Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7648. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\B_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----- B_opt ----- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 B 3.03406 -0.88235 0. H 4.21406 -0.88235 0. H 2.44406 0.13956 0. H 2.44406 -1.90426 0. H 1.08359 -0.91331 -0.00041 Add virtual bond connecting atoms H5 and H3 Dist= 3.25D+00. Add virtual bond connecting atoms H5 and H4 Dist= 3.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,3) 1.18 estimate D2E/DX2 ! ! R3 R(1,4) 1.18 estimate D2E/DX2 ! ! R4 R(3,5) 1.7203 estimate D2E/DX2 ! ! R5 R(4,5) 1.6831 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,5) 82.2636 estimate D2E/DX2 ! ! A5 A(1,4,5) 83.9307 estimate D2E/DX2 ! ! A6 A(3,5,4) 73.8057 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 179.9864 estimate D2E/DX2 ! ! D2 D(4,1,3,5) -0.0136 estimate D2E/DX2 ! ! D3 D(2,1,4,5) -179.9861 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 0.0139 estimate D2E/DX2 ! ! D5 D(1,3,5,4) 0.0086 estimate D2E/DX2 ! ! D6 D(1,4,5,3) -0.0086 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 27 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 3.034056 -0.882353 0.000000 2 1 0 4.214056 -0.882353 0.000000 3 1 0 2.444056 0.139557 0.000000 4 1 0 2.444056 -1.904263 0.000000 5 1 0 1.083591 -0.913310 -0.000405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 2.043820 0.000000 4 H 1.180000 2.043820 2.043820 0.000000 5 H 1.950710 3.130617 1.720289 1.683108 0.000000 Stoichiometry BH4(1-) Framework group C1[X(BH4)] Deg. of freedom 9 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 5 0 -0.216746 0.000000 -0.000045 2 1 0 -1.396597 -0.018726 -0.000045 3 1 0 0.356963 1.031144 -0.000045 4 1 0 0.389397 -1.012418 -0.000045 5 1 0 1.733964 0.000000 0.000360 --------------------------------------------------------------------- Rotational constants (GHZ): 240.0914910 88.9279759 64.8923629 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.6509942411 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 35 RedAO= T EigKep= 2.45D-02 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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=1084319. 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) = -27.0455418312 A.U. after 23 cycles NFock= 23 Conv=0.39D-08 -V/T= 1.9951 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -6.48241 -0.25734 -0.10853 -0.08886 0.13778 Alpha virt. eigenvalues -- 0.18121 0.40781 0.41301 0.44741 0.61811 Alpha virt. eigenvalues -- 0.66610 0.68917 0.79834 1.14622 1.15854 Alpha virt. eigenvalues -- 1.16692 1.17534 1.44214 1.44510 1.82667 Alpha virt. eigenvalues -- 1.88928 1.91618 2.21178 2.40718 2.47911 Alpha virt. eigenvalues -- 2.52681 2.66565 2.66801 2.67250 2.83000 Alpha virt. eigenvalues -- 2.84557 3.29969 3.53916 3.55004 3.73904 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -6.48241 -0.25734 -0.10853 -0.08886 0.13778 1 1 B 1S 0.99263 -0.19405 -0.00496 -0.00022 0.05476 2 2S 0.05499 0.29649 0.00028 0.00053 -0.08458 3 2PX -0.00013 -0.00469 -0.36039 0.00140 -0.09465 4 2PY 0.00002 0.00011 0.00093 0.37978 0.00421 5 2PZ 0.00102 0.01166 0.00565 0.00003 0.20210 6 3S -0.01718 0.26300 -0.00204 0.00048 -0.26580 7 3PX -0.00098 -0.02956 -0.05892 -0.00192 0.07811 8 3PY -0.00004 -0.00036 0.00236 0.15827 0.00840 9 3PZ -0.00047 0.00887 0.00288 -0.00007 0.31182 10 4XX -0.00976 0.00700 0.01620 -0.00115 0.02212 11 4YY -0.00995 0.00475 -0.01922 0.00117 -0.02311 12 4ZZ -0.01009 -0.01204 -0.00073 0.00000 0.00388 13 4XY 0.00001 0.00000 0.00105 0.02258 0.00070 14 4XZ -0.00003 -0.00015 -0.00567 0.00001 -0.00147 15 4YZ 0.00000 -0.00003 0.00001 0.00469 0.00011 16 2 H 1S -0.00072 0.16544 0.26459 -0.00542 0.07944 17 2S 0.00233 0.12576 0.37321 -0.00848 0.32286 18 3PX 0.00028 0.00985 0.00854 -0.00023 -0.00168 19 3PY 0.00000 0.00017 0.00025 0.00579 0.00014 20 3PZ -0.00003 0.00012 0.00019 0.00000 0.00628 21 3 H 1S -0.00057 0.15542 -0.12227 0.23827 -0.08303 22 2S 0.00320 0.12790 -0.14285 0.26420 -0.15160 23 3PX -0.00019 -0.00525 -0.00319 -0.00701 0.00860 24 3PY -0.00035 -0.00865 0.00512 -0.00358 0.00024 25 3PZ -0.00004 0.00103 -0.00083 0.00167 0.00549 26 4 H 1S -0.00055 0.15544 -0.13091 -0.23224 -0.08562 27 2S 0.00315 0.12731 -0.14972 -0.25571 -0.15344 28 3PX -0.00020 -0.00543 -0.00293 0.00709 0.00920 29 3PY 0.00035 0.00854 -0.00540 -0.00322 0.00000 30 3PZ -0.00004 0.00108 -0.00095 -0.00172 0.00543 31 5 H 1S -0.00001 0.05085 -0.09296 -0.00163 0.25533 32 2S 0.00080 0.04672 -0.13580 -0.00112 0.73419 33 3PX 0.00013 -0.00527 0.00574 0.00008 0.00228 34 3PY 0.00001 -0.00008 0.00020 0.00453 -0.00006 35 3PZ 0.00002 0.00006 0.00013 0.00001 0.00102 6 7 8 9 10 V V V V V Eigenvalues -- 0.18121 0.40781 0.41301 0.44741 0.61811 1 1 B 1S -0.03003 -0.15408 0.00718 0.04221 -0.00007 2 2S 0.03041 0.16316 -0.00885 0.03137 -0.00184 3 2PX 0.04753 0.03742 -0.01454 0.48986 0.00897 4 2PY -0.00198 0.01503 0.22564 0.01187 -1.00177 5 2PZ 0.37711 0.00300 -0.00008 -0.00133 0.00034 6 3S 0.22361 2.59406 -0.11745 -1.13871 0.00508 7 3PX -0.01203 0.84778 -0.13299 1.86883 -0.01082 8 3PY -0.00377 0.12910 2.00882 0.09207 1.17518 9 3PZ 0.59003 -0.02746 0.00116 0.00622 -0.00016 10 4XX -0.01348 0.01810 -0.00072 -0.00403 0.00131 11 4YY 0.00828 0.00639 -0.00050 0.00582 -0.00141 12 4ZZ 0.00424 0.01724 -0.00090 -0.00733 0.00011 13 4XY -0.00035 -0.00086 -0.02029 -0.00069 -0.02907 14 4XZ -0.00414 0.00163 -0.00027 0.00534 0.00006 15 4YZ 0.00003 0.00024 0.00380 0.00019 -0.00493 16 2 H 1S -0.05074 -0.00384 -0.00239 0.03678 0.00176 17 2S -0.19277 -0.44998 -0.04324 2.55837 -0.00228 18 3PX 0.00094 0.00616 -0.00064 -0.00649 0.00022 19 3PY -0.00007 0.00132 0.02153 0.00055 -0.00067 20 3PZ 0.01207 -0.00039 0.00002 0.00005 0.00001 21 3 H 1S 0.03514 -0.07980 -0.08089 0.05531 -0.21020 22 2S 0.03816 -1.72517 -1.63710 -0.45347 0.05448 23 3PX -0.00426 0.00521 -0.00723 0.00912 0.01624 24 3PY -0.00016 -0.00423 0.00685 -0.00752 0.02791 25 3PZ 0.01106 -0.00136 -0.00072 0.00026 -0.00039 26 4 H 1S 0.03652 -0.07084 0.08944 0.06121 0.20723 27 2S 0.04024 -1.52180 1.84887 -0.33880 -0.05704 28 3PX -0.00455 0.00591 0.00564 0.00905 -0.01686 29 3PY 0.00006 0.00512 0.00620 0.00837 0.02723 30 3PZ 0.01104 -0.00131 0.00091 0.00031 0.00041 31 5 H 1S -0.13359 0.03711 -0.00139 -0.02370 0.00031 32 2S -0.39788 -0.06075 0.00481 -0.62972 0.00179 33 3PX -0.00133 -0.00181 0.00033 -0.00960 -0.00078 34 3PY 0.00003 -0.00069 -0.01226 -0.00038 0.00408 35 3PZ 0.00485 -0.00011 0.00000 0.00059 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.66610 0.68917 0.79834 1.14622 1.15854 1 1 B 1S -0.02952 -0.00405 -0.02245 -0.00382 0.00339 2 2S -0.93416 -0.11403 -1.30478 -0.03517 -0.07067 3 2PX 0.67767 0.16067 -0.62194 -0.57079 0.09295 4 2PY 0.00517 0.00129 -0.00061 -0.04121 -0.59707 5 2PZ -0.23392 1.17527 0.04353 -0.00022 0.00090 6 3S 2.01580 0.24238 1.94338 -0.03296 0.17462 7 3PX -1.37322 -0.35666 2.02620 1.55753 -0.21279 8 3PY -0.02541 -0.00740 0.04143 0.09904 1.39343 9 3PZ 0.21001 -1.07102 -0.04912 0.00009 -0.00058 10 4XX -0.11615 -0.02470 -0.08227 -0.31064 0.04988 11 4YY -0.06702 -0.01399 -0.15027 0.34221 -0.01394 12 4ZZ 0.01563 0.00932 0.02676 -0.02277 -0.02683 13 4XY -0.00071 -0.00016 0.00038 0.00977 0.42911 14 4XZ 0.00261 -0.00228 -0.00038 -0.00998 0.00161 15 4YZ -0.00001 0.00010 0.00012 -0.00084 -0.01066 16 2 H 1S -0.39483 -0.08713 0.04650 -0.74175 0.12788 17 2S -0.74031 -0.14837 0.75374 1.81049 -0.30400 18 3PX -0.02087 -0.00508 0.02614 0.07685 -0.01480 19 3PY -0.00052 -0.00014 0.00095 -0.00169 -0.05443 20 3PZ -0.00338 0.01614 0.00023 0.00163 -0.00022 21 3 H 1S -0.10916 -0.01684 -0.25232 0.39643 0.70506 22 2S -0.23456 0.00640 -0.40725 -0.80563 -1.50249 23 3PX -0.01004 -0.00243 0.00903 -0.02345 0.05879 24 3PY -0.01693 -0.00431 0.01057 0.06472 0.05237 25 3PZ -0.00392 0.01620 -0.00015 0.00058 0.00078 26 4 H 1S -0.10885 -0.01681 -0.24936 0.32027 -0.72576 27 2S -0.25643 -0.00028 -0.36315 -0.63398 1.60279 28 3PX -0.01070 -0.00257 0.00934 -0.02590 -0.05650 29 3PY 0.01689 0.00431 -0.01121 -0.05797 0.05780 30 3PZ -0.00395 0.01618 -0.00015 0.00059 -0.00056 31 5 H 1S 0.00103 -0.00062 0.06671 0.60535 0.13844 32 2S 0.37858 0.11089 -1.03931 -0.76539 -0.11535 33 3PX 0.00621 0.00079 -0.00097 0.03029 -0.00840 34 3PY 0.00034 0.00005 0.00070 -0.00177 -0.03002 35 3PZ 0.00177 -0.01000 0.00000 -0.00164 -0.00017 16 17 18 19 20 V V V V V Eigenvalues -- 1.16692 1.17534 1.44214 1.44510 1.82667 1 1 B 1S -0.01330 0.05653 -0.00016 -0.00002 0.04456 2 2S 0.23733 -1.27744 0.00148 0.00021 0.01138 3 2PX -0.36337 -0.00921 -0.01206 0.00003 0.17518 4 2PY -0.09945 0.01299 -0.00020 -0.01136 0.00603 5 2PZ -0.00239 0.01705 0.00866 -0.00029 -0.00412 6 3S -0.59586 3.19292 -0.00774 -0.00001 -0.38603 7 3PX 0.80684 -0.15660 0.02055 -0.00003 0.17800 8 3PY 0.24332 -0.03627 0.00038 0.01639 0.00484 9 3PZ 0.00126 -0.01240 -0.00407 0.00016 0.00274 10 4XX -0.28400 0.09846 -0.00905 -0.00040 -0.73809 11 4YY 0.06869 0.20470 0.01059 0.00020 0.03671 12 4ZZ 0.15101 -0.26745 0.00014 -0.00004 0.80158 13 4XY 0.06374 -0.01158 -0.00048 0.01104 -0.00819 14 4XZ -0.00619 0.00022 0.86032 -0.00859 -0.00295 15 4YZ -0.00179 0.00023 0.00850 0.86569 -0.00006 16 2 H 1S -0.47673 0.50487 -0.00486 -0.00016 0.79439 17 2S 1.21347 -1.32977 0.02249 0.00029 -0.13526 18 3PX 0.06785 -0.04871 0.00263 0.00007 -0.13743 19 3PY -0.00704 0.00047 0.00009 -0.00251 -0.00299 20 3PZ 0.00096 0.00019 -0.23528 -0.00145 -0.00157 21 3 H 1S 0.14957 0.63871 -0.00164 -0.00013 0.08731 22 2S -0.55591 -1.42331 -0.00465 -0.01180 0.06145 23 3PX 0.01197 0.02491 -0.00206 0.00176 -0.12340 24 3PY 0.01788 0.05304 0.00178 0.00022 0.07466 25 3PZ -0.00077 0.00242 0.11296 0.19875 -0.00132 26 4 H 1S -0.07658 0.67175 -0.00201 0.00050 0.10331 27 2S -0.05136 -1.50382 -0.00427 0.01149 0.05526 28 3PX -0.01150 0.02830 -0.00206 -0.00177 -0.12811 29 3PY -0.00508 -0.05545 -0.00184 0.00010 -0.08554 30 3PZ -0.00096 0.00255 0.11531 -0.19713 -0.00121 31 5 H 1S -1.12181 -0.31397 -0.00240 0.00010 0.09140 32 2S 0.95604 0.49081 -0.00218 -0.00012 -0.04358 33 3PX 0.06583 0.01941 0.00215 0.00006 0.25392 34 3PY -0.00380 0.00025 0.00005 0.00037 0.00335 35 3PZ 0.00161 0.00001 0.04938 -0.00113 -0.00097 21 22 23 24 25 V V V V V Eigenvalues -- 1.88928 1.91618 2.21178 2.40718 2.47911 1 1 B 1S -0.00393 -0.04707 -0.00097 0.00020 0.00047 2 2S 0.00017 -0.02487 0.00594 0.00038 -0.00400 3 2PX 0.00263 0.08354 0.00252 0.00053 -0.00018 4 2PY 0.20417 -0.01503 -0.04675 -0.00004 0.00010 5 2PZ 0.00036 0.00436 -0.00001 0.07604 -0.17925 6 3S 0.02529 0.33314 -0.00491 -0.00010 -0.00354 7 3PX 0.03568 0.69583 -0.00425 -0.00314 0.00120 8 3PY 0.42884 -0.00781 0.09803 -0.00001 0.00006 9 3PZ -0.00019 -0.00236 0.00002 -0.07559 -0.20367 10 4XX -0.03348 -0.31765 0.01807 -0.00028 0.00069 11 4YY 0.07634 0.81955 -0.02218 0.00084 -0.00236 12 4ZZ -0.05636 -0.65229 -0.00595 0.00040 0.00570 13 4XY 0.78466 -0.07697 -0.06711 0.00003 -0.00001 14 4XZ -0.00016 -0.00498 -0.00002 0.00157 0.03794 15 4YZ -0.00531 0.00037 0.00038 0.00734 0.00090 16 2 H 1S 0.01300 0.31625 -0.01335 0.00062 0.00063 17 2S 0.01347 0.20720 0.00727 -0.00266 0.00215 18 3PX 0.00123 -0.07953 -0.00153 -0.00080 0.00141 19 3PY -0.27950 0.02332 0.54628 0.00017 -0.00012 20 3PZ 0.00022 0.00297 0.00001 0.01164 0.65592 21 3 H 1S -0.66271 -0.53654 0.11271 0.00109 -0.00108 22 2S 0.04120 -0.01064 -0.17439 -0.00051 0.00220 23 3PX 0.06156 -0.22367 0.44191 -0.00012 -0.00137 24 3PY -0.19825 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0.00000 0.00000 0.00000 0.00000 0.00034 31 5 H 1S 0.00000 -0.00052 0.00141 0.00000 0.00000 32 2S 0.00190 -0.02010 -0.00925 0.00000 0.00001 33 3PX 0.00000 0.00015 0.00038 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00004 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 7 8 9 10 6 3S 0.28023 7 3PX 0.00000 0.02090 8 3PY 0.00000 0.00000 0.05025 9 3PZ 0.00000 0.00000 0.00000 0.19464 10 4XX -0.00492 0.00000 0.00000 0.00000 0.00179 11 4YY 0.00958 0.00000 0.00000 0.00000 -0.00046 12 4ZZ -0.00507 0.00000 0.00000 0.00000 0.00006 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01497 0.01313 -0.00001 0.00000 0.00699 17 2S -0.07444 0.00059 -0.00004 0.00000 0.01346 18 3PX 0.00079 0.00004 0.00000 0.00000 0.00013 19 3PY 0.00000 0.00000 0.00030 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00064 0.00000 21 3 H 1S 0.04334 -0.00194 0.02950 0.00000 -0.00115 22 2S 0.10328 -0.00464 0.04337 0.00000 -0.00394 23 3PX 0.00046 0.00025 0.00016 0.00000 0.00001 24 3PY 0.00053 0.00000 -0.00002 0.00000 -0.00001 25 3PZ 0.00000 0.00000 0.00000 0.00056 0.00000 26 4 H 1S 0.04367 -0.00148 0.02989 0.00000 -0.00107 27 2S 0.10342 -0.00409 0.04471 0.00000 -0.00363 28 3PX 0.00052 0.00024 0.00020 0.00000 0.00001 29 3PY 0.00050 0.00001 -0.00003 0.00000 -0.00001 30 3PZ 0.00000 0.00000 0.00000 0.00056 0.00000 31 5 H 1S -0.01475 0.01442 0.00000 0.00001 0.00063 32 2S -0.13771 0.07091 0.00000 0.00005 0.00662 33 3PX 0.00032 0.00000 0.00000 0.00000 -0.00002 34 3PY 0.00000 0.00000 0.00009 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 11 12 13 14 15 11 4YY 0.00205 12 4ZZ -0.00002 0.00052 13 4XY 0.00000 0.00000 0.00102 14 4XZ 0.00000 0.00000 0.00000 0.00007 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 16 2 H 1S -0.00123 -0.00037 0.00000 0.00000 0.00000 17 2S -0.01006 -0.00040 0.00000 0.00000 0.00000 18 3PX -0.00001 -0.00002 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 -0.00008 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 21 3 H 1S 0.00417 -0.00042 0.00294 0.00000 0.00000 22 2S 0.00642 -0.00147 0.00102 0.00000 0.00000 23 3PX 0.00010 -0.00001 -0.00001 0.00000 0.00000 24 3PY 0.00006 -0.00002 0.00004 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00381 -0.00042 0.00320 0.00000 0.00000 27 2S 0.00599 -0.00146 0.00112 0.00000 0.00000 28 3PX 0.00010 -0.00001 0.00000 0.00000 0.00000 29 3PY 0.00005 -0.00002 0.00004 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 H 1S -0.00005 0.00001 0.00000 0.00000 0.00000 32 2S -0.00338 0.00057 0.00000 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20743 17 2S 0.19122 0.51884 18 3PX 0.00000 0.00000 0.00035 19 3PY 0.00000 0.00000 0.00000 0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 21 3 H 1S -0.00017 -0.01022 0.00001 0.00001 0.00000 22 2S -0.00561 -0.05310 0.00003 0.00011 0.00000 23 3PX 0.00001 -0.00012 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.00007 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00016 -0.01024 0.00001 0.00001 0.00000 27 2S -0.00547 -0.05239 0.00004 0.00010 0.00000 28 3PX 0.00001 -0.00014 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00006 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 H 1S 0.00000 0.00074 0.00000 0.00000 0.00000 32 2S 0.00041 0.02287 -0.00002 0.00000 0.00000 33 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20554 22 2S 0.14861 0.25912 23 3PX 0.00000 0.00000 0.00032 24 3PY 0.00000 0.00000 0.00000 0.00023 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 26 4 H 1S -0.00009 -0.00182 0.00000 0.00001 0.00000 27 2S -0.00188 -0.00398 0.00000 0.00014 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 H 1S -0.00011 -0.00637 0.00010 0.00003 0.00000 32 2S -0.01229 -0.07354 0.00112 0.00012 0.00000 33 3PX 0.00007 0.00031 0.00000 0.00000 0.00000 34 3PY 0.00003 0.00015 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20513 27 2S 0.14734 0.25513 28 3PX 0.00000 0.00000 0.00035 29 3PY 0.00000 0.00000 0.00000 0.00023 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 31 5 H 1S -0.00008 -0.00641 0.00012 0.00004 0.00000 32 2S -0.01311 -0.07615 0.00124 0.00015 0.00000 33 3PX 0.00009 0.00034 0.00000 0.00000 0.00000 34 3PY 0.00004 0.00016 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.15284 32 2S 0.26656 1.11933 33 3PX 0.00000 0.00000 0.00013 34 3PY 0.00000 0.00000 0.00000 0.00004 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99152 2 2S 0.54765 3 2PX 0.58819 4 2PY 0.61861 5 2PZ 0.16186 6 3S 0.50062 7 3PX 0.12578 8 3PY 0.27339 9 3PZ 0.27526 10 4XX 0.01220 11 4YY 0.01900 12 4ZZ -0.01635 13 4XY 0.00931 14 4XZ 0.00007 15 4YZ 0.00005 16 2 H 1S 0.52870 17 2S 0.66621 18 3PX 0.00456 19 3PY 0.00118 20 3PZ 0.00111 21 3 H 1S 0.51945 22 2S 0.54232 23 3PX 0.00397 24 3PY 0.00336 25 3PZ 0.00098 26 4 H 1S 0.51835 27 2S 0.53676 28 3PX 0.00431 29 3PY 0.00331 30 3PZ 0.00097 31 5 H 1S 0.40861 32 2S 1.14630 33 3PX 0.00176 34 3PY 0.00056 35 3PZ 0.00005 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 4.037336 0.206031 0.474536 0.477456 -0.088187 2 H 0.206031 1.109209 -0.069123 -0.068301 0.023958 3 H 0.474536 -0.069123 0.762503 -0.007466 -0.090372 4 H 0.477456 -0.068301 -0.007466 0.755574 -0.093571 5 H -0.088187 0.023958 -0.090372 -0.093571 1.805457 Mulliken charges: 1 1 B -0.107172 2 H -0.201774 3 H -0.070078 4 H -0.063692 5 H -0.557284 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 63.1208 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4667 Y= -0.0073 Z= 0.2735 Tot= 3.4774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.5630 YY= -13.1680 ZZ= -11.8581 XY= -0.0400 XZ= -0.5037 YZ= -0.0258 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3667 YY= 3.0284 ZZ= 4.3383 XY= -0.0400 XZ= -0.5037 YZ= -0.0258 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.4387 YYY= -0.0273 ZZZ= 0.4669 XYY= -1.2851 XXY= -0.0170 XXZ= -1.5958 XZZ= -1.7068 YZZ= -0.0011 YYZ= 0.5219 XYZ= -0.0079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -116.4640 YYYY= -29.6429 ZZZZ= -14.9662 XXXY= -0.1473 XXXZ= -1.0652 YYYX= -0.0436 YYYZ= -0.0331 ZZZX= -0.9122 ZZZY= -0.0371 XXYY= -17.3977 XXZZ= -15.7357 YYZZ= -7.4898 XXYZ= -0.0059 YYXZ= -0.2654 ZZXY= -0.0158 N-N= 9.650994241149D+00 E-N=-8.362183093537D+01 KE= 2.717762057281D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.482411 10.796307 2 O -0.257339 0.846922 3 O -0.108530 0.648741 4 O -0.088860 0.694120 5 O 0.137779 0.602720 6 V 0.181207 0.583550 7 V 0.407810 0.842440 8 V 0.413012 0.580896 9 V 0.447410 0.816036 10 V 0.618113 1.331451 11 V 0.666104 1.197224 12 V 0.689171 1.617545 13 V 0.798345 1.252108 14 V 1.146221 2.111256 15 V 1.158535 2.103580 16 V 1.166919 1.983171 17 V 1.175340 2.232277 18 V 1.442144 1.995784 19 V 1.445102 1.999559 20 V 1.826672 2.552092 21 V 1.889277 2.654280 22 V 1.916181 2.672635 23 V 2.211783 2.693781 24 V 2.407183 2.770347 25 V 2.479110 3.002070 26 V 2.526810 2.937445 27 V 2.665651 3.188158 28 V 2.668012 3.121779 29 V 2.672498 3.200607 30 V 2.830001 3.423294 31 V 2.845571 3.435211 32 V 3.299686 4.337975 33 V 3.539164 4.612576 34 V 3.550038 4.606269 35 V 3.739044 7.470468 Total kinetic energy from orbitals= 2.717762057281D+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: B_opt Storage needed: 3899 in NPA, 5045 in NBO ( 805306203 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99961 -6.39577 2 B 1 S Val( 2S) 0.94544 0.17656 3 B 1 S Ryd( 3S) 0.00060 0.95674 4 B 1 S Ryd( 4S) 0.00000 3.52366 5 B 1 px Val( 2p) 0.83160 0.37556 6 B 1 px Ryd( 3p) 0.00464 0.75848 7 B 1 py Val( 2p) 0.89872 0.33865 8 B 1 py Ryd( 3p) 0.00179 0.62806 9 B 1 pz Val( 2p) 0.42534 0.19092 10 B 1 pz Ryd( 3p) 0.01466 0.67197 11 B 1 dxy Ryd( 3d) 0.00074 2.31168 12 B 1 dxz Ryd( 3d) 0.00007 1.67726 13 B 1 dyz Ryd( 3d) 0.00005 1.67250 14 B 1 dx2y2 Ryd( 3d) 0.00168 2.31548 15 B 1 dz2 Ryd( 3d) 0.00046 1.98067 16 H 2 S Val( 1S) 1.15902 0.19741 