00001 0.00000 -0.00001 1.04712 D6 -3.14155 0.00000 -0.00002 -0.00004 -0.00006 3.14158 D7 1.04708 0.00000 0.00002 0.00003 0.00004 1.04713 D8 3.14140 0.00000 0.00003 0.00006 0.00008 3.14148 D9 -1.04728 0.00000 0.00002 0.00001 0.00003 -1.04725 Item Value Threshold Converged? Maximum Force 0.027931 0.000015 NO RMS Force 0.012299 0.000010 NO Maximum Displacement 0.093470 0.000060 NO RMS Displacement 0.043704 0.000040 NO Predicted change in Energy=-8.223293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.584253 -1.510695 -0.878788 2 1 0 3.584227 -2.915275 -1.689748 3 1 0 3.584198 -2.915304 -0.067862 4 1 0 5.899739 -3.603499 -0.878726 5 1 0 5.899563 -1.868743 -1.880405 6 1 0 5.899561 -1.868653 0.122791 7 5 0 5.564880 -2.447015 -0.878781 8 7 0 3.957023 -2.447103 -0.878791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.621882 0.000000 3 H 1.621890 1.621886 0.000000 4 H 3.121106 2.548137 2.548106 0.000000 5 H 2.547959 2.548011 3.121140 2.003182 0.000000 6 H 2.547929 3.121135 2.548083 2.003179 2.003196 7 B 2.190794 2.190873 2.190887 1.203987 1.204019 8 N 1.007878 1.007876 1.007877 2.260840 2.260795 6 7 8 6 H 0.000000 7 B 1.204018 0.000000 8 N 2.260802 1.607858 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 -1.080977 0.212082 0.912088 2 1 0 -1.081089 0.683846 -0.639666 3 1 0 -1.081106 -0.895900 -0.272354 4 1 0 1.234390 -0.261990 -1.126450 5 1 0 1.234305 1.106562 0.336356 6 1 0 1.234317 -0.844557 0.790146 7 5 0 0.899597 -0.000003 -0.000012 8 7 0 -0.708261 -0.000004 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4832292 18.4343468 18.4343154 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2022562426 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 60 RedAO= T EigKep= 7.88D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "D:\IR_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998398 0.056576 -0.000008 0.000001 Ang= 6.49 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2561356. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2234685702 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002679862 0.009979986 0.000000459 2 1 -0.002676966 -0.004992245 -0.008646036 3 1 -0.002676921 -0.004990881 0.008645654 4 1 -0.000301826 -0.003466893 0.000000059 5 1 -0.000302498 0.001726907 -0.002992127 6 1 -0.000302969 0.001727496 0.002992213 7 5 0.014301881 0.000012345 0.000000175 8 7 -0.005360839 0.000003286 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.014301881 RMS 0.004957719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013394588 RMS 0.004424596 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.80D-03 DEPred=-8.22D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4544D-01 Trust test= 9.48D-01 RLast= 2.48D-01 DXMaxT set to 7.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05752 0.05753 0.06735 0.06735 Eigenvalues --- 0.13996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16295 0.25169 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32663 0.45664 RFO step: Lambda=-1.64596273D-03 EMin= 8.94965646D-03 Quartic linear search produced a step of -0.01621. Iteration 1 RMS(Cart)= 0.01457992 RMS(Int)= 0.00014334 Iteration 2 RMS(Cart)= 0.00018090 RMS(Int)= 0.00005200 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90461 0.01026 0.00145 0.01902 0.02048 1.92509 R2 1.90461 0.01027 0.00145 0.01903 0.02048 1.92509 R3 1.90461 0.01026 0.00145 0.01903 0.02048 1.92509 R4 2.27521 0.00325 -0.00099 0.01929 0.01831 2.29351 R5 2.27527 0.00323 -0.00098 0.01925 0.01826 2.29353 R6 2.27526 0.00323 -0.00098 0.01925 0.01826 2.29353 R7 3.03841 0.01339 -0.00171 0.05241 0.05070 3.08911 A1 1.96499 0.00141 -0.00079 0.01327 0.01237 1.97735 A2 1.96498 0.00141 -0.00079 0.01328 0.01237 1.97735 A3 1.85258 -0.00163 0.00085 -0.01534 -0.01459 1.83799 A4 1.96497 0.00141 -0.00079 0.01328 0.01237 1.97734 A5 1.85250 -0.00162 0.00085 -0.01527 -0.01453 1.83797 A6 1.85251 -0.00162 0.00085 -0.01528 -0.01453 1.83797 A7 1.87002 0.00114 -0.00007 0.00594 0.00586 1.87587 A8 1.87003 0.00114 -0.00007 0.00593 0.00585 1.87587 A9 1.94960 -0.00106 0.00006 -0.00546 -0.00541 1.94418 A10 1.87002 0.00115 -0.00007 0.00593 0.00585 1.87588 A11 1.94971 -0.00106 0.00006 -0.00551 -0.00547 1.94425 A12 1.94973 -0.00106 0.00006 -0.00552 -0.00547 1.94426 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D2 -1.04729 0.00000 0.00000 0.00003 0.00003 -1.04726 D3 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D4 -1.04723 0.00000 0.00000 -0.00001 -0.00001 -1.04724 D5 1.04712 0.00000 0.00000 0.00002 0.00002 1.04714 D6 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D7 1.04713 0.00000 0.00000 0.00002 0.00002 1.04714 D8 3.14148 0.00000 0.00000 0.00004 0.00004 3.14152 D9 -1.04725 0.00000 0.00000 0.00001 0.00001 -1.04724 Item Value Threshold Converged? Maximum Force 0.013395 0.000015 NO RMS Force 0.004425 0.000010 NO Maximum Displacement 0.034674 0.000060 NO RMS Displacement 0.014520 0.000040 NO Predicted change in Energy=-8.280462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.576888 -1.498593 -0.878791 2 1 0 3.576917 -2.921344 -1.700233 3 1 0 3.576895 -2.921357 -0.057371 4 1 0 5.903737 -3.617586 -0.878732 5 1 0 5.903623 -1.861701 -1.892588 6 1 0 5.903613 -1.861617 0.134980 7 5 0 5.583229 -2.446997 -0.878781 8 7 0 3.948541 -2.447093 -0.878793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.642859 0.000000 3 H 1.642859 1.642861 0.000000 4 H 3.147118 2.563924 2.563896 0.000000 5 H 2.563850 2.563865 3.147151 2.027570 0.000000 6 H 2.563818 3.147147 2.563916 2.027569 2.027568 7 B 2.219205 2.219250 2.219258 1.213674 1.213684 8 N 1.018714 1.018715 1.018715 2.278781 2.278774 6 7 8 6 H 0.000000 7 B 1.213683 0.000000 8 N 2.278777 1.634688 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 -1.089587 0.263797 0.911099 2 1 0 -1.089651 0.657135 -0.683979 3 1 0 -1.089662 -0.920913 -0.227079 4 1 0 1.237132 -0.325617 -1.124417 5 1 0 1.237118 1.136585 0.280219 6 1 0 1.237122 -0.810965 0.844206 7 5 0 0.916695 -0.000002 -0.000006 8 7 0 -0.717993 -0.000001 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6348502 17.9776791 17.9776783 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7243208510 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 60 RedAO= T EigKep= 8.24D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "D:\IR_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999644 0.026679 -0.000001 0.000000 Ang= 3.06 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2561356. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2244526497 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000241696 0.000468077 0.000000100 2 1 0.000244740 -0.000234263 -0.000404818 3 1 0.000244876 -0.000234309 0.000405692 4 1 -0.000719497 0.001129033 -0.000000370 5 1 -0.000720947 -0.000566353 0.000980442 6 1 -0.000720906 -0.000566697 -0.000980098 7 5 0.008756863 0.000002354 0.000000223 8 7 -0.007326826 0.000002157 -0.000001172 ------------------------------------------------------------------- Cartesian Forces: Max 0.008756863 RMS 0.002385689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006595513 RMS 0.001350560 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.84D-04 DEPred=-8.28D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 1.2537D+00 2.3464D-01 Trust test= 1.19D+00 RLast= 7.82D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05808 0.06878 0.06878 Eigenvalues --- 0.11264 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16280 0.21351 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37454 0.45689 RFO step: Lambda=-2.01264479D-04 EMin= 8.94965632D-03 Quartic linear search produced a step of 0.27216. Iteration 1 RMS(Cart)= 0.00673262 RMS(Int)= 0.00005746 Iteration 2 RMS(Cart)= 0.00004324 RMS(Int)= 0.00004367 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92509 0.00035 0.00557 -0.00537 0.00020 1.92529 R2 1.92509 0.00035 0.00557 -0.00538 0.00020 1.92529 R3 1.92509 0.00035 0.00557 -0.00538 0.00020 1.92529 R4 2.29351 -0.00128 0.00498 -0.00390 0.00108 2.29459 R5 2.29353 -0.00128 0.00497 -0.00391 0.00106 2.29459 R6 2.29353 -0.00128 0.00497 -0.00391 0.00106 2.29459 R7 3.08911 0.00660 0.01380 0.02574 0.03954 3.12865 A1 1.97735 0.00045 0.00337 0.00406 0.00732 1.98467 A2 1.97735 0.00045 0.00337 0.00406 0.00732 1.98468 A3 1.83799 -0.00054 -0.00397 -0.00488 -0.00894 1.82905 A4 1.97734 0.00045 0.00337 0.00407 0.00733 1.98467 A5 1.83797 -0.00054 -0.00395 -0.00489 -0.00892 1.82905 A6 1.83797 -0.00054 -0.00396 -0.00489 -0.00893 1.82905 A7 1.87587 0.00038 0.00159 0.00235 0.00393 1.87980 A8 1.87587 0.00038 0.00159 0.00234 0.00393 1.87980 A9 1.94418 -0.00035 -0.00147 -0.00216 -0.00365 1.94053 A10 1.87588 0.00038 0.00159 0.00234 0.00392 1.87980 A11 1.94425 -0.00036 -0.00149 -0.00220 -0.00370 1.94054 A12 1.94426 -0.00036 -0.00149 -0.00221 -0.00371 1.94055 D1 3.14155 0.00000 0.00000 0.00002 0.00002 3.14156 D2 -1.04726 0.00000 0.00001 0.00003 0.00004 -1.04723 D3 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D4 -1.04724 0.00000 0.00000 0.00001 0.00001 -1.04723 D5 1.04714 0.00000 0.00000 0.00003 0.00003 1.04717 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D7 1.04714 0.00000 0.00000 0.00002 0.00002 1.04716 D8 3.14152 0.00000 0.00001 0.00003 0.00004 3.14156 D9 -1.04724 0.00000 0.00000 0.00001 0.00001 -1.04723 Item Value Threshold Converged? Maximum Force 0.006596 0.000015 NO RMS Force 0.001351 0.000010 NO Maximum Displacement 0.024631 0.000060 NO RMS Displacement 0.006713 0.000040 NO Predicted change in Energy=-1.405818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.572427 -1.497130 -0.878801 2 1 0 3.572503 -2.922087 -1.701492 3 1 0 3.572487 -2.922078 -0.056100 4 1 0 5.906437 -3.620953 -0.878742 5 1 0 5.906345 -1.860018 -1.895491 6 1 0 5.906330 -1.859950 0.137892 7 5 0 5.596263 -2.446991 -0.878781 8 7 0 3.940651 -2.447081 -0.878795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645394 0.000000 3 H 1.645392 1.645392 0.000000 4 H 3.155666 2.571494 2.571476 0.000000 5 H 2.571481 2.571467 3.155665 2.033389 0.000000 6 H 2.571460 3.155664 2.571492 2.033391 2.033383 7 B 2.235654 2.235659 2.235661 1.214247 1.214243 8 N 1.018821 1.018819 1.018820 2.289605 2.289599 6 7 8 6 H 0.000000 7 B 1.214242 0.000000 8 N 2.289600 1.655612 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 -1.094322 0.938183 -0.149182 2 1 0 -1.094329 -0.598286 -0.737897 3 1 0 -1.094332 -0.339893 0.887079 4 1 0 1.239573 -1.159408 0.184394 5 1 0 1.239568 0.420014 -1.096270 6 1 0 1.239570 0.739394 0.911875 7 5 0 0.929463 0.000000 0.000001 8 7 0 -0.726149 -0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2909039 17.6701615 17.6701467 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5188876904 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 60 RedAO= T EigKep= 8.39D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "D:\IR_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.749610 0.661880 0.000001 -0.000002 Ang= 82.89 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2561356. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246393598 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000201636 0.000004144 -0.000000320 2 1 0.000201279 -0.000002426 -0.000004523 3 1 0.000201745 -0.000002414 0.000003826 4 1 -0.000478178 0.001714769 0.000000112 5 1 -0.000477258 -0.000856468 0.001483502 6 1 -0.000477300 -0.000856671 -0.001483150 7 5 0.003662703 -0.000001847 -0.000000610 8 7 -0.002834627 0.000000913 0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662703 RMS 0.001137707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002229967 RMS 0.000723861 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.87D-04 DEPred=-1.41D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 1.2537D+00 1.3597D-01 Trust test= 1.33D+00 RLast= 4.53D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05845 0.05845 0.06965 0.06965 Eigenvalues --- 0.09124 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16235 0.19505 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.35047 0.47053 RFO step: Lambda=-3.46808442D-05 EMin= 8.94965595D-03 Quartic linear search produced a step of 0.47919. Iteration 1 RMS(Cart)= 0.00360989 RMS(Int)= 0.00001719 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00001647 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92529 -0.00007 0.00010 -0.00005 0.00004 1.92534 R2 1.92529 -0.00007 0.00009 -0.00004 0.00005 1.92534 R3 1.92529 -0.00007 0.00010 -0.00005 0.00005 1.92534 R4 2.29459 -0.00178 0.00052 -0.00546 -0.00494 2.28966 R5 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28964 R6 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28964 R7 3.12865 0.00223 0.01895 0.00223 0.02118 3.14984 A1 1.98467 0.00003 0.00351 -0.00069 0.00278 1.98745 A2 1.98468 0.00003 0.00351 -0.00069 0.00278 1.98745 A3 1.82905 -0.00003 -0.00428 0.00085 -0.00346 1.82559 A4 1.98467 0.00003 0.00351 -0.00069 0.00278 1.98745 A5 1.82905 -0.00003 -0.00428 0.00086 -0.00345 1.82560 A6 1.82905 -0.00003 -0.00428 0.00086 -0.00345 1.82560 A7 1.87980 0.00018 0.00188 0.00053 0.00241 1.88222 A8 1.87980 0.00018 0.00188 0.00054 0.00242 1.88221 A9 1.94053 -0.00017 -0.00175 -0.00051 -0.00226 1.93827 A10 1.87980 0.00018 0.00188 0.00054 0.00241 1.88221 A11 1.94054 -0.00017 -0.00177 -0.00050 -0.00228 1.93826 A12 1.94055 -0.00017 -0.00178 -0.00050 -0.00229 1.93826 D1 3.14156 0.00000 0.00001 0.00001 0.00001 3.14158 D2 -1.04723 0.00000 0.00002 0.00000 0.00002 -1.04721 D3 1.04717 0.00000 0.00000 0.00000 0.00001 1.04718 D4 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04721 D5 1.04717 0.00000 0.00001 0.00000 0.00002 1.04719 D6 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 D7 1.04716 0.00000 0.00001 0.00001 0.00002 1.04719 D8 3.14156 0.00000 0.00002 0.00001 0.00003 3.14159 D9 -1.04723 0.00000 0.00001 0.00001 0.00001 -1.04721 Item Value Threshold Converged? Maximum Force 0.002230 0.000015 NO RMS Force 0.000724 0.000010 NO Maximum Displacement 0.012404 0.000060 NO RMS Displacement 0.003610 0.000040 NO Predicted change in Energy=-3.616965D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.569926 -1.496272 -0.878810 2 1 0 3.570019 -2.922526 -1.702231 3 1 0 3.570007 -2.922503 -0.055352 4 1 0 5.908275 -3.619488 -0.878748 5 1 0 5.908201 -1.860745 -1.894218 6 1 0 5.908182 -1.860690 0.136627 7 5 0 5.602827 -2.446987 -0.878783 8 7 0 3.936006 -2.447076 -0.878795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646883 0.000000 3 H 1.646882 1.646880 0.000000 4 H 3.158468 2.575136 2.575124 0.000000 5 H 2.575155 2.575138 3.158466 2.030851 0.000000 6 H 2.575142 3.158466 2.575144 2.030851 2.030845 7 B 2.244225 2.244218 2.244217 1.211634 1.211628 8 N 1.018844 1.018845 1.018845 2.294427 2.294433 6 7 8 6 H 0.000000 7 B 1.211628 0.000000 8 N 2.294431 1.666821 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 -1.096733 0.949937 -0.041111 2 1 0 -1.096723 -0.510576 -0.802115 3 1 0 -1.096722 -0.439369 0.843225 4 1 0 1.241502 -1.171419 0.050712 5 1 0 1.241515 0.541788 -1.039827 6 1 0 1.241511 0.629623 0.989117 7 5 0 0.936117 0.000001 0.000000 8 7 0 -0.730705 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3489757 17.5127753 17.5127620 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4316389634 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 60 RedAO= T EigKep= 8.43D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "D:\IR_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998363 -0.057194 0.000000 0.000000 Ang= -6.56 deg. Keep R1 ints in memory in canonical form, NReq=2561356. