Entering Link 1 = C:\G16W\l1.exe PID= 12356. 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 13-May-2026 ****************************************** %mem=2GB %chk=C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -6.97368 -0.07895 0. H -6.64036 -1.02176 0. H -6.64034 0.39245 0.8165 H -6.64034 0.39245 -0.8165 B -9.9857 3.01297 -1.14631 H -8.8057 3.01297 -1.14631 H -10.5757 4.03488 -1.14631 H -10.5757 1.99106 -1.14631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! R4 R(1,5) 4.4661 estimate D2E/DX2 ! ! R5 R(5,6) 1.18 estimate D2E/DX2 ! ! R6 R(5,7) 1.18 estimate D2E/DX2 ! ! R7 R(5,8) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 151.3436 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! A5 A(3,1,5) 96.2014 estimate D2E/DX2 ! ! A6 A(4,1,5) 71.8737 estimate D2E/DX2 ! ! A7 A(1,5,6) 47.5913 estimate D2E/DX2 ! ! A8 A(1,5,7) 159.5146 estimate D2E/DX2 ! ! A9 A(1,5,8) 74.7906 estimate D2E/DX2 ! ! A10 A(6,5,7) 120.0 estimate D2E/DX2 ! ! A11 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A12 A(7,5,8) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -136.8877 estimate D2E/DX2 ! ! D2 D(2,1,5,7) 163.7712 estimate D2E/DX2 ! ! D3 D(2,1,5,8) 24.9339 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 69.2145 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 9.8735 estimate D2E/DX2 ! ! D6 D(3,1,5,8) -128.9639 estimate D2E/DX2 ! ! D7 D(4,1,5,6) -39.2812 estimate D2E/DX2 ! ! D8 D(4,1,5,7) -98.6222 estimate D2E/DX2 ! ! D9 D(4,1,5,8) 122.5404 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 7 0 -6.973684 -0.078947 0.000000 2 1 0 -6.640362 -1.021760 0.000000 3 1 0 -6.640345 0.392453 0.816497 4 1 0 -6.640345 0.392453 -0.816497 5 5 0 -9.985698 3.012969 -1.146310 6 1 0 -8.805698 3.012969 -1.146310 7 1 0 -10.575698 4.034879 -1.146310 8 1 0 -10.575698 1.991059 -1.146310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 0.000000 5 B 4.466117 5.365104 4.680930 4.262308 0.000000 6 H 3.772301 4.720355 3.925363 3.415353 1.180000 7 H 5.586779 6.509263 5.710244 5.372435 1.180000 8 H 4.309694 5.087040 4.679226 4.260437 1.180000 6 7 8 6 H 0.000000 7 H 2.043820 0.000000 8 H 2.043820 2.043820 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 7 0 1.946836 0.056440 -0.031257 2 1 0 2.821965 0.504351 0.151841 3 1 0 2.053961 -0.587327 -0.788943 4 1 0 1.647537 -0.436856 0.785491 5 5 0 -2.518915 0.015594 0.008802 6 1 0 -1.713039 -0.797617 0.294550 7 1 0 -3.623662 -0.312273 -0.245043 8 1 0 -2.220043 1.156671 -0.023102 --------------------------------------------------------------------- Rotational constants (GHZ): 116.0615321 3.1495296 3.1205634 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 28.9348364129 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= 2.17D-02 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) = -83.1717899699 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0087 ********************************************************************** 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 -- -14.29675 -6.76084 -0.84342 -0.50767 -0.45846 Alpha occ. eigenvalues -- -0.45823 -0.34578 -0.34471 -0.24261 Alpha virt. eigenvalues -- -0.05902 0.08432 0.16808 0.17700 0.18465 Alpha virt. eigenvalues -- 0.18965 0.19643 0.38554 0.38701 0.45127 Alpha virt. eigenvalues -- 0.47662 0.68495 0.68831 0.72286 0.87118 Alpha virt. eigenvalues -- 0.88421 0.88816 0.91711 0.92325 0.94094 Alpha virt. eigenvalues -- 1.11660 1.17736 1.17769 1.43245 1.43284 Alpha virt. eigenvalues -- 1.59298 1.64055 1.64218 1.90110 2.01297 Alpha virt. eigenvalues -- 2.08419 2.22067 2.22293 2.22624 2.41060 Alpha virt. eigenvalues -- 2.41203 2.42749 2.42803 2.58054 2.58110 Alpha virt. eigenvalues -- 2.72916 3.01170 3.01179 3.03658 3.26900 Alpha virt. eigenvalues -- 3.27959 3.28305 3.44105 3.44195 3.45927 Alpha virt. eigenvalues -- 3.94460 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.29675 -6.76084 -0.84342 -0.50767 -0.45846 1 1 N 1S 0.99270 0.00000 -0.20211 0.00038 -0.00001 2 2S 0.03471 0.00001 0.41627 -0.00089 0.00004 3 2PX 0.00089 0.00002 0.06526 -0.00611 0.18518 4 2PY -0.00090 -0.00001 -0.06565 -0.00324 0.29840 5 2PZ 0.00031 0.00000 0.02294 0.00235 0.32702 6 3S 0.00407 -0.00005 0.41077 -0.00267 -0.00006 7 3PX -0.00016 -0.00011 0.02863 -0.00531 0.08745 8 3PY 0.00016 0.00000 -0.02864 -0.00094 0.14092 9 3PZ -0.00006 -0.00001 0.01005 0.00026 0.15448 10 4XX -0.00810 -0.00003 -0.00990 -0.00043 0.01879 11 4YY -0.00810 -0.00001 -0.00995 0.00004 -0.01564 12 4ZZ -0.00801 -0.00001 -0.00768 0.00007 -0.00311 13 4XY 0.00011 -0.00001 0.00295 -0.00005 0.01113 14 4XZ -0.00004 -0.00001 -0.00103 -0.00013 0.01270 15 4YZ 0.00004 -0.00001 0.00106 -0.00023 -0.01486 16 2 H 1S 0.00012 0.00004 0.14920 -0.00384 0.22401 17 2S -0.00047 0.00006 0.02000 -0.00154 0.15733 18 3PX 0.00019 -0.00001 -0.01590 0.00006 -0.00949 19 3PY 0.00013 -0.00001 -0.01037 -0.00001 -0.00025 20 3PZ 0.00004 0.00000 -0.00312 0.00011 0.00587 21 3 H 1S 0.00012 0.00000 0.14922 -0.00057 -0.26458 22 2S -0.00047 0.00002 0.02009 0.00081 -0.18585 23 3PX 0.00000 0.00001 -0.00066 -0.00008 0.00649 24 3PY -0.00013 0.00000 0.01130 -0.00009 -0.00436 25 3PZ -0.00019 0.00001 0.01555 0.00009 -0.00681 26 4 H 1S 0.00012 -0.00002 0.14902 0.00307 0.04054 27 2S -0.00047 0.00002 0.01971 0.00513 0.02860 28 3PX -0.00010 0.00001 0.00742 -0.00010 0.00605 29 3PY -0.00010 0.00000 0.00830 0.00005 0.00948 30 3PZ 0.00019 0.00000 -0.01567 -0.00020 0.00630 31 5 B 1S 0.00000 0.99262 -0.00011 -0.20008 -0.00154 32 2S 0.00001 0.05488 0.00002 0.33258 0.00291 33 2PX 0.00002 -0.00002 -0.00030 -0.00189 -0.00074 34 2PY 0.00000 -0.00004 -0.00005 -0.00208 0.00051 35 2PZ 0.00000 0.00000 0.00001 0.00007 -0.00045 36 3S -0.00001 -0.01712 -0.00110 0.27547 0.00416 37 3PX -0.00007 0.00000 0.00157 -0.00477 -0.00199 38 3PY -0.00003 0.00001 0.00131 -0.00140 -0.00218 39 3PZ -0.00001 0.00000 0.00001 0.00007 0.00098 40 4XX 0.00001 -0.00989 -0.00017 0.00734 0.00029 41 4YY 0.00000 -0.00988 -0.00001 0.00840 0.00012 42 4ZZ 0.00000 -0.01021 -0.00003 -0.01168 -0.00004 43 4XY 0.00000 0.00001 0.00001 0.00055 0.00000 44 4XZ 0.00000 0.00010 -0.00006 0.00622 0.00015 45 4YZ 0.00000 -0.00004 0.00000 -0.00221 -0.00002 46 6 H 1S 0.00001 -0.00066 -0.00012 0.16388 0.00071 47 2S 0.00001 0.00311 0.00189 0.11548 -0.00446 48 3PX 0.00000 -0.00026 -0.00007 -0.00716 0.00004 49 3PY 0.00000 0.00026 0.00006 0.00707 -0.00009 50 3PZ 0.00000 -0.00009 -0.00003 -0.00247 0.00005 51 7 H 1S 0.00000 -0.00067 0.00000 0.16540 0.00202 52 2S -0.00006 0.00311 0.00170 0.11255 -0.00028 53 3PX 0.00000 0.00035 0.00006 0.00974 0.00003 54 3PY 0.00000 0.00010 0.00000 0.00286 0.00005 55 3PZ 0.00000 0.00008 0.00002 0.00225 -0.00001 56 8 H 1S 0.00000 -0.00065 0.00000 0.16162 0.00153 57 2S 0.00003 0.00312 -0.00059 0.11146 0.00258 58 3PX 0.00000 -0.00010 -0.00003 -0.00273 -0.00003 59 3PY 0.00000 -0.00038 0.00000 -0.00995 -0.00010 60 3PZ 0.00000 0.00001 0.00000 0.00030 -0.00002 6 7 8 9 10 O O O O V Eigenvalues -- -0.45823 -0.34578 -0.34471 -0.24261 -0.05902 1 1 N 1S -0.00016 0.00042 -0.00036 -0.06600 -0.00157 2 2S 0.00024 -0.00036 0.00051 0.14006 0.00358 3 2PX -0.29748 0.00225 -0.00195 -0.38577 -0.00457 4 2PY -0.17861 0.01044 0.00071 0.38937 0.00193 5 2PZ 0.33161 -0.00550 -0.00036 -0.13672 -0.00350 6 3S 0.00121 -0.00859 0.00200 0.30219 0.01441 7 3PX -0.14047 -0.00535 -0.00249 -0.32376 0.00637 8 3PY -0.08468 0.00751 0.00159 0.32677 0.00303 9 3PZ 0.15721 -0.00647 -0.00018 -0.11489 -0.00449 10 4XX -0.01928 0.00053 -0.00030 -0.01367 0.00007 11 4YY 0.00649 -0.00036 -0.00021 -0.01392 0.00017 12 4ZZ 0.01268 -0.00031 -0.00013 0.00122 0.00016 13 4XY 0.00128 0.00018 -0.00002 0.01978 0.00024 14 4XZ -0.00147 0.00000 -0.00005 -0.00691 -0.00011 15 4YZ -0.02288 0.00046 -0.00003 0.00696 0.00039 16 2 H 1S -0.17608 0.00477 -0.00067 -0.05603 -0.00313 17 2S -0.12374 0.00657 -0.00022 -0.05687 -0.01185 18 3PX 0.00335 -0.00030 -0.00006 -0.00848 0.00021 19 3PY 0.00171 -0.00002 -0.00004 0.01422 0.00041 20 3PZ 0.01126 -0.00020 -0.00002 -0.00354 0.00002 21 3 H 1S -0.10581 -0.00171 0.00011 -0.05617 0.00160 22 2S -0.07436 0.00193 -0.00018 -0.05685 -0.01300 23 3PX -0.00744 0.00021 -0.00001 -0.01175 -0.00031 24 3PY -0.00977 0.00023 0.00004 0.00957 -0.00004 25 3PZ 0.00270 -0.00015 0.00004 -0.00755 -0.00023 26 4 H 1S 0.28200 -0.00637 -0.00006 -0.05585 0.00028 27 2S 0.19668 0.00697 -0.00052 -0.05691 0.00325 28 3PX -0.00076 -0.00017 0.00009 -0.01348 -0.00030 29 3PY 0.00513 0.00020 0.00004 0.01019 0.00021 30 3PZ -0.00849 -0.00001 -0.00003 -0.00083 -0.00028 31 5 B 1S 0.00376 -0.00065 -0.00191 0.00159 0.00004 32 2S -0.00671 0.00191 0.00389 -0.00657 -0.00258 33 2PX 0.00235 0.37385 0.13730 -0.01318 -0.12109 34 2PY -0.00122 -0.13140 0.38892 -0.00062 0.04408 35 2PZ 0.00067 0.10936 -0.00149 -0.00374 0.46538 36 3S -0.00986 -0.00015 0.00617 -0.00885 0.00699 37 3PX 0.00444 0.10904 0.03853 0.02898 -0.14911 38 3PY 0.00385 -0.04253 0.12253 0.01346 0.05800 39 3PZ 0.00062 0.03309 -0.00106 -0.00006 0.59511 40 4XX -0.00053 -0.00927 -0.01896 -0.00126 -0.00003 41 4YY -0.00022 0.00873 0.02064 -0.00053 -0.00033 42 4ZZ 0.00014 0.00058 -0.00149 -0.00038 -0.00004 43 4XY -0.00012 -0.02291 0.00999 0.00016 0.00004 44 4XZ -0.00023 -0.00044 -0.00654 -0.00041 -0.00050 45 4YZ 0.00001 -0.00690 0.00044 0.00006 -0.00031 46 6 H 1S -0.00107 0.25543 -0.11748 -0.00764 -0.00096 47 2S 0.00717 0.26601 -0.11989 -0.00202 -0.00430 48 3PX 0.00011 -0.00371 0.00621 -0.00024 -0.00358 49 3PY 0.00012 0.00706 0.00157 -0.00012 0.00129 50 3PZ -0.00002 -0.00152 0.00140 -0.00010 0.01390 51 7 H 1S -0.00501 -0.23003 -0.15987 0.00468 0.00016 52 2S 0.00058 -0.24320 -0.16933 0.03367 0.00170 53 3PX -0.00010 -0.00573 -0.00577 0.00072 -0.00354 54 3PY -0.00010 -0.00520 0.00334 0.00022 0.00135 55 3PZ -0.00002 -0.00100 -0.00182 0.00018 0.01395 56 8 H 1S -0.00362 -0.02328 0.28133 -0.00396 -0.00110 57 2S -0.00419 -0.02166 0.28484 -0.01175 -0.00409 58 3PX 0.00006 0.00575 -0.00197 -0.00034 -0.00356 59 3PY 0.00019 -0.00076 -0.00841 0.00021 0.00134 60 3PZ 0.00000 0.00154 0.00043 -0.00010 0.01373 11 12 13 14 15 V V V V V Eigenvalues -- 0.08432 0.16808 0.17700 0.18465 0.18965 1 1 N 1S -0.12963 0.01420 -0.00015 0.00364 -0.00251 2 2S 0.17195 -0.02070 -0.00040 -0.00612 -0.00643 3 2PX 0.10308 -0.19170 -0.20870 0.05922 0.05743 4 2PY -0.11177 -0.05162 -0.28151 0.03866 0.00661 5 2PZ 0.04254 0.25542 -0.20461 -0.10176 -0.00816 6 3S 1.84482 -0.20336 0.00400 -0.04897 0.06544 7 3PX 0.27241 -0.42285 -0.53974 0.17370 0.06684 8 3PY -0.27497 -0.12723 -0.71981 0.09136 0.05131 9 3PZ 0.10819 0.67218 -0.52480 -0.25636 -0.02466 10 4XX -0.03751 -0.00379 -0.00648 0.00426 -0.00181 11 4YY -0.03692 0.00863 0.01367 -0.00082 -0.00627 12 4ZZ -0.03872 0.00979 -0.00801 0.00075 -0.00525 13 4XY -0.00248 0.00399 0.00120 -0.00074 -0.00221 14 4XZ 0.00100 0.00747 -0.00668 -0.00338 -0.00006 15 4YZ -0.00119 -0.00543 0.00082 0.00126 -0.00030 16 2 H 1S -0.05504 0.02120 0.08302 -0.01525 -0.00273 17 2S -0.91422 0.63791 1.53152 -0.22267 -0.17544 18 3PX -0.00704 0.00154 0.00353 0.00068 -0.00101 19 3PY -0.00434 0.00153 -0.00356 0.00104 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populations: 1 1 1 N 1S 1.99184 2 2S 0.77794 3 2PX 0.87047 4 2PY 0.87310 5 2PZ 0.77820 6 3S 0.87389 7 3PX 0.58698 8 3PY 0.59048 9 3PZ 0.41434 10 4XX -0.01291 11 4YY -0.01750 12 4ZZ -0.00939 13 4XY 0.00266 14 4XZ 0.00153 15 4YZ 0.01043 16 2 H 1S 0.52263 17 2S 0.20803 18 3PX 0.01200 19 3PY 0.00855 20 3PZ 0.00493 21 3 H 1S 0.52267 22 2S 0.20813 23 3PX 0.00626 24 3PY 0.00922 25 3PZ 0.01001 26 4 H 1S 0.52235 27 2S 0.20663 28 3PX 0.00740 29 3PY 0.00787 30 3PZ 0.01020 31 5 B 1S 1.99152 32 2S 0.59517 33 2PX 0.63730 34 2PY 0.67670 35 2PZ 0.04818 36 3S 0.50454 37 3PX 0.19034 38 3PY 0.21920 39 3PZ 0.01496 40 4XX 0.01264 41 4YY 0.01534 42 4ZZ -0.01549 43 4XY 0.01028 44 4XZ 0.00141 45 4YZ 0.00088 46 6 H 1S 0.52920 47 2S 0.50120 48 3PX 0.00299 49 3PY 0.00301 50 3PZ 0.00030 51 7 H 1S 0.52917 52 2S 0.50115 53 3PX 0.00456 54 3PY 0.00149 55 3PZ 0.00027 56 8 H 1S 0.52845 57 2S 0.48993 58 3PX 0.00140 59 3PY 0.00486 60 3PZ 0.00009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.677529 0.350918 0.351306 0.351398 0.000914 0.000076 2 H 0.350918 0.469097 -0.032077 -0.031785 -0.000008 0.000001 3 H 0.351306 -0.032077 0.469002 -0.031939 -0.000028 0.000027 4 H 0.351398 -0.031785 -0.031939 0.466462 0.000011 0.000296 5 B 0.000914 -0.000008 -0.000028 0.000011 3.666433 0.412522 6 H 0.000076 0.000001 0.000027 0.000296 0.412522 0.675325 7 H 0.000004 0.000000 0.000000 -0.000001 0.407784 -0.027581 8 H -0.000077 0.000001 0.000002 0.000002 0.415342 -0.023959 7 8 1 N 0.000004 -0.000077 2 H 0.000000 0.000001 3 H 0.000000 0.000002 4 H -0.000001 0.000002 5 B 0.407784 0.415342 6 H -0.027581 -0.023959 7 H 0.683461 -0.027024 8 H -0.027024 0.660444 Mulliken charges: 1 1 N -0.732068 2 H 0.243853 3 H 0.243708 4 H 0.245556 5 B 0.097030 6 H -0.036706 7 H -0.036642 8 H -0.024731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.001049 5 B -0.001049 Electronic spatial extent (au): = 382.3187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1860 Y= -1.0866 Z= 0.3946 Tot= 1.6562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8751 YY= -16.2547 ZZ= -13.2321 XY= -1.1163 XZ= -0.1428 YZ= 0.6575 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9122 YY= -2.4674 ZZ= 0.5552 XY= -1.1163 XZ= -0.1428 YZ= 0.6575 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 39.0095 YYY= -0.9726 ZZZ= 0.2415 XYY= 8.5080 XXY= 1.0908 XXZ= 2.5543 XZZ= 5.4829 YZZ= -1.0839 YYZ= -0.0019 XYZ= 0.6980 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -500.7677 YYYY= -31.7031 ZZZZ= -17.1902 XXXY= 7.2677 XXXZ= -10.0878 YYYX= -1.2094 YYYZ= 0.7081 ZZZX= -0.8751 ZZZY= 0.7270 XXYY= -95.0799 XXZZ= -78.1708 YYZZ= -8.0205 XXYZ= 4.3370 YYXZ= -0.2821 ZZXY= -1.7983 N-N= 2.893483641295D+01 E-N=-2.504578272720D+02 KE= 8.245766088499D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.296750 21.959025 2 O -6.760835 10.796427 3 O -0.843420 1.829566 4 O -0.507668 0.911672 5 O -0.458457 1.323074 6 O -0.458235 1.323388 7 O -0.345783 0.734679 8 O -0.344710 0.735196 9 O -0.242609 1.615804 10 V -0.059018 0.639412 11 V 0.084321 1.003018 12 V 0.168083 0.939694 13 V 0.176999 1.021595 14 V 0.184645 0.857838 15 V 0.189648 0.651512 16 V 0.196433 0.812039 17 V 0.385541 1.278062 18 V 0.387013 1.281478 19 V 0.451269 1.576427 20 V 0.476620 1.100712 21 V 0.684950 1.660014 22 V 0.688308 1.695878 23 V 0.722858 2.667967 24 V 0.871176 2.509100 25 V 0.884212 2.809668 26 V 0.888162 2.894604 27 V 0.917108 2.120940 28 V 0.923254 2.143640 29 V 0.940944 2.256841 30 V 1.116599 2.080397 31 V 1.177365 1.999722 32 V 1.177690 1.999730 33 V 1.432454 2.431239 34 V 1.432837 2.431535 35 V 1.592976 2.569827 36 V 1.640555 2.684957 37 V 1.642185 2.685415 38 V 1.901101 2.947736 39 V 2.012972 2.770400 40 V 2.084194 2.915851 41 V 2.220667 3.219885 42 V 2.222930 3.172726 43 V 2.226242 3.072082 44 V 2.410597 3.200497 45 V 2.412032 3.200431 46 V 2.427487 3.475939 47 V 2.428034 3.477745 48 V 2.580545 3.422743 49 V 2.581095 3.422620 50 V 2.729159 3.660203 51 V 3.011700 3.993893 52 V 3.011788 3.994477 53 V 3.036578 4.274396 54 V 3.268996 5.748428 55 V 3.279592 4.607579 56 V 3.283050 4.834225 57 V 3.441052 5.506471 58 V 3.441946 5.492842 59 V 3.459272 7.489903 60 V 3.944601 8.677202 Total kinetic energy from orbitals= 8.245766088499D+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: Title Card Required 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 N 1 S Cor( 1S) 1.99981 -14.15864 2 N 1 S Val( 2S) 1.48999 -0.55541 3 N 1 S Ryd( 3S) 0.00035 1.18934 4 N 1 S Ryd( 4S) 0.00000 3.74548 5 N 1 px Val( 2p) 1.60905 -0.18179 6 N 1 px Ryd( 3p) 0.00372 0.76054 7 N 1 py Val( 2p) 1.61324 -0.18237 8 N 1 py Ryd( 3p) 0.00369 0.75516 9 N 1 pz Val( 2p) 1.40601 -0.15884 10 N 1 pz Ryd( 3p) 0.00204 0.77584 11 N 1 dxy Ryd( 3d) 0.00125 2.27441 12 N 1 dxz Ryd( 3d) 0.00047 2.18557 13 N 1 dyz Ryd( 3d) 0.00121 2.62257 14 N 1 dx2y2 Ryd( 3d) 0.00116 2.20755 15 N 1 dz2 Ryd( 3d) 0.00051 2.33553 16 H 2 S Val( 1S) 0.62046 0.16059 17 H 2 S Ryd( 2S) 0.00072 0.55969 18 H 2 px Ryd( 2p) 0.00061 2.90977 19 H 2 py Ryd( 2p) 0.00051 2.45606 20 H 2 pz Ryd( 2p) 0.00031 2.37467 21 H 3 S Val( 1S) 0.62062 0.16048 22 H 3 S Ryd( 2S) 0.00071 0.55982 23 H 3 px Ryd( 2p) 0.00044 2.33654 24 H 3 py Ryd( 2p) 0.00053 2.64549 25 H 3 pz Ryd( 2p) 0.00046 2.75919 26 H 4 S Val( 1S) 0.61953 0.16195 27 H 4 S Ryd( 2S) 0.00070 0.56773 28 H 4 px Ryd( 2p) 0.00048 2.38171 29 H 4 py Ryd( 2p) 0.00049 2.51702 30 H 4 pz Ryd( 2p) 0.00047 2.84536 31 B 5 S Cor( 1S) 1.99964 -6.67597 32 B 5 S Val( 2S) 0.97517 -0.08757 33 B 5 S Ryd( 3S) 0.00001 0.55662 34 B 5 S Ryd( 4S) 0.00000 3.40337 35 B 5 px Val( 2p) 0.80231 0.11265 36 B 5 px Ryd( 3p) 0.00027 0.39010 37 B 5 py Val( 2p) 0.85670 0.11930 38 B 5 py Ryd( 3p) 0.00003 0.38009 39 B 5 pz Val( 2p) 0.06108 -0.01703 40 B 5 pz Ryd( 3p) 0.00000 0.41902 41 B 5 dxy Ryd( 3d) 0.00093 2.00084 42 B 5 dxz Ryd( 3d) 0.00017 1.49647 43 B 5 dyz Ryd( 3d) 0.00009 1.45594 44 B 5 dx2y2 Ryd( 3d) 0.00095 2.00177 45 B 5 dz2 Ryd( 3d) 0.00047 1.63467 46 H 6 S Val( 1S) 1.10200 -0.02965 47 H 6 S Ryd( 2S) 0.00015 0.75009 48 H 6 px Ryd( 2p) 0.00022 2.57184 49 H 6 py Ryd( 2p) 0.00022 2.57970 50 H 6 pz Ryd( 2p) 0.00003 2.23982 51 H 7 S Val( 1S) 1.10300 -0.03054 52 H 7 S Ryd( 2S) 0.00014 0.74519 53 H 7 px Ryd( 2p) 0.00040 2.83243 54 H 7 py Ryd( 2p) 0.00005 2.32287 55 H 7 pz Ryd( 2p) 0.00002 2.23099 56 H 8 S Val( 1S) 1.09581 -0.02460 57 H 8 S Ryd( 2S) 0.00014 0.74679 58 H 8 px Ryd( 2p) 0.00004 2.31404 59 H 8 py Ryd( 2p) 0.00042 2.87724 60 H 8 pz Ryd( 2p) 0.00000 2.20484 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.13250 1.99981 6.11829 0.01440 8.13250 H 2 0.37739 0.00000 0.62046 0.00215 0.62261 H 3 0.37723 0.00000 0.62062 0.00215 0.62277 H 4 0.37833 0.00000 0.61953 0.00214 0.62167 B 5 0.30219 1.99964 2.69526 0.00291 4.69781 H 6 -0.10261 0.00000 1.10200 0.00062 1.10261 H 7 -0.10361 0.00000 1.10300 0.00061 1.10361 H 8 -0.09641 0.00000 1.09581 0.00060 1.09641 ======================================================================= * Total * 0.00000 3.99945 13.97497 0.02558 18.00000 Natural Population -------------------------------------------------------- Core 3.99945 ( 99.9863% of 4) Valence 13.97497 ( 99.8212% of 14) Natural Minimal Basis 17.97442 ( 99.8579% of 18) Natural Rydberg Basis 0.02558 ( 0.1421% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.49)2p( 4.63)3p( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) B 5 [core]2S( 0.98)2p( 1.72) H 6 1S( 1.10) H 7 1S( 1.10) H 8 1S( 1.10) 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 17.98972 0.01028 2 6 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99945 ( 99.986% of 4) Valence Lewis 13.99026 ( 99.930% of 14) ================== ============================ Total Lewis 17.98972 ( 99.943% of 18) ----------------------------------------------------- Valence non-Lewis 0.00494 ( 0.027% of 18) Rydberg non-Lewis 0.00534 ( 0.030% of 18) ================== ============================ Total non-Lewis 0.01028 ( 0.057% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99923) BD ( 1) N 1 - H 2 ( 68.94%) 0.8303* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) 0.0001 0.5209 0.0047 0.0000 0.7299 0.0187 0.4149 0.0226 0.1486 0.0027 0.0071 0.0084 0.0030 0.0237 -0.0055 ( 31.06%) 0.5573* H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 -0.0234 -0.0167 -0.0045 2. (1.99925) BD ( 1) N 1 - H 3 ( 68.93%) 0.8302* N 1 s( 27.13%)p 2.68( 72.80%)d 0.00( 0.07%) -0.0001 -0.5208 -0.0046 0.0000 -0.0658 0.0052 0.5296 0.0116 0.6651 0.0267 0.0070 0.0129 -0.0191 0.0114 0.0032 ( 31.07%) 0.5574* H 3 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0001 0.0002 -0.0164 -0.0240 3. (1.99924) BD ( 1) N 1 - H 4 ( 68.99%) 0.8306* N 1 s( 27.18%)p 2.68( 72.74%)d 0.00( 0.07%) -0.0001 -0.5214 -0.0045 0.0000 0.2860 0.0179 0.3992 0.0068 -0.6967 -0.0224 -0.0051 -0.0027 0.0202 0.0122 -0.0113 ( 31.01%) 0.5569* H 4 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0000 -0.0122 -0.0118 0.0236 4. (1.99848) BD ( 1) B 5 - H 6 ( 44.87%) 0.6698* B 5 s( 33.32%)p 2.00( 66.58%)d 0.00( 0.10%) 0.0000 0.5772 -0.0005 0.0000 0.5563 0.0022 -0.5627 0.0018 0.1992 -0.0004 -0.0263 0.0085 -0.0091 -0.0005 -0.0113 ( 55.13%) 0.7425* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0141 0.0138 -0.0048 5. (1.99842) BD ( 1) B 5 - H 7 ( 44.82%) 0.6695* B 5 s( 33.17%)p 2.01( 66.73%)d 0.00( 0.10%) 0.0000 0.5759 0.0003 -0.0001 -0.7645 -0.0011 -0.2276 0.0003 -0.1762 -0.0001 0.0146 0.0104 0.0037 0.0225 -0.0122 ( 55.18%) 0.7428* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0191 0.0056 0.0044 6. (1.99854) BD ( 1) B 5 - H 8 ( 45.18%) 0.6722* B 5 s( 33.45%)p 1.99( 66.46%)d 0.00( 0.10%) 0.0000 0.5783 0.0002 0.0001 0.2053 0.0025 0.7887 -0.0016 -0.0204 -0.0001 0.0133 -0.0010 -0.0010 -0.0243 -0.0142 ( 54.82%) 0.7404* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 -0.0055 -0.0196 0.0007 7. (1.99981) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99964) CR ( 1) B 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99710) LP ( 1) N 1 s( 18.51%)p 4.40( 81.41%)d 0.00( 0.08%) 0.0001 0.4300 -0.0115 0.0000 -0.6151 0.0372 0.6206 -0.0370 -0.2185 0.0131 0.0232 -0.0081 0.0082 0.0002 0.0117 10. (0.00036) LP*( 1) B 5 s( 2.05%)p47.85( 97.86%)d 0.04( 0.09%) 0.0000 0.0031 0.1426 -0.0098 0.1124 -0.8456 -0.0408 -0.2559 -0.4248 0.0587 -0.0044 -0.0186 -0.0013 -0.0207 0.0106 11. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 12. (0.00000) RY*( 2) N 1 s(100.00%) 13. (0.00000) RY*( 3) N 1 s( 0.02%)p99.99( 99.98%)d 0.01( 0.00%) 14. (0.00000) RY*( 4) N 1 s( 0.02%)p99.99( 99.98%)d 0.01( 0.00%) 15. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY*( 6) N 1 s( 0.02%)p 3.12( 0.05%)d99.99( 99.93%) 17. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 18. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.91%) 19. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 20. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 21. (0.00094) RY*( 1) H 2 s( 59.01%)p 0.69( 40.99%) 0.0038 0.7682 0.4450 -0.4336 0.1545 22. (0.00041) RY*( 2) H 2 s( 39.93%)p 1.50( 60.07%) -0.0001 0.6319 -0.4174 0.6306 -0.1696 23. (0.00028) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0023 -0.2485 0.0926 0.9642 24. (0.00000) RY*( 4) H 2 s( 1.14%)p86.35( 98.86%) 25. (0.00093) RY*( 1) H 3 s( 58.69%)p 0.70( 41.31%) 0.0039 0.7661 0.4387 -0.4468 0.1449 26. (0.00041) RY*( 2) H 3 s( 40.23%)p 1.49( 59.77%) -0.0001 0.6342 -0.5361 0.4585 -0.3165 27. (0.00028) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0024 -0.7192 -0.5764 0.3879 28. (0.00000) RY*( 4) H 3 s( 1.17%)p84.75( 98.83%) 29. (0.00091) RY*( 1) H 4 s( 58.59%)p 0.71( 41.41%) 0.0038 0.7654 0.4327 -0.4471 0.1641 30. (0.00042) RY*( 2) H 4 s( 40.34%)p 1.48( 59.66%) 0.0000 0.6351 -0.6022 0.4784 -0.0711 31. (0.00028) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) -0.0001 0.0035 0.4683 0.6704 0.5755 32. (0.00000) RY*( 4) H 4 s( 1.15%)p85.86( 98.85%) 33. (0.00000) RY*( 1) B 5 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 34. (0.00000) RY*( 2) B 5 s( 97.24%)p 0.03( 2.76%) 35. (0.00000) RY*( 3) B 5 s( 0.23%)p99.99( 99.77%) 36. (0.00000) RY*( 4) B 5 s( 0.50%)p99.99( 99.50%) 37. (0.00000) RY*( 5) B 5 s( 0.01%)p 1.00( 99.99%) 38. (0.00000) RY*( 6) B 5 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 39. (0.00000) RY*( 7) B 5 s( 0.01%)p 3.71( 0.04%)d99.99( 99.95%) 40. (0.00000) RY*( 8) B 5 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 41. (0.00000) RY*( 9) B 5 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 42. (0.00000) RY*(10) B 5 s( 0.05%)p 0.24( 0.01%)d99.99( 99.94%) 43. (0.00015) RY*( 1) H 6 s( 99.77%)p 0.00( 0.23%) -0.0008 0.9988 -0.0348 0.0327 -0.0078 44. (0.00001) RY*( 2) H 6 s( 0.14%)p99.99( 99.86%) 45. (0.00001) RY*( 3) H 6 s( 0.13%)p99.99( 99.87%) 46. (0.00000) RY*( 4) H 6 s( 0.01%)p 1.00( 99.99%) 47. (0.00014) RY*( 1) H 7 s( 99.72%)p 0.00( 0.28%) -0.0010 0.9986 0.0492 0.0167 0.0107 48. (0.00000) RY*( 2) H 7 s( 0.28%)p99.99( 99.72%) 49. (0.00001) RY*( 3) H 7 s( 0.03%)p99.99( 99.97%) 50. (0.00000) RY*( 4) H 7 s( 0.01%)p99.99( 99.99%) 51. (0.00014) RY*( 1) H 8 s( 99.72%)p 0.00( 0.28%) -0.0009 0.9986 -0.0111 -0.0519 0.0039 52. (0.00001) RY*( 2) H 8 s( 0.02%)p99.99( 99.98%) 53. (0.00000) RY*( 3) H 8 s( 0.31%)p99.99( 99.69%) 54. (0.00000) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 55. (0.00001) BD*( 1) N 1 - H 2 ( 31.06%) 0.5573* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) ( 68.94%) -0.8303* H 2 s( 99.92%)p 0.00( 0.08%) 56. (0.00001) BD*( 1) N 1 - H 3 ( 31.07%) 0.5574* N 1 s( 27.13%)p 2.68( 72.80%)d 0.00( 0.07%) ( 68.93%) -0.8302* H 3 s( 99.92%)p 0.00( 0.08%) 57. (0.00003) BD*( 1) N 1 - H 4 ( 31.01%) 0.5569* N 1 s( 27.18%)p 2.68( 72.74%)d 0.00( 0.07%) ( 68.99%) -0.8306* H 4 s( 99.92%)p 0.00( 0.08%) 58. (0.00147) BD*( 1) B 5 - H 6 ( 55.13%) 0.7425* B 5 s( 33.32%)p 2.00( 66.58%)d 0.00( 0.10%) 0.0000 0.5772 -0.0005 0.0000 0.5563 0.0022 -0.5627 0.0018 0.1992 -0.0004 -0.0263 0.0085 -0.0091 -0.0005 -0.0113 ( 44.87%) -0.6698* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0141 0.0138 -0.0048 59. (0.00163) BD*( 1) B 5 - H 7 ( 55.18%) 0.7428* B 5 s( 33.17%)p 2.01( 66.73%)d 0.00( 0.10%) 0.0000 0.5759 0.0003 -0.0001 -0.7645 -0.0011 -0.2276 0.0003 -0.1762 -0.0001 0.0146 0.0104 0.0037 0.0225 -0.0122 ( 44.82%) -0.6695* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0191 0.0056 0.0044 60. (0.00142) BD*( 1) B 5 - H 8 ( 54.82%) 0.7404* B 5 s( 33.45%)p 1.99( 66.46%)d 0.00( 0.10%) 0.0000 0.5783 0.0002 0.0001 0.2053 0.0025 0.7887 -0.0016 -0.0204 -0.0001 0.0133 -0.0010 -0.0010 -0.0243 -0.0142 ( 45.18%) -0.6722* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 -0.0055 -0.0196 0.0007 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) N 1 - H 2 79.4 27.1 80.1 30.3 3.2 -- -- -- 2. BD ( 1) N 1 - H 3 139.3 279.4 141.8 276.4 3.2 -- -- -- 3. BD ( 1) N 1 - H 4 35.2 238.8 35.2 233.2 3.2 -- -- -- 9. LP ( 1) N 1 -- -- 104.0 134.7 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 9. LP ( 1) N 1 / 21. RY*( 1) H 2 1.03 1.64 0.037 9. LP ( 1) N 1 / 22. RY*( 2) H 2 0.65 1.89 0.031 9. LP ( 1) N 1 / 25. RY*( 1) H 3 1.04 1.65 0.037 9. LP ( 1) N 1 / 26. RY*( 2) H 3 0.65 1.88 0.031 9. LP ( 1) N 1 / 29. RY*( 1) H 4 1.04 1.65 0.037 9. LP ( 1) N 1 / 30. RY*( 2) H 4 0.64 1.89 0.031 from unit 1 to unit 2 9. LP ( 1) N 1 / 10. LP*( 1) B 5 0.11 0.58 0.007 from unit 2 to unit 1 None above threshold within unit 2 4. BD ( 1) B 5 - H 6 / 59. BD*( 1) B 5 - H 7 0.51 0.89 0.019 5. BD ( 1) B 5 - H 7 / 58. BD*( 1) B 5 - H 6 0.51 0.89 0.019 5. BD ( 1) B 5 - H 7 / 60. BD*( 1) B 5 - H 8 0.50 0.89 0.019 8. CR ( 1) B 5 / 43. RY*( 1) H 6 0.56 7.44 0.058 8. CR ( 1) B 5 / 47. RY*( 1) H 7 0.56 7.44 0.058 8. CR ( 1) B 5 / 51. RY*( 1) H 8 0.58 7.44 0.059 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99923 -0.61625 2. BD ( 1) N 1 - H 3 1.99925 -0.61622 3. BD ( 1) N 1 - H 4 1.99924 -0.61605 7. CR ( 1) N 1 1.99981 -14.15829 9. LP ( 1) N 1 1.99710 -0.28670 29(v),25(v),21(v),22(v) 26(v),30(v),10(r) 11. RY*( 1) N 1 0.00000 1.18900 12. RY*( 2) N 1 0.00000 3.74548 13. RY*( 3) N 1 0.00000 0.76051 14. RY*( 4) N 1 0.00000 0.75514 15. RY*( 5) N 1 0.00000 0.77359 16. RY*( 6) N 1 0.00000 2.27360 17. RY*( 7) N 1 0.00000 2.18535 18. RY*( 8) N 1 0.00000 2.61666 19. RY*( 9) N 1 0.00000 2.20493 20. RY*( 10) N 1 0.00000 2.33433 21. RY*( 1) H 2 0.00094 1.35271 22. RY*( 2) H 2 0.00041 1.60332 23. RY*( 3) H 2 0.00028 2.35175 24. RY*( 4) H 2 0.00000 2.98340 25. RY*( 1) H 3 0.00093 1.35943 26. RY*( 2) H 3 0.00041 1.59822 27. RY*( 3) H 3 0.00028 2.35242 28. RY*( 4) H 3 0.00000 2.98197 29. RY*( 1) H 4 0.00091 1.36566 30. RY*( 2) H 4 0.00042 1.59930 31. RY*( 3) H 4 0.00028 2.35271 32. RY*( 4) H 4 0.00000 2.98518 55. BD*( 1) N 1 - H 2 0.00001 0.52630 56. BD*( 1) N 1 - H 3 0.00001 0.52622 57. BD*( 1) N 1 - H 4 0.00003 0.52733 ------------------------------- Total Lewis 9.99463 ( 99.9508%) Valence non-Lewis 0.00005 ( 0.0005%) Rydberg non-Lewis 0.00487 ( 0.0487%) ------------------------------- Total unit 1 9.99955 (100.0000%) Charge unit 1 0.00045 Molecular unit 2 (H3B) 4. BD ( 1) B 5 - H 6 1.99848 -0.42678 59(g) 5. BD ( 1) B 5 - H 7 1.99842 -0.42751 58(g),60(g) 6. BD ( 1) B 5 - H 8 1.99854 -0.42503 8. CR ( 1) B 5 1.99964 -6.67600 51(v),43(v),47(v) 10. LP*( 1) B 5 0.00036 0.28872 33. RY*( 1) B 5 0.00000 3.40256 34. RY*( 2) B 5 0.00000 0.55129 35. RY*( 3) B 5 0.00000 0.38076 36. RY*( 4) B 5 0.00000 0.07505 37. RY*( 5) B 5 0.00000 0.42371 38. RY*( 6) B 5 0.00000 1.99098 39. RY*( 7) B 5 0.00000 1.49482 40. RY*( 8) B 5 0.00000 1.45513 41. RY*( 9) B 5 0.00000 1.99178 42. RY*( 10) B 5 0.00000 