17 H 2 S Ryd( 2S) 0.00300 0.96563 18 H 2 px Ryd( 2p) 0.00043 3.15873 19 H 2 py Ryd( 2p) 0.00001 2.51274 20 H 2 pz Ryd( 2p) 0.00008 2.43663 21 H 3 S Val( 1S) 1.08476 0.22188 22 H 3 S Ryd( 2S) 0.00048 0.99963 23 H 3 px Ryd( 2p) 0.00038 2.69236 24 H 3 py Ryd( 2p) 0.00023 3.02761 25 H 3 pz Ryd( 2p) 0.00007 2.45715 26 H 4 S Val( 1S) 1.08121 0.22252 27 H 4 S Ryd( 2S) 0.00048 1.00390 28 H 4 px Ryd( 2p) 0.00040 2.70947 29 H 4 py Ryd( 2p) 0.00022 3.01171 30 H 4 pz Ryd( 2p) 0.00007 2.45788 31 H 5 S Val( 1S) 1.54202 0.13375 32 H 5 S Ryd( 2S) 0.00148 1.15618 33 H 5 px Ryd( 2p) 0.00019 2.60094 34 H 5 py Ryd( 2p) 0.00004 2.46647 35 H 5 pz Ryd( 2p) 0.00000 2.40777 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.12542 1.99961 3.10110 0.02471 5.12542 H 2 -0.16254 0.00000 1.15902 0.00352 1.16254 H 3 -0.08591 0.00000 1.08476 0.00115 1.08591 H 4 -0.08239 0.00000 1.08121 0.00118 1.08239 H 5 -0.54374 0.00000 1.54202 0.00172 1.54374 ======================================================================= * Total * -1.00000 1.99961 7.96811 0.03228 10.00000 Natural Population -------------------------------------------------------- Core 1.99961 ( 99.9806% of 2) Valence 7.96811 ( 99.6014% of 8) Natural Minimal Basis 9.96772 ( 99.6772% of 10) Natural Rydberg Basis 0.03228 ( 0.3228% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.95)2p( 2.16)3p( 0.02) H 2 1S( 1.16) H 3 1S( 1.08) H 4 1S( 1.08) H 5 1S( 1.54) 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 9.96329 0.03671 1 4 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99961 ( 99.981% of 2) Valence Lewis 7.96367 ( 99.546% of 8) ================== ============================ Total Lewis 9.96329 ( 99.633% of 10) ----------------------------------------------------- Valence non-Lewis 0.03039 ( 0.304% of 10) Rydberg non-Lewis 0.00632 ( 0.063% of 10) ================== ============================ Total non-Lewis 0.03671 ( 0.367% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98300) BD ( 1) B 1 - H 2 ( 41.69%) 0.6457* B 1 s( 30.46%)p 2.28( 69.40%)d 0.00( 0.14%) 0.0000 0.5516 -0.0176 0.0011 -0.7809 -0.0552 -0.0117 -0.0016 0.2809 -0.0469 0.0009 -0.0076 -0.0001 0.0343 -0.0111 ( 58.31%) 0.7636* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0054 0.0190 0.0004 0.0023 2. (1.99684) BD ( 1) B 1 - H 3 ( 45.68%) 0.6759* B 1 s( 34.66%)p 1.88( 65.25%)d 0.00( 0.09%) 0.0000 0.5887 0.0033 -0.0006 0.3653 0.0248 0.7119 0.0321 -0.1007 0.0203 0.0198 0.0036 0.0053 -0.0161 -0.0132 ( 54.32%) 0.7370* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 -0.0137 -0.0143 0.0019 3. (1.99564) BD ( 1) B 1 - H 4 ( 45.83%) 0.6770* B 1 s( 34.69%)p 1.88( 65.22%)d 0.00( 0.09%) 0.0000 0.5890 0.0032 -0.0007 0.3885 0.0249 -0.7000 -0.0308 -0.0964 0.0193 -0.0207 0.0038 -0.0053 -0.0142 -0.0133 ( 54.17%) 0.7360* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 -0.0142 0.0140 0.0020 4. (1.98819) BD ( 1) B 1 - H 5 ( 22.67%) 0.4761* B 1 s( 0.27%)p99.99( 99.61%)d 0.46( 0.12%) -0.0001 -0.0411 -0.0318 -0.0013 0.3212 -0.0618 0.0084 -0.0037 0.9270 -0.1722 0.0004 0.0004 0.0001 0.0350 0.0021 ( 77.33%) 0.8794* H 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0005 -0.0022 -0.0002 0.0010 5. (1.99961) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) B 1 s( 99.87%)p 0.00( 0.13%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) B 1 s(100.00%)p 0.00( 0.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 15. (0.00000) RY*(10) B 1 s( 0.05%)p 0.01( 0.00%)d99.99( 99.95%) 16. (0.00310) RY*( 1) H 2 s( 97.82%)p 0.02( 2.18%) -0.0046 0.9890 -0.0201 -0.0040 -0.1462 17. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 3) H 2 s( 0.08%)p99.99( 99.92%) 19. (0.00000) RY*( 4) H 2 s( 2.14%)p45.80( 97.86%) 20. (0.00063) RY*( 1) H 3 s( 71.51%)p 0.40( 28.49%) 0.0053 0.8456 0.4446 -0.0461 0.2917 21. (0.00010) RY*( 2) H 3 s( 27.02%)p 2.70( 72.98%) 22. (0.00000) RY*( 3) H 3 s( 0.22%)p99.99( 99.78%) 23. (0.00000) RY*( 4) H 3 s( 1.29%)p76.23( 98.71%) 24. (0.00064) RY*( 1) H 4 s( 70.59%)p 0.42( 29.41%) 0.0056 0.8402 0.4569 0.0639 0.2850 25. (0.00012) RY*( 2) H 4 s( 28.03%)p 2.57( 71.97%) -0.0076 0.5293 -0.7853 -0.1902 -0.2586 26. (0.00000) RY*( 3) H 4 s( 0.26%)p99.99( 99.74%) 27. (0.00000) RY*( 4) H 4 s( 1.17%)p84.66( 98.83%) 28. (0.00166) RY*( 1) H 5 s( 89.11%)p 0.12( 10.89%) -0.0002 0.9440 -0.3296 -0.0094 -0.0130 29. (0.00004) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*( 3) H 5 s( 10.88%)p 8.19( 89.12%) 31. (0.00000) RY*( 4) H 5 s( 0.02%)p99.99( 99.98%) 32. (0.00763) BD*( 1) B 1 - H 2 ( 58.31%) 0.7636* B 1 s( 30.46%)p 2.28( 69.40%)d 0.00( 0.14%) 0.0000 0.5516 -0.0176 0.0011 -0.7809 -0.0552 -0.0117 -0.0016 0.2809 -0.0469 0.0009 -0.0076 -0.0001 0.0343 -0.0111 ( 41.69%) -0.6457* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0054 0.0190 0.0004 0.0023 33. (0.00112) BD*( 1) B 1 - H 3 ( 54.32%) 0.7370* B 1 s( 34.66%)p 1.88( 65.25%)d 0.00( 0.09%) 0.0000 0.5887 0.0033 -0.0006 0.3653 0.0248 0.7119 0.0321 -0.1007 0.0203 0.0198 0.0036 0.0053 -0.0161 -0.0132 ( 45.68%) -0.6759* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 -0.0137 -0.0143 0.0019 34. (0.00148) BD*( 1) B 1 - H 4 ( 54.17%) 0.7360* B 1 s( 34.69%)p 1.88( 65.22%)d 0.00( 0.09%) 0.0000 0.5890 0.0032 -0.0007 0.3885 0.0249 -0.7000 -0.0308 -0.0964 0.0193 -0.0207 0.0038 -0.0053 -0.0142 -0.0133 ( 45.83%) -0.6770* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 -0.0142 0.0140 0.0020 35. (0.02017) BD*( 1) B 1 - H 5 ( 77.33%) 0.8794* B 1 s( 0.27%)p99.99( 99.61%)d 0.46( 0.12%) -0.0001 -0.0411 -0.0318 -0.0013 0.3212 -0.0618 0.0084 -0.0037 0.9270 -0.1722 0.0004 0.0004 0.0001 0.0350 0.0021 ( 22.67%) -0.4761* H 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0005 -0.0022 -0.0002 0.0010 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) B 1 - H 2 90.0 180.9 74.4 180.9 15.6 -- -- -- 2. BD ( 1) B 1 - H 3 90.0 60.9 95.5 62.3 5.6 -- -- -- 3. BD ( 1) B 1 - H 4 90.0 300.9 95.2 299.5 5.4 -- -- -- 4. BD ( 1) B 1 - H 5 90.0 0.0 161.0 181.0 109.0 -- -- -- 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) B 1 - H 2 / 35. BD*( 1) B 1 - H 5 4.78 0.40 0.039 2. BD ( 1) B 1 - H 3 / 28. RY*( 1) H 5 0.66 1.38 0.027 2. BD ( 1) B 1 - H 3 / 35. BD*( 1) B 1 - H 5 1.42 0.39 0.021 3. BD ( 1) B 1 - H 4 / 28. RY*( 1) H 5 0.78 1.38 0.029 3. BD ( 1) B 1 - H 4 / 35. BD*( 1) B 1 - H 5 1.81 0.38 0.024 4. BD ( 1) B 1 - H 5 / 20. RY*( 1) H 3 0.61 1.32 0.025 4. BD ( 1) B 1 - H 5 / 24. RY*( 1) H 4 0.70 1.34 0.027 4. BD ( 1) B 1 - H 5 / 32. BD*( 1) B 1 - H 2 0.67 0.59 0.018 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4B) 1. BD ( 1) B 1 - H 2 1.98300 -0.17371 35(g) 2. BD ( 1) B 1 - H 3 1.99684 -0.16297 35(g),28(v) 3. BD ( 1) B 1 - H 4 1.99564 -0.16217 35(g),28(v) 4. BD ( 1) B 1 - H 5 1.98819 0.10641 24(v),32(g),20(v) 5. CR ( 1) B 1 1.99961 -6.39574 6. RY*( 1) B 1 0.00000 0.95462 7. RY*( 2) B 1 0.00000 3.52362 8. RY*( 3) B 1 0.00000 0.74872 9. RY*( 4) B 1 0.00000 0.61710 10. RY*( 5) B 1 0.00000 0.69009 11. RY*( 6) B 1 0.00000 2.30329 12. RY*( 7) B 1 0.00000 1.67740 13. RY*( 8) B 1 0.00000 1.67259 14. RY*( 9) B 1 0.00000 2.30363 15. RY*( 10) B 1 0.00000 1.97689 16. RY*( 1) H 2 0.00310 0.99182 17. RY*( 2) H 2 0.00001 2.51252 18. RY*( 3) H 2 0.00000 3.15921 19. RY*( 4) H 2 0.00000 2.40521 20. RY*( 1) H 3 0.00063 1.42896 21. RY*( 2) H 3 0.00010 2.17660 22. RY*( 3) H 3 0.00000 3.09977 23. RY*( 4) H 3 0.00000 2.46933 24. RY*( 1) H 4 0.00064 1.44650 25. RY*( 2) H 4 0.00012 2.15984 26. RY*( 3) H 4 0.00000 3.10203 27. RY*( 4) H 4 0.00000 2.47257 28. RY*( 1) H 5 0.00166 1.22195 29. RY*( 2) H 5 0.00004 2.46657 30. RY*( 3) H 5 0.00000 2.53521 31. RY*( 4) H 5 0.00000 2.40761 32. BD*( 1) B 1 - H 2 0.00763 0.69165 33. BD*( 1) B 1 - H 3 0.00112 0.68714 34. BD*( 1) B 1 - H 4 0.00148 0.68602 35. BD*( 1) B 1 - H 5 0.02017 0.22245 ------------------------------- Total Lewis 9.96329 ( 99.6329%) Valence non-Lewis 0.03039 ( 0.3039%) Rydberg non-Lewis 0.00632 ( 0.0632%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.002323623 -0.000451153 0.014727319 2 1 0.028445493 0.000392765 -0.034762684 3 1 0.009519884 0.011904894 0.028857050 4 1 0.010448372 -0.011704640 0.030033991 5 1 -0.050737372 -0.000141866 -0.038855675 ------------------------------------------------------------------- Cartesian Forces: Max 0.050737372 RMS 0.023857350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033752917 RMS 0.019335513 Search for a local minimum. Step number 1 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26185 R2 0.00000 0.26185 R3 0.00000 0.00000 0.26185 R4 0.00000 0.00000 0.00000 0.04062 R5 0.00000 0.00000 0.00000 0.00000 0.04317 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D5 D6 D5 0.00230 D6 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.05238 0.05885 0.16000 Eigenvalues --- 0.16000 0.24349 0.25588 0.26185 RFO step: Lambda=-6.69236284D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.832 Iteration 1 RMS(Cart)= 0.10810564 RMS(Int)= 0.07581447 Iteration 2 RMS(Cart)= 0.06237205 RMS(Int)= 0.00803542 Iteration 3 RMS(Cart)= 0.00522817 RMS(Int)= 0.00503684 Iteration 4 RMS(Cart)= 0.00002264 RMS(Int)= 0.00503676 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00503676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.02845 0.00000 0.07196 0.07196 2.30183 R2 2.22988 0.00894 0.00000 0.03211 0.02973 2.25960 R3 2.22988 0.00901 0.00000 0.03228 0.02987 2.25974 R4 3.25087 0.02597 0.00000 0.18031 0.18198 3.43285 R5 3.18061 0.02702 0.00000 0.18481 0.18633 3.36695 A1 2.09440 0.00518 0.00000 0.01043 0.01135 2.10575 A2 2.09440 0.00605 0.00000 0.01364 0.01455 2.10895 A3 2.09440 -0.01123 0.00000 -0.02408 -0.03709 2.05731 A4 1.43577 0.01139 0.00000 0.04966 0.03899 1.47477 A5 1.46487 0.01104 0.00000 0.04834 0.03753 1.50240 A6 1.28815 -0.01120 0.00000 -0.07400 -0.07692 1.21123 D1 3.14135 -0.03338 0.00000 -0.40102 -0.40105 2.74031 D2 -0.00024 -0.02024 0.00000 -0.24319 -0.24223 -0.24247 D3 -3.14135 0.03375 0.00000 0.40552 0.40562 -2.73573 D4 0.00024 0.02062 0.00000 0.24769 0.24650 0.24674 D5 0.00015 0.01280 0.00000 0.15375 0.15262 0.15277 D6 -0.00015 -0.01275 0.00000 -0.15321 -0.15226 -0.15241 Item Value Threshold Converged? Maximum Force 0.033753 0.000450 NO RMS Force 0.019336 0.000300 NO Maximum Displacement 0.348631 0.001800 NO RMS Displacement 0.157043 0.001200 NO Predicted change in Energy=-5.183983D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 3.063762 -0.882584 0.086884 2 1 0 4.253583 -0.881311 -0.173958 3 1 0 2.448758 0.141817 0.133184 4 1 0 2.448679 -1.906777 0.138378 5 1 0 1.005031 -0.913866 -0.184893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.218078 0.000000 3 H 1.195730 2.097265 0.000000 4 H 1.195805 2.099241 2.048601 0.000000 5 H 2.076828 3.248733 1.816587 1.781711 0.000000 Stoichiometry BH4(1-) Framework group C1[X(BH4)] Deg. of freedom 9 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 5 0 -0.233949 -0.000282 -0.044784 2 1 0 -1.419571 -0.017356 0.234004 3 1 0 0.364427 1.033477 -0.100095 4 1 0 0.395995 -1.014872 -0.105839 5 1 0 1.828891 0.000159 0.195850 --------------------------------------------------------------------- Rotational constants (GHZ): 224.9042790 80.2282241 61.0235334 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3855082242 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 35 RedAO= T EigKep= 2.57D-02 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\B_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000105 -0.001437 0.000186 Ang= 0.17 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1084319. 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) = -27.0905337323 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0022 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 5 -0.007720218 -0.000371390 0.001409299 2 1 0.001841193 0.000067781 -0.023308538 3 1 0.010751602 0.005374024 0.026463443 4 1 0.011369455 -0.005080373 0.027450192 5 1 -0.016242032 0.000009958 -0.032014396 ------------------------------------------------------------------- Cartesian Forces: Max 0.032014396 RMS 0.015600240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022203495 RMS 0.011598118 Search for a local minimum. Step number 2 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.50D-02 DEPred=-5.18D-02 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 7.59D-01 DXNew= 5.0454D-01 2.2781D+00 Trust test= 8.68D-01 RLast= 7.59D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23720 R2 -0.00927 0.25843 R3 -0.00907 -0.00332 0.25862 R4 -0.00385 -0.00100 -0.00085 0.04289 R5 -0.00513 -0.00152 -0.00136 0.00185 0.04456 A1 0.00313 0.00160 0.00169 0.00320 0.00316 A2 0.00252 0.00138 0.00147 0.00313 0.00306 A3 -0.00064 -0.00089 -0.00106 -0.00423 -0.00396 A4 -0.00126 0.00006 0.00021 0.00320 0.00288 A5 -0.00076 0.00026 0.00041 0.00337 0.00307 A6 0.02353 0.00942 0.00939 0.00733 0.00828 D1 -0.00973 -0.00450 -0.00465 -0.00690 -0.00701 D2 -0.00058 -0.00032 -0.00034 -0.00074 -0.00072 D3 0.00980 0.00453 0.00469 0.00695 0.00706 D4 0.00069 0.00037 0.00039 0.00081 0.00079 D5 0.00130 0.00063 0.00065 0.00107 0.00107 D6 -0.00128 -0.00061 -0.00064 -0.00105 -0.00106 A1 A2 A3 A4 A5 A1 0.16216 A2 0.00227 0.16236 A3 -0.00383 -0.00388 0.16594 A4 0.00337 0.00337 -0.00493 0.16396 A5 0.00340 0.00341 -0.00506 0.00410 0.16423 A6 0.00047 0.00109 -0.00466 0.00553 0.00518 D1 -0.00385 -0.00415 0.00751 -0.00687 -0.00686 D2 -0.00054 -0.00056 0.00092 -0.00080 -0.00081 D3 0.00388 0.00418 -0.00757 0.00693 0.00691 D4 0.00058 0.00060 -0.00100 0.00087 0.00088 D5 0.00065 0.00070 -0.00122 0.00109 0.00110 D6 -0.00065 -0.00069 0.00120 -0.00108 -0.00108 A6 D1 D2 D3 D4 A6 0.14220 D1 0.00243 0.00856 D2 -0.00027 0.00098 0.00243 D3 -0.00244 -0.00631 -0.00099 0.00866 D4 0.00024 -0.00105 -0.00014 0.00106 0.00245 D5 -0.00014 -0.00111 -0.00016 0.00112 0.00018 D6 0.00013 0.00110 0.00016 -0.00111 -0.00017 D5 D6 D5 0.00249 D6 -0.00019 0.00249 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12568076 RMS(Int)= 0.24353248 Iteration 2 RMS(Cart)= 0.10408016 RMS(Int)= 0.15028888 Iteration 3 RMS(Cart)= 0.07483553 RMS(Int)= 0.08213101 Iteration 4 RMS(Cart)= 0.06292564 RMS(Int)= 0.03262157 Iteration 5 RMS(Cart)= 0.00758622 RMS(Int)= 0.03161947 Iteration 6 RMS(Cart)= 0.00006856 RMS(Int)= 0.03161939 Iteration 7 RMS(Cart)= 0.00000067 RMS(Int)= 0.03161939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30183 0.00679 0.14391 0.00000 0.14391 2.44575 R2 2.25960 -0.00087 0.05945 0.00000 0.04616 2.30576 R3 2.25974 -0.00108 0.05974 0.00000 0.04633 2.30607 R4 3.43285 0.01194 0.36396 0.00000 0.37246 3.80531 R5 3.36695 0.01265 0.37267 0.00000 0.38046 3.74741 A1 2.10575 -0.00214 0.02270 0.00000 0.01863 2.12438 A2 2.10895 -0.00191 0.02911 0.00000 0.02466 2.13361 A3 2.05731 0.00357 -0.07418 0.00000 -0.15345 1.90386 A4 1.47477 -0.00235 0.07799 0.00000 0.01330 1.48807 A5 1.50240 -0.00261 0.07506 0.00000 0.00968 1.51208 A6 1.21123 -0.00411 -0.15384 0.00000 -0.17020 1.04103 D1 2.74031 -0.02192 -0.80209 0.00000 -0.80049 1.93982 D2 -0.24247 -0.01835 -0.48447 0.00000 -0.45922 -0.70169 D3 -2.73573 0.02220 0.81124 0.00000 0.81074 -1.92500 D4 0.24674 0.01861 0.49300 0.00000 0.46660 0.71335 D5 0.15277 0.01072 0.30525 0.00000 0.29730 0.45008 D6 -0.15241 -0.01070 -0.30453 0.00000 -0.29678 -0.44919 Item Value Threshold Converged? Maximum Force 0.022203 0.000450 NO RMS Force 0.011598 0.000300 NO Maximum Displacement 0.725623 0.001800 NO RMS Displacement 0.318957 0.001200 NO Predicted change in Energy=-2.823560D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 3.136238 -0.882383 0.256811 2 1 0 4.162184 -0.882800 -0.532159 3 1 0 2.449070 0.113385 0.415015 4 1 0 2.446703 -1.874424 0.428804 5 1 0 1.025619 -0.916501 -0.568876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.294234 0.000000 3 H 1.220156 2.196425 0.000000 4 H 1.220322 2.202191 1.987858 0.000000 5 H 2.266635 3.136961 2.013683 1.983043 0.000000 Stoichiometry BH4(1-) Framework group C1[X(BH4)] Deg. of freedom 9 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 5 0 -0.283602 -0.000376 -0.121428 2 1 0 -1.246179 -0.023220 0.743422 3 1 0 0.372869 1.007963 -0.324111 4 1 0 0.407155 -0.979391 -0.352877 5 1 0 1.884163 -0.003473 0.540706 --------------------------------------------------------------------- Rotational constants (GHZ): 158.0049589 68.7082590 62.0908177 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9941128179 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 35 RedAO= T EigKep= 2.41D-02 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\B_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.002837 -0.019501 -0.000753 Ang= -2.26 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1084319. 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) = -27.1274344644 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0110 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 5 -0.030556332 -0.000274847 -0.038652677 2 1 -0.021091935 -0.000184794 0.015370394 3 1 0.018637306 0.002827357 0.015536471 4 1 0.019083037 -0.002606482 0.015922249 5 1 0.013927924 0.000238766 -0.008176437 ------------------------------------------------------------------- Cartesian Forces: Max 0.038652677 RMS 0.017494846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026089498 RMS 0.013831057 Search for a local minimum. Step number 3 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23208 R2 -0.01155 0.25745 R3 -0.01148 -0.00435 0.25754 R4 -0.01126 -0.00391 -0.00388 0.03633 R5 -0.01265 -0.00448 -0.00444 -0.00483 0.03775 A1 -0.00214 -0.00040 -0.00038 -0.00070 -0.00083 A2 -0.00307 -0.00075 -0.00073 -0.00105 -0.00121 A3 0.01089 0.00363 0.00364 0.00573 0.00620 A4 -0.00061 0.00010 0.00022 0.00143 0.00111 A5 -0.00003 0.00033 0.00046 0.00166 0.00136 A6 0.02823 0.01126 0.01130 0.01137 0.01241 D1 -0.00994 -0.00432 -0.00443 -0.00425 -0.00434 D2 0.00204 0.00064 0.00065 0.00082 0.00087 D3 0.01024 0.00443 0.00454 0.00437 0.00447 D4 -0.00193 -0.00059 -0.00060 -0.00077 -0.00083 D5 0.00288 0.00113 0.00116 0.00124 0.00126 D6 -0.00295 -0.00115 -0.00119 -0.00127 -0.00129 A1 A2 A3 A4 A5 A1 0.16007 A2 0.00000 0.15991 A3 0.00204 0.00241 0.15081 A4 0.00162 0.00154 -0.00203 0.16565 A5 0.00168 0.00163 -0.00225 0.00580 0.16595 A6 0.00284 0.00364 -0.01081 0.00673 0.00633 D1 -0.00143 -0.00161 0.00323 -0.00877 -0.00878 D2 0.00016 0.00021 -0.00138 0.00033 0.00031 D3 0.00146 0.00165 -0.00339 0.00896 0.00897 D4 -0.00014 -0.00019 0.00134 -0.00024 -0.00021 D5 0.00039 0.00044 -0.00137 0.00227 0.00227 D6 -0.00040 -0.00045 0.00141 -0.00230 -0.00230 A6 D1 D2 D3 D4 A6 0.13971 D1 0.00067 0.01065 D2 -0.00119 -0.00050 0.00229 D3 -0.00072 -0.00857 0.00051 0.01110 D4 0.00118 0.00041 0.00001 -0.00042 0.00228 D5 -0.00019 -0.00255 0.00016 0.00261 -0.00014 D6 0.00021 0.00259 -0.00017 -0.00266 0.00014 D5 D6 D5 0.00308 D6 -0.00079 0.00311 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01275 0.02007 0.04638 0.05506 0.14411 Eigenvalues --- 0.14903 0.23301 0.24722 0.25058 RFO step: Lambda=-3.15803816D-02 EMin= 1.27518227D-02 Quartic linear search produced a step of 0.15805. Iteration 1 RMS(Cart)= 0.16517292 RMS(Int)= 0.04648735 Iteration 2 RMS(Cart)= 0.04437106 RMS(Int)= 0.01531788 Iteration 3 RMS(Cart)= 0.00097918 RMS(Int)= 0.01524311 Iteration 4 RMS(Cart)= 0.00001167 RMS(Int)= 0.01524311 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.01524311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44575 -0.02609 0.02275 -0.14748 -0.12473 2.32102 R2 2.30576 -0.01240 0.00730 -0.07107 -0.06410 2.24166 R3 2.30607 -0.01288 0.00732 -0.07279 -0.06604 2.24004 R4 3.80531 -0.00191 0.05887 -0.09213 -0.03299 3.77232 R5 3.74741 -0.00168 0.06013 -0.09547 -0.03509 3.71232 A1 2.12438 -0.00587 0.00294 -0.00063 0.00601 2.13039 A2 2.13361 -0.00625 0.00390 -0.00556 0.00189 2.13551 A3 1.90386 0.02333 -0.02425 0.11162 0.05388 1.95774 A4 1.48807 -0.02010 0.00210 -0.20168 -0.22082 1.26725 A5 1.51208 -0.02022 0.00153 -0.20185 -0.22146 1.29062 A6 1.04103 0.00379 -0.02690 0.03828 -0.00107 1.03996 D1 1.93982 0.00061 -0.12652 -0.08639 -0.21323 1.72658 D2 -0.70169 -0.01964 -0.07258 -0.28758 -0.35688 -1.05857 D3 -1.92500 -0.00092 0.12814 0.08692 0.21595 -1.70905 D4 0.71335 0.01965 0.07375 0.29134 0.36156 1.07491 D5 0.45008 0.00378 0.04699 0.13197 0.15012 0.60019 D6 -0.44919 -0.00364 -0.04691 -0.12969 -0.14671 -0.59590 Item Value Threshold Converged? Maximum Force 0.026089 0.000450 NO RMS Force 0.013831 0.000300 NO Maximum Displacement 0.509033 0.001800 NO RMS Displacement 0.207139 0.001200 NO Predicted change in Energy=-2.017055D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 3.057489 -0.882201 0.235866 2 1 0 3.915176 -0.887297 -0.643279 3 1 0 2.478075 0.105782 0.544603 4 1 0 2.474086 -1.862285 0.558656 5 1 0 1.294988 -0.916720 -0.696252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.228230 0.000000 3 H 1.186234 2.112469 0.000000 4 H 1.185376 2.114708 1.968122 0.000000 5 H 1.994102 2.620888 1.996228 1.964475 0.000000 Stoichiometry BH4(1-) Framework group C1[X(BH4)] Deg. of freedom 9 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 5 0 -0.242219 0.003910 -0.106248 2 1 0 -1.002768 -0.074586 0.854976 3 1 0 0.278147 1.023972 -0.415833 4 1 0 0.327194 -0.939402 -0.543339 5 1 0 1.608520 -0.029533 0.635433 --------------------------------------------------------------------- Rotational constants (GHZ): 137.9918119 83.8566821 80.6057055 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.4496654302 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 35 RedAO= T EigKep= 1.84D-02 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\B_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999602 -0.024833 -0.012812 -0.003851 Ang= -3.23 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1084319. 