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246844634 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000139634 -0.000247596 -0.000000003 2 1 0.000139666 0.000124592 0.000215215 3 1 0.000139208 0.000124497 -0.000214614 4 1 -0.000177097 0.000776504 -0.000000130 5 1 -0.000176471 -0.000386877 0.000669858 6 1 -0.000176319 -0.000387182 -0.000670067 7 5 0.000636456 -0.000002824 0.000000403 8 7 -0.000525078 -0.000001115 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776504 RMS 0.000342644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000796156 RMS 0.000277487 Search for a local minimum. Step number 6 out of a maximum of 38 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 2 3 4 5 6 DE= -4.51D-05 DEPred=-3.62D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 1.2537D+00 7.4330D-02 Trust test= 1.25D+00 RLast= 2.48D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05868 0.06998 0.06998 Eigenvalues --- 0.08336 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16108 0.18848 0.27798 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.47996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-7.88127833D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16465 -0.16465 Iteration 1 RMS(Cart)= 0.00100522 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92534 -0.00028 0.00001 -0.00046 -0.00045 1.92488 R2 1.92534 -0.00028 0.00001 -0.00046 -0.00046 1.92488 R3 1.92534 -0.00028 0.00001 -0.00046 -0.00045 1.92488 R4 2.28966 -0.00080 -0.00081 -0.00219 -0.00301 2.28665 R5 2.28964 -0.00079 -0.00081 -0.00218 -0.00300 2.28665 R6 2.28964 -0.00079 -0.00081 -0.00219 -0.00300 2.28665 R7 3.14984 0.00011 0.00349 -0.00113 0.00235 3.15219 A1 1.98745 -0.00003 0.00046 -0.00043 0.00003 1.98748 A2 1.98745 -0.00003 0.00046 -0.00043 0.00003 1.98748 A3 1.82559 0.00003 -0.00057 0.00054 -0.00003 1.82555 A4 1.98745 -0.00003 0.00046 -0.00043 0.00003 1.98748 A5 1.82560 0.00003 -0.00057 0.00053 -0.00004 1.82556 A6 1.82560 0.00003 -0.00057 0.00053 -0.00004 1.82556 A7 1.88222 0.00004 0.00040 0.00005 0.00045 1.88267 A8 1.88221 0.00004 0.00040 0.00005 0.00045 1.88266 A9 1.93827 -0.00004 -0.00037 -0.00006 -0.00043 1.93784 A10 1.88221 0.00004 0.00040 0.00006 0.00045 1.88266 A11 1.93826 -0.00004 -0.00038 -0.00005 -0.00043 1.93783 A12 1.93826 -0.00004 -0.00038 -0.00005 -0.00042 1.93783 D1 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D2 -1.04721 0.00000 0.00000 0.00000 0.00001 -1.04720 D3 1.04718 0.00000 0.00000 0.00001 0.00001 1.04719 D4 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00001 1.04719 D6 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D7 1.04719 0.00000 0.00000 0.00001 0.00001 1.04719 D8 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D9 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000796 0.000015 NO RMS Force 0.000277 0.000010 NO Maximum Displacement 0.002888 0.000060 NO RMS Displacement 0.001005 0.000040 NO Predicted change in Energy=-3.940755D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.569779 -1.496340 -0.878816 2 1 0 3.569870 -2.922495 -1.702170 3 1 0 3.569856 -2.922463 -0.055408 4 1 0 5.908438 -3.617960 -0.878752 5 1 0 5.908361 -1.861505 -1.892896 6 1 0 5.908345 -1.861458 0.135309 7 5 0 5.603431 -2.446988 -0.878782 8 7 0 3.935364 -2.447078 -0.878795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157625 2.574993 2.574991 0.000000 5 H 2.575009 2.574998 3.157626 2.028206 0.000000 6 H 2.575005 3.157625 2.575002 2.028206 2.028205 7 B 2.244877 2.244871 2.244872 1.210043 1.210041 8 N 1.018604 1.018604 1.018605 2.294338 2.294343 6 7 8 6 H 0.000000 7 B 1.210041 0.000000 8 N 2.294343 1.668067 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 -1.096801 0.944498 -0.108922 2 1 0 -1.096793 -0.566581 -0.763499 3 1 0 -1.096794 -0.377922 0.872421 4 1 0 1.241744 -1.163277 0.134157 5 1 0 1.241753 0.465453 -1.074503 6 1 0 1.241753 0.697819 0.940347 7 5 0 0.936800 0.000001 0.000000 8 7 0 -0.731266 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684702 17.4992686 17.4992659 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349630843 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "D:\IR_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999360 0.035772 0.000000 0.000000 Ang= 4.10 deg. Keep R1 ints in memory in canonical form, NReq=2561356. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246889038 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000052244 -0.000098519 -0.000000122 2 1 0.000051650 0.000049199 0.000084781 3 1 0.000051865 0.000049161 -0.000085560 4 1 -0.000040384 0.000116201 0.000000091 5 1 -0.000040459 -0.000057670 0.000100341 6 1 -0.000040335 -0.000057772 -0.000100055 7 5 0.000022250 -0.000001098 -0.000000506 8 7 -0.000056830 0.000000497 0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116201 RMS 0.000059863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122673 RMS 0.000057663 Search for a local minimum. Step number 7 out of a maximum of 38 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 2 3 4 5 6 7 DE= -4.44D-06 DEPred=-3.94D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-03 DXNew= 1.2537D+00 1.7583D-02 Trust test= 1.13D+00 RLast= 5.86D-03 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05872 0.05872 0.06999 0.06999 Eigenvalues --- 0.08052 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16051 0.19841 0.23547 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.45673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-3.28463140D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23877 -0.28145 0.04268 Iteration 1 RMS(Cart)= 0.00029283 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92488 -0.00011 -0.00011 -0.00014 -0.00025 1.92463 R2 1.92488 -0.00011 -0.00011 -0.00014 -0.00025 1.92463 R3 1.92488 -0.00011 -0.00011 -0.00014 -0.00025 1.92463 R4 2.28665 -0.00012 -0.00051 -0.00001 -0.00052 2.28613 R5 2.28665 -0.00012 -0.00051 -0.00001 -0.00051 2.28613 R6 2.28665 -0.00012 -0.00051 -0.00001 -0.00051 2.28613 R7 3.15219 -0.00010 -0.00034 -0.00022 -0.00056 3.15163 A1 1.98748 0.00001 -0.00011 0.00013 0.00002 1.98750 A2 1.98748 0.00001 -0.00011 0.00013 0.00002 1.98750 A3 1.82555 -0.00001 0.00014 -0.00016 -0.00002 1.82553 A4 1.98748 0.00001 -0.00011 0.00013 0.00002 1.98750 A5 1.82556 -0.00001 0.00014 -0.00017 -0.00003 1.82553 A6 1.82556 -0.00001 0.00014 -0.00017 -0.00003 1.82553 A7 1.88267 0.00001 0.00000 0.00008 0.00009 1.88275 A8 1.88266 0.00001 0.00000 0.00009 0.00009 1.88275 A9 1.93784 -0.00001 -0.00001 -0.00008 -0.00009 1.93776 A10 1.88266 0.00001 0.00001 0.00008 0.00009 1.88275 A11 1.93783 -0.00001 0.00000 -0.00008 -0.00008 1.93775 A12 1.93783 -0.00001 0.00000 -0.00008 -0.00008 1.93775 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04720 D3 1.04719 0.00000 0.00000 -0.00001 0.00000 1.04719 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D8 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D9 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04721 Item Value Threshold Converged? Maximum Force 0.000123 0.000015 NO RMS Force 0.000058 0.000010 NO Maximum Displacement 0.000505 0.000060 NO RMS Displacement 0.000293 0.000040 NO Predicted change in Energy=-1.640385D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.570046 -1.496434 -0.878815 2 1 0 3.570132 -2.922446 -1.702090 3 1 0 3.570117 -2.922418 -0.055490 4 1 0 5.908185 -3.617704 -0.878750 5 1 0 5.908101 -1.861633 -1.892675 6 1 0 5.908087 -1.861584 0.135087 7 5 0 5.603273 -2.446990 -0.878782 8 7 0 3.935502 -2.447078 -0.878794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646600 0.000000 3 H 1.646601 1.646600 0.000000 4 H 3.157006 2.574444 2.574440 0.000000 5 H 2.574449 2.574441 3.157005 2.027765 0.000000 6 H 2.574445 3.157005 2.574450 2.027763 2.027762 7 B 2.244453 2.244450 2.244452 1.209770 1.209769 8 N 1.018471 1.018472 1.018471 2.293871 2.293872 6 7 8 6 H 0.000000 7 B 1.209769 0.000000 8 N 2.293873 1.667772 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 -1.096545 0.916704 0.251826 2 1 0 -1.096541 -0.240264 -0.919804 3 1 0 -1.096543 -0.676442 0.667974 4 1 0 1.241481 -1.128911 -0.310113 5 1 0 1.241483 0.833021 -0.822607 6 1 0 1.241484 0.295889 1.132721 7 5 0 0.936632 0.000000 0.000000 8 7 0 -0.731140 0.000000 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935683 17.5058902 17.5058855 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4421153307 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "D:\IR_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981728 -0.190287 0.000000 0.000000 Ang= -21.94 deg. Keep R1 ints in memory in canonical form, NReq=2561356. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890784 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004075 0.000001899 -0.000000033 2 1 0.000004328 -0.000000359 -0.000000880 3 1 0.000004189 -0.000000619 0.000001457 4 1 0.000001982 0.000001035 0.000000032 5 1 0.000001911 -0.000000508 0.000000614 6 1 0.000001948 -0.000000497 -0.000000517 7 5 -0.000018640 -0.000000014 0.000000070 8 7 0.000000207 -0.000000937 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018640 RMS 0.000004195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012799 RMS 0.000003331 Search for a local minimum. Step number 8 out of a maximum of 38 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 2 3 4 5 6 7 8 DE= -1.75D-07 DEPred=-1.64D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.16D-03 DXMaxT set to 7.45D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05873 0.06999 0.06999 Eigenvalues --- 0.08139 0.15672 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19210 0.23661 0.31852 0.31856 Eigenvalues --- 0.31856 0.31861 0.45088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.88196558D-09. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.11425 -0.13341 0.01916 0.00000 Iteration 1 RMS(Cart)= 0.00002982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 -0.00002 0.00002 0.00000 1.92463 R2 1.92463 0.00000 -0.00002 0.00002 0.00000 1.92463 R3 1.92463 0.00000 -0.00002 0.00002 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15163 -0.00001 -0.00011 -0.00002 -0.00013 3.15150 A1 1.98750 0.00000 0.00000 -0.00003 -0.00003 1.98747 A2 1.98750 0.00000 0.00000 -0.00003 -0.00003 1.98747 A3 1.82553 0.00000 0.00000 0.00004 0.00004 1.82557 A4 1.98750 0.00000 0.00000 -0.00003 -0.00003 1.98747 A5 1.82553 0.00000 0.00000 0.00004 0.00004 1.82557 A6 1.82553 0.00000 0.00000 0.00004 0.00004 1.82557 A7 1.88275 0.00000 0.00000 0.00002 0.00002 1.88277 A8 1.88275 0.00000 0.00000 0.00002 0.00002 1.88277 A9 1.93776 0.00000 0.00000 -0.00002 -0.00002 1.93774 A10 1.88275 0.00000 0.00000 0.00002 0.00002 1.88277 A11 1.93775 0.00000 0.00000 -0.00002 -0.00002 1.93773 A12 1.93775 0.00000 0.00000 -0.00002 -0.00002 1.93773 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000110 0.000060 NO RMS Displacement 0.000030 0.000040 YES Predicted change in Energy=-1.290064D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.570074 -1.496427 -0.878816 2 1 0 3.570160 -2.922449 -1.702095 3 1 0 3.570145 -2.922420 -0.055484 4 1 0 5.908174 -3.617691 -0.878751 5 1 0 5.908088 -1.861640 -1.892665 6 1 0 5.908074 -1.861592 0.135077 7 5 0 5.603215 -2.446990 -0.878782 8 7 0 3.935512 -2.447079 -0.878795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646612 0.000000 3 H 1.646613 1.646612 0.000000 4 H 3.156972 2.574406 2.574403 0.000000 5 H 2.574408 2.574401 3.156971 2.027742 0.000000 6 H 2.574406 3.156971 2.574409 2.027741 2.027742 7 B 2.244378 2.244375 2.244376 1.209769 1.209769 8 N 1.018471 1.018471 1.018471 2.293846 2.293846 6 7 8 6 H 0.000000 7 B 1.209769 0.000000 8 N 2.293847 1.667703 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 -1.096507 0.705901 0.636774 2 1 0 -1.096504 0.198512 -0.929715 3 1 0 -1.096505 -0.904413 0.292940 4 1 0 1.241480 -0.869295 -0.784158 5 1 0 1.241479 1.113749 -0.360752 6 1 0 1.241481 -0.244454 1.144910 7 5 0 0.936583 0.000000 0.000000 8 7 0 -0.731120 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4940963 17.5069217 17.5069183 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427745911 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "D:\IR_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972994 -0.230832 0.000000 0.000000 Ang= -26.69 deg. Keep R1 ints in memory in canonical form, NReq=2561356. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890555 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001844 0.000000063 -0.000000049 2 1 0.000001609 -0.000000433 -0.000000771 3 1 0.000001726 -0.000000226 0.000000225 4 1 -0.000000064 -0.000000537 -0.000000249 5 1 0.000000184 0.000000347 -0.000000426 6 1 -0.000000104 0.000000467 0.000000657 7 5 -0.000000303 -0.000000053 0.000000032 8 7 -0.000004892 0.000000371 0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004892 RMS 0.000001220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001703 RMS 0.000000812 Search for a local minimum. Step number 9 out of a maximum of 38 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 2 3 4 5 6 7 8 9 DE= 2.28D-08 DEPred=-1.29D-09 R=-1.77D+01 Trust test=-1.77D+01 RLast= 1.64D-04 DXMaxT set to 3.73D-01 ITU= -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05874 0.06996 0.06999 Eigenvalues --- 0.08971 0.12806 0.16000 0.16000 0.16000 Eigenvalues --- 0.16026 0.18608 0.23836 0.31852 0.31856 Eigenvalues --- 0.31860 0.31907 0.45182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-1.03325823D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.94782666D-03 Quartic linear search produced a step of -0.98133. Iteration 1 RMS(Cart)= 0.00002623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15150 0.00000 0.00013 0.00001 0.00014 3.15164 A1 1.98747 0.00000 0.00003 0.00001 0.00004 1.98751 A2 1.98747 0.00000 0.00003 0.00001 0.00004 1.98751 A3 1.82557 0.00000 -0.00004 -0.00001 -0.00005 1.82553 A4 1.98747 0.00000 0.00003 0.00001 0.00004 1.98751 A5 1.82557 0.00000 -0.00004 -0.00001 -0.00005 1.82553 A6 1.82557 0.00000 -0.00004 -0.00001 -0.00005 1.82553 A7 1.88277 0.00000 -0.00002 0.00002 0.00000 1.88277 A8 1.88277 0.00000 -0.00002 0.00002 0.00000 1.88277 A9 1.93774 0.00000 0.00002 -0.00002 0.00000 1.93774 A10 1.88277 0.00000 -0.00002 0.00002 0.00000 1.88277 A11 1.93773 0.00000 0.00002 -0.00002 0.00000 1.93773 A12 1.93773 0.00000 0.00002 -0.00002 0.00000 1.93774 D1 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14157 D2 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04722 D3 1.04719 0.00000 0.00000 -0.00002 -0.00002 1.04717 D4 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04722 D5 1.04719 0.00000 0.00000 -0.00001 -0.00001 1.04718 D6 3.14159 0.00000 0.00000 -0.00001 -0.00002 3.14157 D7 1.04719 0.00000 0.00000 -0.00001 -0.00002 1.04718 D8 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14157 D9 -1.04720 0.00000 0.00000 -0.00002 -0.00002 -1.04722 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000109 0.000060 NO RMS Displacement 0.000026 0.000040 YES Predicted change in Energy=-1.377083D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.570057 -1.496428 -0.878807 2 1 0 3.570144 -2.922441 -1.702097 3 1 0 3.570129 -2.922428 -0.055490 4 1 0 5.908175 -3.617706 -0.878744 5 1 0 5.908091 -1.861638 -1.892680 6 1 0 5.908077 -1.861578 0.135085 7 5 0 5.603273 -2.446990 -0.878782 8 7 0 3.935497 -2.447078 -0.878794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646609 0.000000 3 H 1.646610 1.646607 0.000000 4 H 3.156995 2.574431 2.574416 0.000000 5 H 2.574436 2.574417 3.156993 2.027767 0.000000 6 H 2.574422 3.156992 2.574437 2.027765 2.027764 7 B 2.244445 2.244441 2.244443 1.209769 1.209768 8 N 1.018470 1.018470 1.018470 2.293868 2.293868 6 7 8 6 H 0.000000 7 B 1.209768 0.000000 8 N 2.293869 1.667776 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 -1.096533 0.917079 0.250475 2 1 0 -1.096527 -0.241622 -0.919452 3 1 0 -1.096530 -0.675461 0.668974 4 1 0 1.241474 -1.129372 -0.308432 5 1 0 1.241475 0.831797 -0.823847 6 1 0 1.241476 0.297575 1.132280 7 5 0 0.936633 0.000000 0.000000 8 7 0 -0.731143 0.000000 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4931712 17.5059173 17.5059100 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4421338649 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Lowest energy guess from the checkpoint file: "D:\IR_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000742 0.000000 0.000000 Ang= 0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972822 0.231553 0.000000 0.000000 Ang= 26.78 deg. Keep R1 ints in memory in canonical form, NReq=2561356. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890787 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002372 0.000001150 0.000000008 2 1 0.000002307 -0.000000421 -0.000001119 3 1 0.000002359 -0.000000224 0.000001212 4 1 0.000002848 0.000000703 -0.000000004 5 1 0.000002821 -0.000000385 0.000000448 6 1 0.000002838 -0.000000459 -0.000000356 7 5 -0.000020737 0.000000240 0.000000098 8 7 0.000005191 -0.000000605 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020737 RMS 0.000004581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012230 RMS 0.000003082 Search for a local minimum. Step number 10 out of a maximum of 38 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 2 3 4 5 6 7 8 9 10 DE= -2.31D-08 DEPred=-1.38D-09 R= 1.68D+01 Trust test= 1.68D+01 RLast= 1.79D-04 DXMaxT set to 3.73D-01 ITU= 0 -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00796 0.05869 0.05874 0.06994 0.07000 Eigenvalues --- 0.08596 0.10687 0.16000 0.16000 0.16003 Eigenvalues --- 0.16029 0.19665 0.23386 0.31853 0.31856 Eigenvalues --- 0.31859 0.32043 0.45599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-1.95450688D-09. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.96422537D-03 Quartic linear search produced a step of -0.01814. Iteration 1 RMS(Cart)= 0.00007545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15164 -0.00001 0.00000 0.00001 0.00000 3.15164 A1 1.98751 0.00000 0.00000 0.00000 0.00000 1.98751 A2 1.98751 0.00000 0.00000 0.00000 0.00000 1.98751 A3 1.82553 0.00000 0.00000 0.00000 0.00000 1.82552 A4 1.98751 0.00000 0.00000 0.00000 0.00000 1.98751 A5 1.82553 0.00000 0.00000 0.00000 0.00000 1.82552 A6 1.82553 0.00000 0.00000 0.00000 0.00000 1.82552 A7 1.88277 0.00000 0.00000 0.00003 0.00003 1.88280 A8 1.88277 0.00000 0.00000 0.00003 0.00003 1.88281 A9 1.93774 0.00000 0.00000 -0.00003 -0.00003 1.93771 A10 1.88277 0.00000 0.00000 0.00003 0.00003 1.88280 A11 1.93773 0.00000 0.00000 -0.00003 -0.00003 1.93770 A12 1.93774 0.00000 0.00000 -0.00003 -0.00003 1.93771 D1 3.14157 0.00000 0.00000 -0.00016 -0.00016 3.14141 D2 -1.04722 0.00000 0.00000 -0.00016 -0.00016 -1.04738 D3 1.04717 0.00000 0.00000 -0.00016 -0.00016 1.04701 D4 -1.04722 0.00000 0.00000 -0.00016 -0.00016 -1.04738 D5 1.04718 0.00000 0.00000 -0.00016 -0.00016 1.04702 D6 3.14157 0.00000 0.00000 -0.00016 -0.00016 3.14141 D7 1.04718 0.00000 0.00000 -0.00016 -0.00016 1.04702 D8 3.14157 0.00000 0.00000 -0.00016 -0.00016 3.14141 D9 -1.04722 0.00000 0.00000 -0.00016 -0.00016 -1.04739 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000174 0.000060 NO RMS Displacement 0.000075 0.000040 NO Predicted change in Energy=-7.594637D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.570075 -1.496418 -0.878715 2 1 0 3.570163 -2.922366 -1.702151 3 1 0 3.570148 -2.922513 -0.055529 4 1 0 5.908163 -3.617705 -0.878668 5 1 0 5.908079 -1.861703 -1.892717 6 1 0 5.908066 -1.861513 0.135047 7 5 0 5.603263 -2.446991 -0.878782 8 7 0 3.935486 -2.447077 -0.878794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646626 0.000000 3 H 1.646628 1.646622 0.000000 4 H 3.156979 2.574464 2.574329 0.000000 5 H 2.574470 2.574330 3.156977 2.027766 0.000000 6 H 2.574337 3.156976 2.574472 2.027765 2.027763 7 B 2.244425 2.244419 2.244421 1.209767 1.209767 8 N 1.018468 1.018469 1.018468 2.293867 2.293867 6 7 8 6 H 0.000000 7 B 1.209768 0.000000 8 N 2.293868 1.667778 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 -1.096509 0.924373 0.222092 2 1 0 -1.096502 -0.269850 -0.911577 3 1 0 -1.096505 -0.654529 0.689481 4 1 0 1.241468 -1.138386 -0.273293 5 1 0 1.241468 0.805873 -0.849223 6 1 0 1.241471 0.332514 1.122516 7 5 0 0.936629 0.000000 0.000000 8 7 0 -0.731148 0.000001 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4926087 17.5060062 17.5059958 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4421854015 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "D:\IR_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.015461 0.000000 0.000000 Ang= 1.77 deg. Keep R1 ints in memory in canonical form, NReq=2561356. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890707 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000865 0.000000252 -0.000000249 2 1 -0.000000688 0.000000176 0.000000208 3 1 -0.000000800 0.000001130 0.000000570 4 1 0.000003169 0.000000074 -0.000000466 5 1 0.000003222 0.000000127 0.000000421 6 1 0.000003238 -0.000000789 -0.000000047 7 5 -0.000020732 0.000000786 0.000000249 8 7 0.000013457 -0.000001757 -0.000000685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020732 RMS 0.000005207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011104 RMS 0.000002837 Search for a local minimum. Step number 11 out of a maximum of 38 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 2 3 4 5 6 7 8 9 10 11 DE= 7.95D-09 DEPred=-7.59D-10 R=-1.05D+01 Trust test=-1.05D+01 RLast= 4.91D-04 DXMaxT set to 1.86D-01 ITU= -1 0 -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00273 0.05872 0.05877 0.06995 0.07001 Eigenvalues --- 0.08858 0.14719 0.16000 0.16000 0.16002 Eigenvalues --- 0.16100 0.21113 0.24335 0.31853 0.31856 Eigenvalues --- 0.31879 0.32050 0.45571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-1.66002028D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.73113409D-03 Quartic linear search produced a step of -0.99307. Iteration 1 RMS(Cart)= 0.00011442 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00001 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00001 2.28614 R5 2.28613 0.00000 0.00000 0.00000 0.00001 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00001 2.28614 R7 3.15164 -0.00001 0.00000 -0.00014 -0.00014 3.15150 A1 1.98751 0.00000 0.00000 -0.00004 -0.00004 1.98747 A2 1.98751 0.00000 0.00000 -0.00004 -0.00004 1.98747 A3 1.82552 0.00000 0.00000 0.00005 0.00005 1.82557 A4 1.98751 0.00000 0.00000 -0.00004 -0.00004 1.98747 A5 1.82552 0.00000 0.00000 0.00005 0.00005 1.82558 A6 1.82552 0.00000 0.00000 0.00005 0.00005 1.82557 A7 1.88280 0.00000 -0.00003 0.00001 -0.00002 1.88278 A8 1.88281 0.00000 -0.00003 0.00001 -0.00003 1.88278 A9 1.93771 0.00000 0.00003 -0.00001 0.00002 1.93773 A10 1.88280 0.00000 -0.00003 0.00001 -0.00002 1.88278 A11 1.93770 0.00000 0.00003 -0.00001 0.00002 1.93773 A12 1.93771 0.00000 0.00003 -0.00001 0.00002 1.93773 D1 3.14141 0.00000 0.00016 0.00008 0.00025 -3.14153 D2 -1.04738 0.00000 0.00016 0.00008 0.00024 -1.04714 D3 1.04701 0.00000 0.00016 0.00009 0.00025 1.04726 D4 -1.04738 0.00000 0.00016 0.00008 0.00024 -1.04713 D5 1.04702 0.00000 0.00016 0.00008 0.00024 1.04726 D6 3.14141 0.00000 0.00016 0.00009 0.00025 -3.14153 D7 1.04702 0.00000 0.00016 0.00009 0.00025 1.04726 D8 3.14141 0.00000 0.00016 0.00008 0.00024 -3.14153 D9 -1.04739 0.00000 0.00016 0.00009 0.00025 -1.04714 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000264 0.000060 NO RMS Displacement 0.000114 0.000040 NO Predicted change in Energy=-1.510585D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.570078 -1.496426 -0.878855 2 1 0 3.570163 -2.922485 -1.702078 3 1 0 3.570149 -2.922387 -0.055462 4 1 0 5.908172 -3.617692 -0.878783 5 1 0 5.908089 -1.861612 -1.892649 6 1 0 5.908072 -1.861618 0.135094 7 5 0 5.603211 -2.446990 -0.878782 8 7 0 3.935509 -2.447079 -0.878794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646615 0.000000 3 H 1.646615 1.646616 0.000000 4 H 3.156969 2.574377 2.574424 0.000000 5 H 2.574380 2.574426 3.156971 2.027743 0.000000 6 H 2.574427 3.156970 2.574379 2.027744 2.027744 7 B 2.244371 2.244370 2.244371 1.209771 1.209770 8 N 1.018470 1.018471 1.018470 2.293847 2.293849 6 7 8 6 H 0.000000 7 B 1.209771 0.000000 8 N 2.293849 1.667702 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 -1.096501 -0.152254 0.938402 2 1 0 -1.096499 0.888809 -0.337344 3 1 0 -1.096501 -0.736552 -0.601058 4 1 0 1.241479 0.187569 -1.155595 5 1 0 1.241482 0.906990 0.740236 6 1 0 1.241481 -1.094559 0.415357 7 5 0 0.936581 0.000000 0.000000 8 7 0 -0.731121 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939004 17.5069426 17.5069408 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427797715 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Lowest energy guess from the checkpoint file: "D:\IR_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.743480 -0.668758 0.000000 0.000000 Ang= -83.94 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.733052 -0.680173 0.000000 0.000000 Ang= -85.71 deg. Keep R1 ints in memory in canonical form, NReq=2561356. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890452 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001056 0.000001205 0.000000187 2 1 0.000001218 0.000000042 0.000000286 3 1 0.000000914 -0.000000487 0.000000491 4 1 -0.000000549 0.000000156 0.000000053 5 1 -0.000000546 -0.000000106 0.000000077 6 1 -0.000000479 -0.000000009 -0.000000551 7 5 0.000001831 -0.000000244 0.000000707 8 7 -0.000003444 -0.000000556 -0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003444 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001307 RMS 0.000000634 Search for a local minimum. Step number 12 out of a maximum of 38 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 2 3 4 5 6 7 8 9 10 11 12 DE= 2.56D-08 DEPred=-1.51D-09 R=-1.69D+01 Trust test=-1.69D+01 RLast= 7.61D-04 DXMaxT set to 9.32D-02 ITU= -1 -1 0 -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.05872 0.05891 0.06937 0.07001 Eigenvalues --- 0.07970 0.10214 0.15999 0.16000 0.16018 Eigenvalues --- 0.16389 0.19869 0.23953 0.31855 0.31857 Eigenvalues --- 0.31873 0.34088 0.46530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.21960157D-11. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.85826 0.14174 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15150 0.00000 0.00002 -0.00001 0.00001 3.15151 A1 1.98747 0.00000 0.00001 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00001 0.00000 0.00001 1.98747 A3 1.82557 0.00000 -0.00001 0.00000 0.00000 1.82557 A4 1.98747 0.00000 0.00001 0.00000 0.00000 1.98747 A5 1.82558 0.00000 -0.00001 0.00000 -0.00001 1.82557 A6 1.82557 0.00000 -0.00001 0.00000 0.00000 1.82557 A7 1.88278 0.00000 0.00000 0.00001 0.00001 1.88279 A8 1.88278 0.00000 0.00000 0.00001 0.00001 1.88279 A9 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A10 1.88278 0.00000 0.00000 0.00001 0.00001 1.88279 A11 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A12 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 D1 -3.14153 0.00000 -0.00003 0.00000 -0.00004 -3.14156 D2 -1.04714 0.00000 -0.00003 0.00000 -0.00003 -1.04717 D3 1.04726 0.00000 -0.00004 0.00000 -0.00003 1.04723 D4 -1.04713 0.00000 -0.00003 0.00000 -0.00004 -1.04717 D5 1.04726 0.00000 -0.00003 0.00000 -0.00003 1.04723 D6 -3.14153 0.00000 -0.00004 0.00000 -0.00003 -3.14157 D7 1.04726 0.00000 -0.00003 0.00000 -0.00004 1.04722 D8 -3.14153 0.00000 -0.00003 0.00000 -0.00004 -3.14157 D9 -1.04714 0.00000 -0.00004 0.00000 -0.00004 -1.04717 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000038 0.000060 YES RMS Displacement 0.000017 0.000040 YES Predicted change in Energy=-6.273578D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,7) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(4,7,5) 113.8736 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.8736 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5977 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.8736 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5978 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.5977 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.8752 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8752 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0237 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8752 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.0235 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0236 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -179.9964 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -59.9964 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0035 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -59.9964 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0036 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) -179.9965 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0037 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -179.9964 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -59.