1.63130 43. RY*( 1) H 6 0.00015 0.76207 44. RY*( 2) H 6 0.00001 2.56505 45. RY*( 3) H 6 0.00001 2.57261 46. RY*( 4) H 6 0.00000 2.23920 47. RY*( 1) H 7 0.00014 0.75913 48. RY*( 2) H 7 0.00000 2.81830 49. RY*( 3) H 7 0.00001 2.32128 50. RY*( 4) H 7 0.00000 2.23021 51. RY*( 1) H 8 0.00014 0.76071 52. RY*( 2) H 8 0.00001 2.31307 53. RY*( 3) H 8 0.00000 2.86182 54. RY*( 4) H 8 0.00000 2.20479 58. BD*( 1) B 5 - H 6 0.00147 0.45973 59. BD*( 1) B 5 - H 7 0.00163 0.45973 60. BD*( 1) B 5 - H 8 0.00142 0.46286 ------------------------------- Total Lewis 7.99508 ( 99.9330%) Valence non-Lewis 0.00489 ( 0.0611%) Rydberg non-Lewis 0.00047 ( 0.0059%) ------------------------------- Total unit 2 8.00044 (100.0000%) Charge unit 2 -0.00044 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 7 -0.019862324 0.000164497 -0.000015607 2 1 0.006544634 -0.010215845 0.000027371 3 1 0.006686910 0.005075981 0.008736897 4 1 0.006475716 0.005145477 -0.008711033 5 5 -0.000123156 -0.000976941 0.000414162 6 1 0.006091059 0.000083790 -0.000227289 7 1 -0.003065123 0.005652105 0.000019468 8 1 -0.002747717 -0.004929064 -0.000243969 ------------------------------------------------------------------- Cartesian Forces: Max 0.019862324 RMS 0.006272924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011813042 RMS 0.004463609 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 --- 0.00230 0.00436 0.00505 0.00589 0.01266 Eigenvalues --- 0.06053 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.26185 0.26185 0.26185 Eigenvalues --- 0.47688 0.47688 0.47688 RFO step: Lambda=-1.65430864D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01666148 RMS(Int)= 0.00042154 Iteration 2 RMS(Cart)= 0.00031685 RMS(Int)= 0.00020744 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01181 0.00000 0.02469 0.02469 1.91441 R2 1.88973 0.01176 0.00000 0.02457 0.02457 1.91429 R3 1.88973 0.01170 0.00000 0.02444 0.02444 1.91417 R4 8.43974 -0.00021 0.00000 -0.03538 -0.03538 8.40436 R5 2.22988 0.00609 0.00000 0.02312 0.02312 2.25299 R6 2.22988 0.00643 0.00000 0.02439 0.02439 2.25427 R7 2.22988 0.00564 0.00000 0.02141 0.02141 2.25129 A1 1.91063 -0.00283 0.00000 -0.01535 -0.01585 1.89478 A2 1.91063 -0.00201 0.00000 -0.02041 -0.02032 1.89031 A3 2.64144 0.00202 0.00000 0.01472 0.01426 2.65570 A4 1.91063 -0.00138 0.00000 -0.02733 -0.02760 1.88303 A5 1.67903 0.00139 0.00000 0.01621 0.01579 1.69482 A6 1.25443 0.00265 0.00000 0.00941 0.00947 1.26390 A7 0.83062 0.00014 0.00000 0.00467 0.00490 0.83552 A8 2.78405 -0.00010 0.00000 -0.00011 -0.00015 2.78390 A9 1.30534 0.00001 0.00000 0.00473 0.00492 1.31027 A10 2.09440 -0.00017 0.00000 0.00006 -0.00016 2.09424 A11 2.09440 0.00006 0.00000 -0.00260 -0.00307 2.09132 A12 2.09440 0.00011 0.00000 0.00255 0.00228 2.09668 D1 -2.38914 0.00047 0.00000 0.04542 0.04544 -2.34370 D2 2.85835 0.00035 0.00000 0.02786 0.02791 2.88626 D3 0.43518 0.00017 0.00000 0.00046 0.00053 0.43570 D4 1.20802 -0.00099 0.00000 -0.01520 -0.01517 1.19285 D5 0.17232 -0.00111 0.00000 -0.03276 -0.03270 0.13962 D6 -2.25084 -0.00129 0.00000 -0.06016 -0.06008 -2.31093 D7 -0.68559 0.00088 0.00000 0.01852 0.01839 -0.66719 D8 -1.72128 0.00077 0.00000 0.00096 0.00086 -1.72042 D9 2.13873 0.00058 0.00000 -0.02645 -0.02652 2.11221 Item Value Threshold Converged? Maximum Force 0.011813 0.000015 NO RMS Force 0.004464 0.000010 NO Maximum Displacement 0.040812 0.000060 NO RMS Displacement 0.016659 0.000040 NO Predicted change in Energy=-8.393236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -6.993453 -0.076838 0.005614 2 1 0 -6.639941 -1.026213 0.001899 3 1 0 -6.622061 0.402396 0.817138 4 1 0 -6.646111 0.395244 -0.820539 5 5 0 -9.984690 3.010272 -1.135261 6 1 0 -8.792570 3.007274 -1.151402 7 1 0 -10.578428 4.044923 -1.134782 8 1 0 -10.580274 1.979018 -1.167906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.013063 0.000000 3 H 1.013000 1.644950 0.000000 4 H 1.012935 1.642249 1.637869 0.000000 5 B 4.447398 5.364111 4.681896 4.252473 0.000000 6 H 3.753300 4.715181 3.920669 3.396978 1.192232 7 H 5.580454 6.520748 5.721087 5.374200 1.192908 8 H 4.297556 5.091766 4.700382 4.255190 1.191332 6 7 8 6 H 0.000000 7 H 2.065498 0.000000 8 H 2.062394 2.066172 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 7 0 1.936715 0.061012 -0.036581 2 1 0 2.829714 0.502441 0.147782 3 1 0 2.062559 -0.628007 -0.768417 4 1 0 1.643251 -0.425693 0.801890 5 5 0 -2.510266 0.015131 0.003457 6 1 0 -1.699183 -0.798015 0.323388 7 1 0 -3.626549 -0.322666 -0.247213 8 1 0 -2.215464 1.169199 -0.018646 --------------------------------------------------------------------- Rotational constants (GHZ): 113.5608732 3.1692202 3.1386121 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 28.7379771169 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= 2.20D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.009507 0.000014 -0.000080 Ang= 1.09 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) = -83.1727629973 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 7 -0.008494592 0.000903208 -0.000158027 2 1 0.002939828 -0.000243109 0.000284843 3 1 0.002886490 -0.000453814 0.000714197 4 1 0.002505308 -0.000027630 -0.000793398 5 5 0.000147983 -0.000488590 -0.003260894 6 1 0.000080669 0.000207878 0.000983259 7 1 0.000055286 0.000067076 0.001262481 8 1 -0.000120972 0.000034981 0.000967539 ------------------------------------------------------------------- Cartesian Forces: Max 0.008494592 RMS 0.002162178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003060044 RMS 0.001185952 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= -9.73D-04 DEPred=-8.39D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 5.0454D-01 3.7322D-01 Trust test= 1.16D+00 RLast= 1.24D-01 DXMaxT set to 3.73D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00430 0.00585 0.00637 0.01114 Eigenvalues --- 0.05379 0.13003 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16096 0.26184 0.26185 0.28210 Eigenvalues --- 0.47549 0.47688 0.48138 RFO step: Lambda=-1.00307129D-03 EMin= 2.29755011D-03 Quartic linear search produced a step of 0.23685. Iteration 1 RMS(Cart)= 0.04335164 RMS(Int)= 0.00505515 Iteration 2 RMS(Cart)= 0.00291987 RMS(Int)= 0.00327771 Iteration 3 RMS(Cart)= 0.00000783 RMS(Int)= 0.00327771 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00327771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91441 0.00125 0.00585 0.01254 0.01839 1.93280 R2 1.91429 0.00142 0.00582 0.01292 0.01874 1.93303 R3 1.91417 0.00149 0.00579 0.01308 0.01887 1.93303 R4 8.40436 -0.00022 -0.00838 -0.06484 -0.07322 8.33115 R5 2.25299 0.00007 0.00547 0.00902 0.01449 2.26749 R6 2.25427 0.00003 0.00578 0.00933 0.01511 2.26938 R7 2.25129 0.00000 0.00507 0.00808 0.01315 2.26445 A1 1.89478 -0.00306 -0.00375 -0.02768 -0.03282 1.86196 A2 1.89031 -0.00182 -0.00481 -0.03130 -0.03571 1.85460 A3 2.65570 0.00186 0.00338 0.02184 0.02386 2.67956 A4 1.88303 -0.00081 -0.00654 -0.03302 -0.04024 1.84279 A5 1.69482 0.00159 0.00374 0.02465 0.02719 1.72201 A6 1.26390 0.00230 0.00224 0.01250 0.01504 1.27895 A7 0.83552 -0.00071 0.00116 -0.02163 -0.01494 0.82058 A8 2.78390 -0.00153 -0.00004 -0.02053 -0.02130 2.76260 A9 1.31027 0.00026 0.00117 -0.02679 -0.02307 1.28719 A10 2.09424 -0.00042 -0.00004 -0.00233 -0.00854 2.08570 A11 2.09132 -0.00004 -0.00073 0.01911 0.00693 2.09826 A12 2.09668 0.00057 0.00054 -0.00617 -0.01494 2.08174 D1 -2.34370 -0.00022 0.01076 -0.04990 -0.03894 -2.38265 D2 2.88626 0.00001 0.00661 -0.01586 -0.00872 2.87754 D3 0.43570 0.00105 0.00012 0.17052 0.17027 0.60597 D4 1.19285 -0.00129 -0.00359 -0.13764 -0.14101 1.05184 D5 0.13962 -0.00106 -0.00775 -0.10361 -0.11078 0.02884 D6 -2.31093 -0.00002 -0.01423 0.08277 0.06820 -2.24273 D7 -0.66719 -0.00005 0.00436 -0.09620 -0.09204 -0.75924 D8 -1.72042 0.00018 0.00020 -0.06216 -0.06181 -1.78224 D9 2.11221 0.00122 -0.00628 0.12422 0.11717 2.22938 Item Value Threshold Converged? Maximum Force 0.003060 0.000015 NO RMS Force 0.001186 0.000010 NO Maximum Displacement 0.118648 0.000060 NO RMS Displacement 0.042274 0.000040 NO Predicted change in Energy=-6.174760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.031672 -0.068856 -0.004300 2 1 0 -6.640635 -1.013912 -0.012591 3 1 0 -6.630387 0.407868 0.806911 4 1 0 -6.645133 0.408245 -0.822422 5 5 0 -9.969313 2.997061 -1.190318 6 1 0 -8.773759 3.005564 -1.088616 7 1 0 -10.572816 4.034863 -1.159952 8 1 0 -10.573813 1.965241 -1.113951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.022795 0.000000 3 H 1.022916 1.641081 0.000000 4 H 1.022918 1.636574 1.629399 0.000000 5 B 4.408653 5.343692 4.673465 4.229360 0.000000 6 H 3.696304 4.675920 3.864594 3.368675 1.199902 7 H 5.542178 6.501432 5.706697 5.356582 1.200904 8 H 4.232687 5.055516 4.654646 4.236007 1.198293 6 7 8 6 H 0.000000 7 H 2.073922 0.000000 8 H 2.079209 2.070134 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 7 0 1.913170 0.070775 -0.036537 2 1 0 2.827340 0.476831 0.176817 3 1 0 2.063950 -0.619845 -0.775907 4 1 0 1.638565 -0.466472 0.789490 5 5 0 -2.494590 0.016769 0.033849 6 1 0 -1.662945 -0.826707 0.225368 7 1 0 -3.611238 -0.310377 -0.263210 8 1 0 -2.174909 1.167304 -0.066046 --------------------------------------------------------------------- Rotational constants (GHZ): 113.0602853 3.2218082 3.1885372 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 28.6734756503 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= 2.21D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.012800 -0.000070 0.000037 Ang= -1.47 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) = -83.1718408823 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 7 0.002945537 0.001496672 -0.000615553 2 1 -0.000627134 0.004762223 0.000557386 3 1 -0.001041509 -0.003374717 -0.003255754 4 1 -0.001399236 -0.002757456 0.003340689 5 5 -0.001034500 0.000936413 0.016709231 6 1 -0.003107971 -0.000497132 -0.005731369 7 1 0.002020650 -0.002645726 -0.005354533 8 1 0.002244164 0.002079724 -0.005650097 ------------------------------------------------------------------- Cartesian Forces: Max 0.016709231 RMS 0.004488005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006820712 RMS 0.002987111 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 3 2 DE= 9.22D-04 DEPred=-6.17D-04 R=-1.49D+00 Trust test=-1.49D+00 RLast= 3.28D-01 DXMaxT set to 1.87D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00417 0.00614 0.00887 0.03068 Eigenvalues --- 0.04822 0.11264 0.15996 0.16000 0.16000 Eigenvalues --- 0.16010 0.18725 0.26184 0.26187 0.28416 Eigenvalues --- 0.47661 0.47688 0.50137 RFO step: Lambda=-4.37832817D-04 EMin= 2.29082036D-03 Quartic linear search produced a step of -0.73368. Iteration 1 RMS(Cart)= 0.03958367 RMS(Int)= 0.00285590 Iteration 2 RMS(Cart)= 0.00259246 RMS(Int)= 0.00049783 Iteration 3 RMS(Cart)= 0.00000607 RMS(Int)= 0.00049780 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93280 -0.00464 -0.01349 0.00630 -0.00720 1.92561 R2 1.93303 -0.00456 -0.01375 0.00684 -0.00691 1.92612 R3 1.93303 -0.00449 -0.01384 0.00711 -0.00673 1.92630 R4 8.33115 -0.00016 0.05372 -0.07641 -0.02269 8.30845 R5 2.26749 -0.00359 -0.01063 0.00129 -0.00934 2.25815 R6 2.26938 -0.00344 -0.01109 0.00149 -0.00960 2.25978 R7 2.26445 -0.00328 -0.00965 0.00090 -0.00875 2.25569 A1 1.86196 -0.00179 0.02408 -0.03478 -0.00988 1.85208 A2 1.85460 -0.00061 0.02620 -0.03489 -0.00892 1.84568 A3 2.67956 0.00085 -0.01751 0.02309 0.00640 2.68596 A4 1.84279 0.00028 0.02952 -0.03317 -0.00325 1.83955 A5 1.72201 0.00101 -0.01995 0.02598 0.00674 1.72875 A6 1.27895 0.00068 -0.01104 0.01296 0.00175 1.28070 A7 0.82058 0.00323 0.01096 0.00402 0.01589 0.83647 A8 2.76260 0.00682 0.01563 -0.00697 0.00902 2.77162 A9 1.28719 -0.00100 0.01693 0.00221 0.02061 1.30780 A10 2.08570 0.00214 0.00626 0.00263 0.00870 2.09441 A11 2.09826 0.00133 -0.00509 0.00026 -0.00601 2.09225 A12 2.08174 -0.00105 0.01096 0.00334 0.01466 2.09640 D1 -2.38265 0.00293 0.02857 0.07074 0.09915 -2.28350 D2 2.87754 0.00139 0.00639 0.02841 0.03469 2.91223 D3 0.60597 -0.00404 -0.12492 0.02307 -0.10177 0.50420 D4 1.05184 0.00281 0.10346 -0.02723 0.07604 1.12788 D5 0.02884 0.00128 0.08128 -0.06956 0.01157 0.04041 D6 -2.24273 -0.00416 -0.05004 -0.07489 -0.12488 -2.36761 D7 -0.75924 0.00273 0.06753 0.01351 0.08110 -0.67813 D8 -1.78224 0.00120 0.04535 -0.02883 0.01664 -1.76560 D9 2.22938 -0.00423 -0.08596 -0.03416 -0.11982 2.10956 Item Value Threshold Converged? Maximum Force 0.006821 0.000015 NO RMS Force 0.002987 0.000010 NO Maximum Displacement 0.122722 0.000060 NO RMS Displacement 0.040029 0.000040 NO Predicted change in Energy=-3.516491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.035636 -0.064950 0.009565 2 1 0 -6.642636 -1.005053 -0.000009 3 1 0 -6.607434 0.412664 0.801665 4 1 0 -6.664385 0.398590 -0.818921 5 5 0 -9.972470 2.998432 -1.139855 6 1 0 -8.777515 2.995219 -1.138746 7 1 0 -10.567626 4.035443 -1.120046 8 1 0 -10.569825 1.965731 -1.178892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018987 0.000000 3 H 1.019261 1.629061 0.000000 4 H 1.019356 1.625208 1.621647 0.000000 5 B 4.396644 5.330566 4.666816 4.219669 0.000000 6 H 3.703700 4.675105 3.891534 3.363048 1.194960 7 H 5.528490 6.485879 5.700932 5.343469 1.195823 8 H 4.245773 5.063411 4.694163 4.223502 1.193662 6 7 8 6 H 0.000000 7 H 2.070486 0.000000 8 H 2.067325 2.070549 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 7 0 1.909626 0.069528 -0.044100 2 1 0 2.821962 0.478749 0.152151 3 1 0 2.071114 -0.665202 -0.731842 4 1 0 1.634124 -0.414629 0.809584 5 5 0 -2.486366 0.014324 0.007608 6 1 0 -1.671557 -0.799835 0.325666 7 1 0 -3.600304 -0.327803 -0.260880 8 1 0 -2.190892 1.170405 -0.024016 --------------------------------------------------------------------- Rotational constants (GHZ): 113.2661863 3.2348265 3.2016716 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 28.7587375387 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= 2.18D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Lowest energy guess from the checkpoint file: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.007174 0.000052 -0.000188 Ang= 0.82 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.020013 0.000134 -0.000226 Ang= 2.29 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1731327568 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0100 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 7 0.001009757 0.001186526 -0.000580410 2 1 -0.000113120 0.000989442 0.000469469 3 1 -0.000303714 -0.001268229 -0.000496501 4 1 -0.000756357 -0.000729448 0.000660483 5 5 0.000161030 -0.000307439 -0.000906101 6 1 -0.001255098 0.000207179 0.000183369 7 1 0.000760327 -0.001105581 0.000464167 8 1 0.000497174 0.001027551 0.000205524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268229 RMS 0.000747733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001329483 RMS 0.000602716 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.70D-04 DEPred=-3.52D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 3.1384D-01 6.4578D-01 Trust test= 1.05D+00 RLast= 2.15D-01 DXMaxT set to 3.14D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00392 0.00614 0.00905 0.03160 Eigenvalues --- 0.05215 0.10659 0.15998 0.16000 0.16003 Eigenvalues --- 0.16161 0.19271 0.26185 0.26188 0.28620 Eigenvalues --- 0.47688 0.47697 0.51218 RFO step: Lambda=-4.54523263D-05 EMin= 2.27389621D-03 Quartic linear search produced a step of 0.00266. Iteration 1 RMS(Cart)= 0.01372266 RMS(Int)= 0.00004003 Iteration 2 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000841 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92561 -0.00096 0.00003 -0.00097 -0.00094 1.92467 R2 1.92612 -0.00111 0.00003 -0.00126 -0.00123 1.92490 R3 1.92630 -0.00114 0.00003 -0.00133 -0.00130 1.92501 R4 8.30845 -0.00022 -0.00026 -0.05026 -0.05051 8.25794 R5 2.25815 -0.00126 0.00001 -0.00375 -0.00374 2.25441 R6 2.25978 -0.00133 0.00001 -0.00394 -0.00393 2.25585 R7 2.25569 -0.00114 0.00001 -0.00341 -0.00340 2.25230 A1 1.85208 -0.00077 -0.00011 -0.00552 -0.00564 1.84644 A2 1.84568 0.00011 -0.00012 -0.00120 -0.00132 1.84436 A3 2.68596 0.00022 0.00008 0.00233 0.00241 2.68836 A4 1.83955 0.00041 -0.00012 0.00330 0.00318 1.84273 A5 1.72875 0.00055 0.00009 0.00365 0.00374 1.73248 A6 1.28070 -0.00017 0.00004 -0.00097 -0.00092 1.27978 A7 0.83647 -0.00012 0.00000 0.00096 0.00098 0.83745 A8 2.77162 -0.00066 -0.00003 -0.00409 -0.00415 2.76747 A9 1.30780 0.00016 -0.00001 -0.00014 -0.00016 1.30764 A10 2.09441 -0.00031 0.00000 -0.00060 -0.00059 2.09382 A11 2.09225 0.00012 0.00000 0.00077 0.00077 2.09302 A12 2.09640 0.00021 0.00000 -0.00008 -0.00010 2.09629 D1 -2.28350 -0.00008 0.00016 -0.00282 -0.00266 -2.28615 D2 2.91223 -0.00010 0.00007 -0.01360 -0.01352 2.89870 D3 0.50420 0.00016 0.00018 -0.00277 -0.00259 0.50162 D4 1.12788 0.00003 -0.00017 -0.00569 -0.00586 1.12202 D5 0.04041 0.00002 -0.00026 -0.01647 -0.01673 0.02369 D6 -2.36761 0.00027 -0.00015 -0.00564 -0.00579 -2.37340 D7 -0.67813 -0.00024 -0.00003 -0.00807 -0.00811 -0.68624 D8 -1.76560 -0.00025 -0.00012 -0.01886 -0.01897 -1.78457 D9 2.10956 0.00000 -0.00001 -0.00803 -0.00804 2.10153 Item Value Threshold Converged? Maximum Force 0.001329 0.000015 NO RMS Force 0.000603 0.000010 NO Maximum Displacement 0.024313 0.000060 NO RMS Displacement 0.013726 0.000040 NO Predicted change in Energy=-2.283002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.045619 -0.055261 0.007222 2 1 0 -6.651302 -0.994294 -0.000096 3 1 0 -6.613515 0.420719 0.797350 4 1 0 -6.677251 0.404399 -0.823865 5 5 0 -9.963018 2.989746 -1.138575 6 1 0 -8.770044 2.988094 -1.134992 7 1 0 -10.557945 4.024343 -1.112164 8 1 0 -10.558834 1.958331 -1.180119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018490 0.000000 3 H 1.018613 1.624687 0.000000 4 H 1.018669 1.623456 1.622549 0.000000 5 B 4.369913 5.304354 4.644015 4.192771 0.000000 6 H 3.679715 4.651502 3.869881 3.339470 1.192981 7 H 5.498420 6.456413 5.673700 5.314780 1.193744 8 H 4.219836 5.037783 4.673348 4.196225 1.191864 6 7 8 6 H 0.000000 7 H 2.066621 0.000000 8 H 2.064514 2.067129 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 7 0 1.897461 0.069195 -0.044886 2 1 0 2.810489 0.477397 0.147659 3 1 0 2.062449 -0.670530 -0.725444 4 1 0 1.621549 -0.405158 0.813338 5 5 0 -2.471783 0.014382 0.008388 6 1 0 -1.659034 -0.798233 0.328230 7 1 0 -3.582158 -0.328330 -0.264818 8 1 0 -2.176607 1.168583 -0.026698 --------------------------------------------------------------------- Rotational constants (GHZ): 113.4896907 3.2730127 3.2392650 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 28.8346550770 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= 2.17D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002772 0.000025 0.000014 Ang= 0.32 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) = -83.1731677112 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0099 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 7 0.000702076 0.000526755 -0.000240961 2 1 -0.000213586 0.000304274 0.000179607 3 1 -0.000172515 -0.000427321 -0.000277264 4 1 -0.000485834 -0.000217872 0.000393532 5 5 0.000129143 -0.000381644 -0.000373190 6 1 -0.000314811 0.000158625 0.000004512 7 1 0.000250361 -0.000245389 0.000313135 8 1 0.000105167 0.000282572 0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702076 RMS 0.000320433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595087 RMS 0.000240519 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -3.50D-05 DEPred=-2.28D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 6.09D-02 DXNew= 5.2781D-01 1.8285D-01 Trust test= 1.53D+00 RLast= 6.09D-02 DXMaxT set to 3.14D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00146 0.00271 0.00624 0.00906 0.03223 Eigenvalues --- 0.05091 0.11946 0.14811 0.16000 0.16002 Eigenvalues --- 0.16132 0.18542 0.26185 0.26188 0.31467 Eigenvalues --- 0.47182 0.47692 0.49214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-6.02567343D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.04264051 RMS(Int)= 0.00034990 Iteration 2 RMS(Cart)= 0.00018431 RMS(Int)= 0.00007648 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00007648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92467 -0.00036 -0.00188 0.00092 -0.00096 1.92371 R2 1.92490 -0.00049 -0.00245 0.00077 -0.00168 1.92322 R3 1.92501 -0.00060 -0.00259 0.00039 -0.00221 1.92280 R4 8.25794 -0.00023 -0.10103 -0.05482 -0.15584 8.10209 R5 2.25441 -0.00031 -0.00748 0.00318 -0.00430 2.25011 R6 2.25585 -0.00033 -0.00786 0.00337 -0.00449 2.25136 R7 2.25230 -0.00030 -0.00679 0.00279 -0.00400 2.24829 A1 1.84644 -0.00013 -0.01128 0.00233 -0.00897 1.83747 A2 1.84436 0.00022 -0.00263 0.00062 -0.00197 1.84239 A3 2.68836 -0.00006 0.00481 -0.00157 0.00322 2.69158 A4 1.84273 0.00016 0.00637 -0.00380 0.00258 1.84531 A5 1.73248 0.00019 0.00747 -0.00013 0.00732 1.73981 A6 1.27978 -0.00028 -0.00184 -0.00172 -0.00353 1.27625 A7 0.83745 -0.00001 0.00196 0.00237 0.00452 0.84197 A8 2.76747 -0.00044 -0.00829 -0.00356 -0.01206 2.75541 A9 1.30764 0.00013 -0.00032 0.00148 0.00104 1.30868 A10 2.09382 -0.00025 -0.00117 0.00002 -0.00098 2.09284 A11 2.09302 0.00012 0.00154 -0.00047 0.00103 2.09404 A12 2.09629 0.00014 -0.00020 0.00036 -0.00001 2.09628 D1 -2.28615 0.00001 -0.00531 0.00300 -0.00232 -2.28847 D2 2.89870 -0.00007 -0.02705 -0.01319 -0.04020 2.85851 D3 0.50162 0.00001 -0.00517 -0.01120 -0.01638 0.48524 D4 1.12202 0.00004 -0.01172 -0.00281 -0.01455 1.10747 D5 0.02369 -0.00003 -0.03346 -0.01900 -0.05242 -0.02874 D6 -2.37340 0.00005 -0.01158 -0.01701 -0.02861 -2.40201 D7 -0.68624 -0.00005 -0.01621 0.00130 -0.01493 -0.70117 D8 -1.78457 -0.00012 -0.03795 -0.01489 -0.05281 -1.83738 D9 2.10153 -0.00004 -0.01607 -0.01290 -0.02899 2.07254 Item Value Threshold Converged? Maximum Force 0.000595 0.000015 NO RMS Force 0.000241 0.000010 NO Maximum Displacement 0.073577 0.000060 NO RMS Displacement 0.042663 0.000040 NO Predicted change in Energy=-3.098467D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.076104 -0.026262 0.001401 2 1 0 -6.681043 -0.964456 -0.001349 3 1 0 -6.630897 0.449920 0.782938 4 1 0 -6.716187 0.423931 -0.837106 5 5 0 -9.933859 2.962608 -1.130879 6 1 0 -8.743161 2.964893 -1.127287 7 1 0 -10.530053 3.993049 -1.085055 8 1 0 -10.526226 1.932392 -1.187901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017983 0.000000 3 H 1.017722 1.618049 0.000000 4 H 1.017502 1.620909 1.622496 0.000000 5 B 4.287443 5.222881 4.570105 4.109087 0.000000 6 H 3.605555 4.578193 3.799436 3.263329 1.190705 7 H 5.409715 6.369157 5.589864 5.229308 1.191367 8 H 4.141752 4.958332 4.610370 4.112774 1.189746 6 7 8 6 H 0.000000 7 H 2.062007 0.000000 8 H 2.061322 2.063226 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 7 0 1.860455 0.068092 -0.048017 2 1 0 2.774550 0.477582 0.133745 3 1 0 2.032439 -0.692020 -0.702546 4 1 0 1.582205 -0.376400 0.823943 5 5 0 -2.426272 0.014541 0.009159 6 1 0 -1.618572 -0.793668 0.344116 7 1 0 -3.529584 -0.331669 -0.277542 8 1 0 -2.132865 1.166827 -0.031397 --------------------------------------------------------------------- Rotational constants (GHZ): 113.5372434 3.3950728 3.3589049 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 29.0374173774 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= 2.16D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.009520 0.000041 0.000062 Ang= 1.09 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) = -83.1732158299 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 7 0.000409964 -0.000483605 0.000442065 2 1 -0.000448184 -0.000584385 -0.000269758 3 1 -0.000045843 0.000762331 0.000158922 4 1 -0.000108444 0.000515459 -0.000266744 5 5 0.000113830 -0.000476412 0.000005436 6 1 0.000777592 0.000104266 -0.000139219 7 1 -0.000353485 0.000748383 0.000255549 8 1 -0.000345430 -0.000586036 -0.000186252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777592 RMS 0.000422900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834018 RMS 0.000378247 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 1 3 2 4 5 6 DE= -4.81D-05 DEPred=-3.10D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.2781D-01 5.5485D-01 Trust test= 1.55D+00 RLast= 1.85D-01 DXMaxT set to 5.28D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00044 0.00258 0.00669 0.00897 0.03175 Eigenvalues --- 0.05050 0.12671 0.15063 0.16000 0.16006 Eigenvalues --- 0.16566 0.18366 0.26185 0.26188 0.38194 Eigenvalues --- 0.47685 0.47733 0.72543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-9.95665431D-05. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 Iteration 1 RMS(Cart)= 0.06091905 RMS(Int)= 0.03810582 Iteration 2 RMS(Cart)= 0.05341026 RMS(Int)= 0.00059174 Iteration 3 RMS(Cart)= 0.00034255 RMS(Int)= 0.00053798 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00053798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92371 0.00037 -0.00192 0.00123 -0.00069 1.92302 R2 1.92322 0.00046 -0.00337 0.00170 -0.00167 1.92155 R3 1.92280 0.00041 -0.00441 0.00181 -0.00260 1.92019 R4 8.10209 -0.00026 -0.31169 -0.08950 -0.40119 7.70090 R5 2.25011 0.00078 -0.00860 0.00235 -0.00625 2.24385 R6 2.25136 0.00083 -0.00898 0.00256 -0.00643 2.24493 R7 2.24829 0.00069 -0.00800 0.00204 -0.00596 2.24233 A1 1.83747 0.00083 -0.01794 0.00239 -0.01566 1.82181 A2 1.84239 0.00036 -0.00394 -0.00033 -0.00415 1.83825 A3 2.69158 -0.00053 0.00643 -0.00193 0.00436 2.69594 A4 1.84531 -0.00009 0.00516 -0.00208 0.00314 1.84846 A5 1.73981 -0.00032 0.01465 0.00042 0.01493 1.75474 A6 1.27625 -0.00046 -0.00705 -0.00269 -0.00963 1.26662 A7 0.84197 0.00005 0.00904 0.00321 0.01381 0.85577 A8 2.75541 -0.00031 -0.02412 -0.00592 -0.03141 2.72401 A9 1.30868 0.00011 0.00208 0.00160 0.00306 1.31175 A10 2.09284 -0.00020 -0.00196 0.00000 -0.00059 2.09225 A11 2.09404 0.00010 0.00205 -0.00051 0.00118 2.09523 A12 2.09628 0.00010 -0.00003 0.00045 -0.00059 2.09569 D1 -2.28847 0.00008 -0.00465 0.00195 -0.00286 -2.29134 D2 2.85851 -0.00006 -0.08039 -0.02069 -0.10080 2.75771 D3 0.48524 -0.00011 -0.03276 -0.01466 -0.04746 0.43777 D4 1.10747 0.00006 -0.02910 -0.00643 -0.03575 1.07172 D5 -0.02874 -0.00008 -0.10485 -0.02907 -0.13368 -0.16242 D6 -2.40201 -0.00013 -0.05721 -0.02304 -0.08035 -2.48235 D7 -0.70117 0.00011 -0.02987 -0.00385 -0.03391 -0.73508 D8 -1.83738 -0.00002 -0.10562 -0.02650 -0.13184 -1.96922 D9 2.07254 -0.00007 -0.05798 -0.02046 -0.07851 1.99403 Item Value Threshold Converged? Maximum Force 0.000834 0.000015 NO RMS Force 0.000378 0.000010 NO Maximum Displacement 0.188906 0.000060 NO RMS Displacement 0.110511 0.000040 NO Predicted change in Energy=-5.799587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.154138 0.048039 -0.012527 2 1 0 -6.760376 -0.890282 -0.005434 3 1 0 -6.675385 0.528581 0.744993 4 1 0 -6.816151 0.474614 -0.870609 5 5 0 -9.858226 2.892870 -1.108711 6 1 0 -8.670902 2.905825 -1.109888 7 1 0 -10.461060 3.912076 -1.013431 8 1 0 -10.441290 1.864351 -1.209632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017618 0.000000 3 H 1.016839 1.607339 0.000000 4 H 1.016123 1.616967 1.622621 0.000000 5 B 4.075141 5.012598 4.376820 3.893440 0.000000 6 H 3.416389 4.390941 3.615793 3.067270 1.187395 7 H 5.183466 6.146036 5.373213 5.012175 1.187967 8 H 3.941753 4.752602 4.448244 3.897170 1.186592 6 7 8 6 H 0.000000 7 H 2.055847 0.000000 8 H 2.056427 2.057197 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 7 0 1.765578 0.064666 -0.056497 2 1 0 2.681452 0.480225 0.098526 3 1 0 1.951964 -0.746892 -0.640101 4 1 0 1.480503 -0.301800 0.847351 5 5 0 -2.308709 0.014758 0.010367 6 1 0 -1.514072 -0.782111 0.389128 7 1 0 -3.395752 -0.340364 -0.311336 8 1 0 -2.019594 1.164490 -0.039922 --------------------------------------------------------------------- Rotational constants (GHZ): 113.0559012 3.7424485 3.6986196 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 29.5595597032 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= 2.14D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999699 0.024516 0.000076 0.000197 Ang= 2.81 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) = -83.1733077724 A.U. after 10 cycles NFock= 10 Conv=0.73D-09 -V/T= 2.0096 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 7 0.000551448 -0.002045846 0.001604453 2 1 -0.001060580 -0.001816147 -0.000924018 3 1 0.000011846 0.002555860 0.000526077 4 1 0.000275123 0.001533840 -0.001082521 5 5 0.000060772 -0.000735286 0.000282012 6 1 0.002352739 0.000157490 -0.000327968 7 1 -0.001199048 0.002214238 0.000426505 8 1 -0.000992301 -0.001864151 -0.000504540 ------------------------------------------------------------------- Cartesian Forces: Max 0.002555860 RMS 0.001295485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002542396 RMS 0.001116542 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.19D-05 DEPred=-5.80D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 8.8767D-01 1.4249D+00 Trust test= 1.59D+00 RLast= 4.75D-01 DXMaxT set to 8.88D-01 ITU= 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00258 0.00788 0.00895 0.03189 Eigenvalues --- 0.05019 0.12545 0.15120 0.16003 0.16007 Eigenvalues --- 0.16969 0.18235 0.26186 0.26189 0.39075 Eigenvalues --- 0.47691 0.47765 0.99449 RFO step: Lambda=-1.30731360D-04 EMin= 1.43460295D-04 Quartic linear search produced a step of 0.88931. Iteration 1 RMS(Cart)= 0.07316700 RMS(Int)= 0.07978263 Iteration 2 RMS(Cart)= 0.05354965 RMS(Int)= 0.04175358 Iteration 3 RMS(Cart)= 0.05336688 RMS(Int)= 0.00422269 Iteration 4 RMS(Cart)= 0.00554592 RMS(Int)= 0.00154538 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00154538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92302 0.00126 -0.00061 -0.00014 -0.00075 1.92227 R2 1.92155 0.00161 -0.00148 -0.00028 -0.00176 1.91979 R3 1.92019 0.00165 -0.00232 -0.00059 -0.00291 1.91729 R4 7.70090 -0.00027 -0.35678 -0.26375 -0.62053 7.08037 R5 2.24385 0.00235 -0.00556 -0.00053 -0.00609 2.23776 R6 2.24493 0.00254 -0.00571 -0.00022 -0.00593 2.23900 R7 2.24233 0.00215 -0.00530 -0.00050 -0.00581 2.23653 A1 1.82181 0.00248 -0.01393 0.00021 -0.01395 1.80786 A2 1.83825 0.00065 -0.00369 0.00154 -0.00204 1.83621 A3 2.69594 -0.00133 0.00388 -0.00315 0.00049 2.69643 A4 1.84846 -0.00048 0.00280 0.00113 0.00409 1.85254 A5 1.75474 -0.00117 0.01328 0.00442 0.01743 1.77216 A6 1.26662 -0.00085 -0.00856 -0.00929 -0.01774 1.24889 A7 0.85577 0.00019 0.01228 0.01151 0.02842 0.88419 A8 2.72401 -0.00031 -0.02793 -0.02308 -0.05439 2.66961 A9 1.31175 0.00011 0.00273 0.00283 0.00407 1.31582 A10 2.09225 -0.00026 -0.00052 -0.00054 0.00309 2.09534 A11 2.09523 0.00013 0.00105 0.00036 0.00015 2.09538 A12 2.09569 0.00014 -0.00052 0.00015 -0.00326 2.09243 D1 -2.29134 0.00016 -0.00255 -0.00418 -0.00743 -2.29877 D2 2.75771 -0.00009 -0.08964 -0.07297 -0.16165 2.59605 D3 0.43777 -0.00027 -0.04221 -0.04140 -0.08380 0.35397 D4 1.07172 0.00006 -0.03179 -0.02008 -0.05266 1.01906 D5 -0.16242 -0.00018 -0.11888 -0.08888 -0.20688 -0.36930 D6 -2.48235 -0.00036 -0.07145 -0.05731 -0.12903 -2.61138 D7 -0.73508 0.00035 -0.03016 -0.01897 -0.04981 -0.78489 D8 -1.96922 0.00010 -0.11725 -0.08776 -0.20403 -2.17326 D9 1.99403 -0.00008 -0.06982 -0.05619 -0.12618 1.86784 Item Value Threshold Converged? Maximum Force 0.002542 0.000015 NO RMS Force 0.001117 0.000010 NO Maximum Displacement 0.295265 0.000060 NO RMS Displacement 0.172926 0.000040 NO Predicted change in Energy=-1.152576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.272938 0.163380 -0.033410 2 1 0 -6.888457 -0.778120 -0.011292 3 1 0 -6.745402 0.653422 0.683271 4 1 0 -6.972399 0.552801 -0.920771 5 5 0 -9.739038 2.785450 -1.073306 6 1 0 -8.555465 2.819931 -1.088533 7 1 0 -10.359420 3.779506 -0.897826 8 1 0 -10.304410 1.759705 -1.243371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017221 0.000000 3 H 1.015907 1.597559 0.000000 4 H 1.014585 1.614171 1.623146 0.000000 5 B 3.746769 4.685373 4.073446 3.558410 0.000000 6 H 3.132957 4.109177 3.333074 2.770220 1.184173 7 H 4.832179 5.797024 5.033230 4.678041 1.184827 8 H 3.633466 4.430272 4.195515 3.558509 1.183520 6 7 8 6 H 0.000000 7 H 2.052172 0.000000 8 H 2.051063 2.049884 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 7 0 1.619435 0.057554 -0.069142 2 1 0 2.535381 0.485168 0.044558 3 1 0 1.822490 -0.820041 -0.538891 4 1 0 1.321622 -0.187161 0.869369 5 5 0 -2.126198 0.014655 0.012576 6 1 0 -1.356585 -0.765618 0.461060 7 1 0 -3.185995 -0.350649 -0.371089 8 1 0 -1.841968 1.162149 -0.043894 --------------------------------------------------------------------- Rotational constants (GHZ): 111.5217579 4.3948229 4.3345581 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 30.4528449910 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= 2.12D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999380 0.035211 0.000105 0.000430 Ang= 4.04 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) = -83.1734587477 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0094 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 7 0.000686331 -0.003682672 0.003031246 2 1 -0.001709204 -0.003041171 -0.001397221 3 1 0.000276206 0.004329530 0.000733600 4 1 0.000586907 0.002452125 -0.001991826 5 5 -0.000229135 -0.001310341 0.000455719 6 1 0.003757658 0.000664474 -0.000709613 7 1 -0.001846576 0.003664294 0.001021005 8 1 -0.001522187 -0.003076240 -0.001142910 ------------------------------------------------------------------- Cartesian Forces: Max 0.004329530 RMS 0.002189331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004192371 RMS 0.001851531 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.51D-04 DEPred=-1.15D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-01 DXNew= 1.4929D+00 2.2153D+00 Trust test= 1.31D+00 RLast= 7.38D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00274 0.00835 0.01094 0.03342 Eigenvalues --- 0.04975 0.12241 0.15149 0.16001 0.16073 Eigenvalues --- 0.17234 0.18011 0.26187 0.26195 0.38492 Eigenvalues --- 0.47692 0.47768 0.88628 RFO step: Lambda=-2.13828434D-04 EMin= 1.27779095D-04 Quartic linear search produced a step of 0.31873. Iteration 1 RMS(Cart)= 0.06988978 RMS(Int)= 0.03988206 Iteration 2 RMS(Cart)= 0.05331124 RMS(Int)= 0.00236868 Iteration 3 RMS(Cart)= 0.00268726 RMS(Int)= 0.00140169 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00140169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92227 0.00214 -0.00024 -0.00005 -0.00029 1.92198 R2 1.91979 0.00275 -0.00056 0.00013 -0.00043 1.91936 R3 1.91729 0.00286 -0.00093 -0.00015 -0.00107 1.91621 R4 7.08037 -0.00004 -0.19778 -0.21212 -0.40991 6.67046 R5 2.23776 0.00378 -0.00194 0.00147 -0.00047 2.23729 R6 2.23900 0.00419 -0.00189 0.00227 0.00038 2.23937 R7 2.23653 0.00356 -0.00185 0.00161 -0.00024 2.23628 A1 1.80786 0.00403 -0.00445 0.00669 0.00216 1.81002 A2 1.83621 0.00090 -0.00065 0.00460 0.00387 1.84007 A3 2.69643 -0.00207 0.00016 -0.00695 -0.00686 2.68957 A4 1.85254 -0.00089 0.00130 0.00087 0.00225 1.85479 A5 1.77216 -0.00199 0.00555 0.00107 0.00651 1.77868 A6 1.24889 -0.00128 -0.00565 -0.01191 -0.01763 1.23126 A7 0.88419 0.00073 0.00906 0.02088 0.03429 0.91848 A8 2.66961 -0.00064 -0.01734 -0.03075 -0.05064 2.61897 A9 1.31582 0.00012 0.00130 0.00294 0.00330 1.31912 A10 2.09534 -0.00075 0.00098 0.00217 0.00705 2.10238 A11 2.09538 0.00038 0.00005 -0.00086 -0.00228 2.09310 A12 2.09243 0.00036 -0.00104 -0.00143 -0.00498 2.08744 D1 -2.29877 0.00034 -0.00237 0.00322 0.00002 -2.29875 D2 2.59605 -0.00014 -0.05152 -0.08369 -0.13425 2.46180 D3 0.35397 -0.00053 -0.02671 -0.04923 -0.07609 0.27788 D4 1.01906 0.00015 -0.01678 -0.00893 -0.02657 0.99250 D5 -0.36930 -0.00033 -0.06594 -0.09585 -0.16083 -0.53014 D6 -2.61138 -0.00071 -0.04113 -0.06138 -0.10268 -2.71406 D7 -0.78489 0.00068 -0.01588 -0.00798 -0.02465 -0.80955 D8 -2.17326 0.00020 -0.06503 -0.09490 -0.15892 -2.33218 D9 1.86784 -0.00019 -0.04022 -0.06043 -0.10077 1.76708 Item Value Threshold Converged? Maximum Force 0.004192 0.000015 NO RMS Force 0.001852 0.000010 NO Maximum Displacement 0.206308 0.000060 NO RMS Displacement 0.118770 0.000040 NO Predicted change in Energy=-1.521781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.349901 0.239583 -0.043510 2 1 0 -6.980409 -0.707425 -0.010749 3 1 0 -6.789753 0.740245 0.639996 4 1 0 -7.081572 0.602585 -0.951507 5 5 0 -9.656938 2.714925 -1.048572 6 1 0 -8.475276 2.773794 -1.091948 7 1 0 -10.297933 3.681132 -0.803917 8 1 0 -10.205746 1.691236 -1.275032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017066 0.000000 3 H 1.015681 1.598614 0.000000 4 H 1.014016 1.615979 1.623880 0.000000 5 B 3.529856 4.466919 3.869285 3.332253 0.000000 6 H 2.964441 3.939861 3.158470 2.583850 1.183922 7 H 4.594928 5.558284 4.800107 4.454684 1.185026 8 H 3.432170 4.213643 4.029978 3.324198 1.183390 6 7 8 6 H 0.000000 7 H 2.056284 0.000000 8 H 2.049384 2.046981 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 7 0 1.523897 0.050872 -0.078037 2 1 0 2.436727 0.491639 0.004959 3 1 0 1.733143 -0.865207 -0.463553 4 1 0 1.212482 -0.105959 0.874146 5 5 0 -2.004570 0.013972 0.013852 6 1 0 -1.264229 -0.754868 0.526154 7 1 0 -3.039547 -0.353952 -0.430829 8 1 0 -1.723006 1.162386 -0.033878 --------------------------------------------------------------------- Rotational constants (GHZ): 109.2351651 4.9238456 4.8492725 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 31.1032293830 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= 2.10D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999735 0.023031 0.000203 0.000476 Ang= 2.64 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) = -83.1736937147 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0094 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 7 0.000495448 -0.003909648 0.003636518 2 1 -0.001733787 -0.003074002 -0.001264252 3 1 0.000576255 0.004373278 0.000570511 4 1 0.000629489 0.002391015 -0.002219991 5 5 -0.000713534 -0.001838009 -0.000310862 6 1 0.003608853 0.001463644 -0.000830483 7 1 -0.001440666 0.003667117 0.001817665 8 1 -0.001422058 -0.003073395 -0.001399108 ------------------------------------------------------------------- Cartesian Forces: Max 0.004373278 RMS 0.002288796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004144484 RMS 0.001917317 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.35D-04 DEPred=-1.52D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-01 DXNew= 2.5107D+00 1.5566D+00 Trust test= 1.54D+00 RLast= 5.19D-01 DXMaxT set to 1.56D+00 ITU= 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00323 0.00787 0.01196 0.03350 Eigenvalues --- 0.04984 0.10690 0.15825 0.15997 0.16158 Eigenvalues --- 0.17489 0.24342 0.26187 0.26312 0.32536 Eigenvalues --- 0.47692 0.47723 0.51495 RFO step: Lambda=-9.18726632D-04 EMin= 4.18352948D-05 Quartic linear search produced a step of 1.80256. Iteration 1 RMS(Cart)= 0.11527058 RMS(Int)= 0.13557678 Iteration 2 RMS(Cart)= 0.07141214 RMS(Int)= 0.08171513 Iteration 3 RMS(Cart)= 0.05300710 RMS(Int)= 0.04465910 Iteration 4 RMS(Cart)= 0.05330809 RMS(Int)= 0.01350174 Iteration 5 RMS(Cart)= 0.00715693 RMS(Int)= 0.01251123 Iteration 6 RMS(Cart)= 0.00000124 RMS(Int)= 0.01251123 Iteration 7 RMS(Cart)= 0.00000005 RMS(Int)= 0.01251123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92198 0.00219 -0.00053 0.00038 -0.00015 1.92183 R2 1.91936 0.00286 -0.00077 0.00233 0.00156 1.92092 R3 1.91621 0.00301 -0.00194 0.00262 0.00068 1.91689 R4 6.67046 0.00034 -0.73888 -0.08694 -0.82582 5.84464 R5 2.23729 0.00371 -0.00086 0.01418 0.01332 2.25061 R6 2.23937 0.00414 0.00068 0.01672 0.01739 2.25677 R7 2.23628 0.00359 -0.00044 0.01381 0.01337 2.24966 A1 1.81002 0.00394 0.00389 0.04635 0.04994 1.85996 A2 1.84007 0.00079 0.00697 0.02269 0.02823 1.86831 A3 2.68957 -0.00204 -0.01237 -0.02944 -0.04169 2.64788 A4 1.85479 -0.00096 0.00405 0.00055 0.00407 1.85886 A5 1.77868 -0.00191 0.01174 -0.01841 -0.00677 1.77190 A6 1.23126 -0.00123 -0.03177 -0.02598 -0.05905 1.17221 A7 0.91848 0.00138 0.06180 0.05375 0.15186 1.07034 A8 2.61897 -0.00176 -0.09129 -0.05611 -0.15481 2.46416 A9 1.31912 0.00015 0.00595 0.00324 0.00434 1.32345 A10 2.10238 -0.00153 0.01270 0.01692 0.06568 2.16806 A11 2.09310 0.00077 -0.00411 -0.00811 -0.03024 2.06285 A12 2.08744 0.00076 -0.00898 -0.00984 -0.04133 2.04612 D1 -2.29875 0.00042 0.00003 0.06427 0.05241 -2.24634 D2 2.46180 -0.00020 -0.24200 -0.11555 -0.34564 2.11617 D3 0.27788 -0.00057 -0.13717 -0.04931 -0.18711 0.09076 D4 0.99250 0.00016 -0.04789 0.08139 0.02197 1.01447 D5 -0.53014 -0.00045 -0.28991 -0.09843 -0.37608 -0.90621 D6 -2.71406 -0.00083 -0.18508 -0.03220 -0.21755 -2.93161 D7 -0.80955 0.00075 -0.04444 0.07850 0.02242 -0.78712 D8 -2.33218 0.00014 -0.28647 -0.10132 -0.37562 -2.70780 D9 1.76708 -0.00024 -0.18164 -0.03508 -0.21710 1.54998 Item Value Threshold Converged? Maximum Force 0.004144 0.000015 NO RMS Force 0.001917 0.000010 NO Maximum Displacement 0.477778 0.000060 NO RMS Displacement 0.258851 0.000040 NO Predicted change in Energy=-7.464925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.497519 0.389191 -0.055023 2 1 0 -7.193245 -0.579915 -0.004862 3 1 0 -6.882253 0.918238 0.557221 4 1 0 -7.311128 0.710908 -0.998801 5 5 0 -9.472049 2.578982 -0.988710 6 1 0 -8.309712 2.729855 -1.199960 7 1 0 -10.191946 3.428302 -0.556750 8 1 0 -9.979676 1.560514 -1.338353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.016988 0.000000 3 H 1.016506 1.630066 0.000000 4 H 1.014376 1.633412 1.627305 0.000000 5 B 3.092850 4.017403 3.443111 2.856463 0.000000 6 H 2.729331 3.691793 2.899532 2.261368 1.190972 7 H 4.092416 5.036129 4.300631 3.984816 1.194231 8 H 3.029857 3.758169 3.687784 2.821042 1.190467 6 7 8 6 H 0.000000 7 H 2.108163 0.000000 8 H 2.043353 2.035827 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 7 0 1.336508 0.035613 -0.092673 2 1 0 2.229033 0.522055 -0.060458 3 1 0 1.540219 -0.927328 -0.346707 4 1 0 0.975561 0.013447 0.855054 5 5 0 -1.754348 0.005701 0.014270 6 1 0 -1.150965 -0.743218 0.716741 7 1 0 -2.705058 -0.304507 -0.638500 8 1 0 -1.472607 1.161757 0.051230 --------------------------------------------------------------------- Rotational constants (GHZ): 99.9201080 6.3164182 6.2173202 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 32.5609610565 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= 2.07D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999687 0.024848 0.001776 0.002309 Ang= 2.87 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) = -83.1745373057 A.U. after 11 cycles NFock= 11 Conv=0.69D-09 -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 7 -0.001371613 0.000246118 0.002862870 2 1 -0.000406240 -0.000345535 0.000197766 3 1 0.001346879 0.000004677 -0.000299568 4 1 0.000837828 -0.000319913 -0.000914901 5 5 -0.004931505 -0.005804953 -0.006406996 6 1 -0.000566492 0.005318936 0.001426690 7 1 0.004938507 0.001440528 0.003882000 8 1 0.000152636 -0.000539859 -0.000747861 ------------------------------------------------------------------- Cartesian Forces: Max 0.006406996 RMS 0.002784846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009446666 RMS 0.002360659 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.44D-04 DEPred=-7.46D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 2.6179D+00 3.3946D+00 Trust test= 1.13D+00 RLast= 1.13D+00 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00366 0.00814 0.01132 0.03736 Eigenvalues --- 0.04991 0.11001 0.15827 0.16046 0.16209 Eigenvalues --- 0.17006 0.25203 0.26201 0.26515 0.40338 Eigenvalues --- 0.47692 0.47719 0.60310 RFO step: Lambda=-9.14617365D-04 EMin= 1.21535268D-04 Quartic linear search produced a step of 0.14357. Iteration 1 RMS(Cart)= 0.10082909 RMS(Int)= 0.05125376 Iteration 2 RMS(Cart)= 0.05304298 RMS(Int)= 0.01351762 Iteration 3 RMS(Cart)= 0.01815511 RMS(Int)= 0.00409932 Iteration 4 RMS(Cart)= 0.00000414 RMS(Int)= 0.00409932 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00409932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92183 0.00022 -0.00002 0.00086 0.00084 1.92267 R2 1.92092 0.00064 0.00022 0.00201 0.00223 1.92315 R3 1.91689 0.00090 0.00010 0.00177 0.00186 1.91876 R4 5.84464 0.00111 -0.11856 -0.34885 -0.46741 5.37723 R5 2.25061 -0.00013 0.00191 0.00635 0.00826 2.25887 R6 2.25677 -0.00055 0.00250 0.00672 0.00921 2.26598 R7 2.24966 0.00062 0.00192 0.00761 0.00953 2.25919 A1 1.85996 -0.00033 0.00717 0.01824 0.02533 1.88529 A2 1.86831 -0.00088 0.00405 0.00924 0.01272 1.88102 A3 2.64788 -0.00067 -0.00599 -0.02174 -0.02762 2.62026 A4 1.85886 -0.00028 0.00058 -0.00293 -0.00243 1.85643 A5 1.77190 0.00102 -0.00097 0.00412 0.00310 1.77500 A6 1.17221 0.00094 -0.00848 -0.02112 -0.03010 1.14211 A7 1.07034 0.00435 0.02180 0.06779 0.10064 1.17098 A8 2.46416 -0.00945 -0.02223 -0.09410 -0.11686 2.34730 A9 1.32345 -0.00008 0.00062 0.01426 0.01503 1.33848 A10 2.16806 -0.00469 0.00943 -0.00322 0.01771 2.18577 A11 2.06285 0.00275 -0.00434 -0.00419 -0.01610 2.04675 A12 2.04612 0.00268 -0.00593 0.00577 -0.00625 2.03986 D1 -2.24634 -0.00079 0.00752 -0.04412 -0.04143 -2.28777 D2 2.11617 0.00060 -0.04962 -0.12724 -0.17278 1.94338 D3 0.09076 -0.00058 -0.02686 -0.12389 -0.15026 -0.05950 D4 1.01447 -0.00111 0.00315 -0.05764 -0.05920 0.95527 D5 -0.90621 0.00029 -0.05399 -0.14076 -0.19055 -1.09676 D6 -2.93161 -0.00090 -0.03123 -0.13741 -0.16803 -3.09965 D7 -0.78712 -0.00051 0.00322 -0.05053 -0.05199 -0.83911 D8 -2.70780 0.00088 -0.05393 -0.13365 -0.18334 -2.89114 D9 1.54998 -0.00030 -0.03117 -0.13030 -0.16082 1.38916 Item Value Threshold Converged? Maximum Force 0.009447 0.000015 NO RMS Force 0.002361 0.000010 NO Maximum Displacement 0.312764 0.000060 NO RMS Displacement 0.151503 0.000040 NO Predicted change in Energy=-7.010439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.581108 0.477810 -0.058554 2 1 0 -7.325708 -0.504053 0.018175 3 1 0 -6.917063 1.019636 0.490225 4 1 0 -7.448900 0.757824 -1.025546 5 5 0 -9.369807 2.498996 -0.959811 6 1 0 -8.230002 2.729140 -1.236800 7 1 0 -10.117443 3.262795 -0.416204 8 1 0 -9.847500 1.493928 -1.396723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017433 0.000000 3 H 1.017688 1.646648 0.000000 4 H 1.015362 1.642213 1.627561 0.000000 5 B 2.845506 3.762060 3.210461 2.593431 0.000000 6 H 2.622559 3.584166 2.762033 2.130923 1.195343 7 H 3.783788 4.708673 4.011958 3.710431 1.199107 8 H 2.821298 3.514725 3.517525 2.536317 1.195510 6 7 8 6 H 0.000000 7 H 2.126170 0.000000 8 H 2.041476 2.040386 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 7 0 1.230071 0.025296 -0.099040 2 1 0 2.108529 0.538412 -0.112922 3 1 0 1.438330 -0.959514 -0.248927 4 1 0 0.844105 0.096798 0.837377 5 5 0 -1.613131 0.003238 0.013288 6 1 0 -1.110796 -0.750128 0.793637 7 1 0 -2.482548 -0.281678 -0.761822 8 1 0 -1.342464 1.162851 0.119497 --------------------------------------------------------------------- Rotational constants (GHZ): 94.0308253 7.3781191 7.2595469 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 33.5433464633 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= 2.01D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.012593 0.002288 0.001323 Ang= 1.47 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) = -83.1756225604 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0101 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 7 -0.001058524 0.004027896 0.001449471 2 1 -0.000526534 0.001013201 0.001121364 3 1 0.001089830 -0.002620631 -0.000528143 4 1 0.001450252 -0.002513809 0.000460134 5 5 -0.005726201 -0.008629039 -0.007486104 6 1 -0.002736309 0.006626017 0.002300984 7 1 0.007462738 -0.000141479 0.003719564 8 1 0.000044748 0.002237845 -0.001037270 ------------------------------------------------------------------- Cartesian Forces: Max 0.008629039 RMS 0.003733777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012038480 RMS 0.003330163 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.09D-03 DEPred=-7.01D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 6.56D-01 DXNew= 4.4028D+00 1.9677D+00 Trust test= 1.55D+00 RLast= 6.56D-01 DXMaxT set to 2.62D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.06450 0.00048 0.00387 0.00824 0.01123 Eigenvalues --- 0.04732 0.07037 0.09439 0.14014 0.16049 Eigenvalues --- 0.16602 0.16917 0.26077 0.26163 0.33244 Eigenvalues --- 0.47452 0.47695 0.49953 RFO step: Lambda=-6.75484297D-02 EMin=-6.44982444D-02 I= 1 Eig= -6.45D-02 Dot1= 8.57D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.57D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.10D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.15771678 RMS(Int)= 0.02575643 Iteration 2 RMS(Cart)= 0.03153818 RMS(Int)= 0.01331097 Iteration 3 RMS(Cart)= 0.00167392 RMS(Int)= 0.01327228 Iteration 4 RMS(Cart)= 0.00007881 RMS(Int)= 0.01327221 Iteration 5 RMS(Cart)= 0.00000510 RMS(Int)= 0.01327221 Iteration 6 RMS(Cart)= 0.00000031 RMS(Int)= 0.01327221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92267 -0.00103 0.00000 -0.00461 -0.00461 1.91806 R2 1.92315 -0.00097 0.00000 -0.00861 -0.00861 1.91454 R3 1.91876 -0.00094 0.00000 -0.01486 -0.01486 1.90389 R4 5.37723 0.00146 0.00000 0.02494 0.02494 5.40217 R5 2.25887 -0.00187 0.00000 -0.01372 -0.01372 2.24515 R6 2.26598 -0.00306 0.00000 -0.04946 -0.04946 2.21653 R7 2.25919 -0.00152 0.00000 -0.03225 -0.03225 2.22694 A1 1.88529 -0.00218 0.00000 -0.05861 -0.05991 1.82538 A2 1.88102 -0.00247 0.00000 -0.08132 -0.07636 1.80466 A3 2.62026 -0.00063 0.00000 -0.05168 -0.05381 2.56645 A4 1.85643 0.00023 0.00000 -0.00429 -0.01614 1.84029 A5 1.77500 0.00280 0.00000 0.10606 0.10740 1.88239 A6 1.14211 0.00308 0.00000 0.13853 0.13968 1.28179 A7 1.17098 0.00660 0.00000 0.14961 0.15046 1.32144 A8 2.34730 -0.01204 0.00000 -0.25156 -0.24326 2.10404 A9 1.33848 0.00245 0.00000 0.24576 0.26945 1.60793 A10 2.18577 -0.00546 0.00000 -0.15770 -0.16538 2.02039 A11 2.04675 0.00427 0.00000 0.08516 0.04179 2.08854 A12 2.03986 0.00192 0.00000 0.04931 0.06929 2.10915 D1 -2.28777 -0.00129 0.00000 -0.07108 -0.08188 -2.36966 D2 1.94338 0.00095 0.00000 0.02638 0.01986 1.96324 D3 -0.05950 -0.00183 0.00000 -0.23402 -0.21390 -0.27340 D4 0.95527 -0.00111 0.00000 0.00789 -0.00021 0.95505 D5 -1.09676 0.00113 0.00000 0.10536 0.10153 -0.99524 D6 -3.09965 -0.00165 0.00000 -0.15504 -0.13223 3.05131 D7 -0.83911 -0.00051 0.00000 0.04232 0.02604 -0.81307 D8 -2.89114 0.00173 0.00000 0.13978 0.12778 -2.76336 D9 1.38916 -0.00105 0.00000 -0.12062 -0.10598 1.28318 Item Value Threshold Converged? Maximum Force 0.012038 0.000015 NO RMS Force 0.003330 0.000010 NO Maximum Displacement 0.421988 0.000060 NO RMS Displacement 0.177744 0.000040 NO Predicted change in Energy=-1.965518D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.561137 0.498878 -0.016528 2 1 0 -7.348977 -0.485308 0.112240 3 1 0 -6.854690 0.984902 0.523051 4 1 0 -7.323040 0.664755 -0.981331 5 5 0 -9.414171 2.445951 -0.989848 6 1 0 -8.356343 2.833741 -1.366889 7 1 0 -9.981012 3.153778 -0.245904 8 1 0 -9.998159 1.639378 -1.620029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.014995 0.000000 3 H 1.013130 1.604558 0.000000 4 H 1.007497 1.587204 1.607797 0.000000 5 B 2.858703 3.751254 3.312774 2.746919 0.000000 6 H 2.812012 3.770768 3.040566 2.433284 1.188083 7 H 3.599570 4.505421 3.881908 3.714957 1.172936 8 H 3.132258 3.812245 3.860380 2.917892 1.178444 6 7 8 6 H 0.000000 7 H 1.999645 0.000000 8 H 2.046007 2.044974 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 7 0 1.238892 0.005550 -0.096168 2 1 0 2.086830 0.531854 -0.281154 3 1 0 1.550055 -0.953710 0.000939 4 1 0 0.979925 0.298838 0.832254 5 5 0 -1.618545 0.012882 -0.011398 6 1 0 -1.297034 -0.545196 0.986962 7 1 0 -2.239337 -0.625427 -0.774915 8 1 0 -1.659959 1.190383 -0.033918 --------------------------------------------------------------------- Rotational constants (GHZ): 85.8581188 7.2112875 7.1153829 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 33.3452596062 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= 1.91D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993275 0.115133 0.006398 -0.010383 Ang= 13.30 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) = -83.1783875978 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0094 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 7 -0.002128007 -0.000127827 0.001176296 2 1 -0.005078075 -0.005041409 0.004173874 3 1 0.001924454 0.004634663 0.002684011 4 1 0.001748030 0.004867652 -0.009264897 5 5 0.004228691 0.008528041 -0.013661253 6 1 0.005741799 -0.003381482 0.000485481 7 1 -0.004743435 -0.000808426 0.013792072 8 1 -0.001693457 -0.008671212 0.000614415 ------------------------------------------------------------------- Cartesian Forces: Max 0.013792072 RMS 0.005892140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016998304 RMS 0.005966436 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 ITU= 0 1 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00104 0.00462 0.00870 0.01113 0.03233 Eigenvalues --- 0.05492 0.07620 0.09244 0.14564 0.16178 Eigenvalues --- 0.16590 0.19020 0.26093 0.26426 0.34230 Eigenvalues --- 0.47669 0.47835 0.52563 RFO step: Lambda=-7.32161679D-03 EMin= 1.03797354D-03 Quartic linear search produced a step of -0.26370. Iteration 1 RMS(Cart)= 0.13656878 RMS(Int)= 0.04255573 Iteration 2 RMS(Cart)= 0.07202524 RMS(Int)= 0.01015565 Iteration 3 RMS(Cart)= 0.00241792 RMS(Int)= 0.00991793 Iteration 4 RMS(Cart)= 0.00006994 RMS(Int)= 0.00991785 Iteration 5 RMS(Cart)= 0.00000331 RMS(Int)= 0.00991785 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00991785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91806 0.00436 0.00121 0.00374 0.00495 1.92302 R2 1.91454 0.00499 0.00227 0.00776 0.01003 1.92457 R3 1.90389 0.01009 0.00392 0.01238 0.01630 1.92019 R4 5.40217 -0.00566 -0.00658 -0.36999 -0.37656 5.02560 R5 2.24515 0.00385 0.00362 0.02209 0.02571 2.27086 R6 2.21653 0.01055 0.01304 0.02171 0.03475 2.25128 R7 2.22694 0.00645 0.00850 0.02586 0.03436 2.26130 A1 1.82538 0.00426 0.01580 0.05211 0.06790 1.89328 A2 1.80466 0.00280 0.02014 0.01345 0.03379 1.83845 A3 2.56645 -0.00366 0.01419 -0.10117 -0.08702 2.47943 A4 1.84029 0.00014 0.00426 -0.01742 -0.01002 1.83027 A5 1.88239 -0.00087 -0.02832 0.04081 0.01174 1.89413 A6 1.28179 -0.00253 -0.03683 0.02274 -0.01312 1.26867 A7 1.32144 -0.00954 -0.03968 0.25311 0.21988 1.54132 A8 2.10404 -0.01700 0.06415 -0.37648 -0.31490 1.78914 A9 1.60793 -0.00805 -0.07105 0.09908 0.02097 1.62890 A10 2.02039 0.00590 0.04361 -0.02172 0.04966 2.07004 A11 2.08854 0.00113 -0.01102 -0.01541 -0.02556 2.06299 A12 2.10915 0.00644 -0.01827 0.04738 0.00465 2.11380 D1 -2.36966 -0.00234 0.02159 -0.04291 -0.02998 -2.39964 D2 1.96324 -0.00476 -0.00524 -0.16740 -0.15580 1.80744 D3 -0.27340 0.00203 0.05641 -0.11242 -0.06406 -0.33746 D4 0.95505 -0.00017 0.00006 0.02728 0.01766 0.97271 D5 -0.99524 -0.00259 -0.02677 -0.09721 -0.10816 -1.10340 D6 3.05131 0.00420 0.03487 -0.04224 -0.01641 3.03489 D7 -0.81307 0.00015 -0.00687 0.04968 0.03502 -0.77805 D8 -2.76336 -0.00227 -0.03369 -0.07482 -0.09079 -2.85416 D9 1.28318 0.00452 0.02795 -0.01984 0.00095 1.28413 Item Value Threshold Converged? Maximum Force 0.016998 0.000015 NO RMS Force 0.005966 0.000010 NO Maximum Displacement 0.527979 0.000060 NO RMS Displacement 0.193554 0.000040 NO Predicted change in Energy=-5.485869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.634122 0.582496 -0.018817 2 1 0 -7.532998 -0.417842 0.138158 3 1 0 -6.916136 1.067421 0.516494 4 1 0 -7.378056 0.729178 -0.991145 5 5 0 -9.311190 2.390320 -1.014710 6 1 0 -8.368179 2.930566 -1.527462 7 1 0 -9.781548 2.874383 -0.033028 8 1 0 -9.915300 1.579553 -1.654729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017617 0.000000 3 H 1.018437 1.652169 0.000000 4 H 1.016123 1.617092 1.612685 0.000000 5 B 2.659434 3.518074 3.135432 2.548913 0.000000 6 H 2.885877 3.831926 3.123699 2.472669 1.201687 7 H 3.140762 3.990493 3.431861 3.361052 1.191324 8 H 2.978944 3.588787 3.737843 2.757007 1.196628 6 7 8 6 H 0.000000 7 H 2.057693 0.000000 8 H 2.057916 2.079517 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 7 0 1.151062 -0.003185 -0.075671 2 1 0 1.949599 0.561669 -0.356427 3 1 0 1.475700 -0.949908 0.112847 4 1 0 0.869418 0.361068 0.830145 5 5 0 -1.507736 0.005534 -0.018200 6 1 0 -1.449878 -0.455951 1.089832 7 1 0 -1.787779 -0.716985 -0.923073 8 1 0 -1.575815 1.194731 -0.132627 --------------------------------------------------------------------- Rotational constants (GHZ): 77.7369428 8.2635749 8.1900068 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 34.0526237908 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= 1.72D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999254 0.035874 0.013752 -0.003888 Ang= 4.43 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) = -83.1848454746 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0107 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 7 -0.000214900 0.009517975 -0.009002402 2 1 -0.003157972 0.001296163 0.003719162 3 1 -0.001770470 -0.002662578 0.002035115 4 1 0.001936915 -0.001002269 -0.001933796 5 5 0.000451888 -0.000465960 -0.002270965 6 1 0.001180332 -0.003380255 0.002782873 7 1 0.000509632 -0.002674403 0.001787119 8 1 0.001064575 -0.000628674 0.002882895 ------------------------------------------------------------------- Cartesian Forces: Max 0.009517975 RMS 0.003333013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008822445 RMS 0.003209089 Search for a local minimum. Step number 13 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 12 13 DE= -6.46D-03 DEPred=-5.49D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.01D-01 DXNew= 4.4028D+00 1.8027D+00 Trust test= 1.18D+00 RLast= 6.01D-01 DXMaxT set to 2.62D+00 ITU= 1 0 1 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00375 0.01110 0.02842 0.03160 Eigenvalues --- 0.05608 0.07659 0.09680 0.12183 0.15022 Eigenvalues --- 0.16628 0.17532 0.26121 0.26237 0.35445 Eigenvalues --- 0.47527 0.47689 0.55697 RFO step: Lambda=-8.07714874D-03 EMin= 1.03172679D-03 Quartic linear search produced a step of 0.43557. Iteration 1 RMS(Cart)= 0.11152049 RMS(Int)= 0.10145214 Iteration 2 RMS(Cart)= 0.06435579 RMS(Int)= 0.06302406 Iteration 3 RMS(Cart)= 0.05278611 RMS(Int)= 0.02582342 Iteration 4 RMS(Cart)= 0.03507074 RMS(Int)= 0.00712155 Iteration 5 RMS(Cart)= 0.00002507 RMS(Int)= 0.00712152 Iteration 6 RMS(Cart)= 0.00000051 RMS(Int)= 0.00712152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92302 -0.00101 0.00216 -0.00225 -0.00010 1.92292 R2 1.92457 -0.00145 0.00437 -0.00480 -0.00043 1.92414 R3 1.92019 0.00219 0.00710 0.00517 0.01227 1.93247 R4 5.02560 -0.00882 -0.16402 -0.56659 -0.73061 4.29499 R5 2.27086 -0.00178 0.01120 -0.02093 -0.00974 2.26112 R6 2.25128 0.00018 0.01513 -0.00929 0.00585 2.25712 R7 2.26130 -0.00165 0.01497 -0.01781 -0.00284 2.25846 A1 1.89328 -0.00077 0.02957 -0.05274 -0.02701 1.86627 A2 1.83845 -0.00117 0.01472 0.00866 0.02894 1.86739 A3 2.47943 -0.00270 -0.03790 -0.01830 -0.05981 2.41962 A4 1.83027 0.00082 -0.00436 0.02096 0.01314 1.84341 A5 1.89413 0.00293 0.00511 0.05017 0.05207 1.94620 A6 1.26867 0.00300 -0.00571 0.07753 0.07478 1.34345 A7 1.54132 -0.00871 0.09577 -0.11249 -0.01644 1.52488 A8 1.78914 -0.00613 -0.13716 -0.11152 -0.24887 1.54027 A9 1.62890 -0.00441 0.00913 -0.02893 -0.01907 1.60983 A10 2.07004 0.00254 0.02163 -0.04454 -0.03187 2.03817 A11 2.06299 0.00194 -0.01113 0.07800 0.05392 2.11691 A12 2.11380 0.00107 0.00203 0.04046 0.01359 2.12740 D1 -2.39964 -0.00260 -0.01306 -0.15050 -0.16334 -2.56299 D2 1.80744 -0.00260 -0.06786 -0.06808 -0.12775 1.67969 D3 -0.33746 -0.00109 -0.02790 -0.07794 -0.10961 -0.44707 D4 0.97271 0.00095 0.00769 -0.00146 0.00564 0.97835 D5 -1.10340 0.00095 -0.04711 0.08096 0.04124 -1.06216 D6 3.03489 0.00246 -0.00715 0.07110 0.05938 3.09427 D7 -0.77805 -0.00005 0.01526 -0.03338 -0.02175 -0.79980 D8 -2.85416 -0.00005 -0.03955 0.04904 0.01385 -2.84031 D9 1.28413 0.00147 0.00041 0.03917 0.03199 1.31612 Item Value Threshold Converged? Maximum Force 0.008822 0.000015 NO RMS Force 0.003209 0.000010 NO Maximum Displacement 0.526430 0.000060 NO RMS Displacement 0.245870 0.000040 NO Predicted change in Energy=-7.953192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.778557 0.760895 -0.111264 2 1 0 -7.763575 -0.230467 0.117682 3 1 0 -7.068648 1.209015 0.464901 4 1 0 -7.447809 0.850153 -1.074790 5 5 0 -9.209579 2.283685 -1.005112 6 1 0 -8.251893 2.826336 -1.474223 7 1 0 -9.514103 2.595809 0.106859 8 1 0 -9.803365 1.440650 -1.609292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017566 0.000000 3 H 1.018209 1.635725 0.000000 4 H 1.022617 1.639951 1.625791 0.000000 5 B 2.272813 3.110074 2.810594 2.272378 0.000000 6 H 2.519474 3.480900 2.788547 2.170574 1.196536 7 H 2.535075 3.324500 2.834015 2.951809 1.194419 8 H 2.608832 3.152113 3.440147 2.486568 1.195125 6 7 8 6 H 0.000000 7 H 2.036207 0.000000 8 H 2.084570 2.088837 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 7 0 0.956706 0.007312 -0.052532 2 1 0 1.714841 0.592312 -0.396691 3 1 0 1.333665 -0.932105 0.057680 4 1 0 0.736990 0.328522 0.893139 5 5 0 -1.315931 0.001858 -0.024742 6 1 0 -1.246695 -0.540340 1.039647 7 1 0 -1.289585 -0.701538 -0.989716 8 1 0 -1.366505 1.192674 -0.112629 --------------------------------------------------------------------- Rotational constants (GHZ): 75.9534568 11.1428603 11.0283002 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 36.3818939740 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= 1.20D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 -0.022593 0.007813 -0.007556 Ang= -2.87 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) = -83.1894099097 A.U. after 11 cycles NFock= 11 Conv=0.84D-09 -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 7 0.007468073 0.006962138 -0.014771154 2 1 -0.006578679 0.000656300 0.000060756 3 1 -0.002804152 0.001198132 0.000666005 4 1 0.003955519 -0.005731173 0.005471357 5 5 0.017024676 -0.022086536 0.024043037 6 1 -0.003717360 0.004525197 -0.006148527 7 1 -0.010462093 0.007707860 -0.005906585 8 1 -0.004885985 0.006768082 -0.003414888 ------------------------------------------------------------------- Cartesian Forces: Max 0.024043037 RMS 0.009502703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031446189 RMS 0.008492644 Search for a local minimum. Step number 14 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 13 14 DE= -4.56D-03 DEPred=-7.95D-03 R= 5.74D-01 TightC=F SS= 1.41D+00 RLast= 8.22D-01 DXNew= 4.4028D+00 2.4672D+00 Trust test= 5.74D-01 RLast= 8.22D-01 DXMaxT set to 2.62D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00166 0.00434 0.01149 0.02504 0.03462 Eigenvalues --- 0.05899 0.08229 0.08561 0.13890 0.14818 Eigenvalues --- 0.16551 0.26020 0.26115 0.31169 0.36403 Eigenvalues --- 0.47685 0.47699 0.56170 RFO step: Lambda=-8.00257424D-03 EMin= 1.66442298D-03 Quartic linear search produced a step of -0.17073. Iteration 1 RMS(Cart)= 0.06966743 RMS(Int)= 0.03247101 Iteration 2 RMS(Cart)= 0.04639783 RMS(Int)= 0.00435557 Iteration 3 RMS(Cart)= 0.00006407 RMS(Int)= 0.00435531 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00435531 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00435531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92292 -0.00072 0.00002 -0.00095 -0.00094 1.92198 R2 1.92414 -0.00105 0.00007 -0.00165 -0.00158 1.92256 R3 1.93247 -0.00438 -0.00209 -0.00064 -0.00273 1.92973 R4 4.29499 -0.00415 0.12474 -0.49099 -0.36626 3.92874 R5 2.26112 0.00149 0.00166 0.00136 0.00302 2.26414 R6 2.25712 -0.00082 -0.00100 0.00479 0.00379 2.26091 R7 2.25846 -0.00062 0.00048 -0.00038 0.00010 2.25856 A1 1.86627 0.00472 0.00461 0.01946 0.02155 1.88782 A2 1.86739 -0.00551 -0.00494 0.02606 0.02330 1.89069 A3 2.41962 -0.00726 0.01021 -0.07123 -0.06304 2.35658 A4 1.84341 -0.00171 -0.00224 0.02450 0.02256 1.86596 A5 1.94620 0.00082 -0.00889 0.00567 -0.00558 1.94062 A6 1.34345 0.01026 -0.01277 0.06665 0.05551 1.39896 A7 1.52488 0.01755 0.00281 0.14632 0.14512 1.67001 A8 1.54027 0.03145 0.04249 -0.04474 -0.00327 1.53700 A9 1.60983 0.02032 0.00326 0.10446 0.10407 1.71390 A10 2.03817 0.00397 0.00544 0.02899 0.02931 2.06748 A11 2.11691 -0.00063 -0.00921 -0.01250 -0.03961 2.07731 A12 2.12740 -0.00055 -0.00232 -0.00816 -0.01412 2.11327 D1 -2.56299 -0.00207 0.02789 -0.11329 -0.08869 -2.65167 D2 1.67969 -0.00293 0.02181 -0.13693 -0.11481 1.56487 D3 -0.44707 -0.00300 0.01871 -0.12634 -0.10222 -0.54929 D4 0.97835 0.00276 -0.00096 0.05062 0.04517 1.02352 D5 -1.06216 0.00190 -0.00704 0.02697 0.01904 -1.04312 D6 3.09427 0.00183 -0.01014 0.03757 0.03164 3.12591 D7 -0.79980 0.00111 0.00371 0.00129 0.00049 -0.79931 D8 -2.84031 0.00024 -0.00236 -0.02236 -0.02564 -2.86595 D9 1.31612 0.00018 -0.00546 -0.01176 -0.01304 1.30307 Item Value Threshold Converged? Maximum Force 0.031446 0.000015 NO RMS Force 0.008493 0.000010 NO Maximum Displacement 0.196352 0.000060 NO RMS Displacement 0.090495 0.000040 NO Predicted change in Energy=-4.835805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.803664 0.808893 -0.143916 2 1 0 -7.867210 -0.169109 0.127939 3 1 0 -7.118674 1.261265 0.457081 4 1 0 -7.438949 0.854312 -1.096655 5 5 0 -9.118220 2.196289 -0.962026 6 1 0 -8.275812 2.850399 -1.507929 7 1 0 -9.436136 2.491904 0.152859 8 1 0 -9.778865 1.442122 -1.612592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017070 0.000000 3 H 1.017374 1.647608 0.000000 4 H 1.021171 1.652401 1.637767 0.000000 5 B 2.078997 2.889317 2.624179 2.153828 0.000000 6 H 2.500241 3.458388 2.779492 2.203145 1.198133 7 H 2.363380 3.089197 2.641525 2.869102 1.196423 8 H 2.541537 3.046299 3.375333 2.467168 1.195180 6 7 8 6 H 0.000000 7 H 2.057446 0.000000 8 H 2.062369 2.082384 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 7 0 0.887163 0.009110 -0.032166 2 1 0 1.603768 0.591888 -0.457932 3 1 0 1.261098 -0.931857 0.066843 4 1 0 0.707658 0.358151 0.910564 5 5 0 -1.191778 -0.005146 -0.037664 6 1 0 -1.309788 -0.517817 1.038796 7 1 0 -1.143962 -0.710470 -1.002888 8 1 0 -1.370028 1.172061 -0.141904 --------------------------------------------------------------------- Rotational constants (GHZ): 75.2212579 12.8057175 12.7009332 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 37.5287959800 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= 1.10D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.009428 0.007177 -0.003186 Ang= 1.41 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) = -83.1965070392 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0106 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 7 0.007863097 0.009312264 -0.021041977 2 1 -0.007576598 0.001822886 -0.000951594 3 1 -0.002709275 0.000856831 -0.000071318 4 1 0.007741435 -0.008204639 0.005983540 5 5 0.008494712 -0.017594040 0.025363030 6 1 0.000488506 0.001104060 -0.001518655 7 1 -0.011157305 0.010373783 -0.006638232 8 1 -0.003144572 0.002328854 -0.001124795 ------------------------------------------------------------------- Cartesian Forces: Max 0.025363030 RMS 0.009455101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036417998 RMS 0.008558004 Search for a local minimum. Step number 15 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 14 15 DE= -7.10D-03 DEPred=-4.84D-03 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 4.4028D+00 1.3847D+00 Trust test= 1.47D+00 RLast= 4.62D-01 DXMaxT set to 2.62D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00245 0.01094 0.02888 0.04751 Eigenvalues --- 0.06039 0.07924 0.08362 0.10353 0.14587 Eigenvalues --- 0.16477 0.24896 0.26200 0.27256 0.36315 Eigenvalues --- 0.47587 0.47711 0.56192 RFO step: Lambda=-3.12926695D-02 EMin= 1.82936849D-03 Quartic linear search produced a step of 1.30400. Iteration 1 RMS(Cart)= 0.12604489 RMS(Int)= 0.10294618 Iteration 2 RMS(Cart)= 0.06619244 RMS(Int)= 0.05901059 Iteration 3 RMS(Cart)= 0.05334142 RMS(Int)= 0.04366743 Iteration 4 RMS(Cart)= 0.00193022 RMS(Int)= 0.04363775 Iteration 5 RMS(Cart)= 0.00017137 RMS(Int)= 0.04363758 Iteration 6 RMS(Cart)= 0.00001824 RMS(Int)= 0.04363758 Iteration 7 RMS(Cart)= 0.00000199 RMS(Int)= 0.04363758 Iteration 8 RMS(Cart)= 0.00000022 RMS(Int)= 0.04363758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92198 -0.00153 -0.00122 -0.00412 -0.00534 1.91664 R2 1.92256 -0.00149 -0.00206 -0.01037 -0.01243 1.91013 R3 1.92973 -0.00318 -0.00356 -0.01667 -0.02023 1.90950 R4 3.92874 -0.00549 -0.47760 -0.09717 -0.57478 3.35396 R5 2.26414 0.00164 0.00394 -0.01483 -0.01090 2.25324 R6 2.26091 -0.00066 0.00494 -0.01168 -0.00675 2.25417 R7 2.25856 0.00088 0.00013 -0.02350 -0.02336 2.23520 A1 1.88782 0.00538 0.02810 -0.00424 -0.01807 1.86974 A2 1.89069 -0.00807 0.03038 -0.03675 0.01800 1.90869 A3 2.35658 -0.01036 -0.08220 -0.06893 -0.16707 2.18951 A4 1.86596 -0.00381 0.02941 0.01472 0.04146 1.90742 A5 1.94062 0.00159 -0.00728 -0.01850 -0.05734 1.88328 A6 1.39896 0.01696 0.07238 0.20204 0.28953 1.68849 A7 1.67001 0.00133 0.18924 -0.00077 0.11191 1.78192 A8 1.53700 0.03642 -0.00426 0.52450 0.41859 1.95559 A9 1.71390 0.00803 0.13570 0.15515 0.21129 1.92518 A10 2.06748 -0.00297 0.03822 0.01169 -0.04834 2.01914 A11 2.07731 -0.00269 -0.05165 -0.06689 -0.17319 1.90412 A12 2.11327 -0.00534 -0.01841 -0.10722 -0.23681 1.87646 D1 -2.65167 -0.00288 -0.11565 -0.07268 -0.16202 -2.81369 D2 1.56487 -0.00337 -0.14972 -0.13418 -0.26671 1.29816 D3 -0.54929 -0.00374 -0.13329 -0.11069 -0.24236 -0.79165 D4 1.02352 0.00316 0.05891 0.15717 0.21918 1.24270 D5 -1.04312 0.00266 0.02483 0.09566 0.11449 -0.92863 D6 3.12591 0.00230 0.04126 0.11916 0.13883 -3.01845 D7 -0.79931 0.00135 0.00064 0.06802 0.07304 -0.72627 D8 -2.86595 0.00086 -0.03343 0.00651 -0.03164 -2.89760 D9 1.30307 0.00049 -0.01701 0.03001 -0.00730 1.29577 Item Value Threshold Converged? Maximum Force 0.036418 0.000015 NO RMS Force 0.008558 0.000010 NO Maximum Displacement 0.311177 0.000060 NO RMS Displacement 0.157628 0.000040 NO Predicted change in Energy=-2.231054D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.775480 0.854044 -0.259414 2 1 0 -7.985258 -0.072590 0.095597 3 1 0 -7.184348 1.307722 0.423561 4 1 0 -7.274281 0.772518 -1.133022 5 5 0 -8.973986 2.038649 -0.816500 6 1 0 -8.307308 2.779945 -1.470531 7 1 0 -9.564535 2.538896 0.091191 8 1 0 -9.772333 1.516891 -1.516121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.014244 0.000000 3 H 1.010799 1.629195 0.000000 4 H 1.010464 1.652029 1.648478 0.000000 5 B 1.774838 2.503365 2.296695 2.142958 0.000000 6 H 2.336395 3.270081 2.648785 2.282722 1.192366 7 H 2.482411 3.051884 2.700286 3.140708 1.192853 8 H 2.450734 2.884046 3.240953 2.634599 1.182818 6 7 8 6 H 0.000000 7 H 2.019331 0.000000 8 H 1.934860 1.916018 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 7 0 0.793763 -0.018737 -0.012521 2 1 0 1.376164 -0.518177 -0.675891 3 1 0 1.112786 -0.271197 0.912791 4 1 0 0.911150 0.975942 -0.146202 5 5 0 -0.981005 -0.018880 0.003294 6 1 0 -1.225129 0.947475 0.657739 7 1 0 -1.425045 -1.047077 0.413826 8 1 0 -1.401243 0.138592 -1.091083 --------------------------------------------------------------------- Rotational constants (GHZ): 78.0807477 15.7548194 15.6529573 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 39.5818312327 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= 9.36D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.777977 0.627601 -0.017322 0.023845 Ang= 77.85 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) = -83.2144401843 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 7 -0.013045546 0.017678784 -0.009211711 2 1 -0.009242527 -0.001347999 -0.001351840 3 1 0.004951172 0.003593090 0.001496330 4 1 0.008414812 -0.005391962 -0.000724590 5 5 -0.005877827 -0.003225257 0.003676294 6 1 0.010360690 0.004355783 0.001114444 7 1 0.006412252 0.000398717 0.011471669 8 1 -0.001973026 -0.016061156 -0.006470597 ------------------------------------------------------------------- Cartesian Forces: Max 0.017678784 RMS 0.007797818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018797563 RMS 0.008403529 Search for a local minimum. Step number 16 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 15 16 DE= -1.79D-02 DEPred=-2.23D-02 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 4.4028D+00 3.0191D+00 Trust test= 8.04D-01 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00421 0.02400 0.03248 0.05886 Eigenvalues --- 0.06585 0.07054 0.08862 0.12502 0.14799 Eigenvalues --- 0.16083 0.20691 0.26209 0.26415 0.35317 Eigenvalues --- 0.47576 0.47713 0.56465 RFO step: Lambda=-1.76552139D-02 EMin= 2.13825419D-03 Quartic linear search produced a step of 0.03244. Iteration 1 RMS(Cart)= 0.09414887 RMS(Int)= 0.08467815 Iteration 2 RMS(Cart)= 0.05530120 RMS(Int)= 0.04666574 Iteration 3 RMS(Cart)= 0.05344773 RMS(Int)= 0.00945582 Iteration 4 RMS(Cart)= 0.01234138 RMS(Int)= 0.00364003 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.00364003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91664 0.00267 -0.00017 0.00434 0.00417 1.92081 R2 1.91013 0.00552 -0.00040 0.00735 0.00694 1.91708 R3 1.90950 0.00524 -0.00066 0.00716 0.00650 1.91600 R4 3.35396 -0.01880 -0.01865 -0.62597 -0.64462 2.70934 R5 2.25324 0.00789 -0.00035 0.01412 0.01376 2.26701 R6 2.25417 0.00572 -0.00022 0.01072 0.01050 2.26467 R7 2.23520 0.01224 -0.00076 0.02472 0.02396 2.25916 A1 1.86974 0.00576 -0.00059 -0.00649 -0.01422 1.85553 A2 1.90869 -0.00216 0.00058 -0.01860 -0.00946 1.89922 A3 2.18951 -0.01454 -0.00542 -0.14409 -0.14876 2.04075 A4 1.90742 -0.00449 0.00135 -0.01973 -0.02609 1.88133 A5 1.88328 0.00259 -0.00186 0.03049 0.02090 1.90418 A6 1.68849 0.01314 0.00939 0.17801 0.18906 1.87755 A7 1.78192 -0.00602 0.00363 0.06415 0.06588 1.84780 A8 1.95559 -0.01303 0.01358 -0.06159 -0.04927 1.90633 A9 1.92518 -0.01536 0.00685 0.02678 0.03166 1.95684 A10 2.01914 0.00604 -0.00157 -0.03386 -0.03645 1.98269 A11 1.90412 0.01072 -0.00562 0.00048 -0.00788 1.89624 A12 1.87646 0.01565 -0.00768 0.00835 -0.00082 1.87564 D1 -2.81369 -0.00328 -0.00526 -0.09051 -0.09229 -2.90598 D2 1.29816 0.00028 -0.00865 -0.05753 -0.06212 1.23605 D3 -0.79165 -0.00052 -0.00786 -0.04574 -0.04930 -0.84095 D4 1.24270 -0.00132 0.00711 0.02231 0.02932 1.27202 D5 -0.92863 0.00224 0.00371 0.05529 0.05950 -0.86913 D6 -3.01845 0.00144 0.00450 0.06708 0.07232 -2.94613 D7 -0.72627 -0.00239 0.00237 -0.03561 -0.03804 -0.76431 D8 -2.89760 0.00117 -0.00103 -0.00263 -0.00787 -2.90546 D9 1.29577 0.00037 -0.00024 0.00916 0.00495 1.30073 Item Value Threshold Converged? Maximum Force 0.018798 0.000015 NO RMS Force 0.008404 0.000010 NO Maximum Displacement 0.405577 0.000060 NO RMS Displacement 0.177504 0.000040 NO Predicted change in Energy=-1.310206D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.863266 0.982178 -0.347417 2 1 0 -8.199880 0.104599 0.039509 3 1 0 -7.292170 1.410880 0.373150 4 1 0 -7.263287 0.781501 -1.139730 5 5 0 -8.854287 1.922665 -0.782060 6 1 0 -8.266735 2.740745 -1.433739 7 1 0 -9.410069 2.381140 0.175591 8 1 0 -9.687832 1.412367 -1.470543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.016448 0.000000 3 H 1.014472 1.625308 0.000000 4 H 1.013906 1.651063 1.638829 0.000000 5 B 1.433720 2.099664 2.009140 1.990343 0.000000 6 H 2.106048 3.020629 2.446051 2.220808 1.199649 7 H 2.150170 2.581805 2.337933 2.982882 1.198410 8 H 2.185295 2.490887 3.022979 2.527023 1.195496 6 7 8 6 H 0.000000 7 H 2.006607 0.000000 8 H 1.945626 1.930137 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 7 0 0.641259 -0.005218 -0.010969 2 1 0 1.094976 -0.695033 -0.603812 3 1 0 0.984160 -0.168272 0.929768 4 1 0 0.943866 0.919845 -0.295033 5 5 0 -0.792366 -0.005687 0.005557 6 1 0 -1.114732 1.023101 0.531708 7 1 0 -1.180020 -0.981795 0.582727 8 1 0 -1.255230 -0.032885 -1.096363 --------------------------------------------------------------------- Rotational constants (GHZ): 77.0068745 21.8203954 21.6062239 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 43.1914244802 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= 6.55D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997138 0.075241 -0.005301 0.005180 Ang= 8.67 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) = -83.2042383891 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0059 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 7 0.061995981 -0.055273008 0.025101570 2 1 -0.003085276 -0.004480944 0.000413329 3 1 0.007313965 -0.000147630 0.002531212 4 1 0.006640508 -0.008138620 -0.000304260 5 5 -0.071775397 0.062161237 -0.027317346 6 1 0.002667926 0.009261423 -0.001167067 7 1 -0.001280652 0.005288017 0.006888694 8 1 -0.002477055 -0.008670475 -0.006146131 ------------------------------------------------------------------- Cartesian Forces: Max 0.071775397 RMS 0.027219155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103409075 RMS 0.020186151 Search for a local minimum. Step number 17 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 17 16 DE= 1.02D-02 DEPred=-1.31D-02 R=-7.79D-01 Trust test=-7.79D-01 RLast= 7.15D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 0 1 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.02005 0.03391 0.04889 0.05153 Eigenvalues --- 0.06002 0.07764 0.08400 0.13616 0.14752 Eigenvalues --- 0.15955 0.21381 0.25931 0.26214 0.34210 Eigenvalues --- 0.47568 0.47662 0.54821 RFO step: Lambda=-2.33862239D-02 EMin= 2.45082979D-03 Quartic linear search produced a step of -0.55743. Iteration 1 RMS(Cart)= 0.12549002 RMS(Int)= 0.05243393 Iteration 2 RMS(Cart)= 0.04994622 RMS(Int)= 0.01323351 Iteration 3 RMS(Cart)= 0.01569627 RMS(Int)= 0.00748117 Iteration 4 RMS(Cart)= 0.00001586 RMS(Int)= 0.00748116 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00748116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92081 0.00505 -0.00232 0.01657 0.01425 1.93506 R2 1.91708 0.00585 -0.00387 0.02879 0.02492 1.94199 R3 1.91600 0.00578 -0.00363 0.03498 0.03135 1.94736 R4 2.70934 0.10341 0.35933 0.09875 0.45808 3.16742 R5 2.26701 0.00826 -0.00767 0.05617 0.04850 2.31550 R6 2.26467 0.00812 -0.00585 0.03648 0.03063 2.29529 R7 2.25916 0.00897 -0.01336 0.08509 0.07173 2.33089 A1 1.85553 -0.00035 0.00792 -0.04388 -0.03041 1.82511 A2 1.89922 -0.00470 0.00528 -0.05648 -0.04655 1.85268 A3 2.04075 -0.00560 0.08292 -0.23596 -0.14708 1.89367 A4 1.88133 -0.00586 0.01454 -0.09965 -0.09785 1.78348 A5 1.90418 0.00530 -0.01165 0.10113 0.08370 1.98788 A6 1.87755 0.01069 -0.10539 0.33134 0.22080 2.09835 A7 1.84780 0.00494 -0.03672 0.01850 -0.02280 1.82500 A8 1.90633 0.00005 0.02746 -0.27014 -0.25542 1.65091 A9 1.95684 -0.00962 -0.01765 -0.08288 -0.10564 1.85121 A10 1.98269 -0.00370 0.02032 -0.01103 -0.01063 1.97206 A11 1.89624 0.00255 0.00439 0.14677 0.14986 2.04609 A12 1.87564 0.00523 0.00046 0.19217 0.17399 2.04963 D1 -2.90598 -0.00108 0.05145 -0.16077 -0.10377 -3.00975 D2 1.23605 0.00038 0.03463 -0.00691 0.02684 1.26289 D3 -0.84095 -0.00017 0.02748 -0.01703 0.00466 -0.83628 D4 1.27202 -0.00090 -0.01635 -0.01721 -0.02322 1.24880 D5 -0.86913 0.00056 -0.03317 0.13665 0.10739 -0.76174 D6 -2.94613 0.00001 -0.04031 0.12653 0.08521 -2.86092 D7 -0.76431 -0.00262 0.02121 -0.13391 -0.11083 -0.87514 D8 -2.90546 -0.00116 0.00439 0.01995 0.01978 -2.88568 D9 1.30073 -0.00171 -0.00276 0.00982 -0.00240 1.29833 Item Value Threshold Converged? Maximum Force 0.103409 0.000015 NO RMS Force 0.020186 0.000010 NO Maximum Displacement 0.327687 0.000060 NO RMS Displacement 0.160357 0.000040 NO Predicted change in Energy=-2.610964D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.799549 0.971235 -0.359348 2 1 0 -8.253684 0.142528 0.035058 3 1 0 -7.220352 1.337720 0.406353 4 1 0 -7.090448 0.622137 -1.020583 5 5 0 -8.988281 2.032340 -0.879323 6 1 0 -8.376855 2.914150 -1.470896 7 1 0 -9.324670 2.358201 0.241369 8 1 0 -9.783691 1.357764 -1.537867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.023987 0.000000 3 H 1.027657 1.622996 0.000000 4 H 1.030498 1.642412 1.601587 0.000000 5 B 1.676126 2.224211 2.293694 2.368628 0.000000 6 H 2.311653 3.156732 2.710479 2.666636 1.225312 7 H 2.147214 2.469571 2.344516 3.098094 1.214617 8 H 2.339899 2.508348 3.217312 2.839417 1.233454 6 7 8 6 H 0.000000 7 H 2.034523 0.000000 8 H 2.099050 2.092188 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 7 0 0.716240 -0.006047 -0.019606 2 1 0 1.042993 -0.832257 0.489471 3 1 0 1.141357 0.787697 0.475696 4 1 0 1.225480 -0.001385 -0.915474 5 5 0 -0.959774 0.001306 -0.001661 6 1 0 -1.271931 0.918905 -0.751300 7 1 0 -1.043096 0.299060 1.172943 8 1 0 -1.309616 -1.136218 -0.325789 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7482533 17.3870606 17.2770154 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 40.1979934327 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= 8.58D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Lowest energy guess from the checkpoint file: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.768624 0.639580 -0.008375 0.009194 Ang= 79.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.814652 0.579895 -0.007251 0.003183 Ang= 70.89 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2193945852 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0111 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 7 0.019792427 -0.017056670 0.004020514 2 1 0.000487090 0.002014156 -0.002626661 3 1 -0.008616149 0.005296037 -0.003377895 4 1 -0.010605523 0.002375874 -0.003701442 5 5 0.009183729 0.000528475 0.003388486 6 1 -0.006339130 -0.005098491 0.001186738 7 1 -0.011271256 0.005062882 -0.004951950 8 1 0.007368811 0.006877738 0.006062211 ------------------------------------------------------------------- Cartesian Forces: Max 0.019792427 RMS 0.007731929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024887637 RMS 0.006940385 Search for a local minimum. Step number 18 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 16 18 DE= -4.95D-03 DEPred=-2.61D-02 R= 1.90D-01 Trust test= 1.90D-01 RLast= 7.80D-01 DXMaxT set to 1.50D+00 ITU= 0 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.02603 0.03596 0.04392 0.05706 Eigenvalues --- 0.07173 0.07558 0.10539 0.12173 0.13827 Eigenvalues --- 0.16056 0.18371 0.26170 0.26378 0.34678 Eigenvalues --- 0.47569 0.47683 0.55461 RFO step: Lambda=-3.86674619D-03 EMin= 2.47100394D-03 Quartic linear search produced a step of -0.37936. Iteration 1 RMS(Cart)= 0.09178564 RMS(Int)= 0.01011632 Iteration 2 RMS(Cart)= 0.00843846 RMS(Int)= 0.00535973 Iteration 3 RMS(Cart)= 0.00002740 RMS(Int)= 0.00535969 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00535969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93506 -0.00286 -0.00698 -0.01142 -0.01841 1.91665 R2 1.94199 -0.00548 -0.01209 -0.01146 -0.02354 1.91845 R3 1.94736 -0.00573 -0.01436 -0.01417 -0.02853 1.91883 R4 3.16742 0.00365 0.07077 -0.09883 -0.02807 3.13935 R5 2.31550 -0.00741 -0.02362 -0.00096 -0.02458 2.29092 R6 2.29529 -0.00009 -0.01560 0.00958 -0.00602 2.28927 R7 2.33089 -0.01175 -0.03630 0.00022 -0.03608 2.29481 A1 1.82511 0.00396 0.01693 0.06311 0.08221 1.90733 A2 1.85268 0.00238 0.02125 0.04342 0.05140 1.90408 A3 1.89367 0.00193 0.11223 -0.11817 -0.01230 1.88137 A4 1.78348 0.01095 0.04702 0.06290 0.12128 1.90477 A5 1.98788 -0.00852 -0.03968 -0.07122 -0.10360 1.88429 A6 2.09835 -0.00849 -0.15549 0.03897 -0.11743 1.98092 A7 1.82500 0.00390 -0.01634 0.03869 0.01999 1.84499 A8 1.65091 0.02489 0.11559 0.07249 0.18935 1.84026 A9 1.85121 -0.00251 0.02806 -0.08046 -0.04909 1.80211 A10 1.97206 -0.00484 0.01786 0.00949 0.02248 1.99454 A11 2.04609 -0.00381 -0.05386 0.00139 -0.05315 1.99294 A12 2.04963 -0.00836 -0.06569 -0.02706 -0.08368 1.96595 D1 -3.00975 0.00291 0.07438 -0.07481 -0.00334 -3.01309 D2 1.26289 -0.00089 0.01338 -0.11654 -0.11139 1.15150 D3 -0.83628 -0.00074 0.01693 -0.09407 -0.07835 -0.91464 D4 1.24880 0.00174 -0.00231 -0.03375 -0.03724 1.21157 D5 -0.76174 -0.00206 -0.06331 -0.07547 -0.14528 -0.90702 D6 -2.86092 -0.00191 -0.05976 -0.05301 -0.11225 -2.97316 D7 -0.87514 0.00146 0.05648 -0.09127 -0.02708 -0.90222 D8 -2.88568 -0.00234 -0.00452 -0.13299 -0.13513 -3.02081 D9 1.29833 -0.00219 -0.00097 -0.11053 -0.10209 1.19624 Item Value Threshold Converged? Maximum Force 0.024888 0.000015 NO RMS Force 0.006940 0.000010 NO Maximum Displacement 0.261175 0.000060 NO RMS Displacement 0.091129 0.000040 NO Predicted change in Energy=-6.076905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.776089 0.934786 -0.345849 2 1 0 -8.248760 0.133977 0.059097 3 1 0 -7.202278 1.379521 0.363785 4 1 0 -7.180942 0.619891 -1.105900 5 5 0 -8.937768 2.022989 -0.821401 6 1 0 -8.346637 2.889623 -1.429010 7 1 0 -9.462878 2.402138 0.202350 8 1 0 -9.682177 1.353149 -1.508312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.014246 0.000000 3 H 1.015199 1.655095 0.000000 4 H 1.015400 1.653350 1.654530 0.000000 5 B 1.661275 2.195079 2.197872 2.266288 0.000000 6 H 2.306545 3.133310 2.608463 2.571950 1.212304 7 H 2.301934 2.576657 2.486386 3.177287 1.211429 8 H 2.271457 2.449047 3.107304 2.637381 1.214363 6 7 8 6 H 0.000000 7 H 2.035920 0.000000 8 H 2.037329 2.018622 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 7 0 0.732867 0.002840 -0.000029 2 1 0 1.041185 -0.963268 -0.016489 3 1 0 1.044535 0.439556 0.861812 4 1 0 1.140571 0.495131 -0.788993 5 5 0 -0.928400 0.005731 -0.004194 6 1 0 -1.254310 1.166181 -0.133883 7 1 0 -1.254406 -0.488059 1.052902 8 1 0 -1.205648 -0.698079 -0.954173 --------------------------------------------------------------------- Rotational constants (GHZ): 73.1545809 17.6875642 17.6567445 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 40.5566606041 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: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.954274 -0.298403 0.016325 -0.007083 Ang= -34.79 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) = -83.2239290253 A.U. after 11 cycles NFock= 11 