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) = -27.1587283409 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0089 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 5 -0.051847082 -0.000556829 -0.044238019 2 1 -0.001023497 -0.000077340 0.008301807 3 1 0.013551645 0.014949690 0.017412990 4 1 0.014101545 -0.015096229 0.018443122 5 1 0.025217389 0.000780709 0.000080099 ------------------------------------------------------------------- Cartesian Forces: Max 0.051847082 RMS 0.021337275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027849250 RMS 0.014924983 Search for a local minimum. Step number 4 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.13D-02 DEPred=-2.02D-02 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-01 DXNew= 8.4853D-01 2.1661D+00 Trust test= 1.55D+00 RLast= 7.22D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 -0.05970 R2 -0.23725 0.08173 R3 -0.23709 -0.17987 0.08221 R4 0.05982 0.05189 0.05180 0.01843 R5 0.05390 0.04767 0.04761 -0.02152 0.02219 A1 -0.01876 -0.01391 -0.01381 0.00382 0.00335 A2 -0.02268 -0.01654 -0.01644 0.00417 0.00362 A3 0.05223 0.03489 0.03497 -0.00382 -0.00281 A4 0.06150 0.05780 0.05677 -0.02066 -0.01869 A5 0.06643 0.06155 0.06050 -0.02159 -0.01951 A6 -0.08687 -0.07774 -0.07767 0.03939 0.03864 D1 -0.07742 -0.05821 -0.05809 0.01341 0.01203 D2 0.10006 0.07862 0.07834 -0.02462 -0.02274 D3 0.07884 0.05921 0.05910 -0.01358 -0.01218 D4 -0.09677 -0.07605 -0.07578 0.02385 0.02203 D5 0.02900 0.02186 0.02182 -0.00550 -0.00500 D6 -0.03046 -0.02298 -0.02294 0.00583 0.00530 A1 A2 A3 A4 A5 A1 0.15875 A2 -0.00147 0.15826 A3 0.00398 0.00480 0.14449 A4 0.01070 0.01097 -0.00472 0.07047 A5 0.01110 0.01143 -0.00547 -0.09160 0.06624 A6 -0.00369 -0.00408 0.00553 0.03092 0.03223 D1 -0.00624 -0.00706 0.01172 0.01991 0.02114 D2 0.00698 0.00797 -0.01390 -0.03889 -0.04067 D3 0.00636 0.00720 -0.01202 -0.02022 -0.02147 D4 -0.00675 -0.00770 0.01345 0.03776 0.03949 D5 0.00218 0.00248 -0.00474 -0.00772 -0.00818 D6 -0.00228 -0.00260 0.00496 0.00824 0.00872 A6 D1 D2 D3 D4 A6 0.09430 D1 -0.02590 -0.00746 D2 0.03740 0.02537 -0.03474 D3 0.02629 0.00984 -0.02580 -0.00763 D4 -0.03616 -0.02464 0.03586 0.02505 -0.03241 D5 0.01010 0.00427 -0.00960 -0.00431 0.00932 D6 -0.01063 -0.00459 0.01012 0.00464 -0.00982 D5 D6 D5 0.00050 D6 0.00192 0.00024 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.62768 0.00052 0.01698 0.05015 0.05777 Eigenvalues --- 0.10839 0.15238 0.23995 0.24365 RFO step: Lambda=-6.28920387D-01 EMin=-6.27680302D-01 I= 1 Eig= -6.28D-01 Dot1= -1.67D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.67D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.79D-02. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10860807 RMS(Int)= 0.03322285 Iteration 2 RMS(Cart)= 0.03077852 RMS(Int)= 0.00422408 Iteration 3 RMS(Cart)= 0.00012973 RMS(Int)= 0.00422156 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00422156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32102 -0.00666 0.00000 0.33219 0.33219 2.65321 R2 2.24166 0.00300 0.00000 0.23798 0.23534 2.47699 R3 2.24004 0.00248 0.00000 0.23708 0.23459 2.47462 R4 3.77232 -0.00691 0.00000 -0.08598 -0.08434 3.68798 R5 3.71232 -0.00632 0.00000 -0.07747 -0.07563 3.63669 A1 2.13039 -0.00455 0.00000 0.03284 0.02483 2.15521 A2 2.13551 -0.00474 0.00000 0.03686 0.02888 2.16438 A3 1.95774 0.02081 0.00000 0.00130 -0.00451 1.95323 A4 1.26725 -0.02739 0.00000 -0.14828 -0.15196 1.11529 A5 1.29062 -0.02785 0.00000 -0.15595 -0.15881 1.13181 A6 1.03996 0.01144 0.00000 0.14695 0.14911 1.18907 D1 1.72658 0.00565 0.00000 0.11316 0.11356 1.84014 D2 -1.05857 -0.02687 0.00000 -0.09789 -0.09403 -1.15260 D3 -1.70905 -0.00605 0.00000 -0.11551 -0.11623 -1.82527 D4 1.07491 0.02665 0.00000 0.09528 0.09164 1.16655 D5 0.60019 0.00187 0.00000 0.06499 0.07065 0.67084 D6 -0.59590 -0.00162 0.00000 -0.06355 -0.06944 -0.66534 Item Value Threshold Converged? Maximum Force 0.027849 0.000450 NO RMS Force 0.014925 0.000300 NO Maximum Displacement 0.236784 0.001800 NO RMS Displacement 0.133588 0.001200 NO Predicted change in Energy=-1.281714D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 2.997533 -0.884187 0.186055 2 1 0 4.040477 -0.887556 -0.753905 3 1 0 2.397487 0.206476 0.596555 4 1 0 2.394810 -1.964626 0.615248 5 1 0 1.389508 -0.912828 -0.644358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.404019 0.000000 3 H 1.310768 2.391666 0.000000 4 H 1.309514 2.396430 2.171184 0.000000 5 H 1.810014 2.653351 1.951596 1.924452 0.000000 Stoichiometry BH4(1-) Framework group C1[X(BH4)] Deg. of freedom 9 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 5 0 -0.179367 0.002087 -0.130791 2 1 0 -1.347326 -0.042152 0.647146 3 1 0 0.452841 1.112335 -0.423660 4 1 0 0.499819 -1.057224 -0.493276 5 1 0 1.291502 -0.023392 0.923744 --------------------------------------------------------------------- Rotational constants (GHZ): 119.5088183 82.8098862 76.2753023 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8167685990 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 35 RedAO= T EigKep= 2.31D-02 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\B_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992230 0.014181 0.123399 0.007177 Ang= 14.29 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1084319. 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) = -27.1565862100 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0217 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 5 -0.067446850 -0.000446957 -0.040209107 2 1 -0.036980845 -0.000080868 0.036109507 3 1 0.034834214 -0.022302926 0.002373401 4 1 0.035646528 0.021928588 0.002694948 5 1 0.033946952 0.000902163 -0.000968750 ------------------------------------------------------------------- Cartesian Forces: Max 0.067446850 RMS 0.029963267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051644713 RMS 0.025679994 Search for a local minimum. Step number 5 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.19510 R2 -0.03167 0.24762 R3 -0.03166 -0.01409 0.24788 R4 0.01051 0.01260 0.01266 0.03819 R5 0.00894 0.01185 0.01192 -0.00334 0.03892 A1 0.00345 0.00406 0.00415 0.00047 0.00031 A2 0.00226 0.00363 0.00372 0.00020 0.00002 A3 0.00631 -0.00209 -0.00196 0.00663 0.00674 A4 -0.00182 0.00710 0.00620 -0.00033 -0.00002 A5 -0.00093 0.00761 0.00670 -0.00023 0.00010 A6 0.00483 -0.00385 -0.00385 0.01966 0.02063 D1 -0.00686 -0.00158 -0.00158 -0.00648 -0.00620 D2 0.02312 0.01740 0.01737 0.00786 0.00716 D3 0.00725 0.00177 0.00177 0.00668 0.00639 D4 -0.02304 -0.01740 -0.01737 -0.00771 -0.00702 D5 0.00900 0.00596 0.00598 0.00322 0.00303 D6 -0.00898 -0.00590 -0.00592 -0.00328 -0.00309 A1 A2 A3 A4 A5 A1 0.16077 A2 0.00079 0.16077 A3 0.00012 0.00044 0.15301 A4 0.00594 0.00546 0.00792 0.09259 A5 0.00601 0.00554 0.00795 -0.06828 0.09083 A6 0.00412 0.00473 -0.01130 0.00656 0.00638 D1 -0.00067 -0.00068 -0.00195 -0.00255 -0.00260 D2 0.00192 0.00192 0.00265 -0.00586 -0.00598 D3 0.00072 0.00073 0.00186 0.00263 0.00267 D4 -0.00194 -0.00194 -0.00248 0.00578 0.00591 D5 0.00089 0.00093 -0.00039 0.00108 0.00106 D6 -0.00087 -0.00091 0.00033 -0.00102 -0.00100 A6 D1 D2 D3 D4 A6 0.12768 D1 0.00070 0.01589 D2 0.00631 -0.00667 0.01878 D3 -0.00072 -0.01389 0.00684 0.01650 D4 -0.00628 0.00633 -0.01617 -0.00650 0.01817 D5 0.00196 -0.00423 0.00478 0.00434 -0.00467 D6 -0.00194 0.00439 -0.00490 -0.00450 0.00478 D5 D6 D5 0.00437 D6 -0.00211 0.00446 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60713. Iteration 1 RMS(Cart)= 0.08060474 RMS(Int)= 0.00326624 Iteration 2 RMS(Cart)= 0.00244684 RMS(Int)= 0.00101619 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00101619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65321 -0.05164 -0.20168 0.00000 -0.20168 2.45153 R2 2.47699 -0.03406 -0.14288 0.00000 -0.14227 2.33472 R3 2.47462 -0.03474 -0.14242 0.00000 -0.14185 2.33277 R4 3.68798 -0.01388 0.05121 0.00000 0.05086 3.73884 R5 3.63669 -0.01292 0.04592 0.00000 0.04552 3.68221 A1 2.15521 -0.00994 -0.01507 0.00000 -0.01321 2.14200 A2 2.16438 -0.01046 -0.01753 0.00000 -0.01569 2.14870 A3 1.95323 0.02652 0.00274 0.00000 0.00410 1.95733 A4 1.11529 -0.02859 0.09226 0.00000 0.09321 1.20850 A5 1.13181 -0.02873 0.09642 0.00000 0.09719 1.22900 A6 1.18907 -0.00172 -0.09053 0.00000 -0.09107 1.09800 D1 1.84014 0.00276 -0.06895 0.00000 -0.06914 1.77100 D2 -1.15260 -0.04027 0.05709 0.00000 0.05618 -1.09642 D3 -1.82527 -0.00323 0.07057 0.00000 0.07084 -1.75443 D4 1.16655 0.04014 -0.05564 0.00000 -0.05478 1.11176 D5 0.67084 -0.00203 -0.04289 0.00000 -0.04435 0.62649 D6 -0.66534 0.00219 0.04216 0.00000 0.04367 -0.62167 Item Value Threshold Converged? Maximum Force 0.051645 0.000450 NO RMS Force 0.025680 0.000300 NO Maximum Displacement 0.142651 0.001800 NO RMS Displacement 0.081269 0.001200 NO Predicted change in Energy=-1.272961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 3.035244 -0.882933 0.217490 2 1 0 3.964989 -0.887433 -0.687232 3 1 0 2.446426 0.146097 0.565062 4 1 0 2.443081 -1.903272 0.580966 5 1 0 1.330074 -0.915181 -0.676692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.297292 0.000000 3 H 1.235482 2.223164 0.000000 4 H 1.234449 2.226311 2.049433 0.000000 5 H 1.925670 2.635082 1.978510 1.948541 0.000000 Stoichiometry BH4(1-) Framework group C1[X(BH4)] Deg. of freedom 9 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 5 0 -0.218823 0.003422 -0.118229 2 1 0 -1.137361 -0.061437 0.795581 3 1 0 0.342802 1.059668 -0.426998 4 1 0 0.391468 -0.986476 -0.532367 5 1 0 1.497206 -0.028864 0.754930 --------------------------------------------------------------------- Rotational constants (GHZ): 129.0528019 83.5077925 79.3352006 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1722962406 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 35 RedAO= T EigKep= 2.06D-02 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\B_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998926 0.005892 0.045850 0.003023 Ang= 5.31 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996927 -0.008364 -0.077779 -0.004093 Ang= -8.99 deg. Keep R1 ints in memory in canonical form, NReq=1084319. 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) = -27.1618001833 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0147 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 5 -0.057819810 -0.000531377 -0.044748768 2 1 -0.018780482 -0.000045917 0.023115861 3 1 0.023836992 -0.002996213 0.010553548 4 1 0.024515735 0.002749733 0.011269636 5 1 0.028247566 0.000823775 -0.000190277 ------------------------------------------------------------------- Cartesian Forces: Max 0.057819810 RMS 0.023742648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031830515 RMS 0.018355651 Search for a local minimum. Step number 6 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.21290 R2 -0.02037 0.25413 R3 -0.02036 -0.00759 0.25437 R4 0.01071 0.01229 0.01235 0.03791 R5 0.00901 0.01147 0.01153 -0.00362 0.03864 A1 0.00282 0.00305 0.00314 0.00006 -0.00009 A2 0.00165 0.00261 0.00270 -0.00022 -0.00040 A3 0.00346 -0.00408 -0.00396 0.00646 0.00660 A4 -0.00532 0.00417 0.00326 -0.00084 -0.00050 A5 -0.00451 0.00465 0.00373 -0.00072 -0.00036 A6 0.01022 -0.00037 -0.00037 0.01977 0.02069 D1 -0.00621 -0.00125 -0.00125 -0.00653 -0.00626 D2 0.02194 0.01555 0.01551 0.00713 0.00644 D3 0.00656 0.00141 0.00141 0.00672 0.00644 D4 -0.02191 -0.01558 -0.01554 -0.00698 -0.00630 D5 0.01015 0.00662 0.00665 0.00318 0.00299 D6 -0.01010 -0.00654 -0.00656 -0.00325 -0.00305 A1 A2 A3 A4 A5 A1 0.16024 A2 0.00023 0.16020 A3 0.00006 0.00036 0.15342 A4 0.00539 0.00489 0.00827 0.09251 A5 0.00549 0.00500 0.00831 -0.06832 0.09083 A6 0.00398 0.00460 -0.01215 0.00557 0.00536 D1 -0.00078 -0.00079 -0.00208 -0.00278 -0.00282 D2 0.00093 0.00090 0.00251 -0.00682 -0.00690 D3 0.00082 0.00083 0.00199 0.00285 0.00289 D4 -0.00095 -0.00092 -0.00233 0.00674 0.00682 D5 0.00078 0.00082 -0.00060 0.00079 0.00076 D6 -0.00077 -0.00081 0.00053 -0.00073 -0.00070 A6 D1 D2 D3 D4 A6 0.12931 D1 0.00091 0.01590 D2 0.00606 -0.00686 0.01704 D3 -0.00093 -0.01390 0.00702 0.01651 D4 -0.00604 0.00652 -0.01442 -0.00667 0.01642 D5 0.00232 -0.00420 0.00459 0.00430 -0.00448 D6 -0.00228 0.00435 -0.00472 -0.00447 0.00460 D5 D6 D5 0.00444 D6 -0.00218 0.00453 ITU= 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.01642 0.03874 0.04839 0.10819 Eigenvalues --- 0.15526 0.21103 0.23945 0.25235 RFO step: Lambda=-5.76474619D-02 EMin= 4.09775060D-04 Quartic linear search produced a step of -0.00040. Iteration 1 RMS(Cart)= 0.14010436 RMS(Int)= 0.10525404 Iteration 2 RMS(Cart)= 0.09324842 RMS(Int)= 0.02796531 Iteration 3 RMS(Cart)= 0.00522242 RMS(Int)= 0.02705810 Iteration 4 RMS(Cart)= 0.00009687 RMS(Int)= 0.02705772 Iteration 5 RMS(Cart)= 0.00000504 RMS(Int)= 0.02705771 Iteration 6 RMS(Cart)= 0.00000022 RMS(Int)= 0.02705771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45153 -0.02958 -0.00005 -0.05627 -0.05632 2.39521 R2 2.33472 -0.01511 -0.00004 0.01480 0.03464 2.36937 R3 2.33277 -0.01568 -0.00004 0.01039 0.03041 2.36318 R4 3.73884 -0.00972 0.00001 -0.09760 -0.11083 3.62801 R5 3.68221 -0.00895 0.00001 -0.09331 -0.10629 3.57592 A1 2.14200 -0.00683 0.00000 -0.02826 -0.03805 2.10395 A2 2.14870 -0.00716 -0.00001 -0.03284 -0.04253 2.10617 A3 1.95733 0.02367 0.00000 0.16899 0.10592 2.06325 A4 1.20850 -0.02694 0.00002 -0.39007 -0.36402 0.84448 A5 1.22900 -0.02722 0.00002 -0.39466 -0.36793 0.86107 A6 1.09800 0.00475 -0.00002 0.10764 0.09974 1.19774 D1 1.77100 0.00430 -0.00002 -0.04514 -0.04523 1.72577 D2 -1.09642 -0.03183 0.00002 -0.45334 -0.46849 -1.56491 D3 -1.75443 -0.00472 0.00002 0.04336 0.04459 -1.70984 D4 1.11176 0.03166 -0.00001 0.45439 0.46927 1.58103 D5 0.62649 -0.00001 -0.00001 0.10042 0.04907 0.67556 D6 -0.62167 0.00021 0.00001 -0.09542 -0.04446 -0.66613 Item Value Threshold Converged? Maximum Force 0.031831 0.000450 NO RMS Force 0.018356 0.000300 NO Maximum Displacement 0.705559 0.001800 NO RMS Displacement 0.234078 0.001200 NO Predicted change in Energy=-4.988730D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 2.850925 -0.883976 0.148320 2 1 0 3.733423 -0.891955 -0.761439 3 1 0 2.467432 0.197039 0.654672 4 1 0 2.464594 -1.951967 0.671769 5 1 0 1.703440 -0.911863 -0.713728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.267488 0.000000 3 H 1.253815 2.189523 0.000000 4 H 1.250542 2.188067 2.149076 0.000000 5 H 1.435488 2.030642 1.919861 1.892293 0.000000 Stoichiometry BH4(1-) Framework group C1[X(BH4)] Deg. of freedom 9 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 5 0 -0.048947 0.007825 -0.132540 2 1 0 -1.288531 -0.066345 0.121342 3 1 0 0.506783 1.122698 -0.274935 4 1 0 0.608848 -1.019939 -0.406152 5 1 0 0.417633 -0.075541 1.222444 --------------------------------------------------------------------- Rotational constants (GHZ): 119.0919234 114.4089969 104.5764981 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.7024035348 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 35 RedAO= T EigKep= 1.45D-02 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\B_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.953248 -0.015349 0.301747 0.005653 Ang= -35.18 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1084319. 