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.570078 -1.496426 -0.878855 2 1 0 3.570163 -2.922485 -1.702078 3 1 0 3.570149 -2.922387 -0.055462 4 1 0 5.908172 -3.617692 -0.878783 5 1 0 5.908089 -1.861612 -1.892649 6 1 0 5.908072 -1.861618 0.135094 7 5 0 5.603211 -2.446990 -0.878782 8 7 0 3.935509 -2.447079 -0.878794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646615 0.000000 3 H 1.646615 1.646616 0.000000 4 H 3.156969 2.574377 2.574424 0.000000 5 H 2.574380 2.574426 3.156971 2.027743 0.000000 6 H 2.574427 3.156970 2.574379 2.027744 2.027744 7 B 2.244371 2.244370 2.244371 1.209771 1.209770 8 N 1.018470 1.018471 1.018470 2.293847 2.293849 6 7 8 6 H 0.000000 7 B 1.209771 0.000000 8 N 2.293849 1.667702 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 -1.096501 -0.152254 0.938402 2 1 0 -1.096499 0.888809 -0.337344 3 1 0 -1.096501 -0.736552 -0.601058 4 1 0 1.241479 0.187569 -1.155595 5 1 0 1.241482 0.906990 0.740236 6 1 0 1.241481 -1.094559 0.415357 7 5 0 0.936581 0.000000 0.000000 8 7 0 -0.731121 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939004 17.5069426 17.5069408 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: 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) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50383 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76104 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44822 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72452 2.90678 2.90678 3.04079 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 1 1 H 1S 0.00022 0.00012 0.13832 0.22913 -0.15032 2 2S -0.00040 0.00134 0.01201 0.12921 -0.08477 3 3PX -0.00003 0.00023 0.00528 0.00547 -0.00359 4 3PY -0.00001 0.00002 0.00296 0.00784 0.00923 5 3PZ 0.00008 -0.00013 -0.01823 -0.00665 0.00669 6 2 H 1S 0.00022 0.00012 0.13832 0.01562 0.27359 7 2S -0.00040 0.00134 0.01201 0.00881 0.15429 8 3PX -0.00003 0.00023 0.00528 0.00037 0.00653 9 3PY 0.00007 -0.00012 -0.01726 0.00381 -0.00898 10 3PZ -0.00003 0.00005 0.00655 0.01155 0.00266 11 3 H 1S 0.00022 0.00012 0.13832 -0.24474 -0.12327 12 2S -0.00040 0.00134 0.01201 -0.13802 -0.06952 13 3PX -0.00003 0.00023 0.00528 -0.00584 -0.00294 14 3PY -0.00006 0.00010 0.01431 -0.00993 0.00361 15 3PZ -0.00005 0.00008 0.01167 -0.00104 -0.01108 16 4 H 1S 0.00004 -0.00063 0.00784 -0.01689 0.01108 17 2S 0.00008 0.00507 0.00792 -0.01618 0.01061 18 3PX 0.00002 -0.00009 -0.00083 0.00050 -0.00032 19 3PY 0.00000 -0.00005 -0.00022 0.00055 0.00071 20 3PZ 0.00001 0.00029 0.00133 -0.00029 0.00036 21 5 H 1S 0.00004 -0.00063 0.00784 0.01804 0.00908 22 2S 0.00008 0.00507 0.00792 0.01728 0.00870 23 3PX 0.00002 -0.00009 -0.00083 -0.00053 -0.00027 24 3PY -0.00001 -0.00023 -0.00104 -0.00057 0.00036 25 3PZ -0.00001 -0.00019 -0.00085 0.00007 -0.00076 26 6 H 1S 0.00004 -0.00063 0.00784 -0.00115 -0.02016 27 2S 0.00008 0.00507 0.00792 -0.00110 -0.01931 28 3PX 0.00002 -0.00009 -0.00083 0.00003 0.00059 29 3PY 0.00001 0.00028 0.00126 0.00030 -0.00043 30 3PZ 0.00000 -0.00011 -0.00048 0.00086 0.00011 31 7 B 1S -0.00001 0.99298 -0.02706 0.00000 0.00000 32 2S -0.00017 0.05631 0.03785 0.00000 0.00000 33 2PX -0.00021 -0.00146 -0.04156 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.01934 0.04333 35 2PZ 0.00000 0.00000 0.00000 0.04333 -0.01934 36 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 37 3PX 0.00024 0.00134 0.00934 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00074 -0.00165 39 3PZ 0.00000 0.00000 0.00000 -0.00165 0.00074 40 4XX 0.00046 -0.00924 0.01345 0.00000 0.00000 41 4YY 0.00000 -0.00921 -0.00343 0.00049 -0.00062 42 4ZZ 0.00000 -0.00921 -0.00343 -0.00049 0.00062 43 4XY 0.00000 0.00000 0.00000 -0.00298 -0.00667 44 4XZ 0.00000 0.00000 0.00000 -0.00667 0.00298 45 4YZ 0.00000 0.00000 0.00000 0.00071 0.00056 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX -0.00085 -0.00036 -0.06390 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.20167 0.45188 50 2PZ 0.00000 0.00000 0.00000 0.45188 -0.20167 51 3S 0.00450 0.00152 0.43475 0.00000 0.00000 52 3PX 0.00033 0.00170 -0.02084 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.10314 0.23111 54 3PZ 0.00000 0.00000 0.00000 0.23111 -0.10314 55 4XX -0.00847 -0.00058 -0.00782 0.00000 0.00000 56 4YY -0.00828 -0.00020 -0.00880 -0.00770 0.00975 57 4ZZ -0.00828 -0.00020 -0.00880 0.00770 -0.00975 58 4XY 0.00000 0.00000 0.00000 -0.00792 -0.01776 59 4XZ 0.00000 0.00000 0.00000 -0.01776 0.00792 60 4YZ 0.00000 0.00000 0.00000 -0.01126 -0.00890 6 7 8 9 10 O O O O V Eigenvalues -- -0.50383 -0.34683 -0.26700 -0.26700 0.02816 1 1 H 1S -0.06601 -0.04110 -0.04542 -0.04827 -0.06479 2 2S -0.03295 -0.06122 -0.04780 -0.05080 -0.84321 3 3PX 0.00820 0.00995 0.00155 0.00165 0.00241 4 3PY -0.00098 -0.00047 -0.00136 0.00104 0.00191 5 3PZ 0.00605 0.00290 0.00054 0.00098 -0.01175 6 2 H 1S -0.06602 -0.04109 -0.01910 0.06347 -0.06479 7 2S -0.03295 -0.06122 -0.02010 0.06679 -0.84321 8 3PX 0.00820 0.00995 0.00065 -0.00217 0.00241 9 3PY 0.00573 0.00274 -0.00029 -0.00116 -0.01113 10 3PZ -0.00217 -0.00104 -0.00165 -0.00009 0.00423 11 3 H 1S -0.06602 -0.04110 0.06452 -0.01520 -0.06479 12 2S -0.03295 -0.06122 0.06789 -0.01599 -0.84321 13 3PX 0.00820 0.00995 -0.00220 0.00052 0.00241 14 3PY -0.00475 -0.00227 0.00108 0.00086 0.00923 15 3PZ -0.00387 -0.00186 0.00037 -0.00146 0.00753 16 4 H 1S 0.10020 -0.13726 -0.18629 -0.19802 0.01760 17 2S 0.07594 -0.14670 -0.21794 -0.23166 -0.10512 18 3PX -0.00295 -0.00065 0.00339 0.00361 0.00460 19 3PY -0.00117 0.00096 0.00451 -0.00302 -0.00027 20 3PZ 0.00722 -0.00591 -0.00314 -0.00461 0.00165 21 5 H 1S 0.10020 -0.13726 0.26464 -0.06232 0.01760 22 2S 0.07594 -0.14670 0.30959 -0.07291 -0.10511 23 3PX -0.00295 -0.00065 -0.00482 0.00114 0.00460 24 3PY -0.00567 0.00464 -0.00500 -0.00235 -0.00129 25 3PZ -0.00463 0.00379 -0.00247 0.00490 -0.00106 26 6 H 1S 0.10020 -0.13726 -0.07835 0.26035 0.01760 27 2S 0.07594 -0.14670 -0.09165 0.30457 -0.10511 28 3PX -0.00295 -0.00065 0.00143 -0.00474 0.00460 29 3PY 0.00684 -0.00560 0.00034 0.00556 0.00156 30 3PZ -0.00260 0.00212 0.00543 -0.00044 -0.00059 31 7 B 1S -0.16045 0.09550 0.00000 0.00000 -0.01381 32 2S 0.24180 -0.16416 0.00000 0.00000 0.01917 33 2PX -0.07411 -0.23502 0.00000 0.00000 0.11806 34 2PY 0.00000 0.00000 0.22806 -0.29691 0.00000 35 2PZ 0.00000 0.00000 0.29691 0.22806 0.00000 36 3S 0.15357 -0.13985 0.00000 0.00000 0.21200 37 3PX -0.01271 -0.04996 0.00000 0.00000 0.22364 38 3PY 0.00000 0.00000 0.09581 -0.12474 0.00000 39 3PZ 0.00000 0.00000 0.12474 0.09581 0.00000 40 4XX 0.01028 0.03165 0.00000 0.00000 -0.00569 41 4YY -0.00313 -0.01772 0.00881 0.01906 -0.00123 42 4ZZ -0.00313 -0.01772 -0.00881 -0.01906 -0.00123 43 4XY 0.00000 0.00000 0.00363 -0.00473 0.00000 44 4XZ 0.00000 0.00000 0.00473 0.00363 0.00000 45 4YZ 0.00000 0.00000 0.02200 -0.01017 0.00000 46 8 N 1S -0.01262 -0.05032 0.00000 0.00000 -0.13141 47 2S 0.02577 0.12065 0.00000 0.00000 0.19934 48 2PX 0.39120 0.38005 0.00000 0.00000 -0.16050 49 2PY 0.00000 0.00000 -0.04381 0.05704 0.00000 50 2PZ 0.00000 0.00000 -0.05704 -0.04381 0.00000 51 3S 0.05270 0.22886 0.00000 0.00000 1.77362 52 3PX 0.24650 0.25598 0.00000 0.00000 -0.30134 53 3PY 0.00000 0.00000 -0.01422 0.01852 0.00000 54 3PZ 0.00000 0.00000 -0.01852 -0.01422 0.00000 55 4XX 0.00292 -0.01054 0.00000 0.00000 -0.02853 56 4YY -0.00144 0.00034 0.00233 0.00503 -0.04114 57 4ZZ -0.00144 0.00034 -0.00233 -0.00503 -0.04114 58 4XY 0.00000 0.00000 0.00967 -0.01259 0.00000 59 4XZ 0.00000 0.00000 0.01259 0.00967 0.00000 60 4YZ 0.00000 0.00000 0.00581 -0.00269 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10584 0.10584 0.18577 0.22070 0.22070 1 1 H 1S -0.06470 0.12270 0.04232 -0.05431 -0.00300 2 2S -0.73334 1.39069 0.43341 -0.10364 -0.00567 3 3PX 0.00266 -0.00505 0.00398 0.01846 0.00102 4 3PY -0.00678 -0.00441 -0.00033 0.00024 -0.00140 5 3PZ -0.00329 0.00343 0.00202 -0.00097 -0.00028 6 2 H 1S 0.13861 -0.00532 0.04232 0.02975 -0.04553 7 2S 1.57103 -0.06025 0.43340 0.05673 -0.08692 8 3PX -0.00571 0.00022 0.00398 -0.01011 0.01548 9 3PY 0.00421 -0.00306 0.00192 0.00008 -0.00105 10 3PZ -0.00193 -0.00756 -0.00073 -0.00131 -0.00043 11 3 H 1S -0.07391 -0.11738 0.04232 0.02456 0.04853 12 2S -0.83770 -1.33043 0.43340 0.04691 0.09259 13 3PX 0.00304 0.00483 0.00398 -0.00835 -0.01650 14 3PY -0.00246 0.00578 -0.00159 0.00046 -0.00109 15 3PZ 0.00691 -0.00090 -0.00130 -0.00127 -0.00006 16 4 H 1S 0.00339 -0.00643 -0.04530 0.10401 0.00574 17 2S -0.01277 0.02430 -0.31493 1.89249 0.10445 18 3PX 0.00167 -0.00317 0.01322 0.00017 0.00001 19 3PY 0.00191 0.00093 -0.00063 -0.00093 0.01700 20 3PZ 0.00012 0.00052 0.00386 -0.00019 0.00276 21 5 H 1S 0.00387 0.00615 -0.04530 -0.04703 -0.09295 22 2S -0.01466 -0.02321 -0.31492 -0.85579 -1.69117 23 3PX 0.00191 0.00303 0.01322 -0.00007 -0.00015 24 3PY 0.00132 -0.00046 -0.00303 -0.00974 0.00490 25 3PZ -0.00127 0.00111 -0.00247 0.01191 -0.00605 26 6 H 1S -0.00726 0.00028 -0.04530 -0.05698 0.08720 27 2S 0.02743 -0.00109 -0.31493 -1.03671 1.58671 28 3PX -0.00358 0.00014 0.01322 -0.00009 0.00014 29 3PY 0.00041 0.00075 0.00365 0.00514 0.00332 30 3PZ -0.00007 0.00202 -0.00139 0.01349 0.00883 31 7 B 1S 0.00000 0.00000 0.03306 0.00000 0.00000 32 2S 0.00000 0.00000 -0.02351 0.00000 0.00000 33 2PX 0.00000 0.00000 0.36073 0.00000 0.00000 34 2PY -0.03076 -0.01035 0.00000 -0.06489 0.29566 35 2PZ 0.01035 -0.03076 0.00000 0.29566 0.06488 36 3S 0.00000 0.00000 -0.16925 0.00000 0.00000 37 3PX 0.00000 0.00000 1.36350 0.00001 0.00000 38 3PY 0.13340 0.04481 0.00000 -0.40610 1.85030 39 3PZ -0.04481 0.13340 -0.00001 1.85030 0.40610 40 4XX 0.00000 0.00000 0.00821 0.00000 0.00000 41 4YY 0.00299 -0.00286 -0.01402 -0.01622 0.00443 42 4ZZ -0.00299 0.00286 -0.01402 0.01622 -0.00443 43 4XY 0.00585 0.00197 0.00000 0.00305 -0.01391 44 4XZ -0.00197 0.00585 0.00000 -0.01391 -0.00305 45 4YZ -0.00331 -0.00345 0.00000 -0.00512 -0.01873 46 8 N 1S 0.00000 0.00000 -0.02415 0.00000 0.00000 47 2S 0.00000 0.00000 0.04939 0.00000 0.00000 48 2PX 0.00000 0.00000 0.33378 0.00000 0.00000 49 2PY -0.39302 -0.13217 0.00000 0.00121 -0.00542 50 2PZ 0.13217 -0.39302 0.00000 -0.00542 -0.00121 51 3S 0.00001 0.00000 0.17963 0.00000 0.00000 52 3PX 0.00000 0.00000 0.80223 0.00000 0.00000 53 3PY -0.94687 -0.31843 0.00000 0.04156 -0.18922 54 3PZ 0.31843 -0.94687 0.00000 -0.18922 -0.04156 55 4XX 0.00000 0.00000 -0.03136 0.00000 0.00000 56 4YY 0.00907 -0.00868 0.00649 0.00173 -0.00047 57 4ZZ -0.00907 0.00868 0.00649 -0.00173 0.00047 58 4XY -0.00067 -0.00023 0.00000 -0.00762 0.03474 59 4XZ 0.00023 -0.00067 0.00000 0.03474 0.00762 60 4YZ -0.01003 -0.01047 0.00000 0.00055 0.00200 16 17 18 19 20 V V V V V Eigenvalues -- 0.24969 0.45499 0.45499 0.47858 0.65292 1 1 H 1S -0.00707 -0.13072 0.05399 -0.11996 -0.66142 2 2S -0.04277 -0.10006 0.04133 0.16127 0.22108 3 3PX -0.00772 0.02682 -0.01108 -0.03040 -0.00514 4 3PY -0.00094 0.00751 0.01414 0.00246 -0.02503 5 3PZ 0.00580 -0.00779 0.00602 -0.01519 0.00530 6 2 H 1S -0.00707 0.01860 -0.14021 -0.11996 0.55376 7 2S -0.04276 0.01424 -0.10732 0.16127 -0.18510 8 3PX -0.00772 -0.00382 0.02877 -0.03040 0.00430 9 3PY 0.00549 0.00686 -0.00816 -0.01438 0.00736 10 3PZ -0.00208 0.01452 0.00537 0.00546 0.04120 11 3 H 1S -0.00707 0.11212 0.08621 -0.11996 0.10766 12 2S -0.04277 0.08583 0.06599 0.16127 -0.03598 13 3PX -0.00772 -0.02301 -0.01769 -0.03040 0.00084 14 3PY -0.00455 -0.01213 0.00355 0.01192 -0.03992 15 3PZ -0.00371 0.00280 -0.01363 0.00973 0.05130 16 4 H 1S 0.00266 0.23302 -0.09626 -0.08510 0.11804 17 2S -1.37722 0.08482 -0.03503 0.07360 -0.60403 18 3PX 0.00061 -0.01024 0.00423 -0.00752 0.04130 19 3PY -0.00069 -0.00435 0.00545 0.00177 0.00881 20 3PZ 0.00423 0.03494 -0.01384 -0.01091 -0.01107 21 5 H 1S 0.00266 -0.19988 -0.15367 -0.08510 -0.01921 22 2S -1.37721 -0.07275 -0.05594 0.07360 0.09835 23 3PX 0.00060 0.00878 0.00675 -0.00752 -0.00673 24 3PY -0.00332 0.02207 0.01969 0.00856 0.01037 25 3PZ -0.00271 0.02070 0.01257 0.00699 -0.01588 26 6 H 1S 0.00266 -0.03314 0.24993 -0.08510 -0.09883 27 2S -1.37721 -0.01207 0.09097 0.07360 0.50566 28 3PX 0.00060 0.00146 -0.01098 -0.00752 -0.03457 29 3PY 0.00400 -0.00348 0.03545 -0.01033 0.00542 30 3PZ -0.00152 0.00495 -0.01297 0.00392 -0.01483 31 7 B 1S -0.19481 0.00000 0.00000 -0.00083 0.00000 32 2S 0.29665 0.00000 0.00000 0.21486 -0.00001 33 2PX -0.02154 0.00000 0.00000 -1.11192 0.00000 34 2PY 0.00000 -0.22744 -0.96761 0.00000 -0.10551 35 2PZ 0.00000 -0.96761 0.22744 0.00000 0.17916 36 3S 3.13988 0.00000 0.00000 -0.42989 0.00003 37 3PX -0.04538 0.00000 0.00000 1.28487 0.00000 38 3PY 0.00000 0.31137 1.32475 -0.00001 0.52927 39 3PZ 0.00000 1.32475 -0.31137 0.00000 -0.89886 40 4XX 0.03512 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0.00745 49 2PY 0.00000 0.00000 -0.00275 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00275 0.00000 51 3S -0.02820 0.00978 0.00000 0.00000 0.00848 52 3PX 0.00228 0.00778 0.00000 0.00000 0.00915 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00346 0.00000 55 4XX 0.00108 -0.00032 0.00000 0.00000 -0.00032 56 4YY -0.00003 0.00006 0.00000 0.00000 -0.00003 57 4ZZ -0.00003 0.00006 0.00000 0.00000 -0.00003 58 4XY 0.00000 0.00000 0.00052 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00052 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00001 0.00172 43 4XY 0.00000 0.00000 0.00018 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 46 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00015 -0.00015 0.00000 0.00000 0.00000 48 2PX -0.00049 -0.00049 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00061 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00061 0.00000 51 3S -0.00170 -0.00170 0.00000 0.00000 0.00000 52 3PX -0.00334 -0.00334 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00077 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00077 0.00000 55 4XX 0.00003 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.02647 0.39924 48 2PX 0.00000 0.00000 0.60312 49 2PY 0.00000 0.00000 0.00000 0.50009 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.50009 51 3S -0.03325 0.33378 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.20257 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13181 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13181 55 4XX -0.00064 -0.00615 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00065 -0.00515 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48837 52 3PX 0.00000 0.25345 53 3PY 0.00000 0.00000 0.12919 54 3PZ 0.00000 0.00000 0.00000 0.12919 55 4XX -0.00764 0.00000 0.00000 0.00000 0.00051 56 4YY -0.00518 0.00000 0.00000 0.00000 0.00009 57 4ZZ -0.00518 0.00000 0.00000 0.00000 0.00009 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00067 57 4ZZ -0.00002 0.00067 58 4XY 0.00000 0.00000 0.00126 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 Gross orbital populations: 1 1 1 H 1S 0.50809 2 2S 0.16566 3 3PX 0.00657 4 3PY 0.00440 5 3PZ 0.01301 6 2 H 1S 0.50809 7 2S 0.16566 8 3PX 0.00657 9 3PY 0.01210 10 3PZ 0.00531 11 3 H 1S 0.50809 12 2S 0.16566 13 3PX 0.00657 14 3PY 0.00961 15 3PZ 0.00779 16 4 H 1S 0.52254 17 2S 0.58880 18 3PX 0.00090 19 3PY 0.00114 20 3PZ 0.00357 21 5 H 1S 0.52254 22 2S 0.58880 23 3PX 0.00090 24 3PY 0.00261 25 3PZ 0.00210 26 6 H 1S 0.52254 27 2S 0.58880 28 3PX 0.00090 29 3PY 0.00331 30 3PZ 0.00140 31 7 B 1S 1.99158 32 2S 0.51486 33 2PX 0.31550 34 2PY 0.60245 35 2PZ 0.60245 36 3S 0.33487 37 3PX 0.04271 38 3PY 0.25532 39 3PZ 0.25532 40 4XX 0.00905 41 4YY 0.01262 42 4ZZ 0.01262 43 4XY 0.00281 44 4XZ 0.00281 45 4YZ 0.00958 46 8 N 1S 1.99170 47 2S 0.78803 48 2PX 0.92311 49 2PY 0.80885 50 2PZ 0.80885 51 3S 0.84733 52 3PX 0.57275 53 3PY 0.43252 54 3PZ 0.43251 55 4XX -0.01310 56 4YY -0.01099 57 4ZZ -0.01099 58 4XY 0.00812 59 4XZ 0.00812 60 4YZ 0.00459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418942 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418942 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418942 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 B -0.017554 -0.017554 -0.017554 0.417381 0.417381 0.417381 8 N 0.338532 0.338532 0.338532 -0.027571 -0.027570 -0.027571 7 8 1 H -0.017554 0.338532 2 H -0.017554 0.338532 3 H -0.017554 0.338532 4 H 0.417381 -0.027571 5 H 0.417381 -0.027570 6 H 0.417381 -0.027571 7 B 3.582087 0.182976 8 N 0.182976 6.475565 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 B 0.035457 8 N -0.591426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315393 8 N 0.315393 Electronic spatial extent (au): = 117.9161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5647 Y= 0.0000 Z= 0.0000 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1085 YY= -15.5735 ZZ= -15.5736 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3566 YY= 0.1783 ZZ= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3854 YYY= 0.7386 ZZZ= 1.4097 XYY= -8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1062 YZZ= -0.7386 YYZ= -1.4097 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6759 YYYY= -34.2847 ZZZZ= -34.2847 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.3636 YYYZ= 0.0000 ZZZX= -0.6943 ZZZY= 0.0000 XXYY= -23.5139 XXZZ= -23.5139 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= 0.6943 ZZXY= 0.3636 N-N= 4.044277977152D+01 E-N=-2.729732868765D+02 KE= 