Conv=0.16D-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 7 -0.004161994 0.006456985 0.003123219 2 1 0.001981194 -0.003267575 0.002277179 3 1 0.003696855 -0.002621604 0.001729856 4 1 0.000311897 -0.000290965 -0.001679809 5 5 -0.003532723 -0.001259818 -0.006324835 6 1 -0.000517284 -0.000879772 0.001174189 7 1 0.001994149 -0.000714721 0.000419535 8 1 0.000227906 0.002577471 -0.000719334 ------------------------------------------------------------------- Cartesian Forces: Max 0.006456985 RMS 0.002764809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005610859 RMS 0.002280535 Search for a local minimum. Step number 19 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 17 18 19 DE= -4.53D-03 DEPred=-6.08D-03 R= 7.46D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 2.5227D+00 1.2913D+00 Trust test= 7.46D-01 RLast= 4.30D-01 DXMaxT set to 1.50D+00 ITU= 1 0 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.02757 0.03967 0.04984 0.06056 Eigenvalues --- 0.07377 0.07923 0.10435 0.14226 0.14569 Eigenvalues --- 0.16352 0.25144 0.26181 0.26486 0.34225 Eigenvalues --- 0.47561 0.47668 0.54828 RFO step: Lambda=-1.57695577D-03 EMin= 2.39192693D-03 Quartic linear search produced a step of -0.15454. Iteration 1 RMS(Cart)= 0.05480781 RMS(Int)= 0.00304136 Iteration 2 RMS(Cart)= 0.00237877 RMS(Int)= 0.00176762 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00176762 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00176762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91665 0.00257 0.00284 0.00769 0.01054 1.92718 R2 1.91845 0.00215 0.00364 0.00413 0.00777 1.92622 R3 1.91883 0.00153 0.00441 0.00181 0.00622 1.92505 R4 3.13935 0.00266 0.00434 0.02172 0.02606 3.16542 R5 2.29092 -0.00147 0.00380 -0.01575 -0.01195 2.27898 R6 2.28927 -0.00073 0.00093 -0.00720 -0.00626 2.28300 R7 2.29481 -0.00115 0.00558 -0.02274 -0.01716 2.27765 A1 1.90733 -0.00375 -0.01270 -0.02307 -0.04142 1.86591 A2 1.90408 -0.00136 -0.00794 -0.02987 -0.03515 1.86893 A3 1.88137 0.00437 0.00190 0.10922 0.10940 1.99077 A4 1.90477 -0.00184 -0.01874 -0.00435 -0.02107 1.88369 A5 1.88429 0.00561 0.01601 0.04331 0.05708 1.94137 A6 1.98092 -0.00305 0.01815 -0.09272 -0.07203 1.90889 A7 1.84499 -0.00058 -0.00309 -0.03512 -0.03747 1.80752 A8 1.84026 -0.00377 -0.02926 0.02797 -0.00121 1.83905 A9 1.80211 0.00445 0.00759 0.04594 0.05346 1.85557 A10 1.99454 0.00059 -0.00347 -0.00950 -0.01185 1.98269 A11 1.99294 -0.00120 0.00821 -0.01796 -0.00906 1.98388 A12 1.96595 0.00058 0.01293 -0.00289 0.00925 1.97520 D1 -3.01309 -0.00038 0.00052 -0.00255 -0.00003 -3.01313 D2 1.15150 0.00111 0.01721 0.01184 0.03174 1.18324 D3 -0.91464 0.00008 0.01211 -0.01686 -0.00305 -0.91769 D4 1.21157 -0.00130 0.00575 -0.05720 -0.05356 1.15801 D5 -0.90702 0.00019 0.02245 -0.04281 -0.02178 -0.92880 D6 -2.97316 -0.00085 0.01735 -0.07151 -0.05657 -3.02974 D7 -0.90222 -0.00097 0.00419 -0.02272 -0.01882 -0.92104 D8 -3.02081 0.00052 0.02088 -0.00834 0.01296 -3.00785 D9 1.19624 -0.00051 0.01578 -0.03703 -0.02183 1.17440 Item Value Threshold Converged? Maximum Force 0.005611 0.000015 NO RMS Force 0.002281 0.000010 NO Maximum Displacement 0.154935 0.000060 NO RMS Displacement 0.054297 0.000040 NO Predicted change in Energy=-9.771541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.790684 0.935752 -0.320677 2 1 0 -8.166772 0.085269 0.097980 3 1 0 -7.173082 1.358709 0.371182 4 1 0 -7.221910 0.651301 -1.116490 5 5 0 -8.960404 2.019806 -0.832952 6 1 0 -8.327521 2.863041 -1.418448 7 1 0 -9.486531 2.423992 0.176683 8 1 0 -9.710625 1.398206 -1.542517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019822 0.000000 3 H 1.019310 1.638202 0.000000 4 H 1.018692 1.639540 1.648023 0.000000 5 B 1.675066 2.288868 2.254220 2.230596 0.000000 6 H 2.282047 3.168818 2.607397 2.491053 1.205982 7 H 2.310438 2.686556 2.554350 3.153290 1.208114 8 H 2.322269 2.607397 3.178510 2.633072 1.205279 6 7 8 6 H 0.000000 7 H 2.020028 0.000000 8 H 2.018442 2.014473 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 7 0 0.734403 -0.001395 -0.003671 2 1 0 1.149229 -0.266177 -0.896893 3 1 0 1.104319 -0.642907 0.696771 4 1 0 1.072542 0.933665 0.217823 5 5 0 -0.940662 -0.001391 -0.001816 6 1 0 -1.222298 0.473208 1.070485 7 1 0 -1.261000 -1.160566 -0.116864 8 1 0 -1.280305 0.679500 -0.936550 --------------------------------------------------------------------- Rotational constants (GHZ): 74.1494926 17.3276880 17.3191566 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 40.3548187305 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= 8.46D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.811146 -0.584786 -0.006141 -0.005550 Ang= -71.58 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) = -83.2242871088 A.U. after 9 cycles NFock= 9 Conv=0.77D-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 7 0.000256740 -0.001882853 -0.000753429 2 1 -0.002587442 0.001465012 -0.000436994 3 1 -0.000108846 0.001166995 -0.001547766 4 1 0.000755969 0.000125800 0.000501894 5 5 -0.000433486 0.000677291 0.002926999 6 1 0.001034287 0.001431430 -0.000735733 7 1 0.000359659 -0.000341862 0.001082454 8 1 0.000723118 -0.002641814 -0.001037425 ------------------------------------------------------------------- Cartesian Forces: Max 0.002926999 RMS 0.001302075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004164277 RMS 0.001517401 Search for a local minimum. Step number 20 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 17 16 18 19 20 DE= -3.58D-04 DEPred=-9.77D-04 R= 3.66D-01 Trust test= 3.66D-01 RLast= 1.96D-01 DXMaxT set to 1.50D+00 ITU= 0 1 0 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.02717 0.04338 0.04633 0.06953 Eigenvalues --- 0.07056 0.08912 0.10981 0.13880 0.14747 Eigenvalues --- 0.16227 0.17789 0.26131 0.26381 0.34169 Eigenvalues --- 0.47567 0.47653 0.54915 RFO step: Lambda=-2.31512242D-04 EMin= 2.35958086D-03 Quartic linear search produced a step of -0.38423. Iteration 1 RMS(Cart)= 0.04059332 RMS(Int)= 0.00118072 Iteration 2 RMS(Cart)= 0.00097046 RMS(Int)= 0.00049658 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00049658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92718 -0.00045 -0.00405 0.00169 -0.00236 1.92482 R2 1.92622 -0.00063 -0.00299 0.00113 -0.00186 1.92436 R3 1.92505 -0.00001 -0.00239 0.00089 -0.00150 1.92355 R4 3.16542 -0.00243 -0.01001 -0.00430 -0.01431 3.15110 R5 2.27898 0.00190 0.00459 0.00225 0.00684 2.28581 R6 2.28300 0.00063 0.00241 0.00021 0.00262 2.28562 R7 2.27765 0.00152 0.00660 0.00135 0.00795 2.28560 A1 1.86591 0.00243 0.01591 0.00250 0.02016 1.88606 A2 1.86893 0.00126 0.01350 -0.00383 0.00911 1.87804 A3 1.99077 -0.00373 -0.04203 -0.00505 -0.04646 1.94431 A4 1.88369 -0.00043 0.00810 -0.00857 -0.00089 1.88281 A5 1.94137 -0.00104 -0.02193 0.01433 -0.00689 1.93448 A6 1.90889 0.00171 0.02768 -0.00033 0.02684 1.93573 A7 1.80752 0.00068 0.01440 0.00383 0.01829 1.82581 A8 1.83905 -0.00117 0.00046 -0.01423 -0.01375 1.82530 A9 1.85557 -0.00416 -0.02054 -0.01079 -0.03143 1.82414 A10 1.98269 0.00056 0.00455 0.00287 0.00765 1.99034 A11 1.98388 0.00117 0.00348 0.00409 0.00751 1.99139 A12 1.97520 0.00209 -0.00355 0.01040 0.00665 1.98184 D1 -3.01313 -0.00020 0.00001 -0.06941 -0.07009 -3.08321 D2 1.18324 -0.00063 -0.01220 -0.06821 -0.08089 1.10236 D3 -0.91769 -0.00041 0.00117 -0.06777 -0.06725 -0.98493 D4 1.15801 0.00009 0.02058 -0.07986 -0.05880 1.09921 D5 -0.92880 -0.00034 0.00837 -0.07866 -0.06960 -0.99841 D6 -3.02974 -0.00012 0.02174 -0.07823 -0.05596 -3.08570 D7 -0.92104 0.00017 0.00723 -0.07790 -0.07071 -0.99175 D8 -3.00785 -0.00026 -0.00498 -0.07670 -0.08151 -3.08937 D9 1.17440 -0.00004 0.00839 -0.07626 -0.06787 1.10653 Item Value Threshold Converged? Maximum Force 0.004164 0.000015 NO RMS Force 0.001517 0.000010 NO Maximum Displacement 0.079150 0.000060 NO RMS Displacement 0.040711 0.000040 NO Predicted change in Energy=-3.357107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.788602 0.940615 -0.328855 2 1 0 -8.206683 0.126420 0.118117 3 1 0 -7.152779 1.374964 0.337524 4 1 0 -7.236491 0.609417 -1.117272 5 5 0 -8.952629 2.023964 -0.830772 6 1 0 -8.334092 2.896356 -1.395996 7 1 0 -9.492858 2.384859 0.189421 8 1 0 -9.673394 1.379481 -1.557405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018572 0.000000 3 H 1.018328 1.648550 0.000000 4 H 1.017900 1.643394 1.646057 0.000000 5 B 1.667491 2.248889 2.241781 2.242355 0.000000 6 H 2.293747 3.159322 2.591376 2.551961 1.209601 7 H 2.293238 2.599977 2.552997 3.154495 1.209498 8 H 2.292244 2.555148 3.153455 2.593302 1.209486 6 7 8 6 H 0.000000 7 H 2.029265 0.000000 8 H 2.029949 2.023556 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 7 0 0.730863 -0.000063 0.000599 2 1 0 1.102126 -0.915869 0.247486 3 1 0 1.092871 0.677961 0.668600 4 1 0 1.094771 0.242034 -0.918683 5 5 0 -0.936627 0.000385 -0.000434 6 1 0 -1.241233 1.110978 -0.370479 7 1 0 -1.241909 -0.238185 1.145330 8 1 0 -1.239534 -0.878403 -0.774278 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5225570 17.5184666 17.5069543 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 40.4502010474 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: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.731563 0.681770 0.002170 0.000665 Ang= 85.96 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) = -83.2246566154 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 7 0.000157276 -0.000059407 -0.000193745 2 1 -0.000257469 0.000529204 0.000524884 3 1 0.000164908 -0.000251838 0.000120012 4 1 0.000357142 -0.000014118 -0.000482958 5 5 -0.000561332 -0.000627211 0.000345526 6 1 -0.000017328 0.000045059 0.000084154 7 1 0.000053928 0.000226237 0.000127512 8 1 0.000102875 0.000152073 -0.000525385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627211 RMS 0.000314315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572376 RMS 0.000248333 Search for a local minimum. Step number 21 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 19 20 21 DE= -3.70D-04 DEPred=-3.36D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 2.5227D+00 6.6464D-01 Trust test= 1.10D+00 RLast= 2.22D-01 DXMaxT set to 1.50D+00 ITU= 1 0 1 0 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 -1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.02785 0.04393 0.04626 0.07129 Eigenvalues --- 0.07266 0.08656 0.10948 0.14020 0.14538 Eigenvalues --- 0.16418 0.17984 0.26115 0.26469 0.34148 Eigenvalues --- 0.47574 0.47676 0.54810 RFO step: Lambda=-5.45390642D-05 EMin= 1.93446603D-03 Quartic linear search produced a step of 0.10051. Iteration 1 RMS(Cart)= 0.02252928 RMS(Int)= 0.00031420 Iteration 2 RMS(Cart)= 0.00031149 RMS(Int)= 0.00003264 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92482 -0.00009 -0.00024 -0.00012 -0.00036 1.92446 R2 1.92436 0.00007 -0.00019 -0.00005 -0.00024 1.92412 R3 1.92355 0.00057 -0.00015 0.00085 0.00070 1.92426 R4 3.15110 0.00015 -0.00144 -0.00186 -0.00330 3.14781 R5 2.28581 -0.00002 0.00069 -0.00097 -0.00028 2.28554 R6 2.28562 0.00015 0.00026 -0.00026 0.00001 2.28563 R7 2.28560 0.00017 0.00080 -0.00055 0.00024 2.28584 A1 1.88606 -0.00017 0.00203 -0.00626 -0.00428 1.88178 A2 1.87804 0.00045 0.00092 0.00174 0.00273 1.88077 A3 1.94431 -0.00054 -0.00467 -0.00833 -0.01299 1.93131 A4 1.88281 -0.00014 -0.00009 -0.00035 -0.00051 1.88230 A5 1.93448 0.00043 -0.00069 0.00581 0.00506 1.93954 A6 1.93573 -0.00002 0.00270 0.00718 0.00987 1.94560 A7 1.82581 -0.00010 0.00184 -0.00087 0.00097 1.82678 A8 1.82530 0.00008 -0.00138 0.00196 0.00055 1.82585 A9 1.82414 0.00030 -0.00316 0.00862 0.00544 1.82958 A10 1.99034 -0.00014 0.00077 -0.00623 -0.00546 1.98488 A11 1.99139 -0.00023 0.00075 -0.00327 -0.00250 1.98889 A12 1.98184 0.00015 0.00067 0.00178 0.00239 1.98423 D1 -3.08321 -0.00025 -0.00704 -0.04679 -0.05380 -3.13701 D2 1.10236 -0.00009 -0.00813 -0.04025 -0.04833 1.05403 D3 -0.98493 -0.00042 -0.00676 -0.04697 -0.05371 -1.03865 D4 1.09921 0.00003 -0.00591 -0.03721 -0.04312 1.05609 D5 -0.99841 0.00020 -0.00700 -0.03067 -0.03764 -1.03605 D6 -3.08570 -0.00014 -0.00562 -0.03739 -0.04303 -3.12873 D7 -0.99175 -0.00006 -0.00711 -0.04531 -0.05245 -1.04421 D8 -3.08937 0.00011 -0.00819 -0.03877 -0.04698 -3.13635 D9 1.10653 -0.00023 -0.00682 -0.04549 -0.05237 1.05416 Item Value Threshold Converged? Maximum Force 0.000572 0.000015 NO RMS Force 0.000248 0.000010 NO Maximum Displacement 0.046674 0.000060 NO RMS Displacement 0.022533 0.000040 NO Predicted change in Energy=-3.238012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.785909 0.942359 -0.331654 2 1 0 -8.210789 0.146805 0.141287 3 1 0 -7.135359 1.379953 0.317987 4 1 0 -7.247847 0.584718 -1.118712 5 5 0 -8.952918 2.021134 -0.830701 6 1 0 -8.337131 2.908030 -1.375675 7 1 0 -9.504704 2.366915 0.188545 8 1 0 -9.662873 1.386161 -1.576316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018382 0.000000 3 H 1.018203 1.645729 0.000000 4 H 1.018273 1.645182 1.645952 0.000000 5 B 1.665747 2.237995 2.243684 2.248001 0.000000 6 H 2.292965 3.153015 2.578327 2.578827 1.209453 7 H 2.292209 2.570085 2.569950 3.158884 1.209501 8 H 2.295461 2.568017 3.158599 2.585356 1.209615 6 7 8 6 H 0.000000 7 H 2.025541 0.000000 8 H 2.028284 2.025248 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 7 0 0.730438 0.000181 -0.000459 2 1 0 1.089430 -0.803060 0.512406 3 1 0 1.097406 0.841102 0.441042 4 1 0 1.103499 -0.043591 -0.946920 5 5 0 -0.935309 0.000376 -0.000961 6 1 0 -1.241232 0.983731 -0.635155 7 1 0 -1.240807 0.060550 1.167774 8 1 0 -1.244819 -1.041880 -0.531125 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5905394 17.5316968 17.5266664 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 40.4624155857 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: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990755 0.135656 0.000294 0.001033 Ang= 15.59 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) = -83.2246813040 A.U. after 9 cycles NFock= 9 Conv=0.39D-09 -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 7 -0.000373136 -0.000723362 0.000397852 2 1 0.000107992 -0.000168195 0.000179857 3 1 0.000116062 0.000262147 0.000098710 4 1 -0.000034113 0.000196376 -0.000415977 5 5 -0.000119611 0.000636137 -0.000213601 6 1 0.000034451 0.000063996 -0.000192159 7 1 0.000026750 -0.000064328 0.000271626 8 1 0.000241606 -0.000202771 -0.000126307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723362 RMS 0.000281266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547200 RMS 0.000224722 Search for a local minimum. Step number 22 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 19 20 21 22 DE= -2.47D-05 DEPred=-3.24D-05 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 2.5227D+00 4.3831D-01 Trust test= 7.62D-01 RLast= 1.46D-01 DXMaxT set to 1.50D+00 ITU= 1 1 0 1 0 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00155 0.03891 0.04374 0.04675 0.07091 Eigenvalues --- 0.07323 0.08738 0.10881 0.13493 0.14866 Eigenvalues --- 0.16863 0.18193 0.26170 0.26479 0.34124 Eigenvalues --- 0.47553 0.47677 0.54583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 RFO step: Lambda=-1.91189110D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25258 -0.25258 Iteration 1 RMS(Cart)= 0.00735130 RMS(Int)= 0.00003970 Iteration 2 RMS(Cart)= 0.00003830 RMS(Int)= 0.00001439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92446 0.00017 -0.00009 -0.00010 -0.00019 1.92427 R2 1.92412 0.00025 -0.00006 0.00013 0.00007 1.92419 R3 1.92426 0.00023 0.00018 0.00008 0.00026 1.92451 R4 3.14781 0.00023 -0.00083 0.00406 0.00323 3.15103 R5 2.28554 0.00015 -0.00007 0.00017 0.00010 2.28563 R6 2.28563 0.00020 0.00000 0.00001 0.00002 2.28564 R7 2.28584 0.00004 0.00006 -0.00008 -0.00002 2.28583 A1 1.88178 -0.00004 -0.00108 0.00259 0.00150 1.88328 A2 1.88077 0.00013 0.00069 0.00288 0.00359 1.88436 A3 1.93131 0.00042 -0.00328 0.00857 0.00530 1.93661 A4 1.88230 0.00025 -0.00013 0.00100 0.00082 1.88312 A5 1.93954 -0.00019 0.00128 -0.00194 -0.00069 1.93884 A6 1.94560 -0.00055 0.00249 -0.01267 -0.01018 1.93542 A7 1.82678 0.00016 0.00024 -0.00069 -0.00045 1.82633 A8 1.82585 -0.00027 0.00014 -0.00277 -0.00263 1.82321 A9 1.82958 -0.00051 0.00137 -0.00797 -0.00661 1.82297 A10 1.98488 0.00015 -0.00138 0.00542 0.00404 1.98892 A11 1.98889 0.00004 -0.00063 0.00089 0.00024 1.98913 A12 1.98423 0.00031 0.00060 0.00290 0.00349 1.98772 D1 -3.13701 0.00007 -0.01359 0.00347 -0.01011 3.13606 D2 1.05403 -0.00004 -0.01221 -0.00108 -0.01327 1.04076 D3 -1.03865 -0.00005 -0.01357 0.00051 -0.01305 -1.05169 D4 1.05609 -0.00003 -0.01089 -0.00417 -0.01506 1.04103 D5 -1.03605 -0.00015 -0.00951 -0.00873 -0.01822 -1.05427 D6 -3.12873 -0.00015 -0.01087 -0.00713 -0.01799 3.13646 D7 -1.04421 0.00016 -0.01325 0.00448 -0.00879 -1.05300 D8 -3.13635 0.00004 -0.01187 -0.00008 -0.01196 3.13488 D9 1.05416 0.00004 -0.01323 0.00152 -0.01173 1.04243 Item Value Threshold Converged? Maximum Force 0.000547 0.000015 NO RMS Force 0.000225 0.000010 NO Maximum Displacement 0.019840 0.000060 NO RMS Displacement 0.007357 0.000040 NO Predicted change in Energy=-9.564248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.787672 0.941359 -0.329386 2 1 0 -8.209116 0.147797 0.149716 3 1 0 -7.130945 1.381629 0.312237 4 1 0 -7.258346 0.584324 -1.122794 5 5 0 -8.953357 2.023163 -0.830664 6 1 0 -8.334570 2.910407 -1.371775 7 1 0 -9.508721 2.362704 0.188745 8 1 0 -9.654802 1.384693 -1.581317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018280 0.000000 3 H 1.018238 1.646575 0.000000 4 H 1.018408 1.647361 1.646584 0.000000 5 B 1.667454 2.243220 2.244766 2.242467 0.000000 6 H 2.294084 3.156372 2.573280 2.575056 1.209504 7 H 2.291439 2.568328 2.575185 3.153880 1.209509 8 H 2.291299 2.572235 3.155220 2.567847 1.209607 6 7 8 6 H 0.000000 7 H 2.028258 0.000000 8 H 2.028478 2.027552 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 7 0 0.730858 0.000151 0.000084 2 1 0 1.095112 -0.939649 -0.144800 3 1 0 1.097254 0.344850 0.885378 4 1 0 1.093975 0.595657 -0.741989 5 5 0 -0.936595 0.000132 0.000165 6 1 0 -1.242310 1.155696 0.184853 7 1 0 -1.238614 -0.739012 0.908660 8 1 0 -1.238452 -0.419256 -1.093519 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4706500 17.5223033 17.5203506 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 40.4533287049 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= 8.38D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.934489 -0.355992 -0.000343 -0.000770 Ang= -41.71 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) = -83.2246867626 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 7 0.000081084 0.000134566 -0.000286328 2 1 0.000027835 -0.000154714 -0.000019641 3 1 0.000106974 0.000073652 0.000137687 4 1 0.000076853 -0.000166241 0.000090733 5 5 0.000033103 -0.000302714 0.000269826 6 1 -0.000003665 0.000059661 -0.000062893 7 1 -0.000171901 0.000226747 -0.000004461 8 1 -0.000150284 0.000129043 -0.000124924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302714 RMS 0.000146949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401283 RMS 0.000150174 Search for a local minimum. Step number 23 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 19 20 21 22 23 DE= -5.46D-06 DEPred=-9.56D-06 R= 5.71D-01 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 2.5227D+00 1.3169D-01 Trust test= 5.71D-01 RLast= 4.39D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 0 1 0 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00168 0.03887 0.04426 0.04958 0.06909 Eigenvalues --- 0.08328 0.08671 0.10832 0.14578 0.14900 Eigenvalues --- 0.17127 0.20026 0.26169 0.26555 0.34252 Eigenvalues --- 0.47578 0.47696 0.53931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 RFO step: Lambda=-4.09147977D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75244 0.20485 0.04271 Iteration 1 RMS(Cart)= 0.00287333 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92427 0.00010 0.00006 0.00029 0.00035 1.92462 R2 1.92419 0.00019 -0.00001 0.00045 0.00044 1.92463 R3 1.92451 0.00003 -0.00009 0.00025 0.00016 1.92467 R4 3.15103 0.00025 -0.00066 0.00100 0.00034 3.15137 R5 2.28563 0.00007 -0.00001 0.00030 0.00029 2.28592 R6 2.28564 0.00014 0.00000 0.00039 0.00039 2.28603 R7 2.28583 0.00010 -0.00001 0.00026 0.00025 2.28608 A1 1.88328 -0.00002 -0.00019 -0.00069 -0.00088 1.88240 A2 1.88436 -0.00018 -0.00101 -0.00084 -0.00184 1.88252 A3 1.93661 0.00006 -0.00076 0.00140 0.00064 1.93725 A4 1.88312 -0.00007 -0.00018 -0.00047 -0.00065 1.88248 A5 1.93884 -0.00005 -0.00004 0.00015 0.00011 1.93896 A6 1.93542 0.00024 0.00210 0.00034 0.00244 1.93786 A7 1.82633 -0.00004 0.00007 0.00008 0.00015 1.82648 A8 1.82321 0.00040 0.00063 0.00151 0.00214 1.82535 A9 1.82297 0.00033 0.00140 0.00066 0.00207 1.82504 A10 1.98892 -0.00017 -0.00077 -0.00036 -0.00113 1.98779 A11 1.98913 -0.00017 0.00005 -0.00137 -0.00132 1.98781 A12 1.98772 -0.00021 -0.00097 -0.00007 -0.00103 1.98669 D1 3.13606 0.00002 0.00480 0.00052 0.00532 3.14138 D2 1.04076 0.00005 0.00535 0.00021 0.00556 1.04631 D3 -1.05169 -0.00004 0.00552 -0.00069 0.00483 -1.04686 D4 1.04103 0.00004 0.00557 0.00036 0.00593 1.04696 D5 -1.05427 0.00007 0.00612 0.00005 0.00617 -1.04810 D6 3.13646 -0.00002 0.00629 -0.00085 0.00544 -3.14128 D7 -1.05300 0.00000 0.00442 0.00062 0.00504 -1.04796 D8 3.13488 0.00003 0.00497 0.00031 0.00528 3.14015 D9 1.04243 -0.00006 0.00514 -0.00059 0.00455 1.04698 Item Value Threshold Converged? Maximum Force 0.000401 0.000015 NO RMS Force 0.000150 0.000010 NO Maximum Displacement 0.006501 0.000060 NO RMS Displacement 0.002873 0.000040 NO Predicted change in Energy=-2.046075D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.787221 0.941179 -0.329685 2 1 0 -8.207960 0.145554 0.147007 3 1 0 -7.132228 1.380576 0.314676 4 1 0 -7.254905 0.585066 -1.121615 5 5 0 -8.953545 2.022851 -0.830366 6 1 0 -8.335494 2.909351 -1.373875 7 1 0 -9.508429 2.365763 0.188420 8 1 0 -9.657747 1.385733 -1.579800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018468 0.000000 3 H 1.018473 1.646388 0.000000 4 H 1.018493 1.646477 1.646456 0.000000 5 B 1.667636 2.243970 2.245180 2.244421 0.000000 6 H 2.294480 3.157202 2.576084 2.575579 1.209658 7 H 2.293563 2.573376 2.575435 3.156809 1.209715 8 H 2.293313 2.573283 3.157105 2.573839 1.209740 6 7 8 6 H 0.000000 7 H 2.027815 0.000000 8 H 2.027849 2.027155 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 7 0 0.731051 0.000112 0.000048 2 1 0 1.095937 -0.950448 -0.023802 3 1 0 1.097618 0.454440 0.834615 4 1 0 1.096584 0.495472 -0.811330 5 5 0 -0.936585 0.000176 0.000050 6 1 0 -1.242470 1.170146 0.029653 7 1 0 -1.241234 -0.611307 0.998392 8 1 0 -1.240871 -0.559970 -1.028112 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5061190 17.5076108 17.5065231 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 40.4434462114 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: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997857 0.065437 0.000088 0.000180 Ang= 7.50 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) = -83.2246889243 A.U. after 7 cycles NFock= 7 Conv=0.18D-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 7 0.000073815 -0.000063488 -0.000017011 2 1 -0.000020654 -0.000003965 -0.000006438 3 1 -0.000019198 0.000064250 0.000001636 4 1 -0.000012400 0.000011390 -0.000007862 5 5 -0.000073315 -0.000059169 0.000059636 6 1 0.000043877 -0.000001434 -0.000006516 7 1 0.000006961 0.000046204 0.000028357 8 1 0.000000913 0.000006212 -0.000051801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073815 RMS 0.000038302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084720 RMS 0.000030824 Search for a local minimum. Step number 24 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 19 20 21 22 23 24 DE= -2.16D-06 DEPred=-2.05D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 2.5227D+00 5.0552D-02 Trust test= 1.06D+00 RLast= 1.69D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 1 0 -1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00174 0.03901 0.04379 0.04926 0.06410 Eigenvalues --- 0.08687 0.09062 0.10992 0.14067 0.15227 Eigenvalues --- 0.16864 0.20219 0.26166 0.26522 0.33895 Eigenvalues --- 0.47554 0.47654 0.52902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 RFO step: Lambda=-2.68730016D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01319 -0.03568 0.01061 0.01188 Iteration 1 RMS(Cart)= 0.00064094 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92462 0.00001 0.00001 -0.00007 -0.00006 1.92457 R2 1.92463 0.00002 0.00001 -0.00005 -0.00004 1.92459 R3 1.92467 0.00000 -0.00001 -0.00011 -0.00012 1.92455 R4 3.15137 0.00000 -0.00003 0.00029 0.00026 3.15164 R5 2.28592 0.00002 0.00000 -0.00007 -0.00007 2.28585 R6 2.28603 0.00003 0.00000 -0.00005 -0.00005 2.28598 R7 2.28608 0.00003 0.00000 -0.00003 -0.00003 2.28605 A1 1.88240 0.00004 0.00001 0.00016 0.00017 1.88257 A2 1.88252 0.00001 -0.00014 0.00036 0.00022 1.88274 A3 1.93725 0.00000 0.00004 0.00013 0.00017 1.93742 A4 1.88248 0.00004 -0.00002 0.00045 0.00043 1.88291 A5 1.93896 -0.00008 -0.00004 -0.00066 -0.00071 1.93825 A6 1.93786 -0.00001 0.00014 -0.00039 -0.00025 1.93761 A7 1.82648 -0.00008 0.00000 -0.00082 -0.00082 1.82566 A8 1.82535 0.00003 0.00008 0.00014 0.00022 1.82557 A9 1.82504 0.00003 0.00011 0.00031 0.00042 1.82546 A10 1.98779 0.00000 -0.00004 -0.00028 -0.00033 1.98747 A11 1.98781 0.00000 0.00001 -0.00011 -0.00010 1.98771 A12 1.98669 0.00002 -0.00012 0.00070 0.00057 1.98726 D1 3.14138 0.00000 0.00094 -0.00022 0.00071 -3.14109 D2 1.04631 0.00002 0.00095 0.00041 0.00135 1.04767 D3 -1.04686 -0.00003 0.00100 -0.00058 0.00042 -1.04644 D4 1.04696 0.00000 0.00093 -0.00007 0.00086 1.04782 D5 -1.04810 0.00002 0.00094 0.00056 0.00149 -1.04661 D6 -3.14128 -0.00003 0.00099 -0.00043 0.00056 -3.14072 D7 -1.04796 0.00001 0.00089 0.00006 0.00095 -1.04702 D8 3.14015 0.00003 0.00090 0.00069 0.00159 -3.14145 D9 1.04698 -0.00002 0.00095 -0.00030 0.00065 1.04763 Item Value Threshold Converged? Maximum Force 0.000085 0.000015 NO RMS Force 0.000031 0.000010 NO Maximum Displacement 0.001475 0.000060 NO RMS Displacement 0.000641 0.000040 NO Predicted change in Energy=-1.342795D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.787177 0.941006 -0.329696 2 1 0 -8.207627 0.145060 0.146651 3 1 0 -7.132887 1.380936 0.314978 4 1 0 -7.254633 0.585636 -1.121723 5 5 0 -8.953788 2.022625 -0.830288 6 1 0 -8.335097 2.908571 -1.373893 7 1 0 -9.508087 2.366382 0.188504 8 1 0 -9.658232 1.385860 -1.579772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018438 0.000000 3 H 1.018449 1.646447 0.000000 4 H 1.018429 1.646535 1.646643 0.000000 5 B 1.667775 2.244197 2.244790 2.244327 0.000000 6 H 2.293877 3.156786 2.575124 2.574300 1.209622 7 H 2.293852 2.574338 2.574621 3.156866 1.209691 8 H 2.293781 2.573787 3.157130 2.574385 1.209726 6 7 8 6 H 0.000000 7 H 2.027550 0.000000 8 H 2.027738 2.027502 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 7 0 0.731144 0.000040 -0.000017 2 1 0 1.096205 -0.729157 0.610079 3 1 0 1.097018 0.892675 0.326446 4 1 0 1.096409 -0.164010 -0.936428 5 5 0 -0.936631 0.000059 -0.000036 6 1 0 -1.241574 0.897453 -0.751622 7 1 0 -1.241518 0.202235 1.153012 8 1 0 -1.241393 -1.099775 -0.401187 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5029203 17.5061399 17.5059705 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 40.4431477401 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: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.935502 0.353321 0.000020 0.000041 Ang= 41.38 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) = -83.2246890016 A.U. after 6 cycles NFock= 6 Conv=0.56D-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 7 -0.000044396 -0.000007473 0.000010089 2 1 -0.000014470 -0.000028529 0.000005929 3 1 0.000012996 0.000037393 -0.000008405 4 1 0.000027614 -0.000007633 -0.000021011 5 5 0.000001700 -0.000035860 0.000040221 6 1 0.000027529 0.000038371 -0.000034225 7 1 -0.000010997 0.000011865 0.000033304 8 1 0.000000024 -0.000008134 -0.000025901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044396 RMS 0.000024582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057595 RMS 0.000019521 Search for a local minimum. Step number 25 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 19 20 21 22 23 24 25 DE= -7.74D-08 DEPred=-1.34D-07 R= 5.76D-01 Trust test= 5.76D-01 RLast= 3.45D-03 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 0 1 0 -1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00181 0.03862 0.04274 0.04798 0.05902 Eigenvalues --- 0.08642 0.09770 0.11097 0.13033 0.14886 Eigenvalues --- 0.17706 0.20753 0.26285 0.27117 0.32476 Eigenvalues --- 0.47542 0.47962 