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) = -27.2193934864 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0143 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 5 -0.064620334 -0.000773997 -0.050480970 2 1 -0.000781376 0.000156880 0.022408439 3 1 0.019873599 -0.009346380 0.007629465 4 1 0.020719175 0.008382752 0.008988148 5 1 0.024808935 0.001580745 0.011454917 ------------------------------------------------------------------- Cartesian Forces: Max 0.064620334 RMS 0.024627289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031753381 RMS 0.015224796 Search for a local minimum. Step number 7 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.76D-02 DEPred=-4.99D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.77D-01 DXNew= 1.4270D+00 2.6313D+00 Trust test= 1.15D+00 RLast= 8.77D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15139 R2 -0.03646 0.25246 R3 -0.03706 -0.00933 0.25256 R4 -0.01112 0.00269 0.00239 0.03616 R5 -0.00990 0.00333 0.00309 -0.00541 0.03686 A1 -0.01925 -0.00297 -0.00310 -0.00740 -0.00657 A2 -0.02041 -0.00329 -0.00342 -0.00785 -0.00702 A3 -0.01753 -0.02283 -0.02340 0.01940 0.01688 A4 0.00496 0.01135 0.01071 -0.00410 -0.00301 A5 0.00538 0.01157 0.01090 -0.00387 -0.00279 A6 -0.00398 -0.00724 -0.00750 0.01958 0.02030 D1 0.03107 0.01713 0.01781 -0.00658 -0.00570 D2 -0.00366 0.00640 0.00602 0.00181 0.00166 D3 -0.03125 -0.01714 -0.01783 0.00663 0.00575 D4 0.00294 -0.00678 -0.00641 -0.00171 -0.00158 D5 -0.00193 0.00258 0.00246 0.00025 0.00038 D6 0.00190 -0.00262 -0.00250 -0.00019 -0.00034 A1 A2 A3 A4 A5 A1 0.15234 A2 -0.00767 0.15230 A3 -0.00620 -0.00648 0.21561 A4 0.00865 0.00834 -0.01173 0.09876 A5 0.00862 0.00832 -0.01097 -0.06229 0.09664 A6 -0.00081 -0.00033 -0.00050 0.00235 0.00226 D1 0.01176 0.01213 -0.03451 0.00630 0.00594 D2 -0.00802 -0.00816 0.00658 -0.00688 -0.00696 D3 -0.01191 -0.01228 0.03440 -0.00620 -0.00583 D4 0.00775 0.00787 -0.00593 0.00669 0.00678 D5 -0.00346 -0.00346 -0.00014 0.00125 0.00120 D6 0.00346 0.00345 0.00056 -0.00135 -0.00130 A6 D1 D2 D3 D4 A6 0.12996 D1 -0.00123 0.02272 D2 0.00320 0.00031 0.00875 D3 0.00112 -0.02050 -0.00035 0.02288 D4 -0.00318 -0.00067 -0.00631 0.00070 0.00849 D5 0.00062 0.00014 0.00041 -0.00012 -0.00041 D6 -0.00048 -0.00027 -0.00047 0.00025 0.00046 D5 D6 D5 0.00237 D6 -0.00009 0.00242 ITU= 1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00713 0.01864 0.04242 0.13040 Eigenvalues --- 0.15885 0.17094 0.22495 0.23917 RFO step: Lambda=-3.10369198D-02 EMin= 1.56213789D-03 Quartic linear search produced a step of 0.61663. Iteration 1 RMS(Cart)= 0.10875700 RMS(Int)= 0.14863619 Iteration 2 RMS(Cart)= 0.06958001 RMS(Int)= 0.07780200 Iteration 3 RMS(Cart)= 0.03855275 RMS(Int)= 0.06540154 Iteration 4 RMS(Cart)= 0.00234454 RMS(Int)= 0.06533283 Iteration 5 RMS(Cart)= 0.00024383 RMS(Int)= 0.06533196 Iteration 6 RMS(Cart)= 0.00003386 RMS(Int)= 0.06533195 Iteration 7 RMS(Cart)= 0.00000445 RMS(Int)= 0.06533195 Iteration 8 RMS(Cart)= 0.00000060 RMS(Int)= 0.06533195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39521 -0.01663 -0.03473 -0.29094 -0.32567 2.06954 R2 2.36937 -0.00622 0.02136 -0.11053 -0.05420 2.31516 R3 2.36318 -0.00647 0.01875 -0.11410 -0.05935 2.30383 R4 3.62801 -0.01358 -0.06834 -0.08937 -0.18132 3.44669 R5 3.57592 -0.01191 -0.06554 -0.06687 -0.15654 3.41938 A1 2.10395 -0.00272 -0.02346 -0.07547 -0.22401 1.87994 A2 2.10617 -0.00280 -0.02623 -0.07882 -0.22916 1.87701 A3 2.06325 -0.00067 0.06531 0.06237 -0.00308 2.06017 A4 0.84448 -0.01936 -0.22447 -0.05704 -0.21722 0.62725 A5 0.86107 -0.01991 -0.22687 -0.06331 -0.22578 0.63529 A6 1.19774 0.00090 0.06150 -0.00966 0.03174 1.22949 D1 1.72577 0.01518 -0.02789 0.55759 0.47302 2.19879 D2 -1.56491 -0.03175 -0.28888 -0.14237 -0.39171 -1.95662 D3 -1.70984 -0.01555 0.02749 -0.56617 -0.48005 -2.18989 D4 1.58103 0.03144 0.28936 0.13440 0.38299 1.96402 D5 0.67556 0.00063 0.03026 -0.04682 -0.05107 0.62449 D6 -0.66613 -0.00063 -0.02741 0.04172 0.04600 -0.62013 Item Value Threshold Converged? Maximum Force 0.031753 0.000450 NO RMS Force 0.015225 0.000300 NO Maximum Displacement 0.426457 0.001800 NO RMS Displacement 0.187555 0.001200 NO Predicted change in Energy=-5.557996D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 2.668962 -0.887747 -0.024565 2 1 0 3.637469 -0.892733 -0.535767 3 1 0 2.576647 0.168790 0.588749 4 1 0 2.581557 -1.926700 0.607279 5 1 0 1.755180 -0.904331 -0.636101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.095152 0.000000 3 H 1.225132 1.875290 0.000000 4 H 1.219135 1.868312 2.095578 0.000000 5 H 1.099659 1.884997 1.823912 1.809457 0.000000 Stoichiometry BH4(1-) Framework group C1[X(BH4)] Deg. of freedom 9 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 5 0 -0.000488 -0.015418 0.011838 2 1 0 -0.000824 -1.038332 0.402997 3 1 0 -1.059269 0.157782 -0.579713 4 1 0 1.035995 0.139507 -0.611051 5 1 0 0.026537 0.818134 0.728574 --------------------------------------------------------------------- Rotational constants (GHZ): 156.8149822 139.2961777 125.6806526 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.8333273897 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 35 RedAO= T EigKep= 9.66D-03 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\B_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.698061 0.188605 -0.148827 -0.674529 Ang= 91.46 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1084319. 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) = -27.2277630544 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.9971 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 5 -0.012398893 0.002289144 0.063187611 2 1 0.062226033 -0.000236815 -0.042350402 3 1 0.001903792 0.001645435 0.014641135 4 1 0.002171985 -0.003217748 0.016508552 5 1 -0.053902917 -0.000480017 -0.051986896 ------------------------------------------------------------------- Cartesian Forces: Max 0.063187611 RMS 0.032592463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074799781 RMS 0.025652107 Search for a local minimum. Step number 8 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.37D-03 DEPred=-5.56D-02 R= 1.51D-01 Trust test= 1.51D-01 RLast= 1.06D+00 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.21632 R2 -0.04099 0.24998 R3 -0.03995 -0.01211 0.24952 R4 0.02433 0.00195 0.00265 0.05444 R5 0.02533 0.00227 0.00302 0.01295 0.05527 A1 -0.01410 0.00219 0.00253 -0.00799 -0.00654 A2 -0.01483 0.00162 0.00196 -0.00807 -0.00665 A3 -0.02348 -0.00551 -0.00516 0.00570 0.00516 A4 0.03448 0.00962 0.00975 0.01182 0.01284 A5 0.03486 0.01068 0.01084 0.01150 0.01262 A6 -0.02241 -0.00264 -0.00316 0.00747 0.00864 D1 0.01709 0.01717 0.01744 -0.01364 -0.01281 D2 0.03135 0.00249 0.00289 0.02184 0.02140 D3 -0.01709 -0.01719 -0.01746 0.01377 0.01296 D4 -0.03179 -0.00288 -0.00330 -0.02158 -0.02116 D5 -0.00416 0.00222 0.00201 -0.00065 -0.00057 D6 0.00426 -0.00224 -0.00203 0.00076 0.00066 A1 A2 A3 A4 A5 A1 0.14189 A2 -0.01766 0.14276 A3 -0.03997 -0.03897 0.11408 A4 0.01034 0.01026 -0.01643 0.11215 A5 0.00866 0.00864 -0.02073 -0.04903 0.10953 A6 -0.00880 -0.00817 -0.01880 -0.00642 -0.00749 D1 0.01250 0.01270 -0.02758 0.00006 -0.00002 D2 -0.00234 -0.00236 0.01229 0.00922 0.00954 D3 -0.01263 -0.01283 0.02745 0.00013 0.00020 D4 0.00209 0.00211 -0.01163 -0.00928 -0.00960 D5 -0.00262 -0.00267 0.00322 0.00029 0.00041 D6 0.00258 0.00263 -0.00294 -0.00035 -0.00046 A6 D1 D2 D3 D4 A6 0.13127 D1 0.00385 0.02541 D2 -0.00500 -0.00772 0.02685 D3 -0.00401 -0.02323 0.00778 0.02565 D4 0.00494 0.00730 -0.02426 -0.00736 0.02629 D5 0.00187 0.00045 -0.00107 -0.00044 0.00107 D6 -0.00179 -0.00059 0.00108 0.00058 -0.00108 D5 D6 D5 0.00235 D6 -0.00007 0.00240 ITU= 0 1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00616 0.02220 0.03850 0.08907 0.10502 Eigenvalues --- 0.13033 0.17988 0.21299 0.28429 RFO step: Lambda=-2.09978101D-02 EMin= 6.15652388D-03 Quartic linear search produced a step of -0.38930. Iteration 1 RMS(Cart)= 0.08350436 RMS(Int)= 0.05351863 Iteration 2 RMS(Cart)= 0.03399914 RMS(Int)= 0.02108752 Iteration 3 RMS(Cart)= 0.00020743 RMS(Int)= 0.02108583 Iteration 4 RMS(Cart)= 0.00000273 RMS(Int)= 0.02108583 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.02108583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06954 0.07480 0.12678 0.04977 0.17655 2.24609 R2 2.31516 -0.01468 0.02110 -0.05468 -0.04718 2.26799 R3 2.30383 -0.01275 0.02311 -0.05242 -0.04351 2.26032 R4 3.44669 0.03762 0.07059 0.27880 0.35750 3.80419 R5 3.41938 0.03874 0.06094 0.30324 0.37264 3.79201 A1 1.87994 0.00864 0.08721 -0.13935 -0.01230 1.86764 A2 1.87701 0.00900 0.08921 -0.13675 -0.00779 1.86922 A3 2.06017 0.00353 0.00120 -0.07406 -0.04037 2.01980 A4 0.62725 0.02247 0.08457 0.00104 0.06441 0.69166 A5 0.63529 0.02246 0.08790 -0.00618 0.06001 0.69530 A6 1.22949 -0.02259 -0.01236 -0.18380 -0.17122 1.05827 D1 2.19879 -0.00520 -0.18415 0.15261 -0.01168 2.18711 D2 -1.95662 0.01645 0.15249 -0.19766 -0.05809 -2.01471 D3 -2.18989 0.00507 0.18688 -0.16248 0.00437 -2.18552 D4 1.96402 -0.01637 -0.14910 0.18867 0.05315 2.01717 D5 0.62449 -0.00291 0.01988 -0.06270 -0.03440 0.59010 D6 -0.62013 0.00308 -0.01791 0.05573 0.03069 -0.58943 Item Value Threshold Converged? Maximum Force 0.074800 0.000450 NO RMS Force 0.025652 0.000300 NO Maximum Displacement 0.314252 0.001800 NO RMS Displacement 0.112822 0.001200 NO Predicted change in Energy=-2.884673D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 2.676689 -0.888566 0.010040 2 1 0 3.729291 -0.891050 -0.541993 3 1 0 2.609368 0.135098 0.632921 4 1 0 2.615582 -1.893890 0.655229 5 1 0 1.588884 -0.904315 -0.756602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.188577 0.000000 3 H 1.200167 1.920320 0.000000 4 H 1.196110 1.918170 2.029120 0.000000 5 H 1.330905 2.151179 2.013092 2.006648 0.000000 Stoichiometry BH4(1-) Framework group C1[X(BH4)] Deg. of freedom 9 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 5 0 -0.019008 -0.000510 -0.000789 2 1 0 -0.895142 -0.027092 0.801956 3 1 0 -0.139977 1.021187 -0.618772 4 1 0 -0.098464 -1.007380 -0.641552 5 1 0 1.228622 0.015833 0.462311 --------------------------------------------------------------------- Rotational constants (GHZ): 135.1644231 125.5359591 113.9204372 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.2156122420 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 35 RedAO= T EigKep= 1.27D-02 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\B_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.706541 0.135736 -0.130158 0.682228 Ang= 90.09 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1084319. 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) = -27.2432035002 A.U. after 10 cycles NFock= 10 Conv=0.84D-09 -V/T= 2.0072 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 5 -0.034279450 0.000863262 -0.017450643 2 1 0.013397912 -0.000186651 -0.018126601 3 1 -0.001645959 0.009283814 0.014011914 4 1 -0.001464072 -0.010361038 0.015314757 5 1 0.023991568 0.000400614 0.006250573 ------------------------------------------------------------------- Cartesian Forces: Max 0.034279450 RMS 0.014680049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020284427 RMS 0.012832670 Search for a local minimum. Step number 9 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.54D-02 DEPred=-2.88D-02 R= 5.35D-01 TightC=F SS= 1.41D+00 RLast= 5.91D-01 DXNew= 2.4000D+00 1.7731D+00 Trust test= 5.35D-01 RLast= 5.91D-01 DXMaxT set to 1.77D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15246 R2 -0.04644 0.26411 R3 -0.04780 0.00232 0.26417 R4 0.02480 -0.01630 -0.01620 0.07734 R5 0.02449 -0.01587 -0.01578 0.03560 0.07763 A1 -0.00182 -0.00194 -0.00130 -0.00161 0.00002 A2 -0.00296 -0.00254 -0.00192 -0.00169 -0.00010 A3 0.00509 -0.02066 -0.01983 0.02753 0.02731 A4 0.03893 -0.00609 -0.00634 0.03194 0.03282 A5 0.04079 -0.00544 -0.00563 0.03228 0.03328 A6 -0.01583 0.00682 0.00686 -0.00373 -0.00229 D1 0.03465 0.01149 0.01218 -0.00478 -0.00370 D2 0.02128 -0.00492 -0.00511 0.03011 0.02937 D3 -0.03518 -0.01128 -0.01198 0.00457 0.00349 D4 -0.02196 0.00462 0.00480 -0.03000 -0.02928 D5 -0.01224 0.00837 0.00809 -0.00916 -0.00915 D6 0.01205 -0.00825 -0.00797 0.00906 0.00903 A1 A2 A3 A4 A5 A1 0.14136 A2 -0.01811 0.14238 A3 -0.03923 -0.03806 0.12249 A4 0.01518 0.01512 0.00097 0.12957 A5 0.01340 0.01342 -0.00335 -0.03112 0.12791 A6 -0.01322 -0.01255 -0.03247 -0.01669 -0.01824 D1 0.01166 0.01197 -0.02679 0.00674 0.00652 D2 0.00192 0.00183 0.02468 0.01713 0.01793 D3 -0.01180 -0.01211 0.02657 -0.00683 -0.00661 D4 -0.00216 -0.00208 -0.02405 -0.01731 -0.01810 D5 -0.00349 -0.00359 -0.00141 -0.00668 -0.00663 D6 0.00344 0.00354 0.00162 0.00647 0.00641 A6 D1 D2 D3 D4 A6 0.13602 D1 -0.00234 0.02411 D2 -0.00795 -0.00173 0.02819 D3 0.00240 -0.02192 0.00158 0.02433 D4 0.00799 0.00133 -0.02570 -0.00117 0.02782 D5 0.00687 -0.00070 -0.00541 0.00077 0.00543 D6 -0.00666 0.00054 0.00530 -0.00062 -0.00532 D5 D6 D5 0.00453 D6 -0.00221 0.00450 ITU= 1 0 1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00561 0.02612 0.04168 0.08568 0.12675 Eigenvalues --- 0.13209 0.17997 0.21646 0.33897 RFO step: Lambda=-3.08085836D-02 EMin= 5.61045644D-03 Quartic linear search produced a step of -0.21103. Iteration 1 RMS(Cart)= 0.15698440 RMS(Int)= 0.08080355 Iteration 2 RMS(Cart)= 0.07703510 RMS(Int)= 0.00599762 Iteration 3 RMS(Cart)= 0.00360009 RMS(Int)= 0.00439812 Iteration 4 RMS(Cart)= 0.00000851 RMS(Int)= 0.00439811 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00439811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24609 0.02028 -0.03726 0.47294 0.43569 2.68177 R2 2.26799 0.01902 0.00996 0.13741 0.15127 2.41926 R3 2.26032 0.02021 0.00918 0.14609 0.15903 2.41935 R4 3.80419 -0.01002 -0.07544 0.03410 -0.04395 3.76024 R5 3.79201 -0.00947 -0.07864 0.04314 -0.03782 3.75420 A1 1.86764 0.00553 0.00259 0.15559 0.15844 2.02608 A2 1.86922 0.00556 0.00164 0.15950 0.16153 2.03075 A3 2.01980 -0.01830 0.00852 -0.12016 -0.11666 1.90314 A4 0.69166 -0.01601 -0.01359 -0.12554 -0.13657 0.55508 A5 0.69530 -0.01615 -0.01266 -0.12843 -0.13806 0.55724 A6 1.05827 0.00641 0.03613 0.01719 0.04564 1.10391 D1 2.18711 -0.00907 0.00246 -0.38822 -0.38549 1.80162 D2 -2.01471 -0.00935 0.01226 -0.14736 -0.13203 -2.14673 D3 -2.18552 0.00921 -0.00092 0.38528 0.38435 -1.80116 D4 2.01717 0.00952 -0.01122 0.14657 0.13243 2.14959 D5 0.59010 0.00817 0.00726 0.02103 0.01901 0.60911 D6 -0.58943 -0.00780 -0.00648 -0.01986 -0.01724 -0.60667 Item Value Threshold Converged? Maximum Force 0.020284 0.000450 NO RMS Force 0.012833 0.000300 NO Maximum Displacement 0.615124 0.001800 NO RMS Displacement 0.231047 0.001200 NO Predicted change in Energy=-2.768232D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 2.626695 -0.887971 0.057478 2 1 0 3.702947 -0.893534 -0.867503 3 1 0 2.509618 0.163330 0.778594 4 1 0 2.513999 -1.921576 0.804497 5 1 0 1.866555 -0.902971 -0.773471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.419133 0.000000 3 H 1.280215 2.291426 0.000000 4 H 1.280264 2.294788 2.085072 0.000000 5 H 1.126284 1.838823 1.989833 1.986636 0.000000 Stoichiometry BH4(1-) Framework group C1[X(BH4)] Deg. of freedom 9 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 5 0 0.032986 0.000148 -0.005152 2 1 0 -1.266010 0.001836 -0.576594 3 1 0 0.739514 1.047884 -0.210137 4 1 0 0.749995 -1.037095 -0.226740 5 1 0 -0.388432 -0.013365 1.039232 --------------------------------------------------------------------- Rotational constants (GHZ): 136.1883842 114.4712351 99.3734051 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.8825000143 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 35 RedAO= T EigKep= 1.41D-02 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\B_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.771221 -0.006405 0.636406 0.012822 Ang= -79.07 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1084319. 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) = -27.2287206225 A.U. after 10 cycles NFock= 10 Conv=0.98D-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 5 0.048242500 0.000450532 0.013111883 2 1 -0.015104086 0.000222373 0.037554442 3 1 0.007279499 -0.010954488 -0.010890060 4 1 0.007573198 0.010692419 -0.011078596 5 1 -0.047991111 -0.000410836 -0.028697669 ------------------------------------------------------------------- Cartesian Forces: Max 0.048242500 RMS 0.022877727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035933333 RMS 0.022588725 Search for a local minimum. Step number 10 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 DE= 1.45D-02 DEPred=-2.77D-02 R=-5.23D-01 Trust test=-5.23D-01 RLast= 8.23D-01 DXMaxT set to 8.87D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.18421 R2 -0.02200 0.26630 R3 -0.02298 0.00361 0.26448 R4 0.00889 -0.01237 -0.01130 0.06957 R5 0.00884 -0.01166 -0.01058 0.02762 0.06944 A1 0.00648 -0.00404 -0.00392 0.00250 0.00424 A2 0.00568 -0.00396 -0.00383 0.00184 0.00355 A3 -0.01573 -0.01706 -0.01508 0.01886 0.01837 A4 0.01565 -0.01919 -0.01938 0.03891 0.03958 A5 0.01720 -0.01972 -0.01991 0.04033 0.04111 A6 -0.00779 0.00256 0.00194 0.00241 0.00397 D1 0.01616 -0.01268 -0.01292 0.01415 0.01514 D2 0.00937 -0.00648 -0.00627 0.02868 0.02780 D3 -0.01664 0.01296 0.01320 -0.01443 -0.01540 D4 -0.00976 0.00671 0.00651 -0.02901 -0.02815 D5 -0.00248 0.01575 0.01557 -0.01392 -0.01383 D6 0.00258 -0.01552 -0.01535 0.01378 0.01367 A1 A2 A3 A4 A5 A1 0.13919 A2 -0.01998 0.14081 A3 -0.03464 -0.03418 0.11297 A4 0.01156 0.01113 0.01054 0.14525 A5 0.00922 0.00889 0.00754 -0.01494 0.14454 A6 -0.01645 -0.01544 -0.02540 -0.01956 -0.02178 D1 0.00175 0.00212 -0.00294 0.02318 0.02257 D2 0.00269 0.00229 0.02351 0.02366 0.02501 D3 -0.00185 -0.00222 0.00263 -0.02332 -0.02271 D4 -0.00270 -0.00231 -0.02343 -0.02414 -0.02547 D5 -0.00100 -0.00100 -0.00765 -0.01381 -0.01386 D6 0.00098 0.00098 0.00781 0.01340 0.01344 A6 D1 D2 D3 D4 A6 0.13149 D1 -0.01327 0.02894 D2 -0.00619 0.00975 0.02918 D3 0.01337 -0.02677 -0.00994 0.02920 D4 0.00649 -0.01014 -0.02694 0.01034 0.02930 D5 0.00926 -0.00646 -0.00901 0.00655 0.00912 D6 -0.00905 0.00607 0.00884 -0.00616 -0.00895 D5 D6 D5 0.00753 D6 -0.00512 0.00732 ITU= -1 1 0 1 0 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65222. Iteration 1 RMS(Cart)= 0.13467671 RMS(Int)= 0.03431277 Iteration 2 RMS(Cart)= 0.02529342 RMS(Int)= 0.00094659 Iteration 3 RMS(Cart)= 0.00054461 RMS(Int)= 0.00080933 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00080933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68177 -0.03593 -0.28416 0.00000 -0.28416 2.39761 R2 2.41926 -0.03159 -0.09866 0.00000 -0.09921 2.32005 R3 2.41935 -0.03159 -0.10372 0.00000 -0.10423 2.31512 R4 3.76024 0.02528 0.02867 0.00000 0.02902 3.78926 R5 3.75420 0.02542 0.02466 0.00000 0.02496 3.77915 A1 2.02608 -0.01291 -0.10333 0.00000 -0.10318 1.92290 A2 2.03075 -0.01329 -0.10535 0.00000 -0.10523 1.92552 A3 1.90314 0.02723 0.07609 0.00000 0.07741 1.98055 A4 0.55508 0.02734 0.08907 0.00000 0.08894 0.64403 A5 0.55724 0.02732 0.09004 0.00000 0.08983 0.64707 A6 1.10391 -0.01244 -0.02977 0.00000 -0.02865 1.07526 D1 1.80162 0.01929 0.25143 0.00000 0.25146 2.05308 D2 -2.14673 0.01509 0.08611 0.00000 0.08544 -2.06129 D3 -1.80116 -0.01924 -0.25068 0.00000 -0.25078 -2.05194 D4 2.14959 -0.01530 -0.08637 0.00000 -0.08574 2.06385 D5 0.60911 -0.00918 -0.01240 0.00000 -0.01060 0.59851 D6 -0.60667 0.00896 0.01124 0.00000 0.00946 -0.59721 Item Value Threshold Converged? Maximum Force 0.035933 0.000450 NO RMS Force 0.022589 0.000300 NO Maximum Displacement 0.395953 0.001800 NO RMS Displacement 0.152370 0.001200 NO Predicted change in Energy=-5.571325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 2.656412 -0.888333 0.028616 2 1 0 3.723340 -0.891923 -0.657974 3 1 0 2.578960 0.146125 0.685265 4 1 0 2.584713 -1.904726 0.708830 5 1 0 1.676389 -0.903865 -0.765142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.268761 0.000000 3 H 1.227717 2.047300 0.000000 4 H 1.225107 2.047045 2.050994 0.000000 5 H 1.261245 2.049790 2.005192 1.999842 0.000000 Stoichiometry BH4(1-) Framework group C1[X(BH4)] Deg. of freedom 9 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 5 0 -0.000568 0.000592 -0.017360 2 1 0 -1.238755 -0.134960 0.224035 3 1 0 0.208190 1.078544 -0.566656 4 1 0 0.416690 -0.959996 -0.653011 5 1 0 0.616715 0.013454 1.082430 --------------------------------------------------------------------- Rotational constants (GHZ): 123.0503990 122.1934620 118.4051735 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.0597603761 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 35 RedAO= T EigKep= 1.33D-02 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\B_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.949463 -0.033472 0.310624 -0.030196 Ang= -36.59 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.929707 0.003471 -0.364189 -0.054774 Ang= 43.22 deg. Keep R1 ints in memory in canonical form, NReq=1084319. 