8.236808771900D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413398 21.956794 2 O -6.674532 10.799424 3 O -0.947461 1.854210 4 O -0.547908 1.348041 5 O -0.547907 1.348041 6 O -0.503825 1.216793 7 O -0.346828 1.213999 8 O -0.266998 0.723371 9 O -0.266998 0.723371 10 V 0.028158 1.063381 11 V 0.105844 1.055971 12 V 0.105844 1.055970 13 V 0.185774 1.078444 14 V 0.220701 0.666481 15 V 0.220702 0.666482 16 V 0.249686 1.207342 17 V 0.454988 1.389581 18 V 0.454989 1.389581 19 V 0.478579 1.641711 20 V 0.652916 1.724234 21 V 0.652917 1.724235 22 V 0.668596 2.061049 23 V 0.788840 2.227988 24 V 0.801402 2.818145 25 V 0.801403 2.818146 26 V 0.887431 2.303190 27 V 0.956646 2.076351 28 V 0.956646 2.076351 29 V 0.999668 2.325895 30 V 1.184942 2.115845 31 V 1.184942 2.115846 32 V 1.441653 2.589008 33 V 1.549163 2.505882 34 V 1.549164 2.505882 35 V 1.661030 2.852348 36 V 1.761035 2.730435 37 V 1.761036 2.730435 38 V 2.005191 2.906641 39 V 2.086597 2.772374 40 V 2.181078 3.442089 41 V 2.181080 3.442090 42 V 2.270495 3.109656 43 V 2.270496 3.109656 44 V 2.294566 3.615121 45 V 2.443361 3.302164 46 V 2.443362 3.302165 47 V 2.448217 3.174791 48 V 2.692029 3.490749 49 V 2.692029 3.490748 50 V 2.724522 3.722094 51 V 2.906783 3.974478 52 V 2.906784 3.974479 53 V 3.040795 4.391859 54 V 3.163782 5.631193 55 V 3.219121 4.594399 56 V 3.219122 4.594400 57 V 3.402011 5.213058 58 V 3.402012 5.213064 59 V 3.636989 7.739630 60 V 4.113582 9.217073 Total kinetic energy from orbitals= 8.236808771900D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3BH3 Optimisation Storage needed: 11124 in NPA, 14659 in NBO ( 268435056 available) GSVD: LWork= 1560 too small for GESVD, short by 2250 words or 2250 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56152 0.09989 2 H 1 S Ryd( 2S) 0.00110 0.55194 3 H 1 px Ryd( 2p) 0.00031 2.37510 4 H 1 py Ryd( 2p) 0.00023 2.31390 5 H 1 pz Ryd( 2p) 0.00055 2.89914 6 H 2 S Val( 1S) 0.56152 0.09988 7 H 2 S Ryd( 2S) 0.00110 0.55194 8 H 2 px Ryd( 2p) 0.00031 2.37510 9 H 2 py Ryd( 2p) 0.00052 2.83728 10 H 2 pz Ryd( 2p) 0.00026 2.37575 11 H 3 S Val( 1S) 0.56152 0.09989 12 H 3 S Ryd( 2S) 0.00110 0.55194 13 H 3 px Ryd( 2p) 0.00031 2.37510 14 H 3 py Ryd( 2p) 0.00043 2.66837 15 H 3 pz Ryd( 2p) 0.00036 2.54467 16 H 4 S Val( 1S) 1.05825 0.04401 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00008 2.33638 19 H 4 py Ryd( 2p) 0.00002 2.34648 20 H 4 pz Ryd( 2p) 0.00028 2.88947 21 H 5 S Val( 1S) 1.05825 0.04401 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00008 2.33638 24 H 5 py Ryd( 2p) 0.00018 2.67533 25 H 5 pz Ryd( 2p) 0.00012 2.56062 26 H 6 S Val( 1S) 1.05825 0.04401 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00008 2.33638 29 H 6 py Ryd( 2p) 0.00025 2.83211 30 H 6 pz Ryd( 2p) 0.00005 2.40384 31 B 7 S Cor( 1S) 1.99948 -6.58885 32 B 7 S Val( 2S) 0.85080 0.04309 33 B 7 S Ryd( 3S) 0.00019 0.80494 34 B 7 S Ryd( 4S) 0.00001 3.57321 35 B 7 px Val( 2p) 0.40543 0.09585 36 B 7 px Ryd( 3p) 0.00133 0.48330 37 B 7 py Val( 2p) 0.95401 0.11562 38 B 7 py Ryd( 3p) 0.00097 0.44947 39 B 7 pz Val( 2p) 0.95401 0.11562 40 B 7 pz Ryd( 3p) 0.00097 0.44947 41 B 7 dxy Ryd( 3d) 0.00008 1.70370 42 B 7 dxz Ryd( 3d) 0.00008 1.70370 43 B 7 dyz Ryd( 3d) 0.00093 1.98475 44 B 7 dx2y2 Ryd( 3d) 0.00131 1.95048 45 B 7 dz2 Ryd( 3d) 0.00105 1.97333 46 N 8 S Cor( 1S) 1.99973 -14.26080 47 N 8 S Val( 2S) 1.43832 -0.67179 48 N 8 S Ryd( 3S) 0.00104 1.39035 49 N 8 S Ryd( 4S) 0.00000 3.83690 50 N 8 px Val( 2p) 1.62709 -0.30117 51 N 8 px Ryd( 3p) 0.00337 0.79990 52 N 8 py Val( 2p) 1.44429 -0.27994 53 N 8 py Ryd( 3p) 0.00046 0.76245 54 N 8 pz Val( 2p) 1.44429 -0.27994 55 N 8 pz Ryd( 3p) 0.00046 0.76245 56 N 8 dxy Ryd( 3d) 0.00111 2.16256 57 N 8 dxz Ryd( 3d) 0.00111 2.16256 58 N 8 dyz Ryd( 3d) 0.00029 2.38764 59 N 8 dx2y2 Ryd( 3d) 0.00010 2.32274 60 N 8 dz2 Ryd( 3d) 0.00023 2.36601 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43629 0.00000 0.56152 0.00219 0.56371 H 2 0.43629 0.00000 0.56152 0.00219 0.56371 H 3 0.43629 0.00000 0.56152 0.00219 0.56371 H 4 -0.05877 0.00000 1.05825 0.00052 1.05877 H 5 -0.05877 0.00000 1.05825 0.00052 1.05877 H 6 -0.05877 0.00000 1.05825 0.00052 1.05877 B 7 -0.17065 1.99948 3.16425 0.00692 5.17065 N 8 -0.96191 1.99973 5.95399 0.00818 7.96191 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95495 0.04505 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95575 ( 99.684% of 14) ================== ============================ Total Lewis 17.95495 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03583 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04505 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 8 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0048 0.0050 -0.0308 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0046 -0.1307 -0.0023 0.8055 0.0144 0.0032 -0.0196 -0.0036 0.0036 0.0104 2. (1.99648) BD ( 1) H 2 - N 8 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0048 -0.0291 0.0111 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0046 0.7629 0.0136 -0.2896 -0.0052 -0.0186 0.0070 -0.0075 -0.0060 -0.0063 3. (1.99648) BD ( 1) H 3 - N 8 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0048 -0.0242 -0.0197 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.3435 0.0046 0.6322 0.0113 0.5159 0.0092 -0.0154 -0.0125 -0.0111 0.0029 0.0009 4. (1.99084) BD ( 1) H 4 - B 7 ( 53.12%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 -0.0026 0.0160 ( 46.88%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 0.1307 -0.0011 -0.8055 0.0069 0.0006 -0.0039 -0.0080 -0.0016 0.0287 5. (1.99084) BD ( 1) H 5 - B 7 ( 53.12%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 -0.0125 -0.0102 ( 46.88%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 0.6322 -0.0054 0.5160 -0.0044 0.0031 0.0025 0.0248 -0.0161 0.0035 6. (1.99084) BD ( 1) H 6 - B 7 ( 53.12%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 0.0151 -0.0057 ( 46.88%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 -0.7630 0.0065 0.2895 -0.0025 -0.0037 0.0014 -0.0168 -0.0231 -0.0086 7. (1.99380) BD ( 1) B 7 - N 8 ( 18.12%) 0.4257* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3931 -0.0205 0.0003 -0.9175 -0.0262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 -0.0253 ( 81.88%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0012 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9549 -0.2941 0.0067 -0.0410 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0002 0.9871 0.1601 12. (0.00021) RY*( 3) H 1 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.9447 -0.0220 0.1368 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9549 -0.2942 -0.0389 0.0148 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.3549 0.9349 16. (0.00021) RY*( 3) H 2 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.9447 0.1295 -0.0493 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9549 -0.2942 0.0322 0.0263 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0002 -0.6322 0.7748 20. (0.00021) RY*( 3) H 3 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.9447 -0.1075 -0.0875 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 -0.1386 0.0056 -0.0342 23. (0.00001) RY*( 2) H 4 s( 1.93%)p50.86( 98.07%) 24. (0.00001) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 25. (0.00001) RY*( 4) H 4 s( 0.14%)p99.99( 99.86%) 26. (0.00014) RY*( 1) H 5 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 -0.1386 0.0268 0.0219 27. (0.00001) RY*( 2) H 5 s( 1.93%)p50.86( 98.07%) 28. (0.00001) RY*( 3) H 5 s( 0.09%)p99.99( 99.91%) 29. (0.00001) RY*( 4) H 5 s( 0.06%)p99.99( 99.94%) 30. (0.00014) RY*( 1) H 6 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 -0.1386 -0.0324 0.0123 31. (0.00001) RY*( 2) H 6 s( 1.93%)p50.86( 98.07%) 32. (0.00001) RY*( 3) H 6 s( 0.13%)p99.99( 99.87%) 33. (0.00001) RY*( 4) H 6 s( 0.02%)p99.99( 99.98%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.9614 0.0000 0.0000 -0.2438 0.0000 -0.1124 -0.0294 -0.0510 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 -0.2438 -0.0589 0.0562 0.0973 36. (0.00067) RY*( 3) B 7 s( 1.85%)p50.69( 93.54%)d 2.50( 4.62%) 0.0000 0.0148 -0.0568 0.1225 0.0470 -0.9660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1861 -0.1075 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 6.04%)d15.54( 93.96%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.04%)d15.54( 93.96%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 1.61%)d61.16( 98.39%) 42. (0.00000) RY*( 9) B 7 s( 0.56%)p 7.49( 4.23%)d99.99( 95.20%) 43. (0.00000) RY*(10) B 7 s( 0.18%)p13.51( 2.45%)d99.99( 97.37%) 44. (0.00047) RY*( 1) N 8 s( 59.93%)p 0.63( 37.71%)d 0.04( 2.36%) 0.0000 -0.0191 0.7733 -0.0317 -0.0350 -0.6131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1330 0.0768 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0257 0.0560 0.0000 0.0001 0.9734 0.0004 0.1954 0.0511 0.0886 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0257 0.0560 -0.0004 0.9734 0.1023 -0.0977 -0.1692 47. (0.00003) RY*( 4) N 8 s( 38.60%)p 1.59( 61.33%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 49. (0.00000) RY*( 6) N 8 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 52. (0.00000) RY*( 9) N 8 s( 1.38%)p 0.31( 0.43%)d71.08( 98.19%) 53. (0.00000) RY*(10) N 8 s( 0.47%)p 0.32( 0.15%)d99.99( 99.38%) 54. (0.00813) BD*( 1) H 1 - N 8 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0048 0.0050 -0.0308 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0046 -0.1307 -0.0023 0.8055 0.0144 0.0032 -0.0196 -0.0036 0.0036 0.0104 55. (0.00813) BD*( 1) H 2 - N 8 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0048 -0.0291 0.0111 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0046 0.7629 0.0136 -0.2896 -0.0052 -0.0186 0.0070 -0.0075 -0.0060 -0.0063 56. (0.00813) BD*( 1) H 3 - N 8 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0048 -0.0242 -0.0197 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.3435 0.0046 0.6322 0.0113 0.5159 0.0092 -0.0154 -0.0125 -0.0111 0.0029 0.0009 57. (0.00206) BD*( 1) H 4 - B 7 ( 46.88%) 0.6847* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 0.0026 -0.0160 ( 53.12%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2260 -0.0155 -0.1307 0.0011 0.8055 -0.0069 -0.0006 0.0039 0.0080 0.0016 -0.0287 58. (0.00206) BD*( 1) H 5 - B 7 ( 46.88%) 0.6847* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 0.0125 0.0102 ( 53.12%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2260 -0.0155 -0.6322 0.0054 -0.5160 0.0044 -0.0031 -0.0025 -0.0248 0.0161 -0.0035 59. (0.00206) BD*( 1) H 6 - B 7 ( 46.88%) 0.6847* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 -0.0151 0.0057 ( 53.12%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2260 -0.0155 0.7630 -0.0065 -0.2895 0.0025 0.0037 -0.0014 0.0168 0.0231 0.0086 60. (0.00525) BD*( 1) B 7 - N 8 ( 81.88%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3931 -0.0205 0.0003 -0.9175 -0.0262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 -0.0253 ( 18.12%) -0.4257* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0012 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 8 157.1 22.6 -- -- -- 24.4 200.9 1.7 2. BD ( 1) H 2 - N 8 70.7 292.3 -- -- -- 109.1 114.1 1.7 3. BD ( 1) H 3 - N 8 53.8 63.6 -- -- -- 125.7 241.6 1.7 4. BD ( 1) H 4 - B 7 17.2 211.6 -- -- -- 161.1 28.2 2.0 5. BD ( 1) H 5 - B 7 127.7 251.4 -- -- -- 52.7 68.9 2.0 6. BD ( 1) H 6 - B 7 110.1 105.6 -- -- -- 70.1 287.7 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 8 / 35. RY*( 2) B 7 0.51 1.22 0.022 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 7 / 54. BD*( 1) H 1 - N 8 2.15 0.76 0.036 4. BD ( 1) H 4 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 7 / 56. BD*( 1) H 3 - N 8 2.15 0.76 0.036 5. BD ( 1) H 5 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 2.15 0.76 0.036 6. BD ( 1) H 6 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.52 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 8 1.99648 -0.67484 60(g),35(v) 2. BD ( 1) H 2 - N 8 1.99648 -0.67484 60(g) 3. BD ( 1) H 3 - N 8 1.99648 -0.67484 60(g) 4. BD ( 1) H 4 - B 7 1.99084 -0.33984 54(v),60(g) 5. BD ( 1) H 5 - B 7 1.99084 -0.33984 56(v),60(g) 6. BD ( 1) H 6 - B 7 1.99084 -0.33984 55(v),60(g) 7. BD ( 1) B 7 - N 8 1.99380 -0.59806 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) B 7 1.99947 -6.58891 60(g) 9. CR ( 1) N 8 1.99973 -14.26067 36(v),60(g) 10. RY*( 1) H 1 0.00119 0.71997 11. RY*( 2) H 1 0.00022 2.29808 12. RY*( 3) H 1 0.00021 2.15141 13. RY*( 4) H 1 0.00001 2.96048 14. RY*( 1) H 2 0.00119 0.71997 15. RY*( 2) H 2 0.00022 2.29808 16. RY*( 3) H 2 0.00021 2.15141 17. RY*( 4) H 2 0.00001 2.96047 18. RY*( 1) H 3 0.00119 0.71997 19. RY*( 2) H 3 0.00022 2.29808 20. RY*( 3) H 3 0.00021 2.15141 21. RY*( 4) H 3 0.00001 2.96048 22. RY*( 1) H 4 0.00014 0.83242 23. RY*( 2) H 4 0.00001 2.30144 24. RY*( 3) H 4 0.00001 2.34652 25. RY*( 4) H 4 0.00001 2.89186 26. RY*( 1) H 5 0.00014 0.83242 27. RY*( 2) H 5 0.00001 2.30144 28. RY*( 3) H 5 0.00001 2.67693 29. RY*( 4) H 5 0.00001 2.56146 30. RY*( 1) H 6 0.00014 0.83242 31. RY*( 2) H 6 0.00001 2.30144 32. RY*( 3) H 6 0.00001 2.83430 33. RY*( 4) H 6 0.00001 2.40408 34. RY*( 1) B 7 0.00100 0.54830 35. RY*( 2) B 7 0.00100 0.54830 36. RY*( 3) B 7 0.00067 0.60747 37. RY*( 4) B 7 0.00002 0.82437 38. RY*( 5) B 7 0.00000 3.51439 39. RY*( 6) B 7 0.00000 1.63829 40. RY*( 7) B 7 0.00000 1.63829 41. RY*( 8) B 7 0.00000 1.94509 42. RY*( 9) B 7 0.00000 1.86251 43. RY*( 10) B 7 0.00000 1.91857 44. RY*( 1) N 8 0.00047 1.25797 45. RY*( 2) N 8 0.00032 2.28900 46. RY*( 3) N 8 0.00032 2.28900 47. RY*( 4) N 8 0.00003 0.95467 48. RY*( 5) N 8 0.00000 0.76435 49. RY*( 6) N 8 0.00000 3.82334 50. RY*( 7) N 8 0.00000 0.76434 51. RY*( 8) N 8 0.00000 2.25316 52. RY*( 9) N 8 0.00000 2.28754 53. RY*( 10) N 8 0.00000 2.26490 54. BD*( 1) H 1 - N 8 0.00813 0.41822 55. BD*( 1) H 2 - N 8 0.00813 0.41822 56. BD*( 1) H 3 - N 8 0.00813 0.41822 57. BD*( 1) H 4 - B 7 0.00206 0.48722 58. BD*( 1) H 5 - B 7 0.00206 0.48722 59. BD*( 1) H 6 - B 7 0.00206 0.48722 60. BD*( 1) B 7 - N 8 0.00525 0.26781 ------------------------------- Total Lewis 17.95495 ( 99.7497%) Valence non-Lewis 0.03583 ( 0.1991%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1|1|UNPC-LB-119-03-S|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|CASEYCAME|06-May-20 26|0||# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafin e pop=(full,nbo)||NH3BH3 Optimisation||0,1|H,3.5700782626,-1.496425756 4,-0.8788546632|H,3.5701625808,-2.9224846605,-1.7020777586|H,3.5701488 445,-2.9223866791,-0.0554619933|H,5.9081721823,-3.6176919877,-0.878783 4929|H,5.9080885852,-1.8616116052,-1.8926494138|H,5.9080724698,-1.8616 179794,0.1350941488|B,5.6032112365,-2.4469896977,-0.8787822187|N,3.935 5089182,-2.447078874,-0.8787944483||Version=EM64W-G16RevC.01|State=1-A |HF=-83.224689|RMSD=4.560e-009|RMSF=1.006e-006|Dipole=-2.1893116,-0.00 01172,-0.0000181|Quadrupole=-0.2651405,0.1325681,0.1325725,-0.0000206, -0.0000041,-0.000001|PG=C01 [X(B1H6N1)]||@ The archive entry for this job was punched. TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 2 minutes 27.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 10.