0.51719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 RFO step: Lambda=-5.54249406D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15603 -0.04712 -0.06440 -0.03598 -0.00852 Iteration 1 RMS(Cart)= 0.00019176 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92457 0.00003 0.00002 0.00003 0.00005 1.92462 R2 1.92459 0.00002 0.00004 -0.00001 0.00004 1.92462 R3 1.92455 0.00003 0.00002 0.00003 0.00005 1.92460 R4 3.15164 -0.00001 0.00019 -0.00020 0.00000 3.15164 R5 2.28585 0.00006 0.00002 0.00016 0.00019 2.28604 R6 2.28598 0.00004 0.00004 0.00006 0.00009 2.28608 R7 2.28605 0.00002 0.00002 0.00004 0.00006 2.28611 A1 1.88257 0.00002 -0.00004 0.00019 0.00015 1.88272 A2 1.88274 0.00000 0.00002 -0.00001 0.00001 1.88275 A3 1.93742 0.00001 0.00022 -0.00005 0.00017 1.93759 A4 1.88291 0.00000 0.00003 -0.00006 -0.00004 1.88287 A5 1.93825 -0.00004 -0.00009 -0.00023 -0.00032 1.93793 A6 1.93761 0.00001 -0.00014 0.00018 0.00003 1.93765 A7 1.82566 0.00000 -0.00012 0.00007 -0.00006 1.82560 A8 1.82557 0.00000 0.00015 -0.00007 0.00009 1.82566 A9 1.82546 -0.00001 0.00004 -0.00006 -0.00002 1.82544 A10 1.98747 0.00000 -0.00004 0.00005 0.00001 1.98747 A11 1.98771 -0.00001 -0.00017 -0.00008 -0.00025 1.98746 A12 1.98726 0.00001 0.00015 0.00007 0.00023 1.98749 D1 -3.14109 0.00000 -0.00022 0.00004 -0.00018 -3.14127 D2 1.04767 0.00000 -0.00019 -0.00002 -0.00020 1.04746 D3 -1.04644 -0.00001 -0.00045 -0.00005 -0.00049 -1.04693 D4 1.04782 0.00000 -0.00026 -0.00001 -0.00027 1.04754 D5 -1.04661 -0.00001 -0.00023 -0.00007 -0.00030 -1.04691 D6 -3.14072 -0.00002 -0.00049 -0.00010 -0.00058 -3.14130 D7 -1.04702 0.00001 -0.00014 0.00011 -0.00004 -1.04705 D8 -3.14145 0.00001 -0.00011 0.00005 -0.00006 -3.14150 D9 1.04763 0.00000 -0.00037 0.00002 -0.00035 1.04728 Item Value Threshold Converged? Maximum Force 0.000058 0.000015 NO RMS Force 0.000020 0.000010 NO Maximum Displacement 0.000428 0.000060 NO RMS Displacement 0.000192 0.000040 NO Predicted change in Energy=-2.768471D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.787232 0.940921 -0.329691 2 1 0 -8.207530 0.144963 0.146824 3 1 0 -7.132909 1.381162 0.314766 4 1 0 -7.254717 0.585513 -1.121752 5 5 0 -8.953826 2.022597 -0.830197 6 1 0 -8.335017 2.908585 -1.373817 7 1 0 -9.508183 2.366385 0.188610 8 1 0 -9.658114 1.385950 -1.579982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018463 0.000000 3 H 1.018467 1.646573 0.000000 4 H 1.018454 1.646579 1.646657 0.000000 5 B 1.667774 2.244334 2.244575 2.244368 0.000000 6 H 2.293898 3.156930 2.574762 2.574345 1.209720 7 H 2.293961 2.574522 2.574589 3.157002 1.209740 8 H 2.293791 2.574121 3.157016 2.574294 1.209760 6 7 8 6 H 0.000000 7 H 2.027678 0.000000 8 H 2.027685 2.027721 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 7 0 0.731152 0.000017 -0.000021 2 1 0 1.096406 -0.011362 0.950624 3 1 0 1.096716 0.828902 -0.465413 4 1 0 1.096448 -0.817638 -0.485043 5 5 0 -0.936622 0.000015 -0.000009 6 1 0 -1.241551 0.013651 -1.170588 7 1 0 -1.241611 1.006917 0.597151 8 1 0 -1.241360 -1.020665 0.573458 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4964588 17.5059966 17.5058234 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 40.4424160213 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: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.908561 0.417753 -0.000003 -0.000024 Ang= 49.39 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) = -83.2246890996 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 7 -0.000025695 0.000002563 0.000010599 2 1 -0.000003895 -0.000005800 0.000002592 3 1 0.000003816 0.000009659 -0.000007441 4 1 0.000012146 0.000000688 -0.000006768 5 5 0.000009705 -0.000017488 0.000000250 6 1 0.000012306 0.000013528 -0.000007750 7 1 -0.000002360 -0.000001749 0.000012655 8 1 -0.000006023 -0.000001402 -0.000004137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025695 RMS 0.000009597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019584 RMS 0.000007299 Search for a local minimum. Step number 26 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 19 20 21 22 23 24 25 26 DE= -9.80D-08 DEPred=-2.77D-08 R= 3.54D+00 Trust test= 3.54D+00 RLast= 1.13D-03 DXMaxT set to 1.50D+00 ITU= 0 0 1 1 1 1 0 1 0 -1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00179 0.03690 0.04097 0.04762 0.06391 Eigenvalues --- 0.08603 0.09793 0.11150 0.12068 0.15392 Eigenvalues --- 0.17862 0.20867 0.26397 0.26505 0.30252 Eigenvalues --- 0.47453 0.47833 0.50095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 RFO step: Lambda=-6.42432765D-09. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.41622 -0.44695 0.03072 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00010831 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 1.92462 0.00001 0.00002 -0.00001 0.00001 1.92463 R2 1.92462 0.00000 0.00002 -0.00002 0.00000 1.92463 R3 1.92460 0.00001 0.00002 0.00000 0.00002 1.92462 R4 3.15164 -0.00001 -0.00001 -0.00006 -0.00007 3.15156 R5 2.28604 0.00002 0.00008 0.00001 0.00009 2.28613 R6 2.28608 0.00001 0.00004 0.00000 0.00004 2.28611 R7 2.28611 0.00001 0.00003 -0.00001 0.00002 2.28614 A1 1.88272 0.00001 0.00006 0.00000 0.00006 1.88278 A2 1.88275 0.00000 0.00000 0.00004 0.00004 1.88279 A3 1.93759 0.00000 0.00007 0.00001 0.00008 1.93767 A4 1.88287 0.00000 -0.00003 -0.00003 -0.00006 1.88281 A5 1.93793 -0.00001 -0.00011 -0.00004 -0.00016 1.93777 A6 1.93765 0.00000 0.00002 0.00002 0.00004 1.93769 A7 1.82560 0.00000 0.00000 -0.00004 -0.00003 1.82557 A8 1.82566 -0.00001 0.00003 -0.00008 -0.00005 1.82561 A9 1.82544 0.00001 -0.00002 0.00009 0.00007 1.82552 A10 1.98747 0.00000 0.00001 -0.00001 0.00000 1.98748 A11 1.98746 0.00000 -0.00010 0.00006 -0.00004 1.98742 A12 1.98749 0.00000 0.00008 -0.00003 0.00005 1.98754 D1 -3.14127 0.00000 -0.00010 -0.00009 -0.00019 -3.14146 D2 1.04746 0.00000 -0.00013 -0.00003 -0.00016 1.04731 D3 -1.04693 0.00000 -0.00022 0.00000 -0.00022 -1.04715 D4 1.04754 -0.00001 -0.00014 -0.00008 -0.00021 1.04733 D5 -1.04691 0.00000 -0.00017 -0.00001 -0.00018 -1.04709 D6 -3.14130 0.00000 -0.00026 0.00002 -0.00024 -3.14155 D7 -1.04705 0.00000 -0.00004 -0.00002 -0.00007 -1.04712 D8 -3.14150 0.00000 -0.00007 0.00004 -0.00003 -3.14153 D9 1.04728 0.00001 -0.00016 0.00007 -0.00009 1.04719 Item Value Threshold Converged? Maximum Force 0.000020 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.000260 0.000060 NO RMS Displacement 0.000108 0.000040 NO Predicted change in Energy=-4.897954D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.787276 0.940894 -0.329699 2 1 0 -8.207508 0.144962 0.146931 3 1 0 -7.132945 1.381300 0.314638 4 1 0 -7.254734 0.585452 -1.121742 5 5 0 -8.953829 2.022561 -0.830192 6 1 0 -8.334944 2.908593 -1.373755 7 1 0 -9.508175 2.366294 0.188663 8 1 0 -9.658117 1.386018 -1.580083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018469 0.000000 3 H 1.018468 1.646615 0.000000 4 H 1.018465 1.646614 1.646631 0.000000 5 B 1.667736 2.244358 2.244431 2.244373 0.000000 6 H 2.293869 3.156958 2.574510 2.574364 1.209766 7 H 2.293896 2.574450 2.574452 3.156985 1.209759 8 H 2.293827 2.574308 3.156974 2.574341 1.209771 6 7 8 6 H 0.000000 7 H 2.027735 0.000000 8 H 2.027706 2.027779 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 7 0 0.731136 0.000005 -0.000007 2 1 0 1.096466 0.155477 0.937885 3 1 0 1.096555 0.734479 -0.603575 4 1 0 1.096475 -0.889979 -0.334264 5 5 0 -0.936599 0.000011 0.000006 6 1 0 -1.241501 -0.191593 -1.154921 7 1 0 -1.241526 1.095988 0.411555 8 1 0 -1.241427 -0.904464 0.743344 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4938583 17.5065739 17.5064493 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 40.4425599489 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: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996125 0.087945 -0.000004 0.000000 Ang= 10.09 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) = -83.2246890431 A.U. after 5 cycles NFock= 5 Conv=0.59D-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 7 -0.000010604 0.000002075 0.000002359 2 1 0.000000544 -0.000001315 0.000000808 3 1 0.000001743 0.000002260 -0.000000670 4 1 0.000003075 -0.000000013 -0.000001715 5 5 0.000009082 -0.000003353 -0.000007680 6 1 0.000002042 0.000002198 0.000001152 7 1 -0.000002055 -0.000002209 0.000002681 8 1 -0.000003826 0.000000357 0.000003065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010604 RMS 0.000003816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005383 RMS 0.000002224 Search for a local minimum. Step number 27 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 19 20 21 22 23 24 25 26 27 DE= 5.65D-08 DEPred=-4.90D-09 R=-1.15D+01 Trust test=-1.15D+01 RLast= 5.73D-04 DXMaxT set to 7.50D-01 ITU= -1 0 0 1 1 1 1 0 1 0 -1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00178 0.03736 0.04059 0.04712 0.06515 Eigenvalues --- 0.08742 0.08868 0.10786 0.11716 0.15421 Eigenvalues --- 0.18125 0.19115 0.26371 0.26655 0.30068 Eigenvalues --- 0.47210 0.47870 0.49615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 RFO step: Lambda=-8.91469973D-10. 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=-9.66788075D-08 EMin= 1.78465054D-03 Quartic linear search produced a step of -0.97334. Iteration 1 RMS(Cart)= 0.00115257 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000077 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 -0.00001 0.00001 0.00000 1.92463 R2 1.92463 0.00000 0.00000 -0.00001 -0.00001 1.92462 R3 1.92462 0.00000 -0.00002 0.00003 0.00001 1.92463 R4 3.15156 -0.00001 0.00007 -0.00004 0.00003 3.15159 R5 2.28613 0.00000 -0.00008 0.00006 -0.00002 2.28610 R6 2.28611 0.00000 -0.00004 0.00004 0.00000 2.28612 R7 2.28614 0.00000 -0.00002 0.00002 0.00000 2.28613 A1 1.88278 0.00000 -0.00006 0.00006 0.00000 1.88278 A2 1.88279 0.00000 -0.00004 0.00001 -0.00003 1.88276 A3 1.93767 0.00000 -0.00007 0.00007 -0.00001 1.93766 A4 1.88281 0.00000 0.00006 -0.00002 0.00004 1.88285 A5 1.93777 0.00000 0.00015 -0.00019 -0.00004 1.93773 A6 1.93769 0.00000 -0.00004 0.00009 0.00004 1.93774 A7 1.82557 0.00000 0.00003 0.00000 0.00003 1.82560 A8 1.82561 0.00000 0.00005 -0.00011 -0.00005 1.82555 A9 1.82552 0.00000 -0.00007 0.00009 0.00002 1.82554 A10 1.98748 0.00000 0.00000 0.00002 0.00002 1.98749 A11 1.98742 0.00000 0.00004 0.00005 0.00009 1.98751 A12 1.98754 0.00000 -0.00005 -0.00006 -0.00011 1.98743 D1 -3.14146 0.00000 0.00019 0.00229 0.00248 -3.13898 D2 1.04731 0.00000 0.00015 0.00232 0.00247 1.04978 D3 -1.04715 0.00000 0.00021 0.00239 0.00260 -1.04455 D4 1.04733 0.00000 0.00021 0.00230 0.00251 1.04984 D5 -1.04709 0.00000 0.00017 0.00233 0.00250 -1.04458 D6 -3.14155 0.00000 0.00024 0.00240 0.00264 -3.13891 D7 -1.04712 0.00000 0.00006 0.00240 0.00246 -1.04466 D8 -3.14153 0.00000 0.00003 0.00242 0.00245 -3.13908 D9 1.04719 0.00000 0.00009 0.00250 0.00259 1.04978 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.002396 0.000060 NO RMS Displacement 0.001153 0.000040 NO Predicted change in Energy=-5.286887D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.787261 0.940893 -0.329710 2 1 0 -8.207620 0.144276 0.145663 3 1 0 -7.133807 1.380935 0.315759 4 1 0 -7.253757 0.586485 -1.121574 5 5 0 -8.953808 2.022578 -0.830227 6 1 0 -8.335032 2.908065 -1.374775 7 1 0 -9.507396 2.367124 0.188769 8 1 0 -9.658848 1.385720 -1.579143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018469 0.000000 3 H 1.018464 1.646612 0.000000 4 H 1.018469 1.646600 1.646652 0.000000 5 B 1.667751 2.244365 2.244414 2.244420 0.000000 6 H 2.293901 3.156976 2.575456 2.573519 1.209754 7 H 2.293865 2.575331 2.573445 3.156986 1.209762 8 H 2.293859 2.573364 3.156977 2.575385 1.209770 6 7 8 6 H 0.000000 7 H 2.027738 0.000000 8 H 2.027755 2.027709 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 7 0 0.731143 0.000011 -0.000006 2 1 0 1.096457 -0.683983 0.660279 3 1 0 1.096523 0.913793 0.262232 4 1 0 1.096532 -0.229869 -0.922463 5 5 0 -0.936607 0.000007 -0.000009 6 1 0 -1.241535 0.840159 -0.815282 7 1 0 -1.241482 0.285949 1.135250 8 1 0 -1.241463 -1.126162 -0.319929 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4940814 17.5062907 17.5062533 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 40.4424276836 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: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.923059 -0.384659 -0.000005 -0.000002 Ang= -45.25 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.885653 -0.464347 -0.000001 0.000000 Ang= -55.34 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) = -83.2246890237 A.U. after 6 cycles NFock= 6 Conv=0.21D-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 7 -0.000015320 -0.000000258 -0.000003718 2 1 0.000000166 0.000004136 0.000008104 3 1 0.000010086 0.000003570 -0.000006850 4 1 -0.000001004 -0.000000871 0.000000163 5 5 0.000001575 -0.000012617 0.000003657 6 1 0.000004101 0.000005745 0.000002610 7 1 -0.000003958 -0.000002100 0.000003459 8 1 0.000004355 0.000002394 -0.000007425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015320 RMS 0.000005910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009205 RMS 0.000003742 Search for a local minimum. Step number 28 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 19 20 21 22 23 24 25 26 27 28 DE= 1.94D-08 DEPred=-5.29D-08 R=-3.67D-01 Trust test=-3.67D-01 RLast= 7.57D-03 DXMaxT set to 3.75D-01 ITU= -1 -1 0 0 1 1 1 1 0 1 0 -1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00174 0.03716 0.04118 0.04702 0.05792 Eigenvalues --- 0.08510 0.08748 0.11008 0.11954 0.14875 Eigenvalues --- 0.17867 0.19193 0.26380 0.26448 0.29717 Eigenvalues --- 0.47330 0.47954 0.49532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.05475279D-07. 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=T Rises=F RFO-DIIS coefs: -0.01561 1.01561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00117063 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000080 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 1.92462 0.00000 0.00001 0.00000 0.00001 1.92463 R3 1.92463 0.00000 -0.00001 0.00001 0.00000 1.92463 R4 3.15159 -0.00001 -0.00003 -0.00005 -0.00008 3.15151 R5 2.28610 0.00001 0.00002 0.00001 0.00003 2.28614 R6 2.28612 0.00000 0.00000 0.00001 0.00001 2.28612 R7 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 A1 1.88278 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.88276 0.00000 0.00003 0.00000 0.00003 1.88279 A3 1.93766 0.00000 0.00001 0.00003 0.00004 1.93770 A4 1.88285 0.00000 -0.00004 -0.00003 -0.00007 1.88278 A5 1.93773 0.00000 0.00004 -0.00003 0.00001 1.93774 A6 1.93774 0.00000 -0.00004 0.00002 -0.00002 1.93772 A7 1.82560 0.00000 -0.00003 0.00000 -0.00003 1.82557 A8 1.82555 0.00000 0.00005 -0.00003 0.00002 1.82557 A9 1.82554 0.00000 -0.00002 0.00004 0.00002 1.82556 A10 1.98749 0.00000 -0.00002 0.00000 -0.00001 1.98748 A11 1.98751 0.00000 -0.00009 0.00003 -0.00006 1.98745 A12 1.98743 0.00000 0.00011 -0.00005 0.00006 1.98749 D1 -3.13898 0.00000 -0.00252 -0.00003 -0.00255 -3.14153 D2 1.04978 0.00000 -0.00251 -0.00003 -0.00253 1.04724 D3 -1.04455 -0.00001 -0.00264 0.00002 -0.00262 -1.04717 D4 1.04984 -0.00001 -0.00255 -0.00004 -0.00259 1.04725 D5 -1.04458 -0.00001 -0.00254 -0.00003 -0.00257 -1.04716 D6 -3.13891 -0.00001 -0.00268 0.00002 -0.00266 -3.14157 D7 -1.04466 0.00000 -0.00250 0.00000 -0.00250 -1.04715 D8 -3.13908 0.00000 -0.00249 0.00001 -0.00248 -3.14156 D9 1.04978 0.00000 -0.00263 0.00006 -0.00257 1.04721 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.002450 0.000060 NO RMS Displacement 0.001171 0.000040 NO Predicted change in Energy=-5.273778D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.787295 0.940895 -0.329706 2 1 0 -8.207503 0.144969 0.146960 3 1 0 -7.132960 1.381340 0.314603 4 1 0 -7.254731 0.585433 -1.121731 5 5 0 -8.953816 2.022550 -0.830206 6 1 0 -8.334914 2.908602 -1.373733 7 1 0 -9.508168 2.366245 0.188665 8 1 0 -9.658141 1.386043 -1.580091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018470 0.000000 3 H 1.018469 1.646620 0.000000 4 H 1.018470 1.646620 1.646618 0.000000 5 B 1.667708 2.244358 2.244383 2.244367 0.000000 6 H 2.293851 3.156961 2.574432 2.574376 1.209773 7 H 2.293848 2.574400 2.574396 3.156962 1.209765 8 H 2.293836 2.574358 3.156965 2.574384 1.209769 6 7 8 6 H 0.000000 7 H 2.027749 0.000000 8 H 2.027733 2.027754 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 7 0 0.731123 0.000001 -0.000002 2 1 0 1.096481 0.412724 0.856418 3 1 0 1.096513 0.535308 -0.785633 4 1 0 1.096488 -0.948040 -0.070771 5 5 0 -0.936585 0.000005 0.000001 6 1 0 -1.241482 -0.508306 -1.054612 7 1 0 -1.241478 1.167474 0.087110 8 1 0 -1.241462 -0.659189 0.967499 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936723 17.5069342 17.5069052 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 40.4427717086 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: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.810799 0.585325 0.000000 0.000002 Ang= 71.65 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) = -83.2246891021 A.U. after 5 cycles NFock= 5 Conv=0.56D-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 7 -0.000000556 -0.000002011 -0.000000196 2 1 0.000000772 0.000000029 0.000000082 3 1 0.000000049 0.000001300 0.000000594 4 1 -0.000000503 0.000000081 -0.000000320 5 5 0.000003436 0.000000738 -0.000003514 6 1 -0.000000436 -0.000000114 0.000001395 7 1 -0.000001163 0.000000113 0.000001206 8 1 -0.000001600 -0.000000135 0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001583 RMS 0.000000728 Search for a local minimum. Step number 29 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 19 20 21 22 23 24 25 26 27 28 29 DE= -7.84D-08 DEPred=-5.27D-08 R= 1.49D+00 Trust test= 1.49D+00 RLast= 7.69D-03 DXMaxT set to 3.75D-01 ITU= 0 -1 -1 0 0 1 1 1 1 0 1 0 -1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00173 0.03555 0.03980 0.04577 0.05286 Eigenvalues --- 0.08741 0.08868 0.10309 0.11788 0.14882 Eigenvalues --- 0.17813 0.19405 0.26404 0.27348 0.29782 Eigenvalues --- 0.47293 0.48361 0.49630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-9.72939821D-11. DIIS inversion failure, remove point 9. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.01152 -0.01152 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001906 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 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 R5 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R6 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R7 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93770 0.00000 0.00000 0.00002 0.00002 1.93772 A4 1.88278 0.00000 0.00000 0.00000 0.00000 1.88279 A5 1.93774 0.00000 0.00000 -0.00003 -0.00003 1.93771 A6 1.93772 0.00000 0.00000 0.00000 0.00000 1.93771 A7 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A8 1.82557 0.00000 0.00000 -0.00001 -0.00001 1.82557 A9 1.82556 0.00000 0.00000 0.00002 0.00002 1.82557 A10 1.98748 0.00000 0.00000 0.00000 0.00000 1.98748 A11 1.98745 0.00000 0.00000 0.00001 0.00001 1.98747 A12 1.98749 0.00000 0.00000 -0.00002 -0.00002 1.98748 D1 -3.14153 0.00000 -0.00003 -0.00002 -0.00005 -3.14158 D2 1.04724 0.00000 -0.00003 -0.00001 -0.00004 1.04721 D3 -1.04717 0.00000 -0.00003 0.00001 -0.00002 -1.04719 D4 1.04725 0.00000 -0.00003 -0.00001 -0.00004 1.04721 D5 -1.04716 0.00000 -0.00003 -0.00001 -0.00004 -1.04719 D6 -3.14157 0.00000 -0.00003 0.00001 -0.00002 -3.14159 D7 -1.04715 0.00000 -0.00003 0.00000 -0.00003 -1.04718 D8 -3.14156 0.00000 -0.00003 0.00001 -0.00002 -3.14158 D9 1.04721 0.00000 -0.00003 0.00002 -0.00001 1.04721 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000040 0.000060 YES RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-9.299543D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0185 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0185 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0185 -DE/DX = 0.0 ! ! R4 R(1,5) 1.6677 -DE/DX = 0.0 ! ! R5 R(5,6) 1.2098 -DE/DX = 0.0 ! ! R6 R(5,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(5,8) 1.2098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8758 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.8757 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0222 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8756 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0243 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.0229 -DE/DX = 0.0 ! ! A7 A(1,5,6) 104.5974 -DE/DX = 0.0 ! ! A8 A(1,5,7) 104.5976 -DE/DX = 0.0 ! ! A9 A(1,5,8) 104.5967 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.8743 -DE/DX = 0.0 ! ! A11 A(6,5,8) 113.8727 -DE/DX = 0.0 ! ! A12 A(7,5,8) 113.875 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -179.9967 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 60.0027 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -59.9984 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.003 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -59.9976 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) -179.9987 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -59.9974 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -179.9981 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 60.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.787295 0.940895 -0.329706 2 1 0 -8.207503 0.144969 0.146960 3 1 0 -7.132960 1.381340 0.314603 4 1 0 -7.254731 0.585433 -1.121731 5 5 0 -8.953816 2.022550 -0.830206 6 1 0 -8.334914 2.908602 -1.373733 7 1 0 -9.508168 2.366245 0.188665 8 1 0 -9.658141 1.386043 -1.580091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018470 0.000000 3 H 1.018469 1.646620 0.000000 4 H 1.018470 1.646620 1.646618 0.000000 5 B 1.667708 2.244358 2.244383 2.244367 0.000000 6 H 2.293851 3.156961 2.574432 2.574376 1.209773 7 H 2.293848 2.574400 2.574396 3.156962 1.209765 8 H 2.293836 2.574358 3.156965 2.574384 1.209769 6 7 8 6 H 0.000000 7 H 2.027749 0.000000 8 H 2.027733 2.027754 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 7 0 0.731123 0.000001 -0.000002 2 1 0 1.096481 0.412724 0.856418 3 1 0 1.096513 0.535308 -0.785633 4 1 0 1.096488 -0.948040 -0.070771 5 5 0 -0.936585 0.000005 0.000001 6 1 0 -1.241482 -0.508306 -1.054612 7 1 0 -1.241478 1.167474 0.087110 8 1 0 -1.241462 -0.659189 0.967499 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936723 17.5069342 17.5069052 ********************************************************************** 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 -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 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 0.95664 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44821 2.69202 2.69204 Alpha virt. eigenvalues -- 2.72451 2.90679 2.90679 3.04080 3.16379 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 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 2 2S 0.03475 0.00002 0.42801 0.00000 0.00000 3 2PX 0.00085 0.00036 0.06390 -0.00002 0.00001 4 2PY 0.00000 0.00000 0.00000 0.01335 0.49466 5 2PZ 0.00000 0.00000 0.00000 0.49466 -0.01335 6 3S 0.00450 0.00152 0.43475 0.00000 0.00000 7 3PX -0.00033 -0.00170 0.02084 -0.00001 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00683 0.25299 9 3PZ 0.00000 0.00000 0.00000 0.25299 -0.00683 10 4XX -0.00847 -0.00058 -0.00782 0.00000 0.00000 11 4YY -0.00828 -0.00020 -0.00880 -0.00308 -0.01204 12 4ZZ -0.00828 -0.00020 -0.00880 0.00308 0.01204 13 4XY 0.00000 0.00000 0.00000 0.00052 0.01944 14 4XZ 0.00000 0.00000 0.00000 0.01944 -0.00052 15 4YZ 0.00000 0.00000 0.00000 0.01390 -0.00356 16 2 H 1S 0.00022 0.00012 0.13832 0.24998 0.11227 17 2S -0.00040 0.00134 0.01201 0.14097 0.06331 18 3PX 0.00003 -0.00023 -0.00528 -0.00597 -0.00268 19 3PY 0.00003 -0.00006 -0.00802 -0.00820 0.00834 20 3PZ 0.00007 -0.00012 -0.01663 -0.00552 -0.00827 21 3 H 1S 0.00022 0.00012 0.13832 -0.22222 0.16036 22 2S -0.00040 0.00134 0.01201 -0.12532 0.09043 23 3PX 0.00003 -0.00023 -0.00528 0.00530 -0.00383 24 3PY 0.00004 -0.00007 -0.01040 0.01016 0.00508 25 3PZ -0.00007 0.00011 0.01526 -0.00226 0.01008 26 4 H 1S 0.00022 0.00012 0.13832 -0.02777 -0.27262 27 2S -0.00040 0.00134 0.01201 -0.01566 -0.15374 28 3PX 0.00003 -0.00023 -0.00528 0.00066 0.00651 29 3PY -0.00008 0.00013 0.01841 -0.00185 -0.00919 30 3PZ -0.00001 0.00001 0.00137 0.01201 -0.00192 31 5 B 1S -0.00001 0.99298 -0.02706 -0.00001 0.00000 32 2S -0.00017 0.05631 0.03785 0.00001 0.00000 33 2PX 0.00021 0.00146 0.04156 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00128 0.04743 35 2PZ 0.00000 0.00000 0.00000 0.04743 -0.00128 36 3S -0.00073 -0.02601 -0.01981 0.00001 0.00000 37 3PX -0.00024 -0.00134 -0.00934 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00005 -0.00180 39 3PZ 0.00000 0.00000 0.00000 -0.00180 0.00005 40 4XX 0.00046 -0.00924 0.01345 0.00000 0.00000 41 4YY 0.00000 -0.00921 -0.00343 0.00019 0.00076 42 4ZZ 0.00000 -0.00921 -0.00343 -0.00020 -0.00076 43 4XY 0.00000 0.00000 0.00000 0.00020 0.00731 44 4XZ 0.00000 0.00000 0.00000 0.00731 -0.00020 45 4YZ 0.00000 0.00000 0.00000 -0.00088 0.00023 46 6 H 1S 0.00004 -0.00063 0.00784 -0.01842 -0.00828 47 2S 0.00008 0.00507 0.00792 -0.01764 -0.00793 48 3PX -0.00002 0.00009 0.00083 -0.00054 -0.00024 49 3PY 0.00001 0.00013 0.00058 -0.00051 0.00067 50 3PZ 0.00001 0.00027 0.00121 -0.00020 -0.00052 51 7 H 1S 0.00004 -0.00063 0.00784 0.00205 0.02009 52 2S 0.00008 0.00507 0.00792 0.00196 0.01925 53 3PX -0.00002 0.00009 0.00083 0.00006 0.00059 54 3PY -0.00001 -0.00030 -0.00134 -0.00011 -0.00044 55 3PZ 0.00000 -0.00002 -0.00010 0.00090 -0.00012 56 8 H 1S 0.00004 -0.00063 0.00784 0.01638 -0.01182 57 2S 0.00008 0.00507 0.00792 0.01569 -0.01132 58 3PX -0.00002 0.00009 0.00083 0.00048 -0.00035 59 3PY 0.00001 0.00017 0.00076 0.00064 0.00046 60 3PZ -0.00001 -0.00025 -0.00111 0.00000 0.00063 6 7 8 9 10 O O O O V Eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 0.02816 1 1 N 1S 0.01262 0.05032 0.00000 0.00000 -0.13141 2 2S -0.02577 -0.12065 0.00000 0.00000 0.19934 3 2PX 0.39119 0.38006 0.00000 0.00000 0.16050 4 2PY -0.00001 0.00000 -0.07134 -0.00917 0.00000 5 2PZ 0.00003 0.00001 0.00917 -0.07134 0.00000 6 3S -0.05270 -0.22886 0.00000 0.00000 1.77362 7 3PX 0.24650 0.25598 0.00000 0.00000 0.30133 8 3PY 0.00000 0.00000 -0.02316 -0.00298 0.00000 9 3PZ 0.00001 0.00000 0.00298 -0.02316 0.00000 10 4XX -0.00292 0.01054 0.00000 0.00000 -0.02853 11 4YY 0.00144 -0.00034 0.00521 0.00191 -0.04114 12 4ZZ 0.00144 -0.00034 -0.00521 -0.00191 -0.04114 13 4XY 0.00000 0.00000 -0.01574 -0.00202 0.00000 14 4XZ 0.00000 0.00000 0.00202 -0.01574 0.00000 15 4YZ 0.00000 0.00000 0.00220 -0.00601 0.00000 16 2 H 1S 0.06602 0.04109 -0.02093 -0.06289 -0.06479 17 2S 0.03295 0.06122 -0.02202 -0.06618 -0.84321 18 3PX 0.00820 0.00995 -0.00071 -0.00215 -0.00241 19 3PY -0.00266 -0.00127 -0.00132 0.00094 -0.00517 20 3PZ -0.00552 -0.00264 0.00102 0.00070 -0.01073 21 3 H 1S 0.06600 0.04110 -0.04400 0.04957 -0.06479 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0.92311 4 2PY 0.80885 5 2PZ 0.80885 6 3S 0.84733 7 3PX 0.57276 8 3PY 0.43251 9 3PZ 0.43251 10 4XX -0.01310 11 4YY -0.01099 12 4ZZ -0.01099 13 4XY 0.00812 14 4XZ 0.00812 15 4YZ 0.00459 16 2 H 1S 0.50809 17 2S 0.16566 18 3PX 0.00657 19 3PY 0.00588 20 3PZ 0.01153 21 3 H 1S 0.50809 22 2S 0.16566 23 3PX 0.00657 24 3PY 0.00704 25 3PZ 0.01036 26 4 H 1S 0.50809 27 2S 0.16566 28 3PX 0.00657 29 3PY 0.01319 30 3PZ 0.00422 31 5 B 1S 1.99158 32 2S 0.51486 33 2PX 0.31550 34 2PY 0.60246 35 2PZ 0.60245 36 3S 0.33487 37 3PX 0.04271 38 3PY 0.25531 39 3PZ 0.25532 40 4XX 0.00905 41 4YY 0.01262 42 4ZZ 0.01261 43 4XY 0.00281 44 4XZ 0.00281 45 4YZ 0.00958 46 6 H 1S 0.52254 47 2S 0.58880 48 3PX 0.00090 49 3PY 0.00156 50 3PZ 0.00315 51 7 H 1S 0.52254 52 2S 0.58879 53 3PX 0.00090 54 3PY 0.00362 55 3PZ 0.00109 56 8 H 1S 0.52254 57 2S 0.58880 58 3PX 0.00090 59 3PY 0.00189 60 3PZ 0.00282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.475569 0.338532 0.338532 0.338533 0.182975 -0.027571 2 H 0.338532 0.418941 -0.021357 -0.021357 -0.017554 0.003405 3 H 0.338532 -0.021357 0.418942 -0.021357 -0.017553 -0.001442 4 H 0.338533 -0.021357 -0.021357 0.418940 -0.017554 -0.001442 5 B 0.182975 -0.017554 -0.017553 -0.017554 3.582084 0.417381 6 H -0.027571 0.003405 -0.001442 -0.001442 0.417381 0.766688 7 H -0.027571 -0.001442 -0.001442 0.003405 0.417381 -0.020034 8 H -0.027572 -0.001442 0.003405 -0.001442 0.417380 -0.020036 7 8 1 N -0.027571 -0.027572 2 H -0.001442 -0.001442 3 H -0.001442 0.003405 4 H 0.003405 -0.001442 5 B 0.417381 0.417380 6 H -0.020034 -0.020036 7 H 0.766684 -0.020034 8 H -0.020034 0.766691 Mulliken charges: 1 1 N -0.591427 2 H 0.302274 3 H 0.302272 4 H 0.302274 5 B 0.035460 6 H -0.116951 7 