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) = -27.2489977370 A.U. after 9 cycles NFock= 9 Conv=0.42D-09 -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 5 -0.001545317 0.000420604 -0.018922185 2 1 -0.007371595 -0.000033655 0.006260587 3 1 0.001710436 0.000950179 0.004663873 4 1 0.001935858 -0.001601314 0.005325365 5 1 0.005270618 0.000264186 0.002672361 ------------------------------------------------------------------- Cartesian Forces: Max 0.018922185 RMS 0.006051956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009586753 RMS 0.004163157 Search for a local minimum. Step number 11 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.22578 R2 -0.01471 0.25818 R3 -0.01487 -0.00440 0.25659 R4 0.01099 -0.00305 -0.00191 0.06115 R5 0.01097 -0.00242 -0.00128 0.01929 0.06120 A1 0.01021 -0.00646 -0.00628 0.00562 0.00733 A2 0.00961 -0.00637 -0.00617 0.00499 0.00667 A3 -0.01804 -0.00765 -0.00567 0.00939 0.00900 A4 0.01402 -0.00979 -0.00997 0.02961 0.03037 A5 0.01557 -0.01027 -0.01046 0.03097 0.03185 A6 -0.00412 -0.00024 -0.00080 0.00588 0.00740 D1 0.00646 -0.01077 -0.01119 0.01023 0.01124 D2 0.01098 0.00005 0.00032 0.02281 0.02199 D3 -0.00686 0.01107 0.01149 -0.01050 -0.01150 D4 -0.01122 0.00016 -0.00009 -0.02309 -0.02229 D5 0.00253 0.01413 0.01405 -0.01129 -0.01122 D6 -0.00214 -0.01390 -0.01382 0.01122 0.01113 A1 A2 A3 A4 A5 A1 0.13852 A2 -0.02064 0.14016 A3 -0.03164 -0.03116 0.10284 A4 0.01458 0.01417 0.00051 0.13532 A5 0.01225 0.01195 -0.00254 -0.02492 0.13451 A6 -0.01725 -0.01623 -0.02201 -0.01615 -0.01836 D1 0.00206 0.00239 -0.00617 0.01984 0.01921 D2 0.00488 0.00450 0.01689 0.01715 0.01847 D3 -0.00215 -0.00249 0.00586 -0.01998 -0.01936 D4 -0.00489 -0.00452 -0.01677 -0.01759 -0.01888 D5 -0.00137 -0.00135 -0.00533 -0.01143 -0.01147 D6 0.00135 0.00134 0.00552 0.01107 0.01110 A6 D1 D2 D3 D4 A6 0.13055 D1 -0.01280 0.02982 D2 -0.00375 0.00697 0.02508 D3 0.01291 -0.02766 -0.00716 0.03011 D4 0.00405 -0.00738 -0.02280 0.00758 0.02513 D5 0.00879 -0.00667 -0.00716 0.00678 0.00728 D6 -0.00857 0.00623 0.00704 -0.00633 -0.00715 D5 D6 D5 0.00748 D6 -0.00505 0.00723 ITU= 0 -1 1 0 1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01705 0.03982 0.05176 0.08865 0.12746 Eigenvalues --- 0.17005 0.21238 0.21398 0.27805 RFO step: Lambda=-2.10868469D-03 EMin= 1.70549068D-02 Quartic linear search produced a step of -0.01022. Iteration 1 RMS(Cart)= 0.03450522 RMS(Int)= 0.00255248 Iteration 2 RMS(Cart)= 0.00156311 RMS(Int)= 0.00183205 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00183204 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00183204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39761 -0.00959 -0.00155 -0.03952 -0.04106 2.35655 R2 2.32005 0.00428 -0.00053 0.01465 0.01448 2.33453 R3 2.31512 0.00486 -0.00056 0.01771 0.01761 2.33273 R4 3.78926 -0.00259 0.00015 0.04393 0.04388 3.83314 R5 3.77915 -0.00214 0.00013 0.05135 0.05119 3.83034 A1 1.92290 -0.00027 -0.00056 -0.02138 -0.02518 1.89771 A2 1.92552 -0.00042 -0.00058 -0.02221 -0.02604 1.89947 A3 1.98055 -0.00674 0.00040 -0.08769 -0.08996 1.89059 A4 0.64403 -0.00518 0.00049 -0.04331 -0.04314 0.60089 A5 0.64707 -0.00528 0.00049 -0.04567 -0.04542 0.60165 A6 1.07526 0.00046 -0.00017 -0.04098 -0.04254 1.03272 D1 2.05308 0.00149 0.00137 0.04264 0.04214 2.09522 D2 -2.06129 -0.00426 0.00048 -0.06815 -0.06507 -2.12636 D3 -2.05194 -0.00140 -0.00137 -0.04426 -0.04378 -2.09573 D4 2.06385 0.00429 -0.00048 0.06632 0.06312 2.12697 D5 0.59851 0.00209 -0.00009 0.01221 0.01045 0.60896 D6 -0.59721 -0.00197 0.00008 -0.01314 -0.01151 -0.60872 Item Value Threshold Converged? Maximum Force 0.009587 0.000450 NO RMS Force 0.004163 0.000300 NO Maximum Displacement 0.060446 0.001800 NO RMS Displacement 0.035521 0.001200 NO Predicted change in Energy=-1.075085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 2.630641 -0.888902 -0.003370 2 1 0 3.699409 -0.892028 -0.645874 3 1 0 2.597547 0.121519 0.706640 4 1 0 2.604510 -1.880514 0.731360 5 1 0 1.687708 -0.902798 -0.789162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.247030 0.000000 3 H 1.235379 2.017590 0.000000 4 H 1.234425 2.018088 2.002197 0.000000 5 H 1.227511 2.016826 2.028412 2.026929 0.000000 Stoichiometry BH4(1-) Framework group C1[X(BH4)] Deg. of freedom 9 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 5 0 -0.003626 -0.006699 0.000364 2 1 0 -0.358047 1.186726 -0.071809 3 1 0 0.706623 -0.149790 1.000979 4 1 0 0.669952 -0.283302 -0.996425 5 1 0 -1.000397 -0.720140 0.065436 --------------------------------------------------------------------- Rotational constants (GHZ): 124.2990543 122.8599712 122.0900132 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.1355485842 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 35 RedAO= T EigKep= 1.29D-02 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\B_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.538666 -0.519366 0.442106 0.494612 Ang=-114.81 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1084319. 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) = -27.2497631171 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0089 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 5 0.007959186 0.000317442 0.000687693 2 1 -0.001855265 -0.000059352 0.000821078 3 1 -0.001305321 0.002030104 -0.000159866 4 1 -0.001187977 -0.002303599 0.000081679 5 1 -0.003610622 0.000015404 -0.001430584 ------------------------------------------------------------------- Cartesian Forces: Max 0.007959186 RMS 0.002525875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003681894 RMS 0.001722757 Search for a local minimum. Step number 12 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 12 DE= -7.65D-04 DEPred=-1.08D-03 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 1.4910D+00 5.5352D-01 Trust test= 7.12D-01 RLast= 1.85D-01 DXMaxT set to 8.87D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.19934 R2 -0.00927 0.24361 R3 -0.00881 -0.02099 0.23776 R4 0.00657 -0.00038 0.00162 0.06464 R5 0.00685 -0.00036 0.00157 0.02291 0.06492 A1 0.00834 -0.00561 -0.00548 0.00423 0.00594 A2 0.00732 -0.00497 -0.00477 0.00324 0.00495 A3 -0.02295 0.00205 0.00590 0.01393 0.01384 A4 0.01376 -0.01034 -0.00977 0.03811 0.03879 A5 0.01534 -0.01095 -0.01040 0.03962 0.04041 A6 -0.00510 -0.00009 -0.00076 0.00496 0.00647 D1 0.00932 -0.00785 -0.00786 0.00958 0.01073 D2 0.00872 0.00119 0.00216 0.02847 0.02764 D3 -0.00966 0.00795 0.00794 -0.00974 -0.01090 D4 -0.00910 -0.00089 -0.00184 -0.02886 -0.02805 D5 0.00000 0.01393 0.01356 -0.01448 -0.01436 D6 0.00012 -0.01351 -0.01313 0.01416 0.01404 A1 A2 A3 A4 A5 A1 0.13878 A2 -0.02037 0.14042 A3 -0.03306 -0.03330 0.10864 A4 0.01309 0.01226 0.01494 0.15244 A5 0.01075 0.01003 0.01220 -0.00755 0.15213 A6 -0.01699 -0.01594 -0.02263 -0.01721 -0.01943 D1 0.00209 0.00238 -0.00969 0.01826 0.01763 D2 0.00376 0.00301 0.02683 0.02994 0.03146 D3 -0.00219 -0.00248 0.00961 -0.01828 -0.01765 D4 -0.00377 -0.00303 -0.02691 -0.03054 -0.03204 D5 -0.00116 -0.00100 -0.01065 -0.01762 -0.01775 D6 0.00114 0.00099 0.01037 0.01687 0.01700 A6 D1 D2 D3 D4 A6 0.13078 D1 -0.01275 0.02892 D2 -0.00446 0.00559 0.03450 D3 0.01285 -0.02673 -0.00567 0.02915 D4 0.00476 -0.00599 -0.03236 0.00607 0.03482 D5 0.00892 -0.00545 -0.01202 0.00551 0.01218 D6 -0.00869 0.00505 0.01157 -0.00510 -0.01174 D5 D6 D5 0.00949 D6 -0.00694 0.00900 ITU= 1 0 -1 1 0 1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01892 0.03734 0.05707 0.08931 0.11933 Eigenvalues --- 0.18949 0.20552 0.20648 0.27309 RFO step: Lambda=-1.35517685D-04 EMin= 1.89224504D-02 Quartic linear search produced a step of -0.22194. Iteration 1 RMS(Cart)= 0.01108691 RMS(Int)= 0.00029286 Iteration 2 RMS(Cart)= 0.00013035 RMS(Int)= 0.00025729 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35655 -0.00201 0.00911 -0.02043 -0.01132 2.34523 R2 2.33453 0.00025 -0.00321 0.00597 0.00272 2.33725 R3 2.33273 0.00045 -0.00391 0.00746 0.00350 2.33622 R4 3.83314 0.00191 -0.00974 -0.00341 -0.01313 3.82002 R5 3.83034 0.00205 -0.01136 -0.00101 -0.01233 3.81801 A1 1.89771 0.00041 0.00559 0.00350 0.00961 1.90732 A2 1.89947 0.00029 0.00578 0.00227 0.00856 1.90803 A3 1.89059 0.00368 0.01997 0.00258 0.02284 1.91343 A4 0.60089 0.00222 0.00957 0.00426 0.01392 0.61481 A5 0.60165 0.00220 0.01008 0.00359 0.01375 0.61540 A6 1.03272 0.00109 0.00944 0.00498 0.01467 1.04739 D1 2.09522 -0.00009 -0.00935 0.00795 -0.00113 2.09409 D2 -2.12636 0.00256 0.01444 0.01405 0.02815 -2.09821 D3 -2.09573 0.00017 0.00972 -0.00770 0.00173 -2.09399 D4 2.12697 -0.00255 -0.01401 -0.01460 -0.02824 2.09874 D5 0.60896 -0.00044 -0.00232 0.00583 0.00364 0.61259 D6 -0.60872 0.00047 0.00255 -0.00606 -0.00360 -0.61232 Item Value Threshold Converged? Maximum Force 0.003682 0.000450 NO RMS Force 0.001723 0.000300 NO Maximum Displacement 0.021654 0.001800 NO RMS Displacement 0.011074 0.001200 NO Predicted change in Energy=-1.475152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 2.642099 -0.888606 0.000875 2 1 0 3.702430 -0.892258 -0.644004 3 1 0 2.592404 0.130893 0.699352 4 1 0 2.599873 -1.890207 0.724334 5 1 0 1.683008 -0.902544 -0.780962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.241041 0.000000 3 H 1.236818 2.020792 0.000000 4 H 1.236276 2.020861 2.021268 0.000000 5 H 1.237465 2.024086 2.021466 2.020404 0.000000 Stoichiometry BH4(1-) Framework group C1[X(BH4)] Deg. of freedom 9 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 5 0 -0.000969 -0.000249 -0.000595 2 1 0 0.974652 0.305780 0.702749 3 1 0 0.215000 -1.088447 -0.547315 4 1 0 -0.173689 0.870061 -0.861470 5 1 0 -1.011117 -0.086147 0.709011 --------------------------------------------------------------------- Rotational constants (GHZ): 122.8789797 122.6967961 122.5646653 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.1202789994 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 35 RedAO= T EigKep= 1.30D-02 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\B_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.643785 -0.504764 -0.411578 0.401693 Ang= -99.85 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1084319. 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) = -27.2499182426 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0091 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 5 0.001324818 0.000124918 -0.001012843 2 1 -0.000459446 -0.000023801 0.000079417 3 1 -0.000210474 0.000676392 0.000612436 4 1 -0.000149984 -0.000809657 0.000752083 5 1 -0.000504914 0.000032148 -0.000431093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001324818 RMS 0.000609750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000678163 RMS 0.000321489 Search for a local minimum. Step number 13 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 9 11 12 13 DE= -1.55D-04 DEPred=-1.48D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.81D-02 DXNew= 1.4910D+00 1.7435D-01 Trust test= 1.05D+00 RLast= 5.81D-02 DXMaxT set to 8.87D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.19198 R2 0.00739 0.24699 R3 0.01132 -0.01822 0.23960 R4 0.01169 -0.00763 -0.00720 0.06170 R5 0.01225 -0.00761 -0.00730 0.01983 0.06173 A1 0.01105 -0.00631 -0.00649 0.00248 0.00421 A2 0.00852 -0.00504 -0.00494 0.00224 0.00398 A3 -0.02590 -0.01021 -0.00842 0.01382 0.01384 A4 0.02355 -0.01947 -0.02111 0.03330 0.03377 A5 0.02346 -0.01917 -0.02059 0.03569 0.03633 A6 -0.01082 0.00160 0.00141 0.00748 0.00934 D1 0.00653 -0.01159 -0.01203 0.01043 0.01148 D2 0.01391 -0.00598 -0.00667 0.02553 0.02469 D3 -0.00737 0.01191 0.01238 -0.01034 -0.01136 D4 -0.01445 0.00633 0.00705 -0.02585 -0.02503 D5 -0.00309 0.01759 0.01801 -0.01297 -0.01271 D6 0.00248 -0.01695 -0.01729 0.01297 0.01274 A1 A2 A3 A4 A5 A1 0.13750 A2 -0.02142 0.13950 A3 -0.03622 -0.03556 0.11815 A4 0.01120 0.01143 0.01360 0.14472 A5 0.00928 0.00949 0.01230 -0.01404 0.14673 A6 -0.01703 -0.01615 -0.01646 -0.01355 -0.01559 D1 0.00200 0.00236 -0.00673 0.01868 0.01798 D2 0.00178 0.00186 0.02818 0.02523 0.02792 D3 -0.00200 -0.00238 0.00729 -0.01836 -0.01767 D4 -0.00180 -0.00189 -0.02815 -0.02573 -0.02840 D5 -0.00056 -0.00075 -0.00992 -0.01506 -0.01552 D6 0.00060 0.00076 0.01023 0.01478 0.01520 A6 D1 D2 D3 D4 A6 0.13389 D1 -0.01287 0.03043 D2 -0.00023 0.00612 0.03232 D3 0.01325 -0.02829 -0.00577 0.03076 D4 0.00056 -0.00651 -0.03009 0.00617 0.03247 D5 0.00849 -0.00595 -0.01018 0.00595 0.01033 D6 -0.00813 0.00557 0.01017 -0.00557 -0.01031 D5 D6 D5 0.00883 D6 -0.00640 0.00857 ITU= 1 1 0 -1 1 0 1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02023 0.03779 0.05848 0.08408 0.12138 Eigenvalues --- 0.16633 0.20616 0.20798 0.29265 RFO step: Lambda=-1.08154279D-05 EMin= 2.02257912D-02 Quartic linear search produced a step of 0.10701. Iteration 1 RMS(Cart)= 0.00182536 RMS(Int)= 0.00001819 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00001788 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34523 -0.00043 -0.00121 -0.00272 -0.00393 2.34130 R2 2.33725 0.00057 0.00029 0.00298 0.00328 2.34053 R3 2.33622 0.00068 0.00037 0.00354 0.00392 2.34014 R4 3.82002 0.00039 -0.00140 0.00552 0.00411 3.82413 R5 3.81801 0.00048 -0.00132 0.00708 0.00575 3.82376 A1 1.90732 0.00022 0.00103 0.00176 0.00276 1.91008 A2 1.90803 0.00018 0.00092 0.00138 0.00227 1.91031 A3 1.91343 0.00010 0.00244 -0.00342 -0.00101 1.91242 A4 0.61481 0.00005 0.00149 -0.00074 0.00076 0.61556 A5 0.61540 0.00004 0.00147 -0.00123 0.00025 0.61564 A6 1.04739 0.00022 0.00157 -0.00168 -0.00012 1.04726 D1 2.09409 -0.00010 -0.00012 -0.00169 -0.00183 2.09226 D2 -2.09821 0.00032 0.00301 -0.00100 0.00204 -2.09617 D3 -2.09399 0.00012 0.00019 0.00142 0.00162 -2.09237 D4 2.09874 -0.00032 -0.00302 0.00050 -0.00254 2.09620 D5 0.61259 0.00013 0.00039 0.00089 0.00126 0.61385 D6 -0.61232 -0.00012 -0.00038 -0.00121 -0.00157 -0.61389 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.003149 0.001800 NO RMS Displacement 0.001824 0.001200 NO Predicted change in Energy=-6.863517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 2.643766 -0.888593 0.000792 2 1 0 3.701054 -0.892415 -0.645080 3 1 0 2.591902 0.132003 0.700584 4 1 0 2.599832 -1.891485 0.725907 5 1 0 1.683260 -0.902231 -0.782608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.238961 0.000000 3 H 1.238553 2.022489 0.000000 4 H 1.238351 2.022482 2.023662 0.000000 5 H 1.239545 2.022499 2.023642 2.023448 0.000000 Stoichiometry BH4(1-) Framework group C1[X(BH4)] Deg. of freedom 9 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 5 0 0.000128 0.000327 -0.000353 2 1 0 0.033521 0.012155 1.238101 3 1 0 1.155696 0.040484 -0.444273 4 1 0 -0.634241 0.983780 -0.405211 5 1 0 -0.555614 -1.038056 -0.386853 --------------------------------------------------------------------- Rotational constants (GHZ): 122.5663060 122.5497233 122.4585686 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.1124774359 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 35 RedAO= T EigKep= 1.30D-02 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\B_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.788977 -0.331936 0.314331 -0.410525 Ang= -75.82 deg. Keep R1 ints in memory in canonical form, NReq=1084319. 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) = -27.2499259073 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0092 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 5 -0.000044919 0.000052588 -0.000496257 2 1 0.000188925 -0.000006955 -0.000062707 3 1 -0.000059264 0.000182780 0.000215002 4 1 -0.000049565 -0.000232845 0.000257673 5 1 -0.000035176 0.000004432 0.000086289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496257 RMS 0.000183602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290061 RMS 0.000116539 Search for a local minimum. Step number 14 out of a maximum of 27 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 10 9 11 12 13 14 DE= -7.66D-06 DEPred=-6.86D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 1.4910D+00 3.3765D-02 Trust test= 1.12D+00 RLast= 1.13D-02 DXMaxT set to 8.87D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.21363 R2 0.01180 0.22405 R3 0.01665 -0.04565 0.20685 R4 0.00334 -0.01373 -0.01422 0.06565 R5 0.00246 -0.01465 -0.01547 0.02391 0.06600 A1 0.01151 -0.01607 -0.01810 0.00090 0.00222 A2 0.00886 -0.01279 -0.01420 0.00080 0.00223 A3 -0.03572 -0.00571 -0.00306 0.01824 0.01881 A4 0.02628 -0.02899 -0.03207 0.03260 0.03213 A5 0.02535 -0.02626 -0.02873 0.03515 0.03498 A6 -0.01476 0.00331 0.00287 0.00537 0.00762 D1 0.01445 -0.01283 -0.01353 0.00635 0.00660 D2 0.00754 -0.01042 -0.01184 0.02803 0.02725 D3 -0.01579 0.01353 0.01427 -0.00636 -0.00655 D4 -0.00760 0.01058 0.01198 -0.02871 -0.02798 D5 -0.00677 0.02007 0.02074 -0.01239 -0.01162 D6 0.00627 -0.01934 -0.01997 0.01199 0.01123 A1 A2 A3 A4 A5 A1 0.13354 A2 -0.02461 0.13694 A3 -0.03401 -0.03390 0.11896 A4 0.00759 0.00827 0.01410 0.14406 A5 0.00655 0.00705 0.01212 -0.01465 0.14602 A6 -0.01739 -0.01630 -0.01792 -0.01936 -0.02099 D1 0.00071 0.00124 -0.01070 0.01778 0.01690 D2 0.00048 0.00069 0.03089 0.02396 0.02676 D3 -0.00064 -0.00120 0.01108 -0.01791 -0.01704 D4 -0.00064 -0.00084 -0.03109 -0.02468 -0.02744 D5 0.00033 0.00009 -0.00916 -0.01630 -0.01657 D6 -0.00038 -0.00014 0.00913 0.01549 0.01574 A6 D1 D2 D3 D4 A6 0.13723 D1 -0.01557 0.03229 D2 -0.00200 0.00272 0.03374 D3 0.01618 -0.03044 -0.00249 0.03322 D4 0.00230 -0.00302 -0.03178 0.00279 0.03443 D5 0.01158 -0.00690 -0.00949 0.00716 0.00966 D6 -0.01109 0.00640 0.00915 -0.00666 -0.00931 D5 D6 D5 0.01020 D6 -0.00756 0.00954 ITU= 1 1 1 0 -1 1 0 1 0 0 1 0 1 0 Eigenvalues --- 0.02039 0.03772 0.05674 0.08337 0.12110 Eigenvalues --- 0.14168 0.20741 0.22215 0.29490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-6.01029943D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12848 -0.12848 Iteration 1 RMS(Cart)= 0.00080429 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34130 0.00019 -0.00051 0.00072 0.00022 2.34151 R2 2.34053 0.00024 0.00042 0.00129 0.00171 2.34224 R3 2.34014 0.00029 0.00050 0.00159 0.00209 2.34224 R4 3.82413 0.00001 0.00053 -0.00121 -0.00068 3.82345 R5 3.82376 0.00003 0.00074 -0.00110 -0.00036 3.82340 A1 1.91008 0.00002 0.00036 0.00010 0.00046 1.91054 A2 1.91031 0.00001 0.00029 -0.00005 0.00024 1.91055 A3 1.91242 -0.00007 -0.00013 -0.00061 -0.00074 1.91168 A4 0.61556 -0.00008 0.00010 -0.00006 0.00004 0.61561 A5 0.61564 -0.00008 0.00003 -0.00005 -0.00002 0.61563 A6 1.04726 0.00010 -0.00002 0.00081 0.00079 1.04806 D1 2.09226 0.00007 -0.00023 0.00225 0.00201 2.09427 D2 -2.09617 0.00004 0.00026 0.00187 0.00213 -2.09404 D3 -2.09237 -0.00006 0.00021 -0.00209 -0.00188 -2.09425 D4 2.09620 -0.00004 -0.00033 -0.00181 -0.00213 2.09406 D5 0.61385 0.00008 0.00016 0.00127 0.00143 0.61528 D6 -0.61389 -0.00007 -0.00020 -0.00117 -0.00137 -0.61526 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.001524 0.001800 YES RMS Displacement 0.000804 0.001200 YES Predicted change in Energy=-9.060586D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.239 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.2386 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.2384 -DE/DX = 0.0003 ! ! R4 R(3,5) 2.0236 -DE/DX = 0.0 ! ! R5 R(4,5) 2.0234 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4398 