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed May 06 14:21:04 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "D:\IR_NH3BH3_opt.chk" ------------------- NH3BH3 Optimisation ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). H,0,3.5700782626,-1.4964257564,-0.8788546632 H,0,3.5701625808,-2.9224846605,-1.7020777586 H,0,3.5701488445,-2.9223866791,-0.0554619933 H,0,5.9081721823,-3.6176919877,-0.8787834929 H,0,5.9080885852,-1.8616116052,-1.8926494138 H,0,5.9080724698,-1.8616179794,0.1350941488 B,0,5.6032112365,-2.4469896977,-0.8787822187 N,0,3.9355089182,-2.447078874,-0.8787944483 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 calculate D2E/DX2 analytically ! ! R2 R(2,8) 1.0185 calculate D2E/DX2 analytically ! ! R3 R(3,8) 1.0185 calculate D2E/DX2 analytically ! ! R4 R(4,7) 1.2098 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.2098 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.2098 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(4,7,5) 113.8736 calculate D2E/DX2 analytically ! ! A2 A(4,7,6) 113.8736 calculate D2E/DX2 analytically ! ! A3 A(4,7,8) 104.5977 calculate D2E/DX2 analytically ! ! A4 A(5,7,6) 113.8736 calculate D2E/DX2 analytically ! ! A5 A(5,7,8) 104.5978 calculate D2E/DX2 analytically ! ! A6 A(6,7,8) 104.5977 calculate D2E/DX2 analytically ! ! A7 A(1,8,2) 107.8752 calculate D2E/DX2 analytically ! ! A8 A(1,8,3) 107.8752 calculate D2E/DX2 analytically ! ! A9 A(1,8,7) 111.0237 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 107.8752 calculate D2E/DX2 analytically ! ! A11 A(2,8,7) 111.0235 calculate D2E/DX2 analytically ! ! A12 A(3,8,7) 111.0236 calculate D2E/DX2 analytically ! ! D1 D(4,7,8,1) -179.9964 calculate D2E/DX2 analytically ! ! D2 D(4,7,8,2) -59.9964 calculate D2E/DX2 analytically ! ! D3 D(4,7,8,3) 60.0035 calculate D2E/DX2 analytically ! ! D4 D(5,7,8,1) -59.9964 calculate D2E/DX2 analytically ! ! D5 D(5,7,8,2) 60.0036 calculate D2E/DX2 analytically ! ! D6 D(5,7,8,3) -179.9965 calculate D2E/DX2 analytically ! ! D7 D(6,7,8,1) 60.0037 calculate D2E/DX2 analytically ! ! D8 D(6,7,8,2) -179.9964 calculate D2E/DX2 analytically ! ! D9 D(6,7,8,3) -59.9964 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.570078 -1.496426 -0.878855 2 1 0 3.570163 -2.922485 -1.702078 3 1 0 3.570149 -2.922387 -0.055462 4 1 0 5.908172 -3.617692 -0.878783 5 1 0 5.908089 -1.861612 -1.892649 6 1 0 5.908072 -1.861618 0.135094 7 5 0 5.603211 -2.446990 -0.878782 8 7 0 3.935509 -2.447079 -0.878794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646615 0.000000 3 H 1.646615 1.646616 0.000000 4 H 3.156969 2.574377 2.574424 0.000000 5 H 2.574380 2.574426 3.156971 2.027743 0.000000 6 H 2.574427 3.156970 2.574379 2.027744 2.027744 7 B 2.244371 2.244370 2.244371 1.209771 1.209770 8 N 1.018470 1.018471 1.018470 2.293847 2.293849 6 7 8 6 H 0.000000 7 B 1.209771 0.000000 8 N 2.293849 1.667702 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 -1.096501 -0.152254 0.938402 2 1 0 -1.096499 0.888809 -0.337344 3 1 0 -1.096501 -0.736552 -0.601058 4 1 0 1.241479 0.187569 -1.155595 5 1 0 1.241482 0.906990 0.740236 6 1 0 1.241481 -1.094559 0.415357 7 5 0 0.936581 0.000000 0.000000 8 7 0 -0.731121 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939004 17.5069426 17.5069408 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427797715 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "D:\IR_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2561356. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890452 A.U. after 1 cycles NFock= 1 Conv=0.78D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2565394. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.05D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.64D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 2.76D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.26D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: 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) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50383 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76104 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44822 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72452 2.90678 2.90678 3.04079 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 1 1 H 1S 0.00022 0.00012 0.13832 0.22901 -0.15050 2 2S -0.00040 0.00134 0.01201 0.12915 -0.08487 3 3PX -0.00003 0.00023 0.00528 0.00547 -0.00359 4 3PY -0.00001 0.00002 0.00296 0.00785 0.00922 5 3PZ 0.00008 -0.00013 -0.01823 -0.00664 0.00670 6 2 H 1S 0.00022 0.00012 0.13832 0.01583 0.27358 7 2S -0.00040 0.00134 0.01201 0.00893 0.15428 8 3PX -0.00003 0.00023 0.00528 0.00038 0.00653 9 3PY 0.00007 -0.00012 -0.01726 0.00381 -0.00898 10 3PZ -0.00003 0.00005 0.00655 0.01156 0.00266 11 3 H 1S 0.00022 0.00012 0.13832 -0.24484 -0.12308 12 2S -0.00040 0.00134 0.01201 -0.13807 -0.06941 13 3PX -0.00003 0.00023 0.00528 -0.00584 -0.00294 14 3PY -0.00006 0.00010 0.01431 -0.00993 0.00362 15 3PZ -0.00005 0.00008 0.01167 -0.00105 -0.01108 16 4 H 1S 0.00004 -0.00063 0.00784 -0.01688 0.01109 17 2S 0.00008 0.00507 0.00792 -0.01617 0.01063 18 3PX 0.00002 -0.00009 -0.00083 0.00050 -0.00033 19 3PY 0.00000 -0.00005 -0.00022 0.00055 0.00071 20 3PZ 0.00001 0.00029 0.00133 -0.00029 0.00036 21 5 H 1S 0.00004 -0.00063 0.00784 0.01805 0.00907 22 2S 0.00008 0.00507 0.00792 0.01729 0.00869 23 3PX 0.00002 -0.00009 -0.00083 -0.00053 -0.00027 24 3PY -0.00001 -0.00023 -0.00104 -0.00057 0.00036 25 3PZ -0.00001 -0.00019 -0.00085 0.00006 -0.00076 26 6 H 1S 0.00004 -0.00063 0.00784 -0.00117 -0.02016 27 2S 0.00008 0.00507 0.00792 -0.00112 -0.01931 28 3PX 0.00002 -0.00009 -0.00083 0.00003 0.00059 29 3PY 0.00001 0.00028 0.00126 0.00030 -0.00043 30 3PZ 0.00000 -0.00011 -0.00048 0.00086 0.00011 31 7 B 1S -0.00001 0.99298 -0.02706 0.00000 0.00000 32 2S -0.00017 0.05631 0.03785 0.00000 0.00000 33 2PX -0.00021 -0.00146 -0.04156 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.01937 0.04331 35 2PZ 0.00000 0.00000 0.00000 0.04331 -0.01937 36 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 37 3PX 0.00024 0.00134 0.00934 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00074 -0.00165 39 3PZ 0.00000 0.00000 0.00000 -0.00165 0.00074 40 4XX 0.00046 -0.00924 0.01345 0.00000 0.00000 41 4YY 0.00000 -0.00921 -0.00343 0.00049 -0.00062 42 4ZZ 0.00000 -0.00921 -0.00343 -0.00049 0.00062 43 4XY 0.00000 0.00000 0.00000 -0.00298 -0.00667 44 4XZ 0.00000 0.00000 0.00000 -0.00667 0.00298 45 4YZ 0.00000 0.00000 0.00000 0.00071 0.00056 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX -0.00085 -0.00036 -0.06390 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.20203 0.45172 50 2PZ 0.00000 0.00000 0.00000 0.45172 -0.20203 51 3S 0.00450 0.00152 0.43475 0.00000 0.00000 52 3PX 0.00033 0.00170 -0.02084 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.10332 0.23103 54 3PZ 0.00000 0.00000 0.00000 0.23103 -0.10332 55 4XX -0.00847 -0.00058 -0.00782 0.00000 0.00000 56 4YY -0.00828 -0.00020 -0.00880 -0.00770 0.00976 57 4ZZ -0.00828 -0.00020 -0.00880 0.00770 -0.00976 58 4XY 0.00000 0.00000 0.00000 -0.00794 -0.01775 59 4XZ 0.00000 0.00000 0.00000 -0.01775 0.00794 60 4YZ 0.00000 0.00000 0.00000 -0.01127 -0.00889 6 7 8 9 10 O O O O V Eigenvalues -- -0.50383 -0.34683 -0.26700 -0.26700 0.02816 1 1 H 1S -0.06601 -0.04110 -0.04549 -0.04821 -0.06479 2 2S -0.03295 -0.06122 -0.04787 -0.05073 -0.84321 3 3PX 0.00820 0.00995 0.00155 0.00164 0.00241 4 3PY -0.00098 -0.00047 -0.00136 0.00104 0.00191 5 3PZ 0.00605 0.00290 0.00054 0.00098 -0.01175 6 2 H 1S -0.06602 -0.04109 -0.01900 0.06350 -0.06479 7 2S -0.03295 -0.06122 -0.02000 0.06682 -0.84321 8 3PX 0.00820 0.00995 0.00065 -0.00217 0.00241 9 3PY 0.00573 0.00274 -0.00029 -0.00116 -0.01113 10 3PZ -0.00217 -0.00104 -0.00165 -0.00009 0.00423 11 3 H 1S -0.06602 -0.04110 0.06449 -0.01529 -0.06479 12 2S -0.03295 -0.06122 0.06787 -0.01609 -0.84321 13 3PX 0.00820 0.00995 -0.00220 0.00052 0.00241 14 3PY -0.00475 -0.00227 0.00108 0.00086 0.00923 15 3PZ -0.00387 -0.00186 0.00037 -0.00146 0.00753 16 4 H 1S 0.10020 -0.13726 -0.18658 -0.19775 0.01760 17 2S 0.07594 -0.14670 -0.21827 -0.23134 -0.10512 18 3PX -0.00295 -0.00065 0.00340 0.00360 0.00460 19 3PY -0.00117 0.00096 0.00451 -0.00302 -0.00027 20 3PZ 0.00722 -0.00591 -0.00315 -0.00461 0.00165 21 5 H 1S 0.10020 -0.13726 0.26455 -0.06271 0.01760 22 2S 0.07594 -0.14670 0.30948 -0.07336 -0.10511 23 3PX -0.00295 -0.00065 -0.00482 0.00114 0.00460 24 3PY -0.00567 0.00464 -0.00500 -0.00234 -0.00129 25 3PZ -0.00463 0.00379 -0.00247 0.00490 -0.00106 26 6 H 1S 0.10020 -0.13726 -0.07797 0.26046 0.01760 27 2S 0.07594 -0.14670 -0.09121 0.30470 -0.10511 28 3PX -0.00295 -0.00065 0.00142 -0.00475 0.00460 29 3PY 0.00684 -0.00560 0.00035 0.00555 0.00156 30 3PZ -0.00260 0.00212 0.00543 -0.00044 -0.00059 31 7 B 1S -0.16045 0.09550 0.00000 0.00000 -0.01381 32 2S 0.24180 -0.16416 0.00000 0.00000 0.01917 33 2PX -0.07411 -0.23502 0.00000 0.00000 0.11806 34 2PY 0.00000 0.00000 0.22763 -0.29724 0.00000 35 2PZ 0.00000 0.00000 0.29724 0.22763 0.00000 36 3S 0.15357 -0.13985 0.00000 0.00000 0.21200 37 3PX -0.01271 -0.04996 0.00000 0.00000 0.22364 38 3PY 0.00000 0.00000 0.09563 -0.12487 0.00000 39 3PZ 0.00000 0.00000 0.12487 0.09563 0.00000 40 4XX 0.01028 0.03165 0.00000 0.00000 -0.00569 41 4YY -0.00313 -0.01772 0.00884 0.01904 -0.00123 42 4ZZ -0.00313 -0.01772 -0.00884 -0.01904 -0.00123 43 4XY 0.00000 0.00000 0.00362 -0.00473 0.00000 44 4XZ 0.00000 0.00000 0.00473 0.00362 0.00000 45 4YZ 0.00000 0.00000 0.02199 -0.01020 0.00000 46 8 N 1S -0.01262 -0.05032 0.00000 0.00000 -0.13141 47 2S 0.02577 0.12065 0.00000 0.00000 0.19934 48 2PX 0.39120 0.38005 0.00000 0.00000 -0.16050 49 2PY 0.00000 0.00000 -0.04373 0.05711 0.00000 50 2PZ 0.00000 0.00000 -0.05711 -0.04373 0.00000 51 3S 0.05270 0.22886 0.00000 0.00000 1.77362 52 3PX 0.24650 0.25598 0.00000 0.00000 -0.30134 53 3PY 0.00000 0.00000 -0.01420 0.01854 0.00000 54 3PZ 0.00000 0.00000 -0.01854 -0.01420 0.00000 55 4XX 0.00292 -0.01054 0.00000 0.00000 -0.02853 56 4YY -0.00144 0.00034 0.00234 0.00503 -0.04114 57 4ZZ -0.00144 0.00034 -0.00234 -0.00503 -0.04114 58 4XY 0.00000 0.00000 0.00965 -0.01260 0.00000 59 4XZ 0.00000 0.00000 0.01260 0.00965 0.00000 60 4YZ 0.00000 0.00000 0.00581 -0.00270 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10584 0.10584 0.18577 0.22070 0.22070 1 1 H 1S -0.06465 0.12273 0.04232 -0.05431 -0.00302 2 2S -0.73269 1.39103 0.43341 -0.10364 -0.00570 3 3PX 0.00266 -0.00505 0.00398 0.01846 0.00102 4 3PY -0.00678 -0.00441 -0.00033 0.00024 -0.00140 5 3PZ -0.00328 0.00343 0.00202 -0.00097 -0.00028 6 2 H 1S 0.13861 -0.00538 0.04232 0.02977 -0.04552 7 2S 1.57101 -0.06099 0.43340 0.05676 -0.08690 8 3PX -0.00571 0.00022 0.00398 -0.01012 0.01547 9 3PY 0.00421 -0.00306 0.00192 0.00008 -0.00105 10 3PZ -0.00194 -0.00756 -0.00073 -0.00131 -0.00043 11 3 H 1S -0.07396 -0.11735 0.04232 0.02454 0.04854 12 2S -0.83832 -1.33004 0.43340 0.04689 0.09260 13 3PX 0.00304 0.00483 0.00398 -0.00834 -0.01650 14 3PY -0.00246 0.00578 -0.00159 0.00046 -0.00109 15 3PZ 0.00691 -0.00090 -0.00130 -0.00127 -0.00006 16 4 H 1S 0.00339 -0.00643 -0.04530 0.10401 0.00577 17 2S -0.01276 0.02431 -0.31493 1.89245 0.10502 18 3PX 0.00167 -0.00317 0.01322 0.00017 0.00001 19 3PY 0.00191 0.00093 -0.00063 -0.00094 0.01700 20 3PZ 0.00012 0.00052 0.00386 -0.00019 0.00276 21 5 H 1S 0.00387 0.00615 -0.04530 -0.04700 -0.09296 22 2S -0.01467 -0.02320 -0.31492 -0.85528 -1.69143 23 3PX 0.00191 0.00303 0.01322 -0.00007 -0.00015 24 3PY 0.00132 -0.00046 -0.00303 -0.00974 0.00490 25 3PZ -0.00127 0.00111 -0.00247 0.01191 -0.00605 26 6 H 1S -0.00726 0.00028 -0.04530 -0.05700 0.08719 27 2S 0.02743 -0.00111 -0.31493 -1.03718 1.58640 28 3PX -0.00358 0.00014 0.01322 -0.00009 0.00014 29 3PY 0.00041 0.00075 0.00365 0.00514 0.00332 30 3PZ -0.00007 0.00202 -0.00139 0.01349 0.00883 31 7 B 1S 0.00000 0.00000 0.03306 0.00000 0.00000 32 2S 0.00000 0.00000 -0.02351 0.00000 0.00000 33 2PX 0.00000 0.00000 0.36073 0.00000 0.00000 34 2PY -0.03076 -0.01034 0.00000 -0.06497 0.29564 35 2PZ 0.01034 -0.03076 0.00000 0.29564 0.06497 36 3S 0.00000 0.00000 -0.16925 0.00000 0.00000 37 3PX 0.00000 0.00000 1.36350 0.00001 0.00000 38 3PY 0.13342 0.04475 0.00000 -0.40666 1.85018 39 3PZ -0.04475 0.13342 -0.00001 1.85018 0.40666 40 4XX 0.00000 0.00000 0.00821 0.00000 0.00000 41 4YY 0.00299 -0.00286 -0.01402 -0.01622 0.00443 42 4ZZ -0.00299 0.00286 -0.01402 0.01622 -0.00443 43 4XY 0.00585 0.00196 0.00000 0.00306 -0.01391 44 4XZ -0.00196 0.00585 0.00000 -0.01391 -0.00306 45 4YZ -0.00331 -0.00345 0.00000 -0.00511 -0.01873 46 8 N 1S 0.00000 0.00000 -0.02415 0.00000 0.00000 47 2S 0.00000 0.00000 0.04939 0.00000 0.00000 48 2PX 0.00000 0.00000 0.33378 0.00000 0.00000 49 2PY -0.39308 -0.13199 0.00000 0.00121 -0.00542 50 2PZ 0.13199 -0.39308 0.00000 -0.00542 -0.00121 51 3S 0.00001 0.00000 0.17963 0.00000 0.00000 52 3PX 0.00000 0.00000 0.80223 0.00000 0.00000 53 3PY -0.94702 -0.31798 0.00000 0.04161 -0.18921 54 3PZ 0.31798 -0.94702 0.00000 -0.18921 -0.04161 55 4XX 0.00000 0.00000 -0.03136 0.00000 0.00000 56 4YY 0.00906 -0.00869 0.00649 0.00174 -0.00047 57 4ZZ -0.00906 0.00869 0.00649 -0.00174 0.00047 58 4XY -0.00067 -0.00023 0.00000 -0.00763 0.03473 59 4XZ 0.00023 -0.00067 0.00000 0.03473 0.00763 60 4YZ -0.01003 -0.01046 0.00000 0.00054 0.00200 16 17 18 19 20 V V V V V Eigenvalues -- 0.24969 0.45499 0.45499 0.47858 0.65292 1 1 H 1S -0.00707 -0.13072 0.05400 -0.11996 -0.66144 2 2S -0.04277 -0.10006 0.04134 0.16127 0.22108 3 3PX -0.00772 0.02682 -0.01108 -0.03040 -0.00514 4 3PY -0.00094 0.00751 0.01414 0.00246 -0.02502 5 3PZ 0.00580 -0.00779 0.00602 -0.01519 0.00530 6 2 H 1S -0.00707 0.01860 -0.14021 -0.11996 0.55373 7 2S -0.04276 0.01423 -0.10732 0.16127 -0.18509 8 3PX -0.00772 -0.00382 0.02877 -0.03040 0.00430 9 3PY 0.00549 0.00686 -0.00816 -0.01438 0.00736 10 3PZ -0.00208 0.01452 0.00537 0.00546 0.04120 11 3 H 1S -0.00707 0.11213 0.08621 -0.11996 0.10771 12 2S -0.04277 0.08583 0.06599 0.16127 -0.03599 13 3PX -0.00772 -0.02301 -0.01769 -0.03040 0.00084 14 3PY -0.00455 -0.01213 0.00355 0.01192 -0.03992 15 3PZ -0.00371 0.00280 -0.01363 0.00973 0.05130 16 4 H 1S 0.00266 0.23302 -0.09627 -0.08510 0.11804 17 2S -1.37722 0.08482 -0.03504 0.07360 -0.60405 18 3PX 0.00061 -0.01024 0.00423 -0.00752 0.04130 19 3PY -0.00069 -0.00435 0.00545 0.00177 0.00881 20 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-0.00001 0.00007 39 3PZ 0.00478 0.00758 0.00001 0.00007 0.00017 40 4XX -0.00074 -0.00269 -0.00001 -0.00002 0.00000 41 4YY 0.00505 0.00653 0.00002 0.00009 -0.00001 42 4ZZ -0.00059 -0.00196 -0.00001 -0.00001 -0.00001 43 4XY 0.00040 0.00016 -0.00001 0.00001 0.00000 44 4XZ 0.00006 0.00002 0.00000 0.00000 0.00000 45 4YZ 0.00175 0.00068 0.00001 0.00002 -0.00003 46 8 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00143 0.00000 0.00000 0.00000 48 2PX -0.00007 -0.00261 0.00000 0.00000 0.00000 49 2PY -0.00002 -0.00068 0.00000 0.00000 0.00000 50 2PZ 0.00000 -0.00010 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 0.00004 -0.00001 0.00000 52 3PX -0.00194 -0.00993 0.00011 0.00002 0.00000 53 3PY -0.00012 -0.00069 0.00000 0.00000 0.00000 54 3PZ -0.00002 -0.00010 0.00000 0.00000 0.00000 55 4XX 0.00002 0.00030 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00011 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00014 0.00000 0.00000 0.00000 58 4XY 0.00004 0.00031 0.00000 0.00000 0.00000 59 4XZ 0.00001 0.00005 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 B 1S 2.04322 32 2S 0.00018 0.18003 33 2PX 0.00000 0.00000 0.12491 34 2PY 0.00000 0.00000 0.00000 0.28483 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.28483 36 3S -0.02515 0.09813 