H -0.116949 8 H -0.116952 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315392 5 B -0.315392 Electronic spatial extent (au): = 117.9161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5646 Y= 0.0000 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1085 YY= -15.5735 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3567 YY= 0.1784 ZZ= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3852 YYY= -1.5519 ZZZ= 0.3528 XYY= 8.1061 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1062 YZZ= 1.5519 YYZ= -0.3528 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6759 YYYY= -34.2847 ZZZZ= -34.2846 XXXY= 0.0000 XXXZ= -0.0002 YYYX= -0.7643 YYYZ= 0.0000 ZZZX= 0.1738 ZZZY= 0.0000 XXYY= -23.5139 XXZZ= -23.5139 YYZZ= -11.4282 XXYZ= -0.0001 YYXZ= -0.1738 ZZXY= 0.7642 N-N= 4.044277170858D+01 E-N=-2.729732799385D+02 KE= 8.236809288339D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413397 21.956794 2 O -6.674532 10.799424 3 O -0.947460 1.854211 4 O -0.547908 1.348041 5 O -0.547908 1.348041 6 O -0.503824 1.216783 7 O -0.346826 1.214010 8 O -0.267002 0.723373 9 O -0.266997 0.723370 10 V 0.028159 1.063381 11 V 0.105845 1.055967 12 V 0.105845 1.055966 13 V 0.185772 1.078447 14 V 0.220699 0.666480 15 V 0.220704 0.666480 16 V 0.249686 1.207341 17 V 0.454987 1.389576 18 V 0.454989 1.389582 19 V 0.478579 1.641704 20 V 0.652915 1.724236 21 V 0.652916 1.724236 22 V 0.668596 2.061067 23 V 0.788837 2.227964 24 V 0.801403 2.818144 25 V 0.801404 2.818149 26 V 0.887433 2.303195 27 V 0.956644 2.076347 28 V 0.956651 2.076361 29 V 0.999667 2.325892 30 V 1.184939 2.115840 31 V 1.184943 2.115848 32 V 1.441654 2.589017 33 V 1.549164 2.505884 34 V 1.549169 2.505886 35 V 1.661031 2.852344 36 V 1.761029 2.730428 37 V 1.761037 2.730438 38 V 2.005189 2.906639 39 V 2.086596 2.772373 40 V 2.181076 3.442078 41 V 2.181078 3.442080 42 V 2.270501 3.109659 43 V 2.270503 3.109673 44 V 2.294567 3.615120 45 V 2.443360 3.302170 46 V 2.443373 3.302179 47 V 2.448209 3.174784 48 V 2.692024 3.490743 49 V 2.692036 3.490755 50 V 2.724511 3.722080 51 V 2.906787 3.974478 52 V 2.906791 3.974483 53 V 3.040798 4.391858 54 V 3.163789 5.631205 55 V 3.219121 4.594416 56 V 3.219124 4.594417 57 V 3.402009 5.213059 58 V 3.402014 5.213058 59 V 3.636989 7.739629 60 V 4.113584 9.217064 Total kinetic energy from orbitals= 8.236809288339D+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: Title Card Required 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 N 1 S Cor( 1S) 1.99973 -14.26080 2 N 1 S Val( 2S) 1.43832 -0.67179 3 N 1 S Ryd( 3S) 0.00104 1.39035 4 N 1 S Ryd( 4S) 0.00000 3.83691 5 N 1 px Val( 2p) 1.62709 -0.30117 6 N 1 px Ryd( 3p) 0.00337 0.79989 7 N 1 py Val( 2p) 1.44429 -0.27994 8 N 1 py Ryd( 3p) 0.00046 0.76245 9 N 1 pz Val( 2p) 1.44429 -0.27994 10 N 1 pz Ryd( 3p) 0.00046 0.76245 11 N 1 dxy Ryd( 3d) 0.00111 2.16255 12 N 1 dxz Ryd( 3d) 0.00111 2.16256 13 N 1 dyz Ryd( 3d) 0.00029 2.38765 14 N 1 dx2y2 Ryd( 3d) 0.00010 2.32275 15 N 1 dz2 Ryd( 3d) 0.00023 2.36602 16 H 2 S Val( 1S) 0.56152 0.09989 17 H 2 S Ryd( 2S) 0.00110 0.55194 18 H 2 px Ryd( 2p) 0.00031 2.37509 19 H 2 py Ryd( 2p) 0.00029 2.41435 20 H 2 pz Ryd( 2p) 0.00050 2.79870 21 H 3 S Val( 1S) 0.56152 0.09989 22 H 3 S Ryd( 2S) 0.00110 0.55193 23 H 3 px Ryd( 2p) 0.00031 2.37510 24 H 3 py Ryd( 2p) 0.00033 2.49367 25 H 3 pz Ryd( 2p) 0.00045 2.71937 26 H 4 S Val( 1S) 0.56152 0.09989 27 H 4 S Ryd( 2S) 0.00110 0.55194 28 H 4 px Ryd( 2p) 0.00031 2.37509 29 H 4 py Ryd( 2p) 0.00056 2.91155 30 H 4 pz Ryd( 2p) 0.00022 2.30150 31 B 5 S Cor( 1S) 1.99948 -6.58885 32 B 5 S Val( 2S) 0.85080 0.04309 33 B 5 S Ryd( 3S) 0.00019 0.80494 34 B 5 S Ryd( 4S) 0.00001 3.57320 35 B 5 px Val( 2p) 0.40543 0.09585 36 B 5 px Ryd( 3p) 0.00133 0.48330 37 B 5 py Val( 2p) 0.95401 0.11563 38 B 5 py Ryd( 3p) 0.00097 0.44947 39 B 5 pz Val( 2p) 0.95401 0.11562 40 B 5 pz Ryd( 3p) 0.00097 0.44947 41 B 5 dxy Ryd( 3d) 0.00008 1.70370 42 B 5 dxz Ryd( 3d) 0.00008 1.70369 43 B 5 dyz Ryd( 3d) 0.00093 1.98477 44 B 5 dx2y2 Ryd( 3d) 0.00131 1.95049 45 B 5 dz2 Ryd( 3d) 0.00105 1.97332 46 H 6 S Val( 1S) 1.05825 0.04401 47 H 6 S Ryd( 2S) 0.00014 0.80212 48 H 6 px Ryd( 2p) 0.00008 2.33638 49 H 6 py Ryd( 2p) 0.00007 2.43969 50 H 6 pz Ryd( 2p) 0.00023 2.79625 51 H 7 S Val( 1S) 1.05825 0.04402 52 H 7 S Ryd( 2S) 0.00014 0.80212 53 H 7 px Ryd( 2p) 0.00008 2.33638 54 H 7 py Ryd( 2p) 0.00028 2.90100 55 H 7 pz Ryd( 2p) 0.00002 2.33496 56 H 8 S Val( 1S) 1.05825 0.04401 57 H 8 S Ryd( 2S) 0.00014 0.80212 58 H 8 px Ryd( 2p) 0.00008 2.33637 59 H 8 py Ryd( 2p) 0.00010 2.51326 60 H 8 pz Ryd( 2p) 0.00020 2.72270 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.96191 1.99973 5.95399 0.00818 7.96191 H 2 0.43629 0.00000 0.56152 0.00219 0.56371 H 3 0.43628 0.00000 0.56152 0.00219 0.56372 H 4 0.43629 0.00000 0.56152 0.00219 0.56371 B 5 -0.17065 1.99948 3.16425 0.00692 5.17065 H 6 -0.05877 0.00000 1.05825 0.00052 1.05877 H 7 -0.05877 0.00000 1.05825 0.00052 1.05877 H 8 -0.05877 0.00000 1.05825 0.00052 1.05877 ======================================================================= * 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 ---------------------------------------------------------------------------- N 1 [core]2S( 1.44)2p( 4.52) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 0.56) B 5 [core]2S( 0.85)2p( 2.31) H 6 1S( 1.06) H 7 1S( 1.06) H 8 1S( 1.06) 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 17.95496 0.04504 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 17.95496 ( 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 0.04504 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) N 1 - H 2 ( 72.14%) 0.8494* N 1 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 0.3543 0.0063 0.7351 0.0131 0.0086 0.0179 0.0089 0.0018 0.0072 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0048 -0.0135 -0.0281 2. (1.99648) BD ( 1) N 1 - H 3 ( 72.14%) 0.8494* N 1 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 0.4595 0.0082 -0.6744 -0.0121 0.0112 -0.0164 -0.0106 0.0003 0.0046 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0048 -0.0176 0.0258 3. (1.99648) BD ( 1) N 1 - H 4 ( 72.14%) 0.8494* N 1 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 0.8138 0.0146 0.0607 0.0011 0.0198 0.0015 -0.0017 0.0074 0.0087 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0048 -0.0311 -0.0023 4. (1.99380) BD ( 1) N 1 - B 5 ( 81.88%) 0.9049* N 1 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0012 ( 18.12%) 0.4257* B 5 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 5. (1.99084) BD ( 1) B 5 - H 6 ( 46.88%) 0.6847* B 5 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 -0.3543 0.0030 -0.7351 0.0063 0.0017 0.0036 0.0198 -0.0057 0.0215 ( 53.12%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 0.0070 0.0146 6. (1.99084) BD ( 1) B 5 - H 7 ( 46.88%) 0.6847* B 5 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 0.8138 -0.0070 0.0607 -0.0005 -0.0040 -0.0003 0.0038 -0.0261 -0.0138 ( 53.12%) 0.7289* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 -0.0161 -0.0012 7. (1.99084) BD ( 1) B 5 - H 8 ( 46.88%) 0.6847* B 5 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 -0.4595 0.0039 0.6744 -0.0058 0.0022 -0.0033 -0.0236 -0.0090 0.0159 ( 53.12%) 0.7289* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 0.0091 -0.0134 8. (1.99973) CR ( 1) N 1 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 9. (1.99947) CR ( 1) B 5 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 10. (0.00047) RY*( 1) N 1 s( 59.93%)p 0.63( 37.71%)d 0.04( 2.36%) 0.0000 -0.0191 0.7732 -0.0317 0.0350 0.6131 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.1330 0.0768 11. (0.00032) RY*( 2) N 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0257 -0.0560 -0.0003 -0.0006 0.9734 0.0103 -0.0466 0.1078 0.1867 12. (0.00032) RY*( 3) N 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0006 -0.0257 -0.0559 -0.0103 0.9734 0.2156 0.0233 0.0404 13. (0.00003) RY*( 4) N 1 s( 38.61%)p 1.59( 61.33%)d 0.00( 0.06%) 14. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 15. (0.00000) RY*( 6) N 1 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 16. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 17. (0.00000) RY*( 8) N 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 18. (0.00000) RY*( 9) N 1 s( 1.38%)p 0.31( 0.43%)d71.04( 98.19%) 19. (0.00000) RY*(10) N 1 s( 0.47%)p 0.32( 0.15%)d99.99( 99.38%) 20. (0.00119) RY*( 1) H 2 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.2942 -0.0181 -0.0375 21. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0002 0.9009 -0.4341 22. (0.00021) RY*( 3) H 2 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.9447 0.0600 0.1249 23. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 24. (0.00119) RY*( 1) H 3 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9549 0.2941 -0.0234 0.0344 25. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.8264 0.5631 26. (0.00021) RY*( 3) H 3 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.9447 0.0781 -0.1145 27. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 28. (0.00119) RY*( 1) H 4 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.2942 0.0415 0.0031 29. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0745 0.9972 30. (0.00021) RY*( 3) H 4 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.9447 -0.1382 -0.0104 31. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 32. (0.00100) RY*( 1) B 5 s( 0.00%)p 1.00( 92.44%)d 0.08( 7.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0034 0.2438 0.0009 -0.0277 0.0619 0.1073 33. (0.00100) RY*( 2) B 5 s( 0.00%)p 1.00( 92.44%)d 0.08( 7.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0034 0.0134 0.9614 -0.0008 0.2438 0.1238 0.0138 0.0240 34. (0.00067) RY*( 3) B 5 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 35. (0.00002) RY*( 4) B 5 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 36. (0.00000) RY*( 5) B 5 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 37. (0.00000) RY*( 6) B 5 s( 0.00%)p 1.00( 6.04%)d15.54( 93.96%) 38. (0.00000) RY*( 7) B 5 s( 0.00%)p 1.00( 6.05%)d15.54( 93.95%) 39. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 1.61%)d61.15( 98.39%) 40. (0.00000) RY*( 9) B 5 s( 0.57%)p 7.40( 4.22%)d99.99( 95.21%) 41. (0.00000) RY*(10) B 5 s( 0.18%)p13.43( 2.46%)d99.99( 97.36%) 42. (0.00014) RY*( 1) H 6 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.1386 -0.0151 -0.0312 43. (0.00001) RY*( 2) H 6 s( 1.93%)p50.86( 98.07%) 44. (0.00001) RY*( 3) H 6 s( 0.03%)p99.99( 99.97%) 45. (0.00001) RY*( 4) H 6 s( 0.12%)p99.99( 99.88%) 46. (0.00014) RY*( 1) H 7 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.1386 0.0346 0.0026 47. (0.00001) RY*( 2) H 7 s( 1.93%)p50.84( 98.07%) 48. (0.00001) RY*( 3) H 7 s( 0.14%)p99.99( 99.86%) 49. (0.00001) RY*( 4) H 7 s( 0.00%)p 1.00(100.00%) 50. (0.00014) RY*( 1) H 8 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.1386 -0.0196 0.0286 51. (0.00001) RY*( 2) H 8 s( 1.93%)p50.86( 98.07%) 52. (0.00001) RY*( 3) H 8 s( 0.05%)p99.99( 99.95%) 53. (0.00001) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 54. (0.00813) BD*( 1) N 1 - H 2 ( 27.86%) 0.5278* N 1 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 -0.3543 -0.0063 -0.7351 -0.0131 -0.0086 -0.0179 -0.0089 -0.0018 -0.0072 ( 72.14%) -0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0048 0.0135 0.0281 55. (0.00813) BD*( 1) N 1 - H 3 ( 27.86%) 0.5278* N 1 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 -0.4595 -0.0082 0.6744 0.0121 -0.0112 0.0164 0.0106 -0.0003 -0.0046 ( 72.14%) -0.8494* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0048 0.0176 -0.0258 56. (0.00813) BD*( 1) N 1 - H 4 ( 27.86%) 0.5278* N 1 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 -0.8138 -0.0146 -0.0607 -0.0011 -0.0198 -0.0015 0.0017 -0.0074 -0.0087 ( 72.14%) -0.8494* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0048 0.0311 0.0023 57. (0.00525) BD*( 1) N 1 - B 5 ( 18.12%) 0.4257* N 1 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 -0.8030 0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0012 ( 81.88%) -0.9049* B 5 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 58. (0.00206) BD*( 1) B 5 - H 6 ( 53.12%) 0.7289* B 5 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 -0.3543 0.0030 -0.7351 0.0063 0.0017 0.0036 0.0198 -0.0057 0.0215 ( 46.88%) -0.6847* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 0.0070 0.0146 59. (0.00206) BD*( 1) B 5 - H 7 ( 53.12%) 0.7289* B 5 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 0.8138 -0.0070 0.0607 -0.0005 -0.0040 -0.0003 0.0038 -0.0261 -0.0138 ( 46.88%) -0.6847* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 -0.0161 -0.0012 60. (0.00206) BD*( 1) B 5 - H 8 ( 53.12%) 0.7289* B 5 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 -0.4595 0.0039 0.6744 -0.0058 0.0022 -0.0033 -0.0236 -0.0090 0.0159 ( 46.88%) -0.6847* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 0.0091 -0.0134 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) N 1 - H 2 32.8 48.5 33.8 46.0 1.7 -- -- -- 2. BD ( 1) N 1 - H 3 140.5 55.7 139.7 53.3 1.7 -- -- -- 3. BD ( 1) N 1 - H 4 94.0 291.1 93.9 292.8 1.7 -- -- -- 5. BD ( 1) B 5 - H 6 150.7 239.0 149.7 235.5 2.0 -- -- -- 6. BD ( 1) B 5 - H 7 85.9 104.6 85.9 106.7 2.0 -- -- -- 7. BD ( 1) B 5 - H 8 36.9 245.2 37.6 242.1 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) N 1 - H 2 / 57. BD*( 1) N 1 - B 5 0.81 0.94 0.025 2. BD ( 1) N 1 - H 3 / 57. BD*( 1) N 1 - B 5 0.81 0.94 0.025 3. BD ( 1) N 1 - H 4 / 32. RY*( 1) B 5 0.52 1.22 0.023 3. BD ( 1) N 1 - H 4 / 57. BD*( 1) N 1 - B 5 0.81 0.94 0.025 4. BD ( 1) N 1 - B 5 / 20. RY*( 1) H 2 0.73 1.32 0.028 4. BD ( 1) N 1 - B 5 / 24. RY*( 1) H 3 0.73 1.32 0.028 4. BD ( 1) N 1 - B 5 / 28. RY*( 1) H 4 0.73 1.32 0.028 4. BD ( 1) N 1 - B 5 / 54. BD*( 1) N 1 - H 2 1.47 1.02 0.035 4. BD ( 1) N 1 - B 5 / 55. BD*( 1) N 1 - H 3 1.47 1.02 0.035 4. BD ( 1) N 1 - B 5 / 56. BD*( 1) N 1 - H 4 1.47 1.02 0.035 5. BD ( 1) B 5 - H 6 / 54. BD*( 1) N 1 - H 2 2.15 0.76 0.036 5. BD ( 1) B 5 - H 6 / 57. BD*( 1) N 1 - B 5 0.54 0.61 0.016 6. BD ( 1) B 5 - H 7 / 56. BD*( 1) N 1 - H 4 2.15 0.76 0.036 6. BD ( 1) B 5 - H 7 / 57. BD*( 1) N 1 - B 5 0.54 0.61 0.016 7. BD ( 1) B 5 - H 8 / 55. BD*( 1) N 1 - H 3 2.15 0.76 0.036 7. BD ( 1) B 5 - H 8 / 57. BD*( 1) N 1 - B 5 0.54 0.61 0.016 8. CR ( 1) N 1 / 34. RY*( 3) B 5 0.92 14.87 0.104 8. CR ( 1) N 1 / 57. BD*( 1) N 1 - B 5 0.52 14.53 0.077 9. CR ( 1) B 5 / 57. BD*( 1) N 1 - B 5 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) N 1 - H 2 1.99648 -0.67484 57(g) 2. BD ( 1) N 1 - H 3 1.99648 -0.67484 57(g) 3. BD ( 1) N 1 - H 4 1.99648 -0.67484 57(g),32(v) 4. BD ( 1) N 1 - B 5 1.99380 -0.59805 54(g),55(g),56(g),20(v) 24(v),28(v) 5. BD ( 1) B 5 - H 6 1.99084 -0.33984 54(v),57(g) 6. BD ( 1) B 5 - H 7 1.99084 -0.33984 56(v),57(g) 7. BD ( 1) B 5 - H 8 1.99084 -0.33984 55(v),57(g) 8. CR ( 1) N 1 1.99973 -14.26067 34(v),57(g) 9. CR ( 1) B 5 1.99947 -6.58891 57(g) 10. RY*( 1) N 1 0.00047 1.25797 11. RY*( 2) N 1 0.00032 2.28898 12. RY*( 3) N 1 0.00032 2.28900 13. RY*( 4) N 1 0.00003 0.95467 14. RY*( 5) N 1 0.00000 0.76436 15. RY*( 6) N 1 0.00000 3.82299 16. RY*( 7) N 1 0.00000 0.76442 17. RY*( 8) N 1 0.00000 2.25309 18. RY*( 9) N 1 0.00000 2.28792 19. RY*( 10) N 1 0.00000 2.26489 20. RY*( 1) H 2 0.00119 0.72000 21. RY*( 2) H 2 0.00022 2.29808 22. RY*( 3) H 2 0.00021 2.15138 23. RY*( 4) H 2 0.00001 2.96048 24. RY*( 1) H 3 0.00119 0.71996 25. RY*( 2) H 3 0.00022 2.29808 26. RY*( 3) H 3 0.00021 2.15141 27. RY*( 4) H 3 0.00001 2.96048 28. RY*( 1) H 4 0.00119 0.71999 29. RY*( 2) H 4 0.00022 2.29808 30. RY*( 3) H 4 0.00021 2.15139 31. RY*( 4) H 4 0.00001 2.96048 32. RY*( 1) B 5 0.00100 0.54830 33. RY*( 2) B 5 0.00100 0.54830 34. RY*( 3) B 5 0.00067 0.60747 35. RY*( 4) B 5 0.00002 0.82437 36. RY*( 5) B 5 0.00000 3.51426 37. RY*( 6) B 5 0.00000 1.63829 38. RY*( 7) B 5 0.00000 1.63827 39. RY*( 8) B 5 0.00000 1.94511 40. RY*( 9) B 5 0.00000 1.86289 41. RY*( 10) B 5 0.00000 1.91832 42. RY*( 1) H 6 0.00014 0.83242 43. RY*( 2) H 6 0.00001 2.30144 44. RY*( 3) H 6 0.00001 2.44002 45. RY*( 4) H 6 0.00001 2.79837 46. RY*( 1) H 7 0.00014 0.83243 47. RY*( 2) H 7 0.00001 2.30143 48. RY*( 3) H 7 0.00001 2.90343 49. RY*( 4) H 7 0.00001 2.33497 50. RY*( 1) H 8 0.00014 0.83242 51. RY*( 2) H 8 0.00001 2.30143 52. RY*( 3) H 8 0.00001 2.51416 53. RY*( 4) H 8 0.00001 2.72423 54. BD*( 1) N 1 - H 2 0.00813 0.41822 55. BD*( 1) N 1 - H 3 0.00813 0.41822 56. BD*( 1) N 1 - H 4 0.00813 0.41822 57. BD*( 1) N 1 - B 5 0.00525 0.26781 58. BD*( 1) B 5 - H 6 0.00206 0.48721 59. BD*( 1) B 5 - H 7 0.00206 0.48722 60. BD*( 1) B 5 - H 8 0.00206 0.48722 ------------------------------- Total Lewis 17.95496 ( 99.7498%) 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-119-04-S|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|MILMINDANI|13-May-2 026|0||# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafi ne pop=(full,nbo)||Title Card Required||0,1|N,-7.7872948611,0.94089463 12,-0.3297058266|H,-8.2075029646,0.1449692981,0.1469595255|H,-7.132960 004,1.3813395522,0.314602746|H,-7.2547311619,0.5854327034,-1.121730616 7|B,-8.9538163525,2.0225496083,-0.8302060816|H,-8.3349136544,2.9086017 292,-1.3737329676|H,-9.5081683621,2.3662448653,0.1886654384|H,-9.65814 12894,1.3860427023,-1.5800905374||Version=EM64W-G16RevC.01|State=1-A|H F=-83.2246891|RMSD=5.557e-009|RMSF=1.294e-006|Dipole=1.5313451,-1.4199 536,0.657042|Quadrupole=-0.0620024,-0.0347649,0.0967673,0.1804465,-0.0 83509,0.0774394|PG=C01 [X(B1H6N1)]||@ The archive entry for this job was punched. IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 6 minutes 0.0 seconds. Elapsed time: 0 days 0 hours 5 minutes 25.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed May 13 14:31:42 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: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,-7.7872948611,0.9408946312,-0.3297058266 H,0,-8.2075029646,0.1449692981,0.1469595255 H,0,-7.132960004,1.3813395522,0.314602746 H,0,-7.2547311619,0.5854327034,-1.1217306167 B,0,-8.9538163525,2.0225496083,-0.8302060816 H,0,-8.3349136544,2.9086017292,-1.3737329676 H,0,-9.5081683621,2.3662448653,0.1886654384 H,0,-9.6581412894,1.3860427023,-1.5800905374 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0185 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0185 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0185 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.6677 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.2098 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.2098 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.2098 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.8758 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.8757 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0222 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.8756 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.0243 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.0229 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 104.5974 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 104.5976 calculate D2E/DX2 analytically ! ! A9 A(1,5,8) 104.5967 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.8743 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 113.8727 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 113.875 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -179.9967 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 60.0027 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,8) -59.9984 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.003 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -59.9976 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,8) -179.9987 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -59.9974 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -179.9981 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,8) 60.0009 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 7 0 -7.787295 0.940895 -0.329706 2 1 0 -8.207503 0.144969 0.146960 3 1 0 -7.132960 1.381340 0.314603 4 1 0 -7.254731 0.585433 -1.121731 5 5 0 -8.953816 2.022550 -0.830206 6 1 0 -8.334914 2.908602 -1.373733 7 1 0 -9.508168 2.366245 0.188665 8 1 0 -9.658141 1.386043 -1.580091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018470 0.000000 3 H 1.018469 1.646620 0.000000 4 H 1.018470 1.646620 1.646618 0.000000 5 B 1.667708 2.244358 2.244383 2.244367 0.000000 6 H 2.293851 3.156961 2.574432 2.574376 1.209773 7 H 2.293848 2.574400 2.574396 3.156962 1.209765 8 H 2.293836 2.574358 3.156965 2.574384 1.209769 6 7 8 6 H 0.000000 7 H 2.027749 0.000000 8 H 2.027733 2.027754 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 7 0 0.731123 0.000001 -0.000002 2 1 0 1.096481 0.412724 0.856418 3 1 0 1.096513 0.535308 -0.785633 4 1 0 1.096488 -0.948040 -0.070771 5 5 0 -0.936585 0.000005 0.000001 6 1 0 -1.241482 -0.508306 -1.054612 7 1 0 -1.241478 1.167474 0.087110 8 1 0 -1.241462 -0.659189 0.967499 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936723 17.5069342 17.5069052 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 40.4427717086 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: "C:\Users\milmindani\Gaussian\NH3BH3 Optimisation.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) = -83.2246891021 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -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 1.08D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.06D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.45D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.72D-06. 6 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 126 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 -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 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 0.95664 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44821 2.69202 2.69204 Alpha virt. eigenvalues -- 2.72451 2.90679 2.90679 3.04080 3.16379 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 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 2 2S 0.03475 0.00002 0.42801 0.00000 0.00000 3 2PX 0.00085 0.00036 0.06390 -0.00002 0.00001 4 2PY 0.00000 0.00000 0.00000 0.00873 0.49477 5 2PZ 0.00000 0.00000 0.00000 0.49477 -0.00873 6 3S 0.00450 0.00152 0.43475 0.00000 0.00000 7 3PX -0.00033 -0.00170 0.02084 -0.00001 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00446 0.25304 9 3PZ 0.00000 0.00000 0.00000 0.25304 -0.00446 10 4XX -0.00847 -0.00058 -0.00782 0.00000 0.00000 11 4YY -0.00828 -0.00020 -0.00880 -0.00297 -0.01207 12 4ZZ -0.00828 -0.00020 -0.00880 0.00297 0.01207 13 4XY 0.00000 0.00000 0.00000 0.00034 0.01944 14 4XZ 0.00000 0.00000 0.00000 0.01944 -0.00034 15 4YZ 0.00000 0.00000 0.00000 0.01394 -0.00343 16 2 H 1S 0.00022 0.00012 0.13832 0.24892 0.11460 17 2S -0.00040 0.00134 0.01201 0.14038 0.06463 18 3PX 0.00003 -0.00023 -0.00528 -0.00594 -0.00273 19 3PY 0.00003 -0.00006 -0.00802 -0.00827 0.00826 20 3PZ 0.00007 -0.00012 -0.01663 -0.00544 -0.00832 21 3 H 1S 0.00022 0.00012 0.13832 -0.22371 0.15828 22 2S -0.00040 0.00134 0.01201 -0.12616 0.08926 23 3PX 0.00003 -0.00023 -0.00528 0.00534 -0.00378 24 3PY 0.00004 -0.00007 -0.01040 0.01011 0.00517 25 3PZ -0.00007 0.00011 0.01526 -0.00235 0.01006 26 4 H 1S 0.00022 0.00012 0.13832 -0.02522 -0.27287 27 2S -0.00040 0.00134 0.01201 -0.01422 -0.15388 28 3PX 0.00003 -0.00023 -0.00528 0.00060 0.00651 29 3PY -0.00008 0.00013 0.01841 -0.00176 -0.00920 30 3PZ -0.00001 0.00001 0.00137 0.01203 -0.00181 31 5 B 1S -0.00001 0.99298 -0.02706 -0.00001 0.00000 32 2S -0.00017 0.05631 0.03785 0.00001 0.00000 33 2PX 0.00021 0.00146 0.04156 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00084 0.04744 35 2PZ 0.00000 0.00000 0.00000 0.04744 -0.00084 36 3S -0.00073 -0.02601 -0.01981 0.00001 0.00000 37 3PX -0.00024 -0.00134 -0.00934 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00003 -0.00180 39 3PZ 0.00000 0.00000 0.00000 -0.00180 0.00003 40 4XX 0.00046 -0.00924 0.01345 0.00000 0.00000 41 4YY 0.00000 -0.00921 -0.00343 0.00019 0.00076 42 4ZZ 0.00000 -0.00921 -0.00343 -0.00019 -0.00076 43 4XY 0.00000 0.00000 0.00000 0.00013 0.00731 44 4XZ 0.00000 0.00000 0.00000 0.00731 -0.00013 45 4YZ 0.00000 0.00000 0.00000 -0.00088 0.00022 46 6 H 1S 0.00004 -0.00063 0.00784 -0.01834 -0.00845 47 2S 0.00008 0.00507 0.00792 -0.01757 -0.00809 48 3PX -0.00002 0.00009 0.00083 -0.00054 -0.00025 49 3PY 0.00001 0.00013 0.00058 -0.00052 0.00066 50 3PZ 0.00001 0.00027 0.00121 -0.00020 -0.00053 51 7 H 1S 0.00004 -0.00063 0.00784 0.00186 0.02011 52 2S 0.00008 0.00507 0.00792 0.00178 0.01926 53 3PX -0.00002 0.00009 0.00083 0.00005 0.00059 54 3PY -0.00001 -0.00030 -0.00134 -0.00011 -0.00044 55 3PZ 0.00000 -0.00002 -0.00010 0.00090 -0.00012 56 8 H 1S 0.00004 -0.00063 0.00784 0.01649 -0.01167 57 2S 0.00008 0.00507 0.00792 0.01580 -0.01117 58 3PX -0.00002 0.00009 0.00083 0.00048 -0.00034 59 3PY 0.00001 0.00017 0.00076 0.00064 0.00047 60 3PZ -0.00001 -0.00025 -0.00111 -0.00001 0.00063 6 7 8 9 10 O O O O V Eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 0.02816 1 1 N 1S 0.01262 0.05032 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0.00243 47 2S -0.00138 0.00568 0.00003 0.00015 0.00095 48 3PX -0.00001 0.00001 0.00000 -0.00001 0.00002 49 3PY -0.00001 -0.00001 0.00000 0.00000 -0.00002 50 3PZ -0.00001 0.00008 0.00000 0.00001 0.00003 51 7 H 1S 0.00679 -0.00067 0.00046 0.00000 0.00009 52 2S 0.00821 -0.00300 0.00018 0.00000 0.00003 53 3PX 0.00003 -0.00001 -0.00001 0.00000 0.00000 54 3PY 0.00013 -0.00001 0.00001 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 56 8 H 1S 0.00000 0.00276 0.00015 0.00032 0.00344 57 2S -0.00012 0.00403 0.00006 0.00013 0.00134 58 3PX -0.00001 0.00000 0.00000 -0.00001 0.00003 59 3PY 0.00000 -0.00001 0.00000 0.00001 0.00001 60 3PZ -0.00001 0.00004 0.00001 0.00000 0.00004 46 47 48 49 50 46 6 H 1S 0.20654 47 2S 0.15097 0.25783 48 3PX 0.00000 0.00000 0.00007 49 3PY 0.00000 0.00000 0.00000 0.00010 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 51 7 H 1S -0.00010 -0.00300 0.00000 0.00002 0.00000 52 2S -0.00300 -0.01432 0.00000 0.00019 -0.00001 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00001 0.00005 0.00000 0.00000 0.00000 55 3PZ 0.00001 0.00012 0.00000 0.00000 0.00000 56 8 H 1S -0.00010 -0.00300 0.00000 0.00000 0.00002 57 2S -0.00300 -0.01432 0.00000 0.00001 0.00016 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 60 3PZ 0.00002 0.00019 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20654 52 2S 0.15097 0.25782 53 3PX 0.00000 0.00000 0.00007 54 3PY 0.00000 0.00000 0.00000 0.00024 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 56 8 H 1S -0.00010 -0.00300 0.00000 0.00001 0.00001 57 2S -0.00300 -0.01432 0.00000 0.00009 0.00009 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00002 0.00020 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20654 57 2S 0.15097 0.25783 58 3PX 0.00000 0.00000 0.00007 59 3PY 0.00000 0.00000 0.00000 0.00012 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 Gross orbital populations: 1 1 1 N 1S 1.99170 2 2S 0.78803 3 2PX 0.92311 4 2PY 0.80885 5 2PZ 0.80885 6 3S 0.84733 7 3PX 0.57276 8 3PY 0.43251 9 3PZ 0.43251 10 4XX -0.01310 11 4YY -0.01099 12 4ZZ -0.01099 13 4XY 0.00812 14 4XZ 0.00812 15 4YZ 0.00459 16 2 H 1S 0.50809 17 2S 0.16566 18 3PX 0.00657 19 3PY 0.00588 20 3PZ 0.01153 21 3 H 1S 0.50809 22 2S 0.16566 23 3PX 0.00657 24 3PY 0.00704 25 3PZ 0.01036 26 4 H 1S 0.50809 27 2S 0.16566 28 3PX 0.00657 29 3PY 0.01319 30 3PZ 0.00422 31 5 B 1S 1.99158 32 2S 0.51486 33 2PX 0.31550 34 2PY 0.60246 35 2PZ 0.60245 36 3S 0.33487 37 3PX 0.04271 38 3PY 0.25531 39 3PZ 0.25532 40 4XX 0.00905 41 4YY 0.01262 42 4ZZ 0.01261 43 4XY 0.00281 44 4XZ 0.00281 45 4YZ 0.00958 46 6 H 1S 0.52254 47 2S 0.58880 48 3PX 0.00090 49 3PY 0.00156 50 3PZ 0.00315 51 7 H 1S 0.52254 52 2S 0.58879 53 3PX 0.00090 54 3PY 0.00362 55 3PZ 0.00109 56 8 H 1S 0.52254 57 2S 0.58880 58 3PX 0.00090 59 3PY 0.00189 60 3PZ 0.00282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.475569 0.338532 0.338532 0.338533 0.182975 -0.027571 2 H 0.338532 0.418940 -0.021357 -0.021357 -0.017554 0.003405 3 H 0.338532 -0.021357 0.418942 -0.021357 -0.017553 -0.001442 4 H 0.338533 -0.021357 -0.021357 0.418940 -0.017554 -0.001442 5 B 0.182975 -0.017554 -0.017553 -0.017554 3.582084 0.417381 6 H -0.027571 0.003405 -0.001442 -0.001442 0.417381 0.766688 7 H -0.027571 -0.001442 -0.001442 0.003405 0.417381 -0.020034 8 H -0.027572 -0.001442 0.003405 -0.001442 0.417380 -0.020036 7 8 1 N -0.027571 -0.027572 