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4525 -DE/DX = 0.0 ! ! A3 A(3,1,4) 109.5737 -DE/DX = -0.0001 ! ! A4 A(1,3,5) 35.2693 -DE/DX = -0.0001 ! ! A5 A(1,4,5) 35.2737 -DE/DX = -0.0001 ! ! A6 A(3,5,4) 60.0038 -DE/DX = 0.0001 ! ! D1 D(2,1,3,5) 119.8777 -DE/DX = 0.0001 ! ! D2 D(4,1,3,5) -120.1018 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -119.8841 -DE/DX = -0.0001 ! ! D4 D(3,1,4,5) 120.1032 -DE/DX = 0.0 ! ! D5 D(1,3,5,4) 35.1711 -DE/DX = 0.0001 ! ! D6 D(1,4,5,3) -35.1732 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 2.643766 -0.888593 0.000792 2 1 0 3.701054 -0.892415 -0.645080 3 1 0 2.591902 0.132003 0.700584 4 1 0 2.599832 -1.891485 0.725907 5 1 0 1.683260 -0.902231 -0.782608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.238961 0.000000 3 H 1.238553 2.022489 0.000000 4 H 1.238351 2.022482 2.023662 0.000000 5 H 1.239545 2.022499 2.023642 2.023448 0.000000 Stoichiometry BH4(1-) Framework group C1[X(BH4)] Deg. of freedom 9 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 5 0 0.000128 0.000327 -0.000353 2 1 0 0.033521 0.012155 1.238101 3 1 0 1.155696 0.040484 -0.444273 4 1 0 -0.634241 0.983780 -0.405211 5 1 0 -0.555614 -1.038056 -0.386853 --------------------------------------------------------------------- Rotational constants (GHZ): 122.5663060 122.5497233 122.4585686 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -6.42104 -0.22591 -0.03201 -0.03181 -0.03163 Alpha virt. eigenvalues -- 0.41613 0.41628 0.41646 0.43620 0.67289 Alpha virt. eigenvalues -- 0.67303 0.67317 0.96296 1.14562 1.14592 Alpha virt. eigenvalues -- 1.14627 1.23985 1.44137 1.44139 1.99034 Alpha virt. eigenvalues -- 1.99082 1.99120 2.31819 2.31832 2.31841 Alpha virt. eigenvalues -- 2.72111 2.72217 2.72277 2.91754 2.91761 Alpha virt. eigenvalues -- 3.14065 3.42545 3.42633 3.42673 3.89109 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -6.42104 -0.22591 -0.03201 -0.03181 -0.03163 1 1 B 1S 0.99302 -0.18598 -0.00001 0.00007 0.00005 2 2S 0.05566 0.28440 0.00000 -0.00008 -0.00008 3 2PX 0.00000 0.00002 -0.28767 -0.15080 0.07302 4 2PY 0.00000 0.00009 0.16722 -0.24758 0.14667 5 2PZ 0.00000 0.00013 -0.01216 0.16353 0.28963 6 3S -0.02621 0.17192 0.00001 -0.00017 -0.00013 7 3PX 0.00000 0.00003 -0.12417 -0.06523 0.03164 8 3PY 0.00001 0.00007 0.07218 -0.10708 0.06355 9 3PZ -0.00001 -0.00009 -0.00525 0.07072 0.12548 10 4XX -0.00909 0.00056 -0.01246 -0.01482 -0.00660 11 4YY -0.00909 0.00054 0.01424 0.00391 -0.01497 12 4ZZ -0.00909 0.00053 -0.00179 0.01094 0.02157 13 4XY 0.00000 -0.00002 -0.01194 0.01402 -0.00822 14 4XZ 0.00000 0.00000 0.01254 0.00719 -0.00177 15 4YZ 0.00000 -0.00001 -0.00689 0.01016 -0.00539 16 2 H 1S -0.00073 0.13883 -0.01553 0.13321 0.24873 17 2S 0.00505 0.14293 -0.02210 0.18968 0.35424 18 3PX 0.00000 -0.00025 -0.00480 -0.00266 0.00097 19 3PY 0.00000 -0.00009 0.00281 -0.00420 0.00237 20 3PZ -0.00015 -0.00920 0.00039 -0.00231 -0.00457 21 3 H 1S -0.00073 0.13888 -0.21939 -0.17617 -0.02639 22 2S 0.00504 0.14290 -0.31220 -0.25078 -0.03763 23 3PX -0.00014 -0.00859 0.00295 0.00371 0.00216 24 3PY -0.00001 -0.00030 0.00307 -0.00393 0.00249 25 3PZ 0.00006 0.00330 -0.00319 0.00035 0.00450 26 4 H 1S -0.00073 0.13894 0.24106 -0.14687 -0.01337 27 2S 0.00504 0.14294 0.34300 -0.20905 -0.01908 28 3PX 0.00008 0.00472 -0.00013 -0.00538 0.00097 29 3PY -0.00012 -0.00731 -0.00447 0.00027 0.00286 30 3PZ 0.00005 0.00301 0.00279 0.00092 0.00470 31 5 H 1S -0.00073 0.13865 -0.00620 0.19008 -0.20905 32 2S 0.00504 0.14277 -0.00884 0.27073 -0.29788 33 3PX 0.00007 0.00412 -0.00492 0.00071 -0.00233 34 3PY 0.00013 0.00770 0.00260 0.00189 -0.00418 35 3PZ 0.00005 0.00287 -0.00028 0.00498 0.00239 6 7 8 9 10 V V V V V Eigenvalues -- 0.41613 0.41628 0.41646 0.43620 0.67289 1 1 B 1S 0.00081 0.00008 -0.00011 -0.19471 0.00001 2 2S -0.00088 -0.00002 0.00013 0.21327 0.00041 3 2PX 0.07492 -0.11084 0.21939 0.00005 -0.86258 4 2PY 0.14724 -0.16370 -0.13269 0.00036 0.56033 5 2PZ 0.19703 0.16419 0.01574 0.00104 -0.08360 6 3S -0.01112 -0.00254 0.00123 3.26801 -0.00070 7 3PX 0.49083 -0.72764 1.44363 0.00054 0.96917 8 3PY 0.96478 -1.07480 -0.87323 0.00326 -0.62946 9 3PZ 1.29173 1.07859 0.10358 0.00795 0.09383 10 4XX 0.00107 0.00482 -0.00353 0.02646 -0.01967 11 4YY 0.00449 -0.00046 0.00426 0.02646 0.02456 12 4ZZ -0.00582 -0.00433 -0.00069 0.02642 -0.00484 13 4XY 0.00320 -0.00357 -0.00362 0.00001 -0.02199 14 4XZ 0.00088 -0.00211 0.00367 0.00000 0.02090 15 4YZ 0.00216 -0.00261 -0.00211 0.00000 -0.01291 16 2 H 1S -0.07814 -0.06198 -0.00790 0.02241 -0.02681 17 2S -1.39479 -1.11471 -0.14317 -1.30130 0.00684 18 3PX 0.00346 -0.00565 0.01082 -0.00009 -0.00084 19 3PY 0.00717 -0.00814 -0.00657 0.00000 0.00066 20 3PZ 0.00136 0.00144 -0.00008 -0.00351 0.00431 21 3 H 1S -0.00147 0.06540 -0.07555 0.02264 -0.20054 22 2S -0.02274 1.17303 -1.36348 -1.29299 0.04994 23 3PX 0.00356 0.00108 0.00325 -0.00328 0.02964 24 3PY 0.00728 -0.00789 -0.00686 -0.00008 0.00168 25 3PZ 0.00980 0.00561 0.00372 0.00129 -0.01184 26 4 H 1S -0.00541 0.04961 0.08658 0.02254 0.24257 27 2S -0.09333 0.88911 1.56002 -1.29531 -0.06047 28 3PX 0.00400 -0.00823 0.00610 0.00182 0.01933 29 3PY 0.00683 -0.00388 0.00086 -0.00277 -0.03083 30 3PZ 0.00993 0.00639 -0.00229 0.00118 0.01285 31 5 H 1S 0.08505 -0.05245 -0.00304 0.02296 -0.01491 32 2S 1.52876 -0.94553 -0.05576 -1.28743 0.00383 33 3PX -0.00042 -0.00293 0.01101 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-0.00966 0.00398 -0.00617 27 2S 0.00877 -0.00657 -0.01374 0.00566 -0.00877 28 3PX -0.00007 -0.00007 -0.00016 -0.00008 -0.00012 29 3PY -0.00022 0.00014 0.00007 -0.00012 0.00004 30 3PZ -0.00005 0.00021 -0.00012 0.00007 -0.00007 31 5 H 1S 0.00773 -0.00468 0.00891 0.00332 0.00620 32 2S 0.01085 -0.00683 0.01270 0.00473 0.00883 33 3PX -0.00006 -0.00006 0.00018 -0.00010 0.00011 34 3PY 0.00022 -0.00014 0.00006 0.00011 0.00005 35 3PZ -0.00004 0.00022 0.00011 0.00006 0.00008 16 17 18 19 20 16 2 H 1S 0.19825 17 2S 0.26712 0.36481 18 3PX -0.00015 -0.00018 0.00006 19 3PY -0.00005 -0.00006 0.00000 0.00006 20 3PZ -0.00545 -0.00676 0.00000 0.00000 0.00022 21 3 H 1S -0.01469 -0.03613 0.00292 0.00010 -0.00167 22 2S -0.03616 -0.06709 0.00419 0.00015 -0.00137 23 3PX -0.00042 0.00035 -0.00004 0.00000 0.00012 24 3PY 0.00001 0.00005 0.00000 0.00006 0.00000 25 3PZ 0.00335 0.00441 0.00004 0.00000 -0.00011 26 4 H 1S -0.01469 -0.03614 -0.00163 0.00250 -0.00157 27 2S -0.03616 -0.06707 -0.00229 0.00356 -0.00123 28 3PX 0.00036 0.00000 0.00003 0.00005 -0.00007 29 3PY -0.00039 0.00024 0.00005 -0.00001 0.00010 30 3PZ 0.00333 0.00441 -0.00002 0.00003 -0.00010 31 5 H 1S -0.01466 -0.03610 -0.00143 -0.00265 -0.00152 32 2S -0.03615 -0.06708 -0.00201 -0.00376 -0.00117 33 3PX 0.00033 0.00002 0.00004 -0.00005 -0.00006 34 3PY 0.00048 -0.00015 -0.00005 -0.00002 -0.00011 35 3PZ 0.00332 0.00441 -0.00002 -0.00003 -0.00010 21 22 23 24 25 21 3 H 1S 0.19831 22 2S 0.26702 0.36445 23 3PX -0.00510 -0.00632 0.00020 24 3PY -0.00017 -0.00022 0.00000 0.00006 25 3PZ 0.00196 0.00242 -0.00005 0.00000 0.00008 26 4 H 1S -0.01473 -0.03615 -0.00211 0.00249 -0.00084 27 2S -0.03614 -0.06698 -0.00206 0.00357 -0.00156 28 3PX 0.00321 0.00406 -0.00012 0.00004 0.00004 29 3PY -0.00032 0.00034 0.00011 -0.00001 0.00001 30 3PZ -0.00096 -0.00169 -0.00001 0.00003 0.00005 31 5 H 1S -0.01470 -0.03611 -0.00191 -0.00266 -0.00080 32 2S -0.03614 -0.06700 -0.00178 -0.00375 -0.00149 33 3PX 0.00318 0.00407 -0.00010 -0.00005 0.00004 34 3PY 0.00055 -0.00005 -0.00012 -0.00002 0.00000 35 3PZ -0.00096 -0.00169 0.00000 -0.00003 0.00005 26 27 28 29 30 26 4 H 1S 0.19833 27 2S 0.26700 0.36434 28 3PX 0.00280 0.00347 0.00010 29 3PY -0.00434 -0.00538 -0.00007 0.00016 30 3PZ 0.00179 0.00221 0.00003 -0.00004 0.00008 31 5 H 1S -0.01471 -0.03612 -0.00114 -0.00307 -0.00081 32 2S -0.03615 -0.06702 -0.00214 -0.00357 -0.00149 33 3PX -0.00137 -0.00240 0.00003 -0.00003 -0.00002 34 3PY 0.00295 0.00336 0.00004 -0.00016 0.00003 35 3PZ -0.00086 -0.00154 -0.00002 -0.00002 0.00005 31 32 33 34 35 31 5 H 1S 0.19819 32 2S 0.26716 0.36503 33 3PX 0.00244 0.00303 0.00009 34 3PY 0.00457 0.00567 0.00006 0.00017 35 3PZ 0.00170 0.00210 0.00002 0.00004 0.00008 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.04134 2 2S 0.00106 0.16797 3 2PX 0.00000 0.00000 0.22166 4 2PY 0.00000 0.00000 0.00000 0.22154 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.22155 6 3S -0.02305 0.08043 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.05971 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05975 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.05983 10 4XX -0.00166 -0.00050 0.00000 0.00000 0.00000 11 4YY -0.00166 -0.00051 0.00000 0.00000 0.00000 12 4ZZ -0.00166 -0.00052 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00127 0.02019 0.00005 0.00001 0.07063 17 2S -0.00436 0.04115 0.00007 0.00001 0.09625 18 3PX 0.00000 0.00000 0.00048 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00048 0.00000 20 3PZ -0.00009 0.00121 0.00000 0.00000 0.00103 21 3 H 1S -0.00127 0.02024 0.06157 0.00007 0.00910 22 2S -0.00437 0.04122 0.08379 0.00010 0.01240 23 3PX -0.00008 0.00106 0.00062 0.00000 0.00034 24 3PY 0.00000 0.00000 0.00000 0.00048 0.00000 25 3PZ -0.00001 0.00016 0.00034 0.00000 0.00021 26 4 H 1S -0.00128 0.02025 0.01856 0.04464 0.00758 27 2S -0.00437 0.04124 0.02525 0.06073 0.01031 28 3PX -0.00002 0.00032 0.00003 0.00051 0.00009 29 3PY -0.00006 0.00077 0.00051 0.00011 0.00021 30 3PZ -0.00001 0.00013 0.00009 0.00021 0.00025 31 5 H 1S -0.00126 0.02016 0.01419 0.04953 0.00688 32 2S -0.00435 0.04112 0.01935 0.06757 0.00939 33 3PX -0.00002 0.00024 0.00010 0.00043 0.00006 34 3PY -0.00006 0.00085 0.00043 0.00022 0.00021 35 3PZ -0.00001 0.00012 0.00006 0.00021 0.00026 6 7 8 9 10 6 3S 0.06049 7 3PX 0.00000 0.04135 8 3PY 0.00000 0.00000 0.04143 9 3PZ 0.00000 0.00000 0.00000 0.04155 10 4XX 0.00043 0.00000 0.00000 0.00000 0.00100 11 4YY 0.00042 0.00000 0.00000 0.00000 -0.00004 12 4ZZ 0.00041 0.00000 0.00000 0.00000 -0.00013 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01544 0.00003 0.00000 0.03723 -0.00057 17 2S 0.03267 0.00005 0.00001 0.07252 -0.00324 18 3PX 0.00000 0.00025 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00025 0.00000 0.00000 20 3PZ 0.00041 0.00000 0.00000 0.00006 -0.00001 21 3 H 1S 0.01551 0.03236 0.00004 0.00480 0.00444 22 2S 0.03283 0.06298 0.00008 0.00934 0.00701 23 3PX 0.00036 0.00001 0.00000 0.00007 0.00007 24 3PY 0.00000 0.00000 0.00025 0.00000 0.00000 25 3PZ 0.00005 0.00007 0.00000 0.00016 0.00000 26 4 H 1S 0.01552 0.00974 0.02346 0.00399 -0.00023 27 2S 0.03284 0.01895 0.04566 0.00777 -0.00075 28 3PX 0.00011 0.00008 0.00010 0.00002 0.00000 29 3PY 0.00026 0.00010 -0.00001 0.00004 -0.00001 30 3PZ 0.00004 0.00002 0.00004 0.00017 -0.00001 31 5 H 1S 0.01545 0.00748 0.02612 0.00364 -0.00040 32 2S 0.03271 0.01458 0.05091 0.00710 -0.00137 33 3PX 0.00008 0.00011 0.00008 0.00001 -0.00001 34 3PY 0.00029 0.00008 -0.00001 0.00004 -0.00001 35 3PZ 0.00004 0.00001 0.00004 0.00018 -0.00001 11 12 13 14 15 11 4YY 0.00105 12 4ZZ -0.00015 0.00134 13 4XY 0.00000 0.00000 0.00081 14 4XZ 0.00000 0.00000 0.00000 0.00042 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00036 16 2 H 1S -0.00057 0.00612 0.00000 0.00001 0.00000 17 2S -0.00325 0.00901 0.00000 0.00001 0.00000 18 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.00004 20 3PZ -0.00001 0.00010 0.00000 0.00000 0.00000 21 3 H 1S -0.00057 -0.00053 0.00001 0.00164 0.00000 22 2S -0.00324 -0.00208 0.00001 0.00082 0.00000 23 3PX 0.00000 -0.00002 0.00000 0.00003 0.00000 24 3PY 0.00000 0.00000 -0.00005 0.00000 0.00001 25 3PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 26 4 H 1S 0.00195 -0.00056 0.00243 0.00041 0.00099 27 2S 0.00363 -0.00229 0.00121 0.00021 0.00049 28 3PX -0.00002 -0.00001 0.00000 0.00000 0.00002 29 3PY 0.00003 -0.00002 0.00001 0.00002 0.00001 30 3PZ -0.00001 -0.00001 0.00002 0.00000 -0.00001 31 5 H 1S 0.00259 -0.00056 0.00207 0.00029 0.00100 32 2S 0.00459 -0.00237 0.00104 0.00014 0.00050 33 3PX -0.00001 0.00000 -0.00001 0.00000 0.00001 34 3PY 0.00004 -0.00002 0.00001 0.00001 0.00001 35 3PZ -0.00001 -0.00001 0.00001 0.00000 -0.00001 16 17 18 19 20 16 2 H 1S 0.19825 17 2S 0.17584 0.36481 18 3PX 0.00000 0.00000 0.00006 19 3PY 0.00000 0.00000 0.00000 0.00006 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 21 3 H 1S -0.00009 -0.00350 0.00001 0.00000 0.00001 22 2S -0.00351 -0.02066 0.00017 0.00000 0.00008 23 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00002 0.00026 0.00000 0.00000 0.00000 26 4 H 1S -0.00009 -0.00350 0.00000 0.00001 0.00001 27 2S -0.00351 -0.02065 0.00005 0.00012 0.00007 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00002 0.00026 0.00000 0.00000 0.00000 31 5 H 1S -0.00009 -0.00350 0.00000 0.00001 0.00001 32 2S -0.00350 -0.02066 0.00004 0.00014 0.00007 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 35 3PZ 0.00002 0.00025 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.19831 22 2S 0.17578 0.36445 23 3PX 0.00000 0.00000 0.00020 24 3PY 0.00000 0.00000 0.00000 0.00006 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 26 4 H 1S -0.00009 -0.00350 0.00001 0.00001 0.00000 27 2S -0.00350 -0.02060 0.00013 0.00012 0.00000 28 3PX 0.00002 0.00026 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 H 1S -0.00009 -0.00349 0.00001 0.00001 0.00000 32 2S -0.00350 -0.02060 0.00011 0.00014 0.00000 33 3PX 0.00002 0.00025 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.19833 27 2S 0.17576 0.36434 28 3PX 0.00000 0.00000 0.00010 29 3PY 0.00000 0.00000 0.00000 0.00016 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 31 5 H 1S -0.00009 -0.00350 0.00000 0.00002 0.00000 32 2S -0.00350 -0.02061 -0.00001 0.00026 0.00000 33 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 34 3PY 0.00002 0.00024 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.19819 32 2S 0.17587 0.36503 33 3PX 0.00000 0.00000 0.00009 34 3PY 0.00000 0.00000 0.00000 0.00017 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 Gross orbital populations: 1 1 1 B 1S 1.99148 2 2S 0.49835 3 2PX 0.50685 4 2PY 0.50660 5 2PZ 0.50657 6 3S 0.31372 7 3PX 0.24796 8 3PY 0.24820 9 3PZ 0.24852 10 4XX 0.00398 11 4YY 0.00426 12 4ZZ 0.00603 13 4XY 0.00758 14 4XZ 0.00395 15 4YZ 0.00335 16 2 H 1S 0.51066 17 2S 0.70982 18 3PX 0.00103 19 3PY 0.00103 20 3PZ 0.00317 21 3 H 1S 0.51077 22 2S 0.70950 23 3PX 0.00290 24 3PY 0.00104 25 3PZ 0.00131 26 4 H 1S 0.51083 27 2S 0.70936 28 3PX 0.00160 29 3PY 0.00239 30 3PZ 0.00126 31 5 H 1S 0.51051 32 2S 0.71018 33 3PX 0.00146 34 3PY 0.00253 35 3PZ 0.00124 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.528155 0.392283 0.392388 0.392436 0.392148 2 H 0.392283 0.915091 -0.027224 -0.027219 -0.027215 3 H 0.392388 -0.027224 0.914653 -0.027150 -0.027150 4 H 0.392436 -0.027219 -0.027150 0.914538 -0.027167 5 H 0.392148 -0.027215 -0.027150 -0.027167 0.915303 Mulliken charges: 1 1 B -0.097409 2 H -0.225715 3 H -0.225517 4 H -0.225438 5 H -0.225921 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 52.9569 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= 0.0030 Z= -0.0012 Tot= 0.0034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9125 YY= -13.9146 ZZ= -13.9149 XY= -0.0022 XZ= -0.0006 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0015 YY= -0.0006 ZZ= -0.0009 XY= -0.0022 XZ= -0.0006 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1387 YYY= 0.1771 ZZZ= -1.7254 XYY= 1.2377 XXY= -0.1297 XXZ= 0.8940 XZZ= -0.0938 YZZ= -0.0319 YYZ= 0.8287 XYZ= -0.0088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.1024 YYYY= -33.1442 ZZZZ= -33.3355 XXXY= 0.0011 XXXZ= 0.3140 YYYX= -0.0162 YYYZ= -0.0324 ZZZX= -0.0238 ZZZY= -0.0124 XXYY= -11.0620 XXZZ= -10.8481 YYZZ= -10.8144 XXYZ= 0.0357 YYXZ= -0.2937 ZZXY= 0.0021 N-N= 1.011247743588D+01 E-N=-8.487226965283D+01 KE= 2.700069435126D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.421040 10.801006 2 O -0.225914 0.788093 3 O -0.032015 0.637289 4 O -0.031812 0.637050 5 O -0.031629 0.636910 6 V 0.416134 0.586957 7 V 0.416283 0.586826 8 V 0.416461 0.586719 9 V 0.436195 1.008978 10 V 0.672892 1.393219 11 V 0.673027 1.393679 12 V 0.673169 1.394078 13 V 0.962962 1.313788 14 V 1.145616 2.054822 15 V 1.145916 2.055432 16 V 1.146271 2.056162 17 V 1.239854 2.431014 18 V 1.441366 1.941717 19 V 1.441385 1.941733 20 V 1.990340 2.701846 21 V 1.990821 2.702538 22 V 1.991197 2.702939 23 V 2.318189 2.772949 24 V 2.318321 2.773042 25 V 2.318415 2.773054 26 V 2.721108 3.204708 27 V 2.722172 3.205908 28 V 2.722766 3.206527 29 V 2.917536 3.427907 30 V 2.917612 3.427993 31 V 3.140649 4.080500 32 V 3.425453 4.337739 33 V 3.426327 4.339647 34 V 3.426732 4.341021 35 V 3.891094 7.670693 Total kinetic energy from orbitals= 2.700069435126D+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: B_opt Storage needed: 3899 in NPA, 5045 in NBO ( 805306203 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99968 -6.33091 2 B 1 S Val( 2S) 0.86792 0.27305 3 B 1 S Ryd( 3S) 0.00000 0.99128 4 B 1 S Ryd( 4S) 0.00000 3.83379 5 B 1 px Val( 2p) 0.91506 0.31986 6 B 1 px Ryd( 3p) 0.00000 0.66948 7 B 1 py Val( 2p) 0.91493 0.31968 8 B 1 py Ryd( 3p) 0.00000 0.66955 9 B 1 pz Val( 2p) 0.91499 0.31953 10 B 1 pz Ryd( 3p) 0.00000 0.66961 11 B 1 dxy Ryd( 3d) 0.00060 2.12578 12 B 1 dxz Ryd( 3d) 0.00031 1.96512 13 B 1 dyz Ryd( 3d) 0.00026 1.93833 14 B 1 dx2y2 Ryd( 3d) 0.00056 2.10203 15 B 1 dz2 Ryd( 3d) 0.00086 2.27418 16 H 2 S Val( 1S) 1.09578 0.23474 17 H 2 S Ryd( 2S) 0.00012 1.02895 18 H 2 px Ryd( 2p) 0.00003 2.50375 19 H 2 py Ryd( 2p) 0.00003 2.50326 20 H 2 pz Ryd( 2p) 0.00026 3.12524 21 H 3 S Val( 1S) 1.09571 0.23479 22 H 3 S Ryd( 2S) 0.00012 1.02881 23 H 3 px Ryd( 2p) 0.00023 3.04546 24 H 3 py Ryd( 2p) 0.00003 2.50402 25 H 3 pz Ryd( 2p) 0.00006 2.58329 26 H 4 S Val( 1S) 1.09566 0.23487 27 H 4 S Ryd( 2S) 0.00012 1.02875 28 H 4 px Ryd( 2p) 0.00009 2.66692 29 H 4 py Ryd( 2p) 0.00017 2.89635 30 H 4 pz Ryd( 2p) 0.00006 2.56994 31 H 5 S Val( 1S) 1.09592 0.23445 32 H 5 S Ryd( 2S) 0.00012 1.02910 33 H 5 px Ryd( 2p) 0.00008 2.62805 34 H 5 py Ryd( 2p) 0.00019 2.93939 35 H 5 pz Ryd( 2p) 0.00005 2.56335 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.61516 1.99968 3.61289 0.00260 5.61516 H 2 -0.09622 0.00000 1.09578 0.00044 1.09622 H 3 -0.09615 0.00000 1.09571 0.00044 1.09615 H 4 -0.09610 0.00000 1.09566 0.00044 1.09610 H 5 -0.09636 0.00000 1.09592 0.00044 1.09636 ======================================================================= * Total * -1.00000 1.99968 7.99596 0.00436 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9838% of 2) Valence 7.99596 ( 99.9495% of 8) Natural Minimal Basis 9.99564 ( 99.9564% of 10) Natural Rydberg Basis 0.00436 ( 0.0436% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.87)2p( 2.74) H 2 1S( 1.10) H 3 1S( 1.10) H 4 1S( 1.10) H 5 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 9.99838 0.00162 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.99870 ( 99.984% of 8) ================== ============================ Total Lewis 9.99838 ( 99.984% of 10) ----------------------------------------------------- Valence non-Lewis 0.00087 ( 0.009% of 10) Rydberg non-Lewis 0.00075 ( 0.007% of 10) ================== ============================ Total non-Lewis 0.00162 ( 0.016% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99967) BD ( 1) B 1 - H 2 ( 45.19%) 0.6723* B 1 s( 24.97%)p 3.00( 74.96%)d 0.00( 0.07%) 0.0000 0.4997 0.0000 0.0000 0.0234 0.0000 0.0086 0.0000 0.8654 -0.0001 0.0000 0.0012 0.0005 0.0000 0.0266 ( 54.81%) 0.7403* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0004 -0.0001 -0.0152 2. (1.99968) BD ( 1) B 1 - H 3 ( 45.20%) 0.6723* B 1 s( 25.03%)p 2.99( 74.90%)d 0.00( 0.07%) 0.0000 0.5003 0.0000 0.0000 0.8073 0.0001 0.0283 0.0000 -0.3107 0.0000 0.0014 -0.0154 -0.0005 0.0200 -0.0082 ( 54.80%) 0.7403* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0142 -0.0005 0.0055 3. (1.99968) BD ( 1) B 1 - H 4 ( 45.20%) 0.6723* B 1 s( 25.03%)p 2.99( 74.90%)d 0.00( 0.07%) 0.0000 0.5003 0.0000 0.0000 -0.4430 -0.0001 0.6873 0.0001 -0.2834 0.0000 -0.0188 0.0077 -0.0120 -0.0085 -0.0090 ( 54.80%) 0.7403* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0078 -0.0121 0.0050 4. (1.99968) BD ( 1) B 1 - H 5 ( 45.19%) 0.6722* B 1 s( 24.97%)p 3.00( 74.96%)d 0.00( 0.07%) 0.0000 0.4997 0.0000 0.0000 -0.3881 0.0001 -0.7251 0.0001 -0.2706 0.0001 0.0173 0.0064 0.0120 -0.0115 -0.0094 ( 54.81%) 0.7404* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0068 0.0128 0.0047 5. (1.99968) CR ( 1) B 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 6. (0.00000) RY*( 1) B 1 s(100.00%) 7. (0.00000) RY*( 2) B 1 s(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 15. (0.00000) RY*(10) B 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 16. (0.00012) RY*( 1) H 2 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9964 -0.0032 -0.0034 -0.0852 17. (0.00003) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00003) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 4) H 2 s( 0.75%)p99.99( 99.25%) 20. (0.00012) RY*( 1) H 3 s( 99.26%)p 0.01( 0.74%) -0.0012 0.9963 -0.0782 -0.0054 0.0347 21. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00003) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) H 3 s( 0.76%)p99.99( 99.24%) 24. (0.00012) RY*( 1) H 4 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 0.0408 -0.0683 0.0316 25. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 4 s( 0.75%)p99.99( 99.25%) 28. (0.00012) RY*( 1) H 5 s( 99.26%)p 0.01( 0.74%) -0.0012 0.9963 0.0377 0.0705 0.0317 29. (0.00003) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 30. (0.00003) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 5 s( 0.76%)p99.99( 99.24%) 32. (0.00022) BD*( 1) B 1 - H 2 ( 54.81%) 0.7403* B 1 s( 24.97%)p 3.00( 74.96%)d 0.00( 0.07%) 0.0000 0.4997 0.0000 0.0000 0.0234 0.0000 0.0086 0.0000 0.8654 -0.0001 0.0000 0.0012 0.0005 0.0000 0.0266 ( 45.19%) -0.6723* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0004 -0.0001 -0.0152 33. (0.00022) BD*( 1) B 1 - H 3 ( 54.80%) 0.7403* B 1 s( 25.03%)p 2.99( 74.90%)d 0.00( 0.07%) 0.0000 0.5003 0.0000 0.0000 0.8073 0.0001 0.0283 0.0000 -0.3107 0.0000 0.0014 -0.0154 -0.0005 0.0200 -0.0082 ( 45.20%) -0.6723* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0142 -0.0005 0.0055 34. (0.00022) BD*( 1) B 1 - H 4 ( 54.80%) 0.7403* B 1 s( 25.03%)p 2.99( 74.90%)d 0.00( 0.07%) 0.0000 0.5003 0.0000 0.0000 -0.4430 -0.0001 0.6873 0.0001 -0.2834 0.0000 -0.0188 0.0077 -0.0120 -0.0085 -0.0090 ( 45.20%) -0.6723* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0078 -0.0121 0.0050 35. (0.00022) BD*( 1) B 1 - H 5 ( 54.81%) 0.7404* B 1 s( 24.97%)p 3.00( 74.96%)d 0.00( 0.07%) 0.0000 0.4997 0.0000 0.0000 -0.3881 0.0001 -0.7251 0.0001 -0.2706 0.0001 0.0173 0.0064 0.0120 -0.0115 -0.0094 ( 45.19%) -0.6722* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0068 0.0128 0.0047 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 ======================================================================================== None exceeding thresholds 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4B) 1. BD ( 1) B 1 - H 2 1.99967 -0.10225 2. BD ( 1) B 1 - H 3 1.99968 -0.10254 3. BD ( 1) B 1 - H 4 1.99968 -0.10259 4. BD ( 1) B 1 - H 5 1.99968 -0.10218 5. CR ( 1) B 1 1.99968 -6.33083 6. RY*( 1) B 1 0.00000 0.99128 7. RY*( 2) B 1 0.00000 3.83379 8. RY*( 3) B 1 0.00000 0.66946 9. RY*( 4) B 1 0.00000 0.66955 10. RY*( 5) B 1 0.00000 0.66963 11. RY*( 6) B 1 0.00000 2.12110 12. RY*( 7) B 1 0.00000 1.96263 13. RY*( 8) B 1 0.00000 1.93639 14. RY*( 9) B 1 0.00000 2.09787 15. RY*( 10) B 1 0.00000 2.26756 16. RY*( 1) H 2 0.00012 1.05673 17. RY*( 2) H 2 0.00003 2.50330 18. RY*( 3) H 2 0.00003 2.50320 19. RY*( 4) H 2 0.00000 3.09640 20. RY*( 1) H 3 0.00012 1.05682 21. RY*( 2) H 3 0.00003 2.50336 22. RY*( 3) H 3 0.00003 2.50321 23. RY*( 4) H 3 0.00000 3.09661 24. RY*( 1) H 4 0.00012 1.05672 25. RY*( 2) H 4 0.00003 2.50344 26. RY*( 3) H 4 0.00003 2.50329 27. RY*( 4) H 4 0.00000 3.09692 28. RY*( 1) H 5 0.00012 1.05715 29. RY*( 2) H 5 0.00003 2.50308 30. RY*( 3) H 5 0.00003 2.50281 31. RY*( 4) H 5 0.00000 3.09528 32. BD*( 1) B 1 - H 2 0.00022 0.65161 33. BD*( 1) B 1 - H 3 0.00022 0.65197 34. BD*( 1) B 1 - H 4 0.00022 0.65219 35. BD*( 1) B 1 - H 5 0.00022 0.65091 ------------------------------- Total Lewis 9.99838 ( 99.9838%) Valence non-Lewis 0.00087 ( 0.0087%) Rydberg non-Lewis 0.00075 ( 0.0075%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-CHWS-126|FOpt|RB3LYP|6-31G(d,p)|B1H4(1-)|CD1017| 22-Feb-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine pop=(full,nbo)||B_opt||-1,1|B,2.6437659168,-0.888593285 7,0.000792117|H,3.7010538783,-0.8924154812,-0.6450802163|H,2.591902327 8,0.1320029254,0.7005837255|H,2.5998316429,-1.8914846254,0.725906687|H ,1.6832603542,-0.9022312591,-0.7826075633||Version=EM64W-G09RevD.01|St ate=1-A|HF=-27.2499259|RMSD=7.607e-009|RMSF=1.836e-004|Dipole=0.000263 5,-0.0001614,0.0013182|Quadrupole=-0.0020348,0.0021305,-0.0000957,-0.0 000166,-0.000893,-0.0003565|PG=C01 [X(B1H4)]||@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 0 hours 3 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:12:27 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\B_opt.chk" ----- B_opt ----- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. B,0,2.6437659168,-0.8885932857,0.000792117 H,0,3.7010538783,-0.8924154812,-0.6450802163 H,0,2.5919023278,0.1320029254,0.7005837255 H,0,2.5998316429,-1.8914846254,0.725906687 H,0,1.6832603542,-0.9022312591,-0.7826075633 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.239 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2386 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.2384 calculate D2E/DX2 analytically ! ! R4 R(3,5) 2.0236 calculate D2E/DX2 analytically ! ! R5 R(4,5) 2.0234 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4398 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4525 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 109.5737 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 35.2693 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 35.2737 calculate D2E/DX2 analytically ! ! A6 A(3,5,4) 60.0038 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 119.8777 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,5) -120.1018 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -119.8841 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 120.1032 calculate D2E/DX2 analytically ! ! D5 D(1,3,5,4) 35.1711 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,3) -35.1732 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 5 0 2.643766 -0.888593 0.000792 2 1 0 3.701054 -0.892415 -0.645080 3 1 0 2.591902 0.132003 0.700584 4 1 0 2.599832 -1.891485 0.725907 5 1 0 1.683260 -0.902231 -0.782608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.238961 0.000000 3 H 1.238553 2.022489 0.000000 4 H 1.238351 2.022482 2.023662 0.000000 5 H 1.239545 2.022499 2.023642 2.023448 0.000000 Stoichiometry BH4(1-) Framework group C1[X(BH4)] Deg. of freedom 9 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 5 0 0.000128 0.000327 -0.000353 2 1 0 0.033521 0.012155 1.238101 3 1 0 1.155696 0.040484 -0.444273 4 1 0 -0.634241 0.983780 -0.405211 5 1 0 -0.555614 -1.038056 -0.386853 --------------------------------------------------------------------- Rotational constants (GHZ): 122.5663060 122.5497233 122.4585686 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.1124774359 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 35 RedAO= T EigKep= 1.30D-02 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\B_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1084319. 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) = -27.2499259073 A.U. after 1 cycles NFock= 1 Conv=0.45D-09 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 35 NBasis= 35 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 35 NOA= 5 NOB= 5 NVA= 30 NVB= 30 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=1060207. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 8.33D-16 5.56D-09 XBig12= 1.27D+01 2.00D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 8.33D-16 5.56D-09 XBig12= 9.37D-02 1.55D-01. 15 vectors produced by pass 2 Test12= 8.33D-16 5.56D-09 XBig12= 3.15D-05 2.36D-03. 15 vectors produced by pass 3 Test12= 8.33D-16 5.56D-09 XBig12= 2.55D-08 7.33D-05. 11 vectors produced by pass 4 Test12= 8.33D-16 5.56D-09 XBig12= 1.92D-12 6.63D-07. 3 vectors produced by pass 5 Test12= 8.33D-16 5.56D-09 XBig12= 9.72D-16 9.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 74 with 15 vectors. Isotropic polarizability for W= 0.000000 20.01 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -6.42104 -0.22591 -0.03201 -0.03181 -0.03163 Alpha virt. eigenvalues -- 0.41613 0.41628 0.41646 0.43620 0.67289 Alpha virt. eigenvalues -- 0.67303 0.67317 0.96296 1.14562 1.14592 Alpha virt. eigenvalues -- 1.14627 1.23985 1.44137 1.44139 1.99034 Alpha virt. eigenvalues -- 1.99082 1.99120 2.31819 2.31832 2.31841 Alpha virt. eigenvalues -- 2.72111 2.72217 2.72277 2.91754 2.91761 Alpha virt. eigenvalues -- 3.14065 3.42545 3.42633 3.42673 3.89109 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -6.42104 -0.22591 -0.03201 -0.03181 -0.03163 1 1 B 1S 0.99302 -0.18598 -0.00001 0.00007 0.00005 2 2S 0.05566 0.28440 0.00000 -0.00008 -0.00008 3 2PX 0.00000 0.00002 -0.28767 -0.15080 0.07301 4 2PY 0.00000 0.00009 0.16722 -0.24758 0.14666 5 2PZ 0.00000 0.00013 -0.01216 0.16353 0.28963 6 3S -0.02621 0.17192 0.00001 -0.00017 -0.00013 7 3PX 0.00000 0.00003 -0.12417 -0.06523 0.03164 8 3PY 0.00001 0.00007 0.07218 -0.10708 0.06355 9 3PZ -0.00001 -0.00009 -0.00525 0.07072 0.12548 10 4XX -0.00909 0.00056 -0.01246 -0.01482 -0.00660 11 4YY -0.00909 0.00054 0.01424 0.00391 -0.01497 12 4ZZ -0.00909 0.00053 -0.00179 0.01094 0.02157 13 4XY 0.00000 -0.00002 -0.01194 0.01402 -0.00822 14 4XZ 0.00000 0.00000 0.01254 0.00719 -0.00177 15 4YZ 0.00000 -0.00001 -0.00689 0.01016 -0.00539 16 2 H 1S -0.00073 0.13883 -0.01553 0.13320 0.24873 17 2S 0.00505 0.14293 -0.02210 0.18968 0.35424 18 3PX 0.00000 -0.00025 -0.00480 -0.00266 0.00097 19 3PY 0.00000 -0.00009 0.00281 -0.00420 0.00237 20 3PZ -0.00015 -0.00920 0.00039 -0.00231 -0.00457 21 3 H 1S -0.00073 0.13888 -0.21939 -0.17617 -0.02639 22 2S 0.00504 0.14290 -0.31220 -0.25078 -0.03763 23 3PX -0.00014 -0.00859 0.00295 0.00371 0.00216 24 3PY -0.00001 -0.00030 0.00307 -0.00393 0.00249 25 3PZ 0.00006 0.00330 -0.00319 0.00035 0.00450 26 4 H 1S -0.00073 0.13894 0.24106 -0.14687 -0.01338 27 2S 0.00504 0.14294 0.34300 -0.20905 -0.01909 28 3PX 0.00008 0.00472 -0.00013 -0.00538 0.00097 29 3PY -0.00012 -0.00731 -0.00447 0.00027 0.00286 30 3PZ 0.00005 0.00301 0.00279 0.00092 0.00470 31 5 H 1S -0.00073 0.13865 -0.00620 0.19009 -0.20905 32 2S 0.00504 0.14277 -0.00884 0.27074 -0.29788 33 3PX 0.00007 0.00412 -0.00492 0.00071 -0.00233 34 3PY 0.00013 0.00770 0.00260 0.00189 -0.00418 35 3PZ 0.00005 0.00287 -0.00028 0.00498 0.00239 6 7 8 9 10 V V V V V Eigenvalues -- 0.41613 0.41628 0.41646 0.43620 0.67289 1 1 B 1S 0.00081 0.00008 -0.00011 -0.19471 0.00001 2 2S -0.00088 -0.00002 0.00013 0.21327 0.00041 3 2PX 0.07492 -0.11084 0.21939 0.00005 -0.86258 4 2PY 0.14724 -0.16370 -0.13269 0.00036 0.56033 5 2PZ 0.19703 0.16419 0.01574 0.00104 -0.08360 6 3S -0.01112 -0.00254 0.00123 3.26801 -0.00070 7 3PX 0.49083 -0.72763 1.44363 0.00054 0.96917 8 3PY 0.96479 -1.07480 -0.87323 0.00326 -0.62946 9 3PZ 1.29173 1.07860 0.10358 0.00795 0.09383 10 4XX 0.00107 0.00482 -0.00353 0.02646 -0.01967 11 4YY 0.00449 -0.00046 0.00426 0.02646 0.02456 12 4ZZ -0.00582 -0.00433 -0.00069 0.02642 -0.00484 13 4XY 0.00320 -0.00357 -0.00362 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0.00103 -0.00052 0.00080 0.00128 -0.00016 31 5 H 1S 0.04770 -0.03648 -0.06816 -0.02554 -0.00255 32 2S 0.04881 -0.05197 -0.09710 -0.03640 -0.00381 33 3PX 0.00141 0.00098 -0.00116 -0.00043 0.00014 34 3PY 0.00264 -0.00116 -0.00056 -0.00081 -0.00006 35 3PZ 0.00098 -0.00043 -0.00080 0.00131 -0.00017 11 12 13 14 15 11 4YY 0.00105 12 4ZZ -0.00045 0.00134 13 4XY 0.00002 -0.00001 0.00081 14 4XZ 0.00047 0.00004 -0.00007 0.00042 15 4YZ 0.00004 0.00001 0.00054 -0.00001 0.00036 16 2 H 1S -0.00668 0.01386 0.00001 0.00064 0.00023 17 2S -0.00969 0.01957 0.00002 0.00092 0.00033 18 3PX -0.00019 0.00000 0.00002 -0.00016 0.00000 19 3PY -0.00002 0.00000 -0.00022 0.00000 -0.00015 20 3PZ 0.00012 -0.00026 0.00000 -0.00001 0.00000 21 3 H 1S -0.00667 -0.00405 0.00073 -0.00794 -0.00028 22 2S -0.00967 -0.00594 0.00104 -0.01130 -0.00039 23 3PX 0.00004 0.00016 0.00000 0.00012 0.00001 24 3PY -0.00002 0.00001 -0.00022 0.00001 -0.00015 25 3PZ -0.00022 0.00022 0.00001 -0.00009 0.00000 26 4 H 1S 0.00628 -0.00450 -0.00966 0.00398 -0.00617 27 2S 0.00877 -0.00657 -0.01374 0.00566 -0.00877 28 3PX -0.00007 -0.00007 -0.00016 -0.00008 -0.00012 29 3PY -0.00022 0.00014 0.00007 -0.00012 0.00004 30 3PZ -0.00005 0.00021 -0.00012 0.00007 -0.00007 31 5 H 1S 0.00773 -0.00468 0.00891 0.00332 0.00620 32 2S 0.01085 -0.00683 0.01270 0.00473 0.00883 33 3PX -0.00006 -0.00006 0.00018 -0.00010 0.00011 34 3PY 0.00022 -0.00014 0.00006 0.00011 0.00005 35 3PZ -0.00004 0.00022 0.00011 0.00006 0.00008 16 17 18 19 20 16 2 H 1S 0.19825 17 2S 0.26712 0.36481 18 3PX -0.00015 -0.00018 0.00006 19 3PY -0.00005 -0.00006 0.00000 0.00006 20 3PZ -0.00545 -0.00676 0.00000 0.00000 0.00022 21 3 H 1S -0.01469 -0.03613 0.00292 0.00010 -0.00167 22 2S -0.03616 -0.06709 0.00419 0.00015 -0.00137 23 3PX -0.00042 0.00035 -0.00004 0.00000 0.00012 24 3PY 0.00001 0.00005 0.00000 0.00006 0.00000 25 3PZ 0.00335 0.00441 0.00004 0.00000 -0.00011 26 4 H 1S -0.01469 -0.03614 -0.00163 0.00250 -0.00157 27 2S -0.03616 -0.06707 -0.00229 0.00356 -0.00123 28 3PX 0.00036 0.00000 0.00003 0.00005 -0.00007 29 3PY -0.00039 0.00024 0.00005 -0.00001 0.00010 30 3PZ 0.00333 0.00441 -0.00002 0.00003 -0.00010 31 5 H 1S -0.01466 -0.03610 -0.00143 -0.00265 -0.00152 32 2S -0.03615 -0.06708 -0.00201 -0.00376 -0.00117 33 3PX 0.00033 0.00002 0.00004 -0.00005 -0.00006 34 3PY 0.00048 -0.00015 -0.00005 -0.00002 -0.00011 35 3PZ 0.00332 0.00441 -0.00002 -0.00003 -0.00010 21 22 23 24 25 21 3 H 1S 0.19831 22 2S 0.26702 0.36445 23 3PX -0.00510 -0.00632 0.00020 24 3PY -0.00017 -0.00022 0.00000 0.00006 25 3PZ 0.00196 0.00242 -0.00005 0.00000 0.00008 26 4 H 1S -0.01473 -0.03615 -0.00211 0.00249 -0.00084 27 2S -0.03614 -0.06698 -0.00206 0.00357 -0.00156 28 3PX 0.00321 0.00406 -0.00012 0.00004 0.00004 29 3PY -0.00032 0.00034 0.00011 -0.00001 0.00001 30 3PZ -0.00096 -0.00169 -0.00001 0.00003 0.00005 31 5 H 1S -0.01470 -0.03611 -0.00191 -0.00266 -0.00080 32 2S -0.03614 -0.06700 -0.00178 -0.00375 -0.00149 33 3PX 0.00318 0.00407 -0.00010 -0.00005 0.00004 34 3PY 0.00055 -0.00005 -0.00012 -0.00002 0.00000 35 3PZ -0.00096 -0.00169 0.00000 -0.00003 0.00005 26 27 28 29 30 26 4 H 1S 0.19833 27 2S 0.26700 0.36434 28 3PX 0.00280 0.00347 0.00010 29 3PY -0.00434 -0.00538 -0.00007 0.00016 30 3PZ 0.00179 0.00221 0.00003 -0.00004 0.00008 31 5 H 1S -0.01470 -0.03612 -0.00114 -0.00307 -0.00081 32 2S -0.03615 -0.06702 -0.00214 -0.00357 -0.00149 33 3PX -0.00137 -0.00240 0.00003 -0.00003 -0.00002 34 3PY 0.00295 0.00336 0.00004 -0.00016 0.00003 35 3PZ -0.00086 -0.00154 -0.00002 -0.00002 0.00005 31 32 33 34 35 31 5 H 1S 0.19819 32 2S 0.26716 0.36503 33 3PX 0.00244 0.00303 0.00009 34 3PY 0.00457 0.00567 0.00006 0.00017 35 3PZ 0.00170 0.00210 0.00002 0.00004 0.00008 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.04134 2 2S 0.00106 0.16797 3 2PX 0.00000 0.00000 0.22166 4 2PY 0.00000 0.00000 0.00000 0.22154 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.22155 6 3S -0.02305 0.08043 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.05971 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05975 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.05983 10 4XX -0.00166 -0.00050 0.00000 0.00000 0.00000 11 4YY -0.00166 -0.00051 0.00000 0.00000 0.00000 12 4ZZ -0.00166 -0.00052 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00127 0.02019 0.00005 0.00001 0.07063 17 2S -0.00436 0.04115 0.00007 0.00001 0.09625 18 3PX 0.00000 0.00000 0.00048 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00048 0.00000 20 3PZ -0.00009 0.00121 0.00000 0.00000 0.00103 21 3 H 1S -0.00127 0.02024 0.06157 0.00007 0.00910 22 2S -0.00437 0.04122 0.08379 0.00010 0.01240 23 3PX -0.00008 0.00106 0.00062 0.00000 0.00034 24 3PY 0.00000 0.00000 0.00000 0.00048 0.00000 25 3PZ -0.00001 0.00016 0.00034 0.00000 0.00021 26 4 H 1S -0.00128 0.02025 0.01856 0.04464 0.00758 27 2S -0.00437 0.04124 0.02525 0.06073 0.01031 28 3PX -0.00002 0.00032 0.00003 0.00051 0.00009 29 3PY -0.00006 0.00077 0.00051 0.00011 0.00021 30 3PZ -0.00001 0.00013 0.00009 0.00021 0.00025 31 5 H 1S -0.00126 0.02016 0.01419 0.04953 0.00688 32 2S -0.00435 0.04112 0.01935 0.06757 0.00939 33 3PX -0.00002 0.00024 0.00010 0.00043 0.00006 34 3PY -0.00006 0.00085 0.00043 0.00022 0.00021 35 3PZ -0.00001 0.00012 0.00006 0.00021 0.00026 6 7 8 9 10 6 3S 0.06049 7 3PX 0.00000 0.04135 8 3PY 0.00000 0.00000 0.04143 9 3PZ 0.00000 0.00000 0.00000 0.04155 10 4XX 0.00043 0.00000 0.00000 0.00000 0.00100 11 4YY 0.00042 0.00000 0.00000 0.00000 -0.00004 12 4ZZ 0.00041 0.00000 0.00000 0.00000 -0.00013 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01544 0.00003 0.00000 0.03723 -0.00057 17 2S 0.03267 0.00005 0.00001 0.07252 -0.00324 18 3PX 0.00000 0.00025 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00025 0.00000 0.00000 20 3PZ 0.00041 0.00000 0.00000 0.00006 -0.00001 21 3 H 1S 0.01551 0.03236 0.00004 0.00480 0.00444 22 2S 0.03283 0.06298 0.00008 0.00934 0.00701 23 3PX 0.00036 0.00001 0.00000 0.00007 0.00007 24 3PY 0.00000 0.00000 0.00025 0.00000 0.00000 25 3PZ 0.00005 0.00007 0.00000 0.00016 0.00000 26 4 H 1S 0.01552 0.00974 0.02346 0.00399 -0.00023 27 2S 0.03284 0.01895 0.04566 0.00777 -0.00075 28 3PX 0.00011 0.00008 0.00010 0.00002 0.00000 29 3PY 0.00026 0.00010 -0.00001 0.00004 -0.00001 30 3PZ 0.00004 0.00002 0.00004 0.00017 -0.00001 31 5 H 1S 0.01545 0.00748 0.02612 0.00364 -0.00040 32 2S 0.03271 0.01458 0.05091 0.00710 -0.00137 33 3PX 0.00008 0.00011 0.00008 0.00001 -0.00001 34 3PY 0.00029 0.00008 -0.00001 0.00004 -0.00001 35 3PZ 0.00004 0.00001 0.00004 0.00018 -0.00001 11 12 13 14 15 11 4YY 0.00105 12 4ZZ -0.00015 0.00134 13 4XY 0.00000 0.00000 0.00081 14 4XZ 0.00000 0.00000 0.00000 0.00042 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00036 16 2 H 1S -0.00057 0.00612 0.00000 0.00001 0.00000 17 2S -0.00325 0.00901 0.00000 0.00001 0.00000 18 