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.01533 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07334 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.07334 40 4XX -0.00149 -0.00393 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00187 0.00218 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 -0.00005 -0.00095 0.00000 0.00000 47 2S -0.00001 0.00050 0.01638 0.00000 0.00000 48 2PX -0.00022 0.00730 0.04455 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00032 51 3S 0.00025 -0.00444 0.04504 0.00000 0.00000 52 3PX -0.00273 0.01609 0.05584 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00134 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00134 55 4XX -0.00005 0.00089 -0.00162 0.00000 0.00000 56 4YY 0.00000 -0.00010 -0.00010 0.00000 0.00000 57 4ZZ 0.00000 -0.00010 -0.00010 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00100 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00100 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.08842 37 3PX 0.00000 0.00549 38 3PY 0.00000 0.00000 0.04948 39 3PZ 0.00000 0.00000 0.00000 0.04948 40 4XX -0.00362 0.00000 0.00000 0.00000 0.00275 41 4YY 0.00291 0.00000 0.00000 0.00000 -0.00037 42 4ZZ 0.00291 0.00000 0.00000 0.00000 -0.00037 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00059 -0.00015 0.00000 0.00000 -0.00014 47 2S -0.00896 0.00188 0.00000 0.00000 0.00361 48 2PX 0.00207 0.00656 0.00000 0.00000 0.00745 49 2PY 0.00000 0.00000 -0.00275 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00275 0.00000 51 3S -0.02820 0.00978 0.00000 0.00000 0.00848 52 3PX 0.00228 0.00778 0.00000 0.00000 0.00915 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00346 0.00000 55 4XX 0.00108 -0.00032 0.00000 0.00000 -0.00032 56 4YY -0.00003 0.00006 0.00000 0.00000 -0.00003 57 4ZZ -0.00003 0.00006 0.00000 0.00000 -0.00003 58 4XY 0.00000 0.00000 0.00052 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00052 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00001 0.00172 43 4XY 0.00000 0.00000 0.00018 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 46 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00015 -0.00015 0.00000 0.00000 0.00000 48 2PX -0.00049 -0.00049 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00061 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00061 0.00000 51 3S -0.00170 -0.00170 0.00000 0.00000 0.00000 52 3PX -0.00334 -0.00334 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00077 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00077 0.00000 55 4XX 0.00003 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.02647 0.39924 48 2PX 0.00000 0.00000 0.60312 49 2PY 0.00000 0.00000 0.00000 0.50009 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.50009 51 3S -0.03325 0.33378 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.20257 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13181 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13181 55 4XX -0.00064 -0.00615 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00065 -0.00515 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48837 52 3PX 0.00000 0.25345 53 3PY 0.00000 0.00000 0.12919 54 3PZ 0.00000 0.00000 0.00000 0.12919 55 4XX -0.00764 0.00000 0.00000 0.00000 0.00051 56 4YY -0.00518 0.00000 0.00000 0.00000 0.00009 57 4ZZ -0.00518 0.00000 0.00000 0.00000 0.00009 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00067 57 4ZZ -0.00002 0.00067 58 4XY 0.00000 0.00000 0.00126 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 Gross orbital populations: 1 1 1 H 1S 0.50809 2 2S 0.16566 3 3PX 0.00657 4 3PY 0.00440 5 3PZ 0.01301 6 2 H 1S 0.50809 7 2S 0.16566 8 3PX 0.00657 9 3PY 0.01210 10 3PZ 0.00531 11 3 H 1S 0.50809 12 2S 0.16566 13 3PX 0.00657 14 3PY 0.00961 15 3PZ 0.00779 16 4 H 1S 0.52254 17 2S 0.58880 18 3PX 0.00090 19 3PY 0.00114 20 3PZ 0.00357 21 5 H 1S 0.52254 22 2S 0.58880 23 3PX 0.00090 24 3PY 0.00261 25 3PZ 0.00210 26 6 H 1S 0.52254 27 2S 0.58880 28 3PX 0.00090 29 3PY 0.00331 30 3PZ 0.00140 31 7 B 1S 1.99158 32 2S 0.51486 33 2PX 0.31550 34 2PY 0.60245 35 2PZ 0.60245 36 3S 0.33487 37 3PX 0.04271 38 3PY 0.25532 39 3PZ 0.25532 40 4XX 0.00905 41 4YY 0.01262 42 4ZZ 0.01262 43 4XY 0.00281 44 4XZ 0.00281 45 4YZ 0.00958 46 8 N 1S 1.99170 47 2S 0.78803 48 2PX 0.92311 49 2PY 0.80885 50 2PZ 0.80885 51 3S 0.84733 52 3PX 0.57275 53 3PY 0.43252 54 3PZ 0.43251 55 4XX -0.01310 56 4YY -0.01099 57 4ZZ -0.01099 58 4XY 0.00812 59 4XZ 0.00812 60 4YZ 0.00459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418942 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418942 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418942 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766686 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 B -0.017554 -0.017554 -0.017554 0.417381 0.417381 0.417381 8 N 0.338532 0.338532 0.338532 -0.027571 -0.027570 -0.027571 7 8 1 H -0.017554 0.338532 2 H -0.017554 0.338532 3 H -0.017554 0.338532 4 H 0.417381 -0.027571 5 H 0.417381 -0.027570 6 H 0.417381 -0.027571 7 B 3.582087 0.182976 8 N 0.182976 6.475565 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 B 0.035456 8 N -0.591426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315393 8 N 0.315393 APT charges: 1 1 H 0.180652 2 H 0.180653 3 H 0.180653 4 H -0.235333 5 H -0.235331 6 H -0.235329 7 B 0.527370 8 N -0.363336 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178623 8 N 0.178623 Electronic spatial extent (au): = 117.9161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5647 Y= 0.0000 Z= 0.0000 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1085 YY= -15.5735 ZZ= -15.5736 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3566 YY= 0.1783 ZZ= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3854 YYY= 0.7386 ZZZ= 1.4097 XYY= -8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1062 YZZ= -0.7386 YYZ= -1.4097 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6759 YYYY= -34.2847 ZZZZ= -34.2847 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.3636 YYYZ= 0.0000 ZZZX= -0.6943 ZZZY= 0.0000 XXYY= -23.5139 XXZZ= -23.5139 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= 0.6943 ZZXY= 0.3636 N-N= 4.044277977152D+01 E-N=-2.729732871826D+02 KE= 8.236808781431D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413398 21.956794 2 O -6.674532 10.799424 3 O -0.947461 1.854210 4 O -0.547908 1.348041 5 O -0.547907 1.348041 6 O -0.503825 1.216793 7 O -0.346828 1.213999 8 O -0.266998 0.723371 9 O -0.266998 0.723371 10 V 0.028158 1.063381 11 V 0.105844 1.055971 12 V 0.105844 1.055970 13 V 0.185774 1.078444 14 V 0.220701 0.666481 15 V 0.220702 0.666482 16 V 0.249686 1.207342 17 V 0.454988 1.389581 18 V 0.454989 1.389581 19 V 0.478579 1.641711 20 V 0.652916 1.724234 21 V 0.652917 1.724235 22 V 0.668596 2.061049 23 V 0.788840 2.227988 24 V 0.801402 2.818145 25 V 0.801403 2.818146 26 V 0.887431 2.303190 27 V 0.956646 2.076351 28 V 0.956646 2.076351 29 V 0.999668 2.325895 30 V 1.184942 2.115845 31 V 1.184942 2.115846 32 V 1.441653 2.589008 33 V 1.549163 2.505882 34 V 1.549164 2.505882 35 V 1.661030 2.852348 36 V 1.761035 2.730435 37 V 1.761036 2.730435 38 V 2.005191 2.906641 39 V 2.086597 2.772374 40 V 2.181078 3.442089 41 V 2.181080 3.442090 42 V 2.270495 3.109656 43 V 2.270496 3.109656 44 V 2.294566 3.615121 45 V 2.443361 3.302164 46 V 2.443362 3.302165 47 V 2.448217 3.174791 48 V 2.692029 3.490749 49 V 2.692029 3.490748 50 V 2.724522 3.722094 51 V 2.906783 3.974478 52 V 2.906784 3.974479 53 V 3.040795 4.391859 54 V 3.163782 5.631193 55 V 3.219121 4.594399 56 V 3.219122 4.594400 57 V 3.402011 5.213058 58 V 3.402012 5.213064 59 V 3.636989 7.739630 60 V 4.113582 9.217073 Total kinetic energy from orbitals= 8.236808781431D+01 Exact polarizability: 22.944 0.000 24.102 0.000 0.000 24.102 Approx polarizability: 26.332 0.000 31.233 0.000 0.000 31.233 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3BH3 Optimisation Storage needed: 11124 in NPA, 14659 in NBO ( 268435056 available) GSVD: LWork= 1560 too small for GESVD, short by 2250 words or 2250 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56152 0.09989 2 H 1 S Ryd( 2S) 0.00110 0.55194 3 H 1 px Ryd( 2p) 0.00031 2.37510 4 H 1 py Ryd( 2p) 0.00023 2.31390 5 H 1 pz Ryd( 2p) 0.00055 2.89914 6 H 2 S Val( 1S) 0.56152 0.09988 7 H 2 S Ryd( 2S) 0.00110 0.55194 8 H 2 px Ryd( 2p) 0.00031 2.37510 9 H 2 py Ryd( 2p) 0.00052 2.83728 10 H 2 pz Ryd( 2p) 0.00026 2.37575 11 H 3 S Val( 1S) 0.56152 0.09989 12 H 3 S Ryd( 2S) 0.00110 0.55194 13 H 3 px Ryd( 2p) 0.00031 2.37510 14 H 3 py Ryd( 2p) 0.00043 2.66837 15 H 3 pz Ryd( 2p) 0.00036 2.54467 16 H 4 S Val( 1S) 1.05825 0.04401 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00008 2.33638 19 H 4 py Ryd( 2p) 0.00002 2.34648 20 H 4 pz Ryd( 2p) 0.00028 2.88947 21 H 5 S Val( 1S) 1.05825 0.04401 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00008 2.33638 24 H 5 py Ryd( 2p) 0.00018 2.67533 25 H 5 pz Ryd( 2p) 0.00012 2.56062 26 H 6 S Val( 1S) 1.05825 0.04401 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00008 2.33638 29 H 6 py Ryd( 2p) 0.00025 2.83211 30 H 6 pz Ryd( 2p) 0.00005 2.40384 31 B 7 S Cor( 1S) 1.99948 -6.58885 32 B 7 S Val( 2S) 0.85080 0.04309 33 B 7 S Ryd( 3S) 0.00019 0.80494 34 B 7 S Ryd( 4S) 0.00001 3.57321 35 B 7 px Val( 2p) 0.40543 0.09585 36 B 7 px Ryd( 3p) 0.00133 0.48330 37 B 7 py Val( 2p) 0.95401 0.11562 38 B 7 py Ryd( 3p) 0.00097 0.44947 39 B 7 pz Val( 2p) 0.95401 0.11562 40 B 7 pz Ryd( 3p) 0.00097 0.44947 41 B 7 dxy Ryd( 3d) 0.00008 1.70370 42 B 7 dxz Ryd( 3d) 0.00008 1.70370 43 B 7 dyz Ryd( 3d) 0.00093 1.98475 44 B 7 dx2y2 Ryd( 3d) 0.00131 1.95048 45 B 7 dz2 Ryd( 3d) 0.00105 1.97333 46 N 8 S Cor( 1S) 1.99973 -14.26080 47 N 8 S Val( 2S) 1.43832 -0.67179 48 N 8 S Ryd( 3S) 0.00104 1.39035 49 N 8 S Ryd( 4S) 0.00000 3.83690 50 N 8 px Val( 2p) 1.62709 -0.30117 51 N 8 px Ryd( 3p) 0.00337 0.79990 52 N 8 py Val( 2p) 1.44429 -0.27994 53 N 8 py Ryd( 3p) 0.00046 0.76245 54 N 8 pz Val( 2p) 1.44429 -0.27994 55 N 8 pz Ryd( 3p) 0.00046 0.76245 56 N 8 dxy Ryd( 3d) 0.00111 2.16256 57 N 8 dxz Ryd( 3d) 0.00111 2.16256 58 N 8 dyz Ryd( 3d) 0.00029 2.38764 59 N 8 dx2y2 Ryd( 3d) 0.00010 2.32274 60 N 8 dz2 Ryd( 3d) 0.00023 2.36601 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43629 0.00000 0.56152 0.00219 0.56371 H 2 0.43629 0.00000 0.56152 0.00219 0.56371 H 3 0.43629 0.00000 0.56152 0.00219 0.56371 H 4 -0.05877 0.00000 1.05825 0.00052 1.05877 H 5 -0.05877 0.00000 1.05825 0.00052 1.05877 H 6 -0.05877 0.00000 1.05825 0.00052 1.05877 B 7 -0.17065 1.99948 3.16425 0.00692 5.17065 N 8 -0.96191 1.99973 5.95399 0.00818 7.96191 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95495 0.04505 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95575 ( 99.684% of 14) ================== ============================ Total Lewis 17.95495 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03583 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04505 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 8 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0048 0.0050 -0.0308 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0046 -0.1307 -0.0023 0.8055 0.0144 0.0032 -0.0196 -0.0036 0.0036 0.0104 2. (1.99648) BD ( 1) H 2 - N 8 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0048 -0.0291 0.0111 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0046 0.7629 0.0136 -0.2896 -0.0052 -0.0186 0.0070 -0.0075 -0.0060 -0.0063 3. (1.99648) BD ( 1) H 3 - N 8 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0048 -0.0242 -0.0197 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.3435 0.0046 0.6322 0.0113 0.5159 0.0092 -0.0154 -0.0125 -0.0111 0.0029 0.0009 4. (1.99084) BD ( 1) H 4 - B 7 ( 53.12%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 -0.0026 0.0160 ( 46.88%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 0.1307 -0.0011 -0.8055 0.0069 0.0006 -0.0039 -0.0080 -0.0016 0.0287 5. (1.99084) BD ( 1) H 5 - B 7 ( 53.12%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 -0.0125 -0.0102 ( 46.88%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 0.6322 -0.0054 0.5160 -0.0044 0.0031 0.0025 0.0248 -0.0161 0.0035 6. (1.99084) BD ( 1) H 6 - B 7 ( 53.12%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 0.0151 -0.0057 ( 46.88%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 -0.7630 0.0065 0.2895 -0.0025 -0.0037 0.0014 -0.0168 -0.0231 -0.0086 7. (1.99380) BD ( 1) B 7 - N 8 ( 18.12%) 0.4257* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3931 -0.0205 0.0003 -0.9175 -0.0262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 -0.0253 ( 81.88%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0012 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9549 -0.2941 0.0067 -0.0410 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0002 0.9871 0.1601 12. (0.00021) RY*( 3) H 1 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.9447 -0.0220 0.1368 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9549 -0.2942 -0.0389 0.0148 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.3549 0.9349 16. (0.00021) RY*( 3) H 2 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.9447 0.1295 -0.0493 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9549 -0.2942 0.0322 0.0263 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0002 -0.6322 0.7748 20. (0.00021) RY*( 3) H 3 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.9447 -0.1075 -0.0875 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 -0.1386 0.0056 -0.0342 23. (0.00001) RY*( 2) H 4 s( 1.93%)p50.86( 98.07%) 24. (0.00001) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 25. (0.00001) RY*( 4) H 4 s( 0.14%)p99.99( 99.86%) 26. (0.00014) RY*( 1) H 5 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 -0.1386 0.0268 0.0219 27. (0.00001) RY*( 2) H 5 s( 1.93%)p50.86( 98.07%) 28. (0.00001) RY*( 3) H 5 s( 0.09%)p99.99( 99.91%) 29. (0.00001) RY*( 4) H 5 s( 0.06%)p99.99( 99.94%) 30. (0.00014) RY*( 1) H 6 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 -0.1386 -0.0324 0.0123 31. (0.00001) RY*( 2) H 6 s( 1.93%)p50.86( 98.07%) 32. (0.00001) RY*( 3) H 6 s( 0.13%)p99.99( 99.87%) 33. (0.00001) RY*( 4) H 6 s( 0.02%)p99.99( 99.98%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.9614 0.0000 0.0000 -0.2438 0.0000 -0.1124 -0.0294 -0.0510 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 -0.2438 -0.0589 0.0562 0.0973 36. (0.00067) RY*( 3) B 7 s( 1.85%)p50.69( 93.54%)d 2.50( 4.62%) 0.0000 0.0148 -0.0568 0.1225 0.0470 -0.9660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1861 -0.1075 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 6.04%)d15.54( 93.96%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.04%)d15.54( 93.96%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 1.61%)d61.16( 98.39%) 42. (0.00000) RY*( 9) B 7 s( 0.56%)p 7.49( 4.23%)d99.99( 95.20%) 43. (0.00000) RY*(10) B 7 s( 0.18%)p13.51( 2.45%)d99.99( 97.37%) 44. (0.00047) RY*( 1) N 8 s( 59.93%)p 0.63( 37.71%)d 0.04( 2.36%) 0.0000 -0.0191 0.7733 -0.0317 -0.0350 -0.6131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1330 0.0768 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0257 0.0560 0.0000 0.0001 0.9734 0.0004 0.1954 0.0511 0.0886 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0257 0.0560 -0.0004 0.9734 0.1023 -0.0977 -0.1692 47. (0.00003) RY*( 4) N 8 s( 38.60%)p 1.59( 61.33%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 