2 H -0.001442 -0.001442 3 H -0.001442 0.003405 4 H 0.003405 -0.001442 5 B 0.417381 0.417380 6 H -0.020034 -0.020036 7 H 0.766683 -0.020034 8 H -0.020034 0.766691 Mulliken charges: 1 1 N -0.591428 2 H 0.302274 3 H 0.302272 4 H 0.302274 5 B 0.035459 6 H -0.116951 7 H -0.116949 8 H -0.116952 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315392 5 B -0.315392 APT charges: 1 1 N -0.363345 2 H 0.180655 3 H 0.180652 4 H 0.180655 5 B 0.527375 6 H -0.235330 7 H -0.235326 8 H -0.235334 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.178616 5 B -0.178616 Electronic spatial extent (au): = 117.9161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5646 Y= 0.0000 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1085 YY= -15.5735 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3567 YY= 0.1784 ZZ= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3852 YYY= -1.5519 ZZZ= 0.3528 XYY= 8.1061 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1062 YZZ= 1.5519 YYZ= -0.3528 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6759 YYYY= -34.2847 ZZZZ= -34.2846 XXXY= 0.0000 XXXZ= -0.0002 YYYX= -0.7643 YYYZ= 0.0000 ZZZX= 0.1738 ZZZY= 0.0000 XXYY= -23.5139 XXZZ= -23.5139 YYZZ= -11.4282 XXYZ= -0.0001 YYXZ= -0.1738 ZZXY= 0.7642 N-N= 4.044277170858D+01 E-N=-2.729732818278D+02 KE= 8.236809360399D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413397 21.956794 2 O -6.674532 10.799424 3 O -0.947460 1.854211 4 O -0.547908 1.348041 5 O -0.547908 1.348041 6 O -0.503824 1.216784 7 O -0.346826 1.214010 8 O -0.267002 0.723373 9 O -0.266997 0.723371 10 V 0.028159 1.063381 11 V 0.105845 1.055967 12 V 0.105845 1.055966 13 V 0.185771 1.078447 14 V 0.220699 0.666480 15 V 0.220704 0.666481 16 V 0.249686 1.207341 17 V 0.454987 1.389576 18 V 0.454989 1.389582 19 V 0.478579 1.641703 20 V 0.652915 1.724236 21 V 0.652916 1.724236 22 V 0.668596 2.061067 23 V 0.788837 2.227964 24 V 0.801403 2.818144 25 V 0.801404 2.818149 26 V 0.887433 2.303195 27 V 0.956644 2.076347 28 V 0.956651 2.076361 29 V 0.999667 2.325892 30 V 1.184939 2.115840 31 V 1.184943 2.115848 32 V 1.441654 2.589017 33 V 1.549164 2.505884 34 V 1.549169 2.505886 35 V 1.661031 2.852344 36 V 1.761029 2.730428 37 V 1.761037 2.730438 38 V 2.005189 2.906639 39 V 2.086596 2.772373 40 V 2.181076 3.442078 41 V 2.181078 3.442080 42 V 2.270501 3.109659 43 V 2.270503 3.109673 44 V 2.294567 3.615120 45 V 2.443360 3.302170 46 V 2.443373 3.302179 47 V 2.448209 3.174784 48 V 2.692024 3.490743 49 V 2.692036 3.490755 50 V 2.724511 3.722080 51 V 2.906787 3.974478 52 V 2.906791 3.974483 53 V 3.040798 4.391858 54 V 3.163789 5.631205 55 V 3.219121 4.594416 56 V 3.219124 4.594417 57 V 3.402009 5.213059 58 V 3.402014 5.213058 59 V 3.636989 7.739629 60 V 4.113584 9.217064 Total kinetic energy from orbitals= 8.236809360399D+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: Title Card Required 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 N 1 S Cor( 1S) 1.99973 -14.26080 2 N 1 S Val( 2S) 1.43832 -0.67179 3 N 1 S Ryd( 3S) 0.00104 1.39035 4 N 1 S Ryd( 4S) 0.00000 3.83691 5 N 1 px Val( 2p) 1.62709 -0.30117 6 N 1 px Ryd( 3p) 0.00337 0.79989 7 N 1 py Val( 2p) 1.44429 -0.27994 8 N 1 py Ryd( 3p) 0.00046 0.76245 9 N 1 pz Val( 2p) 1.44429 -0.27994 10 N 1 pz Ryd( 3p) 0.00046 0.76245 11 N 1 dxy Ryd( 3d) 0.00111 2.16255 12 N 1 dxz Ryd( 3d) 0.00111 2.16256 13 N 1 dyz Ryd( 3d) 0.00029 2.38765 14 N 1 dx2y2 Ryd( 3d) 0.00010 2.32275 15 N 1 dz2 Ryd( 3d) 0.00023 2.36602 16 H 2 S Val( 1S) 0.56152 0.09989 17 H 2 S Ryd( 2S) 0.00110 0.55194 18 H 2 px Ryd( 2p) 0.00031 2.37509 19 H 2 py Ryd( 2p) 0.00029 2.41435 20 H 2 pz Ryd( 2p) 0.00050 2.79870 21 H 3 S Val( 1S) 0.56152 0.09989 22 H 3 S Ryd( 2S) 0.00110 0.55193 23 H 3 px Ryd( 2p) 0.00031 2.37510 24 H 3 py Ryd( 2p) 0.00033 2.49367 25 H 3 pz Ryd( 2p) 0.00045 2.71937 26 H 4 S Val( 1S) 0.56152 0.09989 27 H 4 S Ryd( 2S) 0.00110 0.55194 28 H 4 px Ryd( 2p) 0.00031 2.37509 29 H 4 py Ryd( 2p) 0.00056 2.91155 30 H 4 pz Ryd( 2p) 0.00022 2.30150 31 B 5 S Cor( 1S) 1.99948 -6.58885 32 B 5 S Val( 2S) 0.85080 0.04309 33 B 5 S Ryd( 3S) 0.00019 0.80494 34 B 5 S Ryd( 4S) 0.00001 3.57320 35 B 5 px Val( 2p) 0.40543 0.09585 36 B 5 px Ryd( 3p) 0.00133 0.48330 37 B 5 py Val( 2p) 0.95401 0.11563 38 B 5 py Ryd( 3p) 0.00097 0.44947 39 B 5 pz Val( 2p) 0.95401 0.11562 40 B 5 pz Ryd( 3p) 0.00097 0.44947 41 B 5 dxy Ryd( 3d) 0.00008 1.70370 42 B 5 dxz Ryd( 3d) 0.00008 1.70369 43 B 5 dyz Ryd( 3d) 0.00093 1.98477 44 B 5 dx2y2 Ryd( 3d) 0.00131 1.95049 45 B 5 dz2 Ryd( 3d) 0.00105 1.97332 46 H 6 S Val( 1S) 1.05825 0.04401 47 H 6 S Ryd( 2S) 0.00014 0.80212 48 H 6 px Ryd( 2p) 0.00008 2.33638 49 H 6 py Ryd( 2p) 0.00007 2.43969 50 H 6 pz Ryd( 2p) 0.00023 2.79625 51 H 7 S Val( 1S) 1.05825 0.04402 52 H 7 S Ryd( 2S) 0.00014 0.80212 53 H 7 px Ryd( 2p) 0.00008 2.33638 54 H 7 py Ryd( 2p) 0.00028 2.90100 55 H 7 pz Ryd( 2p) 0.00002 2.33496 56 H 8 S Val( 1S) 1.05825 0.04401 57 H 8 S Ryd( 2S) 0.00014 0.80212 58 H 8 px Ryd( 2p) 0.00008 2.33637 59 H 8 py Ryd( 2p) 0.00010 2.51326 60 H 8 pz Ryd( 2p) 0.00020 2.72270 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.96191 1.99973 5.95400 0.00818 7.96191 H 2 0.43629 0.00000 0.56152 0.00219 0.56371 H 3 0.43628 0.00000 0.56152 0.00219 0.56372 H 4 0.43629 0.00000 0.56152 0.00219 0.56371 B 5 -0.17065 1.99948 3.16425 0.00692 5.17065 H 6 -0.05877 0.00000 1.05825 0.00052 1.05877 H 7 -0.05877 0.00000 1.05825 0.00052 1.05877 H 8 -0.05877 0.00000 1.05825 0.00052 1.05877 ======================================================================= * 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 ---------------------------------------------------------------------------- N 1 [core]2S( 1.44)2p( 4.52) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 0.56) B 5 [core]2S( 0.85)2p( 2.31) H 6 1S( 1.06) H 7 1S( 1.06) H 8 1S( 1.06) 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 17.95496 0.04504 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 17.95496 ( 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 0.04504 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) N 1 - H 2 ( 72.14%) 0.8494* N 1 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 0.3543 0.0063 0.7351 0.0131 0.0086 0.0179 0.0089 0.0018 0.0072 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0048 -0.0135 -0.0281 2. (1.99648) BD ( 1) N 1 - H 3 ( 72.14%) 0.8494* N 1 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 0.4595 0.0082 -0.6744 -0.0121 0.0112 -0.0164 -0.0106 0.0003 0.0046 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0048 -0.0176 0.0258 3. (1.99648) BD ( 1) N 1 - H 4 ( 72.14%) 0.8494* N 1 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 0.8138 0.0146 0.0607 0.0011 0.0198 0.0015 -0.0017 0.0074 0.0087 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0048 -0.0311 -0.0023 4. (1.99380) BD ( 1) N 1 - B 5 ( 81.88%) 0.9049* N 1 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0012 ( 18.12%) 0.4257* B 5 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 5. (1.99084) BD ( 1) B 5 - H 6 ( 46.88%) 0.6847* B 5 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 -0.3543 0.0030 -0.7351 0.0063 0.0017 0.0036 0.0198 -0.0057 0.0215 ( 53.12%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 0.0070 0.0146 6. (1.99084) BD ( 1) B 5 - H 7 ( 46.88%) 0.6847* B 5 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 0.8138 -0.0070 0.0607 -0.0005 -0.0040 -0.0003 0.0038 -0.0261 -0.0138 ( 53.12%) 0.7289* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 -0.0161 -0.0012 7. (1.99084) BD ( 1) B 5 - H 8 ( 46.88%) 0.6847* B 5 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 -0.4595 0.0039 0.6744 -0.0058 0.0022 -0.0033 -0.0236 -0.0090 0.0159 ( 53.12%) 0.7289* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 0.0091 -0.0134 8. (1.99973) CR ( 1) N 1 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 9. (1.99947) CR ( 1) B 5 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 10. (0.00047) RY*( 1) N 1 s( 59.93%)p 0.63( 37.71%)d 0.04( 2.36%) 0.0000 -0.0191 0.7732 -0.0317 0.0350 0.6131 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.1330 0.0768 11. (0.00032) RY*( 2) N 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0257 -0.0560 -0.0003 -0.0006 0.9734 0.0103 -0.0466 0.1078 0.1867 12. (0.00032) RY*( 3) N 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0006 -0.0257 -0.0559 -0.0103 0.9734 0.2156 0.0233 0.0404 13. (0.00003) RY*( 4) N 1 s( 38.61%)p 1.59( 61.33%)d 0.00( 0.06%) 14. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 15. (0.00000) RY*( 6) N 1 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 16. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 17. (0.00000) RY*( 8) N 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 18. (0.00000) RY*( 9) N 1 s( 1.38%)p 0.31( 0.43%)d71.04( 98.19%) 19. (0.00000) RY*(10) N 1 s( 0.47%)p 0.32( 0.15%)d99.99( 99.38%) 20. (0.00119) RY*( 1) H 2 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.2942 -0.0181 -0.0375 21. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0002 0.9009 -0.4341 22. (0.00021) RY*( 3) H 2 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.9447 0.0600 0.1249 23. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 24. (0.00119) RY*( 1) H 3 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9549 0.2941 -0.0234 0.0344 25. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.8264 0.5631 26. (0.00021) RY*( 3) H 3 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.9447 0.0781 -0.1145 27. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 28. (0.00119) RY*( 1) H 4 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.2942 0.0415 0.0031 29. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0745 0.9972 30. (0.00021) RY*( 3) H 4 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.9447 -0.1382 -0.0104 31. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 32. (0.00100) RY*( 1) B 5 s( 0.00%)p 1.00( 92.44%)d 0.08( 7.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0034 0.2438 0.0009 -0.0277 0.0619 0.1073 33. (0.00100) RY*( 2) B 5 s( 0.00%)p 1.00( 92.44%)d 0.08( 7.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0034 0.0134 0.9614 -0.0008 0.2438 0.1238 0.0138 0.0240 34. (0.00067) RY*( 3) B 5 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 35. (0.00002) RY*( 4) B 5 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 36. (0.00000) RY*( 5) B 5 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 37. (0.00000) RY*( 6) B 5 s( 0.00%)p 1.00( 6.04%)d15.54( 93.96%) 38. (0.00000) RY*( 7) B 5 s( 0.00%)p 1.00( 6.05%)d15.54( 93.95%) 39. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 1.61%)d61.15( 98.39%) 40. (0.00000) RY*( 9) B 5 s( 0.57%)p 7.40( 4.22%)d99.99( 95.21%) 41. (0.00000) RY*(10) B 5 s( 0.18%)p13.43( 2.46%)d99.99( 97.36%) 42. (0.00014) RY*( 1) H 6 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.1386 -0.0151 -0.0312 43. (0.00001) RY*( 2) H 6 s( 1.93%)p50.86( 98.07%) 44. (0.00001) RY*( 3) H 6 s( 0.03%)p99.99( 99.97%) 45. (0.00001) RY*( 4) H 6 s( 0.12%)p99.99( 99.88%) 46. (0.00014) RY*( 1) H 7 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.1386 0.0346 0.0026 47. (0.00001) RY*( 2) H 7 s( 1.93%)p50.84( 98.07%) 48. (0.00001) RY*( 3) H 7 s( 0.14%)p99.99( 99.86%) 49. (0.00001) RY*( 4) H 7 s( 0.00%)p 1.00(100.00%) 50. (0.00014) RY*( 1) H 8 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.1386 -0.0196 0.0286 51. (0.00001) RY*( 2) H 8 s( 1.93%)p50.86( 98.07%) 52. (0.00001) RY*( 3) H 8 s( 0.05%)p99.99( 99.95%) 53. (0.00001) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 54. (0.00813) BD*( 1) N 1 - H 2 ( 27.86%) 0.5278* N 1 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 -0.3543 -0.0063 -0.7351 -0.0131 -0.0086 -0.0179 -0.0089 -0.0018 -0.0072 ( 72.14%) -0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0048 0.0135 0.0281 55. (0.00813) BD*( 1) N 1 - H 3 ( 27.86%) 0.5278* N 1 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 -0.4595 -0.0082 0.6744 0.0121 -0.0112 0.0164 0.0106 -0.0003 -0.0046 ( 72.14%) -0.8494* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0048 0.0176 -0.0258 56. (0.00813) BD*( 1) N 1 - H 4 ( 27.86%) 0.5278* N 1 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 -0.8138 -0.0146 -0.0607 -0.0011 -0.0198 -0.0015 0.0017 -0.0074 -0.0087 ( 72.14%) -0.8494* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0048 0.0311 0.0023 57. (0.00525) BD*( 1) N 1 - B 5 ( 18.12%) 0.4257* N 1 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 -0.8030 0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0012 ( 81.88%) -0.9049* B 5 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 58. (0.00206) BD*( 1) B 5 - H 6 ( 53.12%) 0.7289* B 5 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 -0.3543 0.0030 -0.7351 0.0063 0.0017 0.0036 0.0198 -0.0057 0.0215 ( 46.88%) -0.6847* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 0.0070 0.0146 59. (0.00206) BD*( 1) B 5 - H 7 ( 53.12%) 0.7289* B 5 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 0.8138 -0.0070 0.0607 -0.0005 -0.0040 -0.0003 0.0038 -0.0261 -0.0138 ( 46.88%) -0.6847* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 -0.0161 -0.0012 60. (0.00206) BD*( 1) B 5 - H 8 ( 53.12%) 0.7289* B 5 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 -0.4595 0.0039 0.6744 -0.0058 0.0022 -0.0033 -0.0236 -0.0090 0.0159 ( 46.88%) -0.6847* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 0.0091 -0.0134 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) N 1 - H 2 32.8 48.5 33.8 46.0 1.7 -- -- -- 2. BD ( 1) N 1 - H 3 140.5 55.7 139.7 53.3 1.7 -- -- -- 3. BD ( 1) N 1 - H 4 94.0 291.1 93.9 292.8 1.7 -- -- -- 5. BD ( 1) B 5 - H 6 150.7 239.0 149.7 235.5 2.0 -- -- -- 6. BD ( 1) B 5 - H 7 85.9 104.6 85.9 106.7 2.0 -- -- -- 7. BD ( 1) B 5 - H 8 36.9 245.2 37.6 242.1 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) N 1 - H 2 / 57. BD*( 1) N 1 - B 5 0.81 0.94 0.025 2. BD ( 1) N 1 - H 3 / 57. BD*( 1) N 1 - B 5 0.81 0.94 0.025 3. BD ( 1) N 1 - H 4 / 32. RY*( 1) B 5 0.52 1.22 0.023 3. BD ( 1) N 1 - H 4 / 57. BD*( 1) N 1 - B 5 0.81 0.94 0.025 4. BD ( 1) N 1 - B 5 / 20. RY*( 1) H 2 0.73 1.32 0.028 4. BD ( 1) N 1 - B 5 / 24. RY*( 1) H 3 0.73 1.32 0.028 4. BD ( 1) N 1 - B 5 / 28. RY*( 1) H 4 0.73 1.32 0.028 4. BD ( 1) N 1 - B 5 / 54. BD*( 1) N 1 - H 2 1.47 1.02 0.035 4. BD ( 1) N 1 - B 5 / 55. BD*( 1) N 1 - H 3 1.47 1.02 0.035 4. BD ( 1) N 1 - B 5 / 56. BD*( 1) N 1 - H 4 1.47 1.02 0.035 5. BD ( 1) B 5 - H 6 / 54. BD*( 1) N 1 - H 2 2.15 0.76 0.036 5. BD ( 1) B 5 - H 6 / 57. BD*( 1) N 1 - B 5 0.54 0.61 0.016 6. BD ( 1) B 5 - H 7 / 56. BD*( 1) N 1 - H 4 2.15 0.76 0.036 6. BD ( 1) B 5 - H 7 / 57. BD*( 1) N 1 - B 5 0.54 0.61 0.016 7. BD ( 1) B 5 - H 8 / 55. BD*( 1) N 1 - H 3 2.15 0.76 0.036 7. BD ( 1) B 5 - H 8 / 57. BD*( 1) N 1 - B 5 0.54 0.61 0.016 8. CR ( 1) N 1 / 34. RY*( 3) B 5 0.92 14.87 0.104 8. CR ( 1) N 1 / 57. BD*( 1) N 1 - B 5 0.52 14.53 0.077 9. CR ( 1) B 5 / 57. BD*( 1) N 1 - B 5 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) N 1 - H 2 1.99648 -0.67484 57(g) 2. BD ( 1) N 1 - H 3 1.99648 -0.67484 57(g) 3. BD ( 1) N 1 - H 4 1.99648 -0.67484 57(g),32(v) 4. BD ( 1) N 1 - B 5 1.99380 -0.59805 54(g),55(g),56(g),20(v) 24(v),28(v) 5. BD ( 1) B 5 - H 6 1.99084 -0.33984 54(v),57(g) 6. BD ( 1) B 5 - H 7 1.99084 -0.33984 56(v),57(g) 7. BD ( 1) B 5 - H 8 1.99084 -0.33984 55(v),57(g) 8. CR ( 1) N 1 1.99973 -14.26067 34(v),57(g) 9. CR ( 1) B 5 1.99947 -6.58891 57(g) 10. RY*( 1) N 1 0.00047 1.25797 11. RY*( 2) N 1 0.00032 2.28898 12. RY*( 3) N 1 0.00032 2.28900 13. RY*( 4) N 1 0.00003 0.95467 14. RY*( 5) N 1 0.00000 0.76436 15. RY*( 6) N 1 0.00000 3.82299 16. RY*( 7) N 1 0.00000 0.76442 17. RY*( 8) N 1 0.00000 2.25309 18. RY*( 9) N 1 0.00000 2.28792 19. RY*( 10) N 1 0.00000 2.26489 20. RY*( 1) H 2 0.00119 0.72000 21. RY*( 2) H 2 0.00022 2.29808 22. RY*( 3) H 2 0.00021 2.15138 23. RY*( 4) H 2 0.00001 2.96048 24. RY*( 1) H 3 0.00119 0.71996 25. RY*( 2) H 3 0.00022 2.29808 26. RY*( 3) H 3 0.00021 2.15141 27. RY*( 4) H 3 0.00001 2.96048 28. RY*( 1) H 4 0.00119 0.71999 29. RY*( 2) H 4 0.00022 2.29808 30. RY*( 3) H 4 0.00021 2.15139 31. RY*( 4) H 4 0.00001 2.96048 32. RY*( 1) B 5 0.00100 0.54830 33. RY*( 2) B 5 0.00100 0.54830 34. RY*( 3) B 5 0.00067 0.60747 35. RY*( 4) B 5 0.00002 0.82437 36. RY*( 5) B 5 0.00000 3.51426 37. RY*( 6) B 5 0.00000 1.63829 38. RY*( 7) B 5 0.00000 1.63827 39. RY*( 8) B 5 0.00000 1.94511 40. RY*( 9) B 5 0.00000 1.86289 41. RY*( 10) B 5 0.00000 1.91832 42. RY*( 1) H 6 0.00014 0.83242 43. RY*( 2) H 6 0.00001 2.30144 44. RY*( 3) H 6 0.00001 2.44002 45. RY*( 4) H 6 0.00001 2.79837 46. RY*( 1) H 7 0.00014 0.83243 47. RY*( 2) H 7 0.00001 2.30143 48. RY*( 3) H 7 0.00001 2.90343 49. RY*( 4) H 7 0.00001 2.33497 50. RY*( 1) H 8 0.00014 0.83242 51. RY*( 2) H 8 0.00001 2.30143 52. RY*( 3) H 8 0.00001 2.51416 53. RY*( 4) H 8 0.00001 2.72423 54. BD*( 1) N 1 - H 2 0.00813 0.41822 55. BD*( 1) N 1 - H 3 0.00813 0.41822 56. BD*( 1) N 1 - H 4 0.00813 0.41822 57. BD*( 1) N 1 - B 5 0.00525 0.26781 58. BD*( 1) B 5 - H 6 0.00206 0.48721 59. BD*( 1) B 5 - H 7 0.00206 0.48722 60. BD*( 1) B 5 - H 8 0.00206 0.48722 ------------------------------- Total Lewis 17.95496 ( 99.7498%) 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 --- -3.6199 -0.0014 -0.0010 -0.0009 2.3908 4.5604 Low frequencies --- 263.4365 632.9747 638.4332 Diagonal vibrational polarizability: 5.0237821 2.5456095 2.5455752 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 -- 263.4365 632.9747 638.4332 Red. masses -- 1.0078 5.0020 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0108 3.5475 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.04 0.02 2 1 0.00 0.40 -0.19 -0.36 0.00 0.00 -0.05 0.20 -0.08 3 1 0.00 -0.37 -0.25 -0.36 0.00 0.00 -0.48 0.18 -0.05 4 1 0.00 -0.03 0.45 -0.36 0.00 0.00 0.53 0.16 -0.08 5 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.03 0.01 6 1 0.00 0.33 -0.16 0.29 0.01 0.03 -0.04 0.14 -0.06 7 1 0.00 -0.03 0.36 0.29 -0.03 0.00 0.42 0.10 -0.06 8 1 0.00 -0.30 -0.20 0.29 0.02 -0.03 -0.37 0.12 -0.02 4 5 6 A A A Frequencies -- 638.5054 1069.1617 1069.1821 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2511 0.8989 0.8989 IR Inten -- 3.5464 40.5051 40.5105 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.02 0.04 0.00 -0.09 0.06 0.00 -0.06 -0.09 2 1 0.58 -0.06 -0.16 0.07 0.11 -0.06 -0.44 0.05 0.05 3 1 -0.34 -0.09 -0.18 -0.42 0.07 -0.03 0.16 0.08 0.09 4 1 -0.25 -0.06 -0.20 0.35 0.06 -0.08 0.28 0.04 0.10 5 5 0.00 0.01 0.03 0.00 0.11 -0.08 0.00 0.08 0.11 6 1 0.46 -0.03 -0.10 -0.10 -0.15 0.08 0.62 -0.04 -0.02 7 1 -0.19 -0.03 -0.14 -0.49 -0.04 0.10 -0.39 -0.01 -0.13 8 1 -0.26 -0.07 -0.12 0.59 -0.07 0.00 -0.23 -0.12 -0.10 7 8 9 A A A Frequencies -- 1196.1866 1203.5225 1203.5771 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9054 IR Inten -- 108.9677 3.4694 3.4692 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 2 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 3 1 -0.02 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.01 0.00 4 1 -0.02 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 5 5 -0.11 0.00 0.00 0.00 -0.04 -0.06 0.00 -0.06 0.04 6 1 0.55 -0.08 -0.16 0.28 0.05 -0.17 -0.04 0.68 -0.30 7 1 0.55 0.17 0.01 -0.18 -0.13 0.58 -0.22 -0.07 -0.48 8 1 0.55 -0.10 0.14 -0.10 0.61 0.35 0.26 0.16 0.26 10 11 12 A A A Frequencies -- 1328.8170 1676.0434 1676.0577 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7471 IR Inten -- 113.6226 27.5645 27.5669 Atom AN X Y Z X Y Z X Y Z 1 7 -0.11 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.05 0.03 2 1 0.53 -0.09 -0.19 0.29 -0.07 -0.13 0.00 0.67 -0.33 3 1 0.53 -0.12 0.18 -0.15 0.57 0.30 0.25 0.24 0.32 4 1 0.53 0.21 0.02 -0.14 -0.12 0.65 -0.25 -0.10 -0.37 5 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 8 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.01 13 14 15 A A A Frequencies -- 2471.9811 2532.0716 2532.0950 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2219 IR Inten -- 67.2027 231.2478 231.2436 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 5 0.04 0.00 0.00 0.00 -0.02 -0.10 0.00 -0.10 0.02 6 1 -0.15 -0.24 -0.50 0.21 0.33 0.68 0.06 0.08 0.20 7 1 -0.15 0.56 0.04 -0.05 0.19 0.00 -0.21 0.76 0.06 8 1 -0.15 -0.31 0.46 -0.16 -0.33 0.46 0.15 0.30 -0.45 16 17 18 A A A Frequencies -- 3464.1021 3581.1459 3581.1541 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2520 IR Inten -- 2.5113 27.9556 27.9571 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.00 0.00 0.00 0.05 -0.07 0.00 -0.07 -0.05 2 1 -0.18 -0.24 -0.49 0.14 0.17 0.32 0.25 0.28 0.61 3 1 -0.18 -0.31 0.45 -0.28 -0.43 0.63 -0.01 -0.02 0.01 4 1 -0.18 0.55 0.04 0.15 -0.40 -0.04 -0.24 0.65 0.04 5 5 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 0.00 0.00 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55642 103.08722 103.08739 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) 3.52714 0.84020 0.84020 Rotational constants (GHZ): 73.49367 17.50693 17.50691 Zero-point vibrational energy 183976.4 (Joules/Mol) 43.97141 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.03 910.71 918.56 918.67 1538.29 (Kelvin) 1538.31 1721.05 1731.60 1731.68 1911.87 2411.45 2411.47 3556.63 3643.09 3643.12 4984.07 5152.47 5152.48 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 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 0.378718D-21 -21.421684 -49.325250 Total V=0 0.645037D+11 10.809584 24.889988 Vib (Bot) 0.962589D-32 -32.016559 -73.720852 Vib (Bot) 1 0.736046D+00 -0.133095 -0.306463 Vib (V=0) 0.163949D+01 0.214709 0.494386 Vib (V=0) 1 0.138981D+01 0.142956 0.329168 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680365D+07 6.832742 15.732970 Rotational 0.578273D+04 3.762133 8.662632 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000562 -0.000002023 -0.000000187 2 1 0.000000767 0.000000029 0.000000082 3 1 0.000000057 0.000001309 0.000000603 4 1 -0.000000495 0.000000078 -0.000000335 5 5 0.000003426 0.000000737 -0.000003511 6 1 -0.000000430 -0.000000106 0.000001391 7 1 -0.000001164 0.000000112 0.000001208 8 1 -0.000001600 -0.000000136 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003511 RMS 0.000001294 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001587 RMS 0.000000728 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 0.09029 0.09029 0.10270 0.15520 Eigenvalues --- 0.15521 0.19063 0.22181 0.22181 0.23118 Eigenvalues --- 0.44956 0.44956 0.45021 Angle between quadratic step and forces= 61.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002024 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 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 R5 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R7 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93770 0.00000 0.00000 0.00002 0.00002 1.93772 A4 1.88278 0.00000 0.00000 0.00001 0.00001 1.88279 A5 1.93774 0.00000 0.00000 -0.00003 -0.00003 1.93771 A6 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A7 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A8 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A9 1.82556 0.00000 0.00000 0.00001 0.00001 1.82557 A10 1.98748 0.00000 0.00000 -0.00001 -0.00001 1.98748 A11 1.98745 0.00000 0.00000 0.00002 0.00002 1.98747 A12 1.98749 0.00000 0.00000 -0.00002 -0.00002 1.98747 D1 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D2 1.04724 0.00000 0.00000 -0.00004 -0.00004 1.04720 D3 -1.04717 0.00000 0.00000 -0.00002 -0.00002 -1.04719 D4 1.04725 0.00000 0.00000 -0.00005 -0.00005 1.04720 D5 -1.04716 0.00000 0.00000 -0.00004 -0.00004 -1.04719 D6 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D7 -1.04715 0.00000 0.00000 -0.00004 -0.00004 -1.04719 D8 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D9 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000041 0.000060 YES RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-1.074496D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0185 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0185 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0185 -DE/DX = 0.0 ! ! R4 R(1,5) 1.6677 -DE/DX = 0.0 ! ! R5 R(5,6) 1.2098 -DE/DX = 0.0 ! ! R6 R(5,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(5,8) 1.2098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8758 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.8757 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0222 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8756 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0243 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.0229 -DE/DX = 0.0 ! ! A7 A(1,5,6) 104.5974 -DE/DX = 0.0 ! ! A8 A(1,5,7) 104.5976 -DE/DX = 0.0 ! ! A9 A(1,5,8) 104.5967 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.8743 -DE/DX = 0.0 ! ! A11 A(6,5,8) 113.8727 -DE/DX = 0.0 ! ! A12 A(7,5,8) 113.875 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -179.9967 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 60.0027 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -59.9984 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.003 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -59.9976 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) -179.9987 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -59.9974 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -179.9981 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 60.0009 -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 0.218929D+01 0.556462D+01 0.185616D+02 x 0.153134D+01 0.389229D+01 0.129833D+02 y -0.141995D+01 -0.360916D+01 -0.120389D+02 z 0.657042D+00 0.167003D+01 0.557063D+01 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 0.237157D+02 0.351431D+01 0.391019D+01 aniso 0.115783D+01 0.171573D+00 0.190901D+00 xx 0.235352D+02 0.348756D+01 0.388043D+01 yx 0.525299D+00 0.778413D-01 0.866101D-01 yy 0.236146D+02 0.349932D+01 0.389352D+01 zx -0.242977D+00 -0.360054D-01 -0.400614D-01 zy 0.225448D+00 0.334079D-01 0.371713D-01 zz 0.239973D+02 0.355604D+01 0.395663D+01 ---------------------------------------------------------------------- Dipole orientation: 7 -8.12173856 -4.33642120 -11.63351996 1 -9.77189298 -5.04669762 -10.94308639 1 -7.91176749 -2.55222991 -10.94303791 1 -6.68155802 -5.41037430 -10.94308471 5 -8.12176000 -4.33642541 -14.78503157 1 -6.08961832 -3.46186948 -15.36121332 1 -9.89522701 -3.01384409 -15.36119146 1 -8.38038323 -6.53360291 -15.36116184 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.218929D+01 0.556462D+01 0.185616D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.218929D+01 0.556462D+01 0.185616D+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 0.237157D+02 0.351431D+01 0.391019D+01 aniso 0.115783D+01 0.171573D+00 0.190901D+00 xx 0.241016D+02 0.357148D+01 0.397381D+01 yx 0.371631D-04 0.550700D-05 0.612736D-05 yy 0.241018D+02 0.357151D+01 0.397385D+01 zx 0.344422D-04 0.510380D-05 0.567874D-05 zy 0.304820D-04 0.451697D-05 0.502580D-05 zz 0.229438D+02 0.339993D+01 0.378293D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1|1|UNPC-LB-119-04-S|Freq|RB3LYP|6-31G(d,p)|B1H6N1|MILMINDANI|13-May-2 026|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d, p) Freq||Title Card Required||0,1|N,-7.7872948611,0.9408946312,-0.3297 058266|H,-8.2075029646,0.1449692981,0.1469595255|H,-7.132960004,1.3813 395522,0.314602746|H,-7.2547311619,0.5854327034,-1.1217306167|B,-8.953 8163525,2.0225496083,-0.8302060816|H,-8.3349136544,2.9086017292,-1.373 7329676|H,-9.5081683621,2.3662448653,0.1886654384|H,-9.6581412894,1.38 60427023,-1.5800905374||Version=EM64W-G16RevC.01|State=1-A|HF=-83.2246 891|RMSD=2.158e-009|RMSF=1.294e-006|ZeroPoint=0.0700729|Thermal=0.0739 172|ETot=-83.1507719|HTot=-83.1498277|GTot=-83.178117|Dipole=1.531345, -1.4199537,0.657042|DipoleDeriv=-0.4403902,0.2241614,-0.1037165,0.2241 618,-0.4064978,0.0961822,-0.1037173,0.0961748,-0.2431482,0.2179073,0.0 114855,-0.0075612,-0.0088053,0.139695,0.0362914,0.0036843,0.0345691,0. 1843632,0.1511079,-0.012456,-0.0439225,0.005466,0.216988,0.0086712,-0. 0376985,-0.0047876,0.1738602,0.1627732,0.0305631,0.037784,0.0329321,0. 1795868,-0.0322676,0.020315,-0.017084,0.1996036,0.5872661,-0.1742559,0 .0806298,-0.1742549,0.5609215,-0.0747631,0.0806323,-0.0747623,0.433936 1,-0.2644821,-0.1302373,0.0857396,-0.0413363,-0.2753324,0.0981772,0.03 64747,0.1057199,-0.1661757,-0.1900802,0.0680313,0.0468633,0.0576614,-0 .1538197,-0.0058205,0.1233875,-0.0723284,-0.3620793,-0.224102,-0.01729 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SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 9.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed May 13 14:32:54 2026.