49. (0.00000) RY*( 6) N 8 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 52. (0.00000) RY*( 9) N 8 s( 1.38%)p 0.31( 0.43%)d71.08( 98.19%) 53. (0.00000) RY*(10) N 8 s( 0.47%)p 0.32( 0.15%)d99.99( 99.38%) 54. (0.00813) BD*( 1) H 1 - N 8 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0048 0.0050 -0.0308 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0046 -0.1307 -0.0023 0.8055 0.0144 0.0032 -0.0196 -0.0036 0.0036 0.0104 55. (0.00813) BD*( 1) H 2 - N 8 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0048 -0.0291 0.0111 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0046 0.7629 0.0136 -0.2896 -0.0052 -0.0186 0.0070 -0.0075 -0.0060 -0.0063 56. (0.00813) BD*( 1) H 3 - N 8 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0048 -0.0242 -0.0197 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.3435 0.0046 0.6322 0.0113 0.5159 0.0092 -0.0154 -0.0125 -0.0111 0.0029 0.0009 57. (0.00206) BD*( 1) H 4 - B 7 ( 46.88%) 0.6847* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 0.0026 -0.0160 ( 53.12%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2260 -0.0155 -0.1307 0.0011 0.8055 -0.0069 -0.0006 0.0039 0.0080 0.0016 -0.0287 58. (0.00206) BD*( 1) H 5 - B 7 ( 46.88%) 0.6847* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 0.0125 0.0102 ( 53.12%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2260 -0.0155 -0.6322 0.0054 -0.5160 0.0044 -0.0031 -0.0025 -0.0248 0.0161 -0.0035 59. (0.00206) BD*( 1) H 6 - B 7 ( 46.88%) 0.6847* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 -0.0151 0.0057 ( 53.12%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2260 -0.0155 0.7630 -0.0065 -0.2895 0.0025 0.0037 -0.0014 0.0168 0.0231 0.0086 60. (0.00525) BD*( 1) B 7 - N 8 ( 81.88%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3931 -0.0205 0.0003 -0.9175 -0.0262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 -0.0253 ( 18.12%) -0.4257* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0012 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 8 157.1 22.6 -- -- -- 24.4 200.9 1.7 2. BD ( 1) H 2 - N 8 70.7 292.3 -- -- -- 109.1 114.1 1.7 3. BD ( 1) H 3 - N 8 53.8 63.6 -- -- -- 125.7 241.6 1.7 4. BD ( 1) H 4 - B 7 17.2 211.6 -- -- -- 161.1 28.2 2.0 5. BD ( 1) H 5 - B 7 127.7 251.4 -- -- -- 52.7 68.9 2.0 6. BD ( 1) H 6 - B 7 110.1 105.6 -- -- -- 70.1 287.7 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 8 / 35. RY*( 2) B 7 0.51 1.22 0.022 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 7 / 54. BD*( 1) H 1 - N 8 2.15 0.76 0.036 4. BD ( 1) H 4 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 7 / 56. BD*( 1) H 3 - N 8 2.15 0.76 0.036 5. BD ( 1) H 5 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 2.15 0.76 0.036 6. BD ( 1) H 6 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.52 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 8 1.99648 -0.67484 60(g),35(v) 2. BD ( 1) H 2 - N 8 1.99648 -0.67484 60(g) 3. BD ( 1) H 3 - N 8 1.99648 -0.67484 60(g) 4. BD ( 1) H 4 - B 7 1.99084 -0.33984 54(v),60(g) 5. BD ( 1) H 5 - B 7 1.99084 -0.33984 56(v),60(g) 6. BD ( 1) H 6 - B 7 1.99084 -0.33984 55(v),60(g) 7. BD ( 1) B 7 - N 8 1.99380 -0.59806 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) B 7 1.99947 -6.58891 60(g) 9. CR ( 1) N 8 1.99973 -14.26067 36(v),60(g) 10. RY*( 1) H 1 0.00119 0.71997 11. RY*( 2) H 1 0.00022 2.29808 12. RY*( 3) H 1 0.00021 2.15141 13. RY*( 4) H 1 0.00001 2.96048 14. RY*( 1) H 2 0.00119 0.71997 15. RY*( 2) H 2 0.00022 2.29808 16. RY*( 3) H 2 0.00021 2.15141 17. RY*( 4) H 2 0.00001 2.96047 18. RY*( 1) H 3 0.00119 0.71997 19. RY*( 2) H 3 0.00022 2.29808 20. RY*( 3) H 3 0.00021 2.15141 21. RY*( 4) H 3 0.00001 2.96048 22. RY*( 1) H 4 0.00014 0.83242 23. RY*( 2) H 4 0.00001 2.30144 24. RY*( 3) H 4 0.00001 2.34652 25. RY*( 4) H 4 0.00001 2.89186 26. RY*( 1) H 5 0.00014 0.83242 27. RY*( 2) H 5 0.00001 2.30144 28. RY*( 3) H 5 0.00001 2.67693 29. RY*( 4) H 5 0.00001 2.56146 30. RY*( 1) H 6 0.00014 0.83242 31. RY*( 2) H 6 0.00001 2.30144 32. RY*( 3) H 6 0.00001 2.83430 33. RY*( 4) H 6 0.00001 2.40408 34. RY*( 1) B 7 0.00100 0.54830 35. RY*( 2) B 7 0.00100 0.54830 36. RY*( 3) B 7 0.00067 0.60747 37. RY*( 4) B 7 0.00002 0.82437 38. RY*( 5) B 7 0.00000 3.51439 39. RY*( 6) B 7 0.00000 1.63829 40. RY*( 7) B 7 0.00000 1.63829 41. RY*( 8) B 7 0.00000 1.94509 42. RY*( 9) B 7 0.00000 1.86251 43. RY*( 10) B 7 0.00000 1.91857 44. RY*( 1) N 8 0.00047 1.25797 45. RY*( 2) N 8 0.00032 2.28900 46. RY*( 3) N 8 0.00032 2.28900 47. RY*( 4) N 8 0.00003 0.95467 48. RY*( 5) N 8 0.00000 0.76435 49. RY*( 6) N 8 0.00000 3.82334 50. RY*( 7) N 8 0.00000 0.76434 51. RY*( 8) N 8 0.00000 2.25316 52. RY*( 9) N 8 0.00000 2.28754 53. RY*( 10) N 8 0.00000 2.26490 54. BD*( 1) H 1 - N 8 0.00813 0.41822 55. BD*( 1) H 2 - N 8 0.00813 0.41822 56. BD*( 1) H 3 - N 8 0.00813 0.41822 57. BD*( 1) H 4 - B 7 0.00206 0.48722 58. BD*( 1) H 5 - B 7 0.00206 0.48722 59. BD*( 1) H 6 - B 7 0.00206 0.48722 60. BD*( 1) B 7 - N 8 0.00525 0.26781 ------------------------------- Total Lewis 17.95495 ( 99.7497%) Valence non-Lewis 0.03583 ( 0.1991%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.0461 -2.8839 -0.0019 -0.0009 -0.0005 0.6099 Low frequencies --- 263.3824 632.9842 638.4292 Diagonal vibrational polarizability: 5.0234951 2.5456803 2.5457031 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 263.3824 632.9842 638.4292 Red. masses -- 1.0078 5.0019 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0087 3.5477 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.44 0.07 -0.36 0.00 0.00 -0.24 0.20 -0.04 2 1 0.00 -0.16 -0.42 -0.36 0.00 0.00 0.58 0.17 -0.04 3 1 0.00 -0.28 0.35 -0.36 0.00 0.00 -0.34 0.19 -0.07 4 1 0.00 0.36 0.06 0.29 0.01 -0.03 -0.19 0.15 -0.02 5 1 0.00 -0.23 0.28 0.29 0.03 0.02 -0.27 0.13 -0.06 6 1 0.00 -0.13 -0.34 0.29 -0.03 0.01 0.46 0.11 -0.02 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.03 0.01 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.05 0.01 4 5 6 A A A Frequencies -- 638.4517 1069.1621 1069.1638 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5468 40.5101 40.5084 Atom AN X Y Z X Y Z X Y Z 1 1 0.54 0.06 0.17 0.24 0.10 0.05 0.38 -0.08 0.05 2 1 -0.06 0.06 0.20 0.21 0.07 0.10 -0.40 -0.04 0.08 3 1 -0.48 0.03 0.19 -0.45 0.05 0.05 0.02 -0.08 0.10 4 1 0.42 0.05 0.11 -0.34 -0.14 -0.04 -0.53 0.10 -0.02 5 1 -0.37 0.01 0.13 0.63 -0.03 -0.03 -0.03 0.11 -0.13 6 1 -0.05 0.04 0.15 -0.29 -0.07 -0.13 0.56 0.00 -0.08 7 5 0.00 -0.01 -0.03 0.00 0.10 0.09 0.00 -0.09 0.10 8 7 0.00 -0.01 -0.05 0.00 -0.08 -0.07 0.00 0.07 -0.08 7 8 9 A A A Frequencies -- 1196.1922 1203.5372 1203.5471 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9706 3.4671 3.4691 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 2 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 3 1 -0.02 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.00 4 1 0.55 -0.03 0.17 -0.28 -0.11 -0.15 -0.05 0.73 0.09 5 1 0.55 -0.13 -0.11 0.09 -0.48 0.52 0.27 0.06 -0.27 6 1 0.55 0.16 -0.06 0.18 0.28 0.50 -0.21 0.08 0.49 7 5 -0.11 0.00 0.00 0.00 0.02 -0.07 0.00 -0.07 -0.02 8 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1328.8170 1676.0284 1676.0426 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7470 IR Inten -- 113.6119 27.5661 27.5657 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 -0.03 0.21 -0.28 -0.04 -0.16 -0.02 0.74 0.11 2 1 0.53 0.20 -0.08 0.16 0.30 0.54 -0.23 0.04 0.44 3 1 0.53 -0.16 -0.13 0.12 -0.48 0.48 0.26 0.10 -0.33 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 6 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.01 7 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 7 -0.11 0.00 0.00 0.00 0.01 -0.06 0.00 -0.06 -0.01 13 14 15 A A A Frequencies -- 2471.9781 2532.0713 2532.0767 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.2053 231.2468 231.2520 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 3 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 4 1 -0.15 -0.09 0.55 0.09 0.04 -0.31 -0.20 -0.12 0.71 5 1 -0.15 -0.43 -0.35 0.13 0.35 0.30 0.17 0.49 0.39 6 1 -0.15 0.52 -0.20 -0.21 0.73 -0.28 0.02 -0.09 0.02 7 5 0.04 0.00 0.00 0.00 -0.10 0.03 0.00 -0.03 -0.10 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3464.0723 3581.1090 3581.1258 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2610 8.2517 8.2519 IR Inten -- 2.5111 27.9552 27.9555 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.09 0.54 0.15 0.05 -0.41 -0.24 -0.11 0.63 2 1 -0.18 0.51 -0.19 -0.28 0.71 -0.27 -0.01 0.03 -0.03 3 1 -0.18 -0.42 -0.35 0.13 0.26 0.23 0.25 0.53 0.42 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.04 0.00 0.00 0.00 -0.07 0.03 0.00 -0.03 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55634 103.08717 103.08718 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52715 0.84020 0.84020 Rotational constants (GHZ): 73.49390 17.50694 17.50694 Zero-point vibrational energy 183974.7 (Joules/Mol) 43.97101 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.95 910.72 918.56 918.59 1538.29 (Kelvin) 1538.29 1721.05 1731.62 1731.64 1911.87 2411.43 2411.45 3556.63 3643.09 3643.09 4984.03 5152.42 5152.44 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046571 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.014 59.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.379013D-21 -21.421346 -49.324471 Total V=0 0.645108D+11 10.809632 24.890099 Vib (Bot) 0.963342D-32 -32.016220 -73.720070 Vib (Bot) 1 0.736217D+00 -0.132994 -0.306230 Vib (V=0) 0.163968D+01 0.214758 0.494500 Vib (V=0) 1 0.138995D+01 0.143000 0.329270 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680365D+07 6.832742 15.732970 Rotational 0.578272D+04 3.762132 8.662629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001057 0.000001208 0.000000187 2 1 0.000001217 0.000000039 0.000000281 3 1 0.000000914 -0.000000489 0.000000496 4 1 -0.000000548 0.000000155 0.000000053 5 1 -0.000000545 -0.000000105 0.000000077 6 1 -0.000000479 -0.000000009 -0.000000550 7 5 0.000001826 -0.000000244 0.000000707 8 7 -0.000003442 -0.000000555 -0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003442 RMS 0.000001006 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001309 RMS 0.000000635 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00172 0.03562 0.03562 0.04219 0.04220 Eigenvalues --- 0.08084 0.09028 0.09029 0.10269 0.15520 Eigenvalues --- 0.15520 0.19063 0.22180 0.22181 0.23118 Eigenvalues --- 0.44955 0.44956 0.45020 Angle between quadratic step and forces= 72.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15150 0.00000 0.00000 0.00001 0.00001 3.15151 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00001 0.00001 1.98748 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82558 0.00000 0.00000 -0.00001 -0.00001 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88278 0.00000 0.00000 0.00001 0.00001 1.88279 A8 1.88278 0.00000 0.00000 0.00001 0.00001 1.88279 A9 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93771 A10 1.88278 0.00000 0.00000 0.00001 0.00001 1.88279 A11 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A12 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 D1 -3.14153 0.00000 0.00000 -0.00004 -0.00004 -3.14157 D2 -1.04714 0.00000 0.00000 -0.00004 -0.00004 -1.04717 D3 1.04726 0.00000 0.00000 -0.00004 -0.00004 1.04722 D4 -1.04713 0.00000 0.00000 -0.00004 -0.00004 -1.04717 D5 1.04726 0.00000 0.00000 -0.00004 -0.00004 1.04722 D6 -3.14153 0.00000 0.00000 -0.00004 -0.00004 -3.14157 D7 1.04726 0.00000 0.00000 -0.00004 -0.00004 1.04722 D8 -3.14153 0.00000 0.00000 -0.00004 -0.00004 -3.14157 D9 -1.04714 0.00000 0.00000 -0.00004 -0.00004 -1.04718 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000043 0.000060 YES RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-6.277378D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,7) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(4,7,5) 113.8736 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.8736 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5977 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.8736 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5978 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.5977 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.8752 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8752 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0237 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8752 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.0235 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0236 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -179.9964 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -59.9964 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0035 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -59.9964 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0036 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) -179.9965 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0037 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -179.9964 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -59.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.218931D+01 0.556467D+01 0.185618D+02 x -0.218931D+01 -0.556467D+01 -0.185618D+02 y -0.117155D-03 -0.297779D-03 -0.993282D-03 z -0.180702D-04 -0.459299D-04 -0.153206D-03 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.237159D+02 0.351433D+01 0.391022D+01 aniso 0.115778D+01 0.171566D+00 0.190893D+00 xx 0.229440D+02 0.339995D+01 0.378296D+01 yx -0.841927D-04 -0.124761D-04 -0.138815D-04 yy 0.241018D+02 0.357152D+01 0.397385D+01 zx -0.689529D-04 -0.102178D-04 -0.113688D-04 zy 0.125424D-04 0.185860D-05 0.206797D-05 zz 0.241018D+02 0.357152D+01 0.397385D+01 ---------------------------------------------------------------------- Dipole orientation: 1 -1.66069895 -2.82828473 -6.74630512 1 -3.21622093 -5.52322875 -6.74630741 1 -0.10456812 -5.52287708 -6.74630714 1 -1.66038641 -6.83713337 -11.16444776 1 -3.57649290 -3.51872492 -11.16445156 1 0.25538708 -3.51853191 -11.16445273 5 -1.66049763 -4.62479583 -10.58827348 7 -1.66049473 -4.62479571 -7.43677284 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.218931D+01 0.556467D+01 0.185618D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.218931D+01 0.556467D+01 0.185618D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.237159D+02 0.351433D+01 0.391022D+01 aniso 0.115778D+01 0.171566D+00 0.190893D+00 xx 0.241018D+02 0.357152D+01 0.397385D+01 yx 0.125455D-04 0.185905D-05 0.206847D-05 yy 0.241018D+02 0.357152D+01 0.397385D+01 zx 0.593949D-04 0.880142D-05 0.979290D-05 zy 0.222397D-04 0.329558D-05 0.366683D-05 zz 0.229440D+02 0.339995D+01 0.378296D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1|1|UNPC-LB-119-03-S|Freq|RB3LYP|6-31G(d,p)|B1H6N1|CASEYCAME|06-May-20 26|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p ) Freq||NH3BH3 Optimisation||0,1|H,3.5700782626,-1.4964257564,-0.87885 46632|H,3.5701625808,-2.9224846605,-1.7020777586|H,3.5701488445,-2.922 3866791,-0.0554619933|H,5.9081721823,-3.6176919877,-0.8787834929|H,5.9 080885852,-1.8616116052,-1.8926494138|H,5.9080724698,-1.8616179794,0.1 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000024,-0.00000071,0.00000344,0.00000055,0.00000125|||@ The archive entry for this job was punched. CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 9.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed May 06 14:22:16 2026.