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.00004 20 3PZ -0.00001 0.00010 0.00000 0.00000 0.00000 21 3 H 1S -0.00057 -0.00053 0.00001 0.00164 0.00000 22 2S -0.00324 -0.00208 0.00001 0.00082 0.00000 23 3PX 0.00000 -0.00002 0.00000 0.00003 0.00000 24 3PY 0.00000 0.00000 -0.00005 0.00000 0.00001 25 3PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 26 4 H 1S 0.00195 -0.00056 0.00243 0.00041 0.00099 27 2S 0.00363 -0.00229 0.00121 0.00021 0.00049 28 3PX -0.00002 -0.00001 0.00000 0.00000 0.00002 29 3PY 0.00003 -0.00002 0.00001 0.00002 0.00001 30 3PZ -0.00001 -0.00001 0.00002 0.00000 -0.00001 31 5 H 1S 0.00259 -0.00056 0.00207 0.00029 0.00100 32 2S 0.00459 -0.00237 0.00104 0.00014 0.00050 33 3PX -0.00001 0.00000 -0.00001 0.00000 0.00001 34 3PY 0.00004 -0.00002 0.00001 0.00001 0.00001 35 3PZ -0.00001 -0.00001 0.00001 0.00000 -0.00001 16 17 18 19 20 16 2 H 1S 0.19825 17 2S 0.17584 0.36481 18 3PX 0.00000 0.00000 0.00006 19 3PY 0.00000 0.00000 0.00000 0.00006 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 21 3 H 1S -0.00009 -0.00350 0.00001 0.00000 0.00001 22 2S -0.00351 -0.02066 0.00017 0.00000 0.00008 23 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00002 0.00026 0.00000 0.00000 0.00000 26 4 H 1S -0.00009 -0.00350 0.00000 0.00001 0.00001 27 2S -0.00351 -0.02065 0.00005 0.00012 0.00007 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00002 0.00026 0.00000 0.00000 0.00000 31 5 H 1S -0.00009 -0.00350 0.00000 0.00001 0.00001 32 2S -0.00350 -0.02066 0.00004 0.00014 0.00007 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 35 3PZ 0.00002 0.00025 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.19831 22 2S 0.17578 0.36445 23 3PX 0.00000 0.00000 0.00020 24 3PY 0.00000 0.00000 0.00000 0.00006 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 26 4 H 1S -0.00009 -0.00350 0.00001 0.00001 0.00000 27 2S -0.00350 -0.02060 0.00013 0.00012 0.00000 28 3PX 0.00002 0.00026 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 H 1S -0.00009 -0.00349 0.00001 0.00001 0.00000 32 2S -0.00350 -0.02060 0.00011 0.00014 0.00000 33 3PX 0.00002 0.00025 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.19833 27 2S 0.17576 0.36434 28 3PX 0.00000 0.00000 0.00010 29 3PY 0.00000 0.00000 0.00000 0.00016 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 31 5 H 1S -0.00009 -0.00350 0.00000 0.00002 0.00000 32 2S -0.00350 -0.02061 -0.00001 0.00026 0.00000 33 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 34 3PY 0.00002 0.00024 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.19819 32 2S 0.17587 0.36503 33 3PX 0.00000 0.00000 0.00009 34 3PY 0.00000 0.00000 0.00000 0.00017 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 Gross orbital populations: 1 1 1 B 1S 1.99148 2 2S 0.49835 3 2PX 0.50685 4 2PY 0.50660 5 2PZ 0.50657 6 3S 0.31372 7 3PX 0.24796 8 3PY 0.24820 9 3PZ 0.24852 10 4XX 0.00398 11 4YY 0.00426 12 4ZZ 0.00603 13 4XY 0.00758 14 4XZ 0.00395 15 4YZ 0.00335 16 2 H 1S 0.51066 17 2S 0.70982 18 3PX 0.00103 19 3PY 0.00103 20 3PZ 0.00317 21 3 H 1S 0.51077 22 2S 0.70950 23 3PX 0.00290 24 3PY 0.00104 25 3PZ 0.00131 26 4 H 1S 0.51083 27 2S 0.70936 28 3PX 0.00160 29 3PY 0.00239 30 3PZ 0.00126 31 5 H 1S 0.51051 32 2S 0.71018 33 3PX 0.00146 34 3PY 0.00253 35 3PZ 0.00124 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.528155 0.392283 0.392388 0.392436 0.392148 2 H 0.392283 0.915091 -0.027224 -0.027219 -0.027215 3 H 0.392388 -0.027224 0.914653 -0.027150 -0.027150 4 H 0.392436 -0.027219 -0.027150 0.914538 -0.027167 5 H 0.392148 -0.027215 -0.027150 -0.027167 0.915303 Mulliken charges: 1 1 B -0.097409 2 H -0.225715 3 H -0.225517 4 H -0.225438 5 H -0.225921 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 APT charges: 1 1 B 0.298567 2 H -0.324833 3 H -0.324435 4 H -0.324358 5 H -0.324942 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 52.9569 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= 0.0030 Z= -0.0012 Tot= 0.0034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9125 YY= -13.9146 ZZ= -13.9149 XY= -0.0022 XZ= -0.0006 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0015 YY= -0.0006 ZZ= -0.0009 XY= -0.0022 XZ= -0.0006 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1387 YYY= 0.1771 ZZZ= -1.7254 XYY= 1.2377 XXY= -0.1297 XXZ= 0.8940 XZZ= -0.0938 YZZ= -0.0319 YYZ= 0.8287 XYZ= -0.0088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.1024 YYYY= -33.1442 ZZZZ= -33.3355 XXXY= 0.0011 XXXZ= 0.3140 YYYX= -0.0162 YYYZ= -0.0324 ZZZX= -0.0238 ZZZY= -0.0124 XXYY= -11.0620 XXZZ= -10.8481 YYZZ= -10.8144 XXYZ= 0.0357 YYXZ= -0.2937 ZZXY= 0.0021 N-N= 1.011247743588D+01 E-N=-8.487226957379D+01 KE= 2.700069431837D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.421040 10.801006 2 O -0.225914 0.788093 3 O -0.032015 0.637289 4 O -0.031812 0.637050 5 O -0.031629 0.636910 6 V 0.416134 0.586957 7 V 0.416283 0.586826 8 V 0.416461 0.586719 9 V 0.436195 1.008978 10 V 0.672892 1.393219 11 V 0.673027 1.393679 12 V 0.673169 1.394078 13 V 0.962962 1.313788 14 V 1.145616 2.054822 15 V 1.145916 2.055432 16 V 1.146271 2.056162 17 V 1.239854 2.431014 18 V 1.441366 1.941717 19 V 1.441385 1.941733 20 V 1.990340 2.701846 21 V 1.990821 2.702538 22 V 1.991197 2.702939 23 V 2.318189 2.772949 24 V 2.318321 2.773042 25 V 2.318415 2.773054 26 V 2.721108 3.204708 27 V 2.722172 3.205908 28 V 2.722766 3.206527 29 V 2.917536 3.427907 30 V 2.917612 3.427993 31 V 3.140649 4.080500 32 V 3.425453 4.337739 33 V 3.426327 4.339647 34 V 3.426732 4.341021 35 V 3.891094 7.670693 Total kinetic energy from orbitals= 2.700069431837D+01 Exact polarizability: 20.015 0.004 20.017 0.002 0.003 20.007 Approx polarizability: 24.560 0.006 24.562 0.002 0.004 24.546 ******************************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: B_opt Storage needed: 3899 in NPA, 5045 in NBO ( 805306203 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99968 -6.33091 2 B 1 S Val( 2S) 0.86792 0.27305 3 B 1 S Ryd( 3S) 0.00000 0.99128 4 B 1 S Ryd( 4S) 0.00000 3.83379 5 B 1 px Val( 2p) 0.91506 0.31986 6 B 1 px Ryd( 3p) 0.00000 0.66948 7 B 1 py Val( 2p) 0.91493 0.31968 8 B 1 py Ryd( 3p) 0.00000 0.66955 9 B 1 pz Val( 2p) 0.91499 0.31953 10 B 1 pz Ryd( 3p) 0.00000 0.66961 11 B 1 dxy Ryd( 3d) 0.00060 2.12578 12 B 1 dxz Ryd( 3d) 0.00031 1.96512 13 B 1 dyz Ryd( 3d) 0.00026 1.93833 14 B 1 dx2y2 Ryd( 3d) 0.00056 2.10203 15 B 1 dz2 Ryd( 3d) 0.00086 2.27418 16 H 2 S Val( 1S) 1.09578 0.23474 17 H 2 S Ryd( 2S) 0.00012 1.02895 18 H 2 px Ryd( 2p) 0.00003 2.50375 19 H 2 py Ryd( 2p) 0.00003 2.50326 20 H 2 pz Ryd( 2p) 0.00026 3.12524 21 H 3 S Val( 1S) 1.09571 0.23479 22 H 3 S Ryd( 2S) 0.00012 1.02881 23 H 3 px Ryd( 2p) 0.00023 3.04546 24 H 3 py Ryd( 2p) 0.00003 2.50402 25 H 3 pz Ryd( 2p) 0.00006 2.58329 26 H 4 S Val( 1S) 1.09566 0.23487 27 H 4 S Ryd( 2S) 0.00012 1.02875 28 H 4 px Ryd( 2p) 0.00009 2.66692 29 H 4 py Ryd( 2p) 0.00017 2.89635 30 H 4 pz Ryd( 2p) 0.00006 2.56994 31 H 5 S Val( 1S) 1.09592 0.23445 32 H 5 S Ryd( 2S) 0.00012 1.02910 33 H 5 px Ryd( 2p) 0.00008 2.62805 34 H 5 py Ryd( 2p) 0.00019 2.93939 35 H 5 pz Ryd( 2p) 0.00005 2.56335 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.61516 1.99968 3.61289 0.00260 5.61516 H 2 -0.09622 0.00000 1.09578 0.00044 1.09622 H 3 -0.09615 0.00000 1.09571 0.00044 1.09615 H 4 -0.09610 0.00000 1.09566 0.00044 1.09610 H 5 -0.09636 0.00000 1.09592 0.00044 1.09636 ======================================================================= * Total * -1.00000 1.99968 7.99596 0.00436 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9838% of 2) Valence 7.99596 ( 99.9495% of 8) Natural Minimal Basis 9.99564 ( 99.9564% of 10) Natural Rydberg Basis 0.00436 ( 0.0436% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.87)2p( 2.74) H 2 1S( 1.10) H 3 1S( 1.10) H 4 1S( 1.10) H 5 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 9.99838 0.00162 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.99870 ( 99.984% of 8) ================== ============================ Total Lewis 9.99838 ( 99.984% of 10) ----------------------------------------------------- Valence non-Lewis 0.00087 ( 0.009% of 10) Rydberg non-Lewis 0.00075 ( 0.007% of 10) ================== ============================ Total non-Lewis 0.00162 ( 0.016% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99967) BD ( 1) B 1 - H 2 ( 45.19%) 0.6723* B 1 s( 24.97%)p 3.00( 74.96%)d 0.00( 0.07%) 0.0000 0.4997 0.0000 0.0000 0.0234 0.0000 0.0086 0.0000 0.8654 -0.0001 0.0000 0.0012 0.0005 0.0000 0.0266 ( 54.81%) 0.7403* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0004 -0.0001 -0.0152 2. (1.99968) BD ( 1) B 1 - H 3 ( 45.20%) 0.6723* B 1 s( 25.03%)p 2.99( 74.90%)d 0.00( 0.07%) 0.0000 0.5003 0.0000 0.0000 0.8073 0.0001 0.0283 0.0000 -0.3107 0.0000 0.0014 -0.0154 -0.0005 0.0200 -0.0082 ( 54.80%) 0.7403* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0142 -0.0005 0.0055 3. (1.99968) BD ( 1) B 1 - H 4 ( 45.20%) 0.6723* B 1 s( 25.03%)p 2.99( 74.90%)d 0.00( 0.07%) 0.0000 0.5003 0.0000 0.0000 -0.4430 -0.0001 0.6873 0.0001 -0.2834 0.0000 -0.0188 0.0077 -0.0120 -0.0085 -0.0090 ( 54.80%) 0.7403* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0078 -0.0121 0.0050 4. (1.99968) BD ( 1) B 1 - H 5 ( 45.19%) 0.6722* B 1 s( 24.97%)p 3.00( 74.96%)d 0.00( 0.07%) 0.0000 0.4997 0.0000 0.0000 -0.3881 0.0001 -0.7251 0.0001 -0.2706 0.0001 0.0173 0.0064 0.0120 -0.0115 -0.0094 ( 54.81%) 0.7404* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0068 0.0128 0.0047 5. (1.99968) CR ( 1) B 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 6. (0.00000) RY*( 1) B 1 s(100.00%) 7. (0.00000) RY*( 2) B 1 s(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 15. (0.00000) RY*(10) B 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 16. (0.00012) RY*( 1) H 2 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9964 -0.0032 -0.0034 -0.0852 17. (0.00003) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00003) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 4) H 2 s( 0.75%)p99.99( 99.25%) 20. (0.00012) RY*( 1) H 3 s( 99.26%)p 0.01( 0.74%) -0.0012 0.9963 -0.0782 -0.0054 0.0347 21. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00003) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) H 3 s( 0.76%)p99.99( 99.24%) 24. (0.00012) RY*( 1) H 4 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 0.0408 -0.0683 0.0316 25. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 4 s( 0.75%)p99.99( 99.25%) 28. (0.00012) RY*( 1) H 5 s( 99.26%)p 0.01( 0.74%) -0.0012 0.9963 0.0377 0.0705 0.0317 29. (0.00003) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 30. (0.00003) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 5 s( 0.76%)p99.99( 99.24%) 32. (0.00022) BD*( 1) B 1 - H 2 ( 54.81%) 0.7403* B 1 s( 24.97%)p 3.00( 74.96%)d 0.00( 0.07%) 0.0000 0.4997 0.0000 0.0000 0.0234 0.0000 0.0086 0.0000 0.8654 -0.0001 0.0000 0.0012 0.0005 0.0000 0.0266 ( 45.19%) -0.6723* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0004 -0.0001 -0.0152 33. (0.00022) BD*( 1) B 1 - H 3 ( 54.80%) 0.7403* B 1 s( 25.03%)p 2.99( 74.90%)d 0.00( 0.07%) 0.0000 0.5003 0.0000 0.0000 0.8073 0.0001 0.0283 0.0000 -0.3107 0.0000 0.0014 -0.0154 -0.0005 0.0200 -0.0082 ( 45.20%) -0.6723* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0142 -0.0005 0.0055 34. (0.00022) BD*( 1) B 1 - H 4 ( 54.80%) 0.7403* B 1 s( 25.03%)p 2.99( 74.90%)d 0.00( 0.07%) 0.0000 0.5003 0.0000 0.0000 -0.4430 -0.0001 0.6873 0.0001 -0.2834 0.0000 -0.0188 0.0077 -0.0120 -0.0085 -0.0090 ( 45.20%) -0.6723* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0078 -0.0121 0.0050 35. (0.00022) BD*( 1) B 1 - H 5 ( 54.81%) 0.7404* B 1 s( 24.97%)p 3.00( 74.96%)d 0.00( 0.07%) 0.0000 0.4997 0.0000 0.0000 -0.3881 0.0001 -0.7251 0.0001 -0.2706 0.0001 0.0173 0.0064 0.0120 -0.0115 -0.0094 ( 45.19%) -0.6722* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0068 0.0128 0.0047 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 ======================================================================================== None exceeding thresholds 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4B) 1. BD ( 1) B 1 - H 2 1.99967 -0.10225 2. BD ( 1) B 1 - H 3 1.99968 -0.10254 3. BD ( 1) B 1 - H 4 1.99968 -0.10259 4. BD ( 1) B 1 - H 5 1.99968 -0.10218 5. CR ( 1) B 1 1.99968 -6.33083 6. RY*( 1) B 1 0.00000 0.99128 7. RY*( 2) B 1 0.00000 3.83379 8. RY*( 3) B 1 0.00000 0.66946 9. RY*( 4) B 1 0.00000 0.66955 10. RY*( 5) B 1 0.00000 0.66963 11. RY*( 6) B 1 0.00000 2.12110 12. RY*( 7) B 1 0.00000 1.96263 13. RY*( 8) B 1 0.00000 1.93639 14. RY*( 9) B 1 0.00000 2.09787 15. RY*( 10) B 1 0.00000 2.26756 16. RY*( 1) H 2 0.00012 1.05673 17. RY*( 2) H 2 0.00003 2.50330 18. RY*( 3) H 2 0.00003 2.50320 19. RY*( 4) H 2 0.00000 3.09640 20. RY*( 1) H 3 0.00012 1.05682 21. RY*( 2) H 3 0.00003 2.50336 22. RY*( 3) H 3 0.00003 2.50321 23. RY*( 4) H 3 0.00000 3.09661 24. RY*( 1) H 4 0.00012 1.05672 25. RY*( 2) H 4 0.00003 2.50344 26. RY*( 3) H 4 0.00003 2.50329 27. RY*( 4) H 4 0.00000 3.09692 28. RY*( 1) H 5 0.00012 1.05715 29. RY*( 2) H 5 0.00003 2.50308 30. RY*( 3) H 5 0.00003 2.50281 31. RY*( 4) H 5 0.00000 3.09528 32. BD*( 1) B 1 - H 2 0.00022 0.65161 33. BD*( 1) B 1 - H 3 0.00022 0.65197 34. BD*( 1) B 1 - H 4 0.00022 0.65219 35. BD*( 1) B 1 - H 5 0.00022 0.65091 ------------------------------- Total Lewis 9.99838 ( 99.9838%) Valence non-Lewis 0.00087 ( 0.0087%) Rydberg non-Lewis 0.00075 ( 0.0075%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 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 --- -54.1756 -43.6088 -41.4772 -0.0012 -0.0009 -0.0009 Low frequencies --- 1120.6007 1121.2194 1121.8815 Diagonal vibrational polarizability: 3.4991147 3.5075935 3.5054836 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 -- 1120.5995 1121.2191 1121.8803 Red. masses -- 1.1933 1.1931 1.1929 Frc consts -- 0.8829 0.8837 0.8846 IR Inten -- 44.2677 44.2327 44.2099 Atom AN X Y Z X Y Z X Y Z 1 5 0.04 0.07 0.11 0.06 0.09 -0.08 0.11 -0.07 0.01 2 1 -0.16 -0.32 0.08 -0.28 -0.39 -0.04 -0.51 0.32 0.02 3 1 -0.17 -0.33 -0.48 0.16 -0.38 0.21 -0.02 0.34 -0.22 4 1 -0.19 -0.32 -0.48 -0.44 -0.12 0.26 -0.20 -0.16 0.17 5 1 0.08 0.16 -0.29 -0.10 -0.07 0.49 -0.53 0.29 -0.04 4 5 6 A A A Frequencies -- 1238.4528 1238.4885 2283.4839 Red. masses -- 1.0078 1.0078 1.1007 Frc consts -- 0.9107 0.9108 3.3817 IR Inten -- 0.0006 0.0002 476.9179 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.07 0.05 2 1 -0.04 0.50 0.00 0.50 0.04 -0.01 0.00 0.02 -0.31 3 1 0.01 -0.50 -0.02 0.18 -0.01 0.47 -0.10 0.02 0.05 4 1 -0.26 0.01 0.42 -0.34 -0.30 -0.21 0.06 -0.06 0.04 5 1 0.29 0.00 -0.41 -0.34 0.27 -0.25 -0.42 -0.78 -0.29 7 8 9 A A A Frequencies -- 2287.2759 2290.1153 2294.4302 Red. masses -- 1.1008 1.1033 1.0172 Frc consts -- 3.3931 3.4092 3.1551 IR Inten -- 476.2114 486.2796 51.8689 Atom AN X Y Z X Y Z X Y Z 1 5 0.03 0.03 -0.09 0.09 -0.05 0.01 0.00 -0.03 0.01 2 1 0.03 0.02 0.85 0.02 -0.01 -0.15 0.01 0.00 0.40 3 1 -0.38 0.00 0.13 -0.68 -0.04 0.27 0.49 0.01 -0.19 4 1 0.14 -0.19 0.06 -0.32 0.52 -0.22 -0.36 0.55 -0.23 5 1 -0.09 -0.17 -0.09 0.06 0.05 0.02 -0.12 -0.24 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 15.04061 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 14.72461 14.72660 14.73757 X 1.00000 -0.00027 0.00004 Y 0.00027 1.00000 0.00014 Z -0.00004 -0.00014 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 5.88225 5.88145 5.87708 Rotational constants (GHZ): 122.56631 122.54972 122.45857 Zero-point vibrational energy 89695.7 (Joules/Mol) 21.43778 (Kcal/Mol) Vibrational temperatures: 1612.29 1613.18 1614.13 1781.86 1781.91 (Kelvin) 3285.42 3290.88 3294.96 3301.17 Zero-point correction= 0.034163 (Hartree/Particle) Thermal correction to Energy= 0.037094 Thermal correction to Enthalpy= 0.038038 Thermal correction to Gibbs Free Energy= 0.014217 Sum of electronic and zero-point Energies= -27.215763 Sum of electronic and thermal Energies= -27.212832 Sum of electronic and thermal Enthalpies= -27.211888 Sum of electronic and thermal Free Energies= -27.235709 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.277 7.126 50.136 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.071 Rotational 0.889 2.981 15.821 Vibrational 21.499 1.164 0.244 Q Log10(Q) Ln(Q) Total Bot 0.288783D-06 -6.539428 -15.057589 Total V=0 0.149471D+10 9.174556 21.125195 Vib (Bot) 0.196828D-15 -15.705914 -36.164202 Vib (V=0) 0.101876D+01 0.008070 0.018581 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229273D+07 6.360353 14.645254 Rotational 0.639930D+03 2.806133 6.461359 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000044918 0.000052588 -0.000496259 2 1 0.000188924 -0.000006955 -0.000062706 3 1 -0.000059264 0.000182779 0.000215002 4 1 -0.000049566 -0.000232844 0.000257673 5 1 -0.000035176 0.000004432 0.000086290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496259 RMS 0.000183602 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000290060 RMS 0.000116539 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.18524 R2 0.00284 0.13919 R3 0.00284 0.02764 0.13932 R4 0.00294 -0.00898 -0.03256 0.06297 R5 0.00294 -0.03255 -0.00896 0.03528 0.06299 A1 0.00258 0.01454 -0.01272 -0.00196 0.00485 A2 0.00258 -0.01272 0.01455 0.00485 -0.00196 A3 0.00049 -0.01295 -0.01296 0.03150 0.03151 A4 0.00243 -0.03279 -0.04096 0.03053 0.03722 A5 0.00243 -0.04094 -0.03281 0.03722 0.03054 A6 0.00072 0.04216 0.04218 -0.01225 -0.01224 D1 0.00140 -0.01198 0.00187 0.00402 0.00437 D2 0.00644 -0.02657 0.00394 0.02808 0.02427 D3 -0.00140 -0.00186 0.01199 -0.00436 -0.00401 D4 -0.00644 -0.00393 0.02659 -0.02426 -0.02808 D5 0.00253 -0.01043 0.03130 -0.00775 -0.00731 D6 -0.00253 -0.03127 0.01045 0.00730 0.00774 A1 A2 A3 A4 A5 A1 0.04800 A2 -0.01835 0.04800 A3 -0.01237 -0.01237 0.07213 A4 0.00174 -0.00490 0.04037 0.04057 A5 -0.00491 0.00174 0.04037 0.03687 0.04058 A6 -0.00503 -0.00503 0.01349 -0.01197 -0.01198 D1 -0.00225 -0.02967 0.00945 0.00477 0.00673 D2 -0.00283 0.01031 0.03091 0.02457 0.03060 D3 0.02966 0.00225 -0.00945 -0.00673 -0.00477 D4 -0.01031 0.00282 -0.03092 -0.03061 -0.02458 D5 -0.00073 0.01410 -0.02064 -0.01440 -0.00825 D6 -0.01410 0.00073 0.02063 0.00824 0.01439 A6 D1 D2 D3 D4 A6 0.03000 D1 0.00009 0.03708 D2 -0.00089 0.00514 0.03499 D3 -0.00009 -0.01538 -0.00018 0.03708 D4 0.00089 -0.00018 -0.02201 0.00513 0.03499 D5 -0.00099 -0.00055 0.00362 0.00668 0.01157 D6 0.00100 0.00668 0.01156 -0.00055 0.00362 D5 D6 D5 0.01783 D6 0.00087 0.01782 ITU= 0 Eigenvalues --- 0.02297 0.03332 0.04391 0.07603 0.08245 Eigenvalues --- 0.14009 0.15339 0.18694 0.30967 Angle between quadratic step and forces= 45.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00079230 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34130 0.00019 0.00000 0.00077 0.00077 2.34207 R2 2.34053 0.00024 0.00000 0.00154 0.00154 2.34206 R3 2.34014 0.00029 0.00000 0.00192 0.00192 2.34206 R4 3.82413 0.00001 0.00000 0.00045 0.00045 3.82458 R5 3.82376 0.00003 0.00000 0.00081 0.00081 3.82458 A1 1.91008 0.00002 0.00000 0.00055 0.00055 1.91064 A2 1.91031 0.00001 0.00000 0.00033 0.00033 1.91064 A3 1.91242 -0.00007 0.00000 -0.00179 -0.00179 1.91063 A4 0.61556 -0.00008 0.00000 -0.00008 -0.00008 0.61548 A5 0.61564 -0.00008 0.00000 -0.00016 -0.00016 0.61548 A6 1.04726 0.00010 0.00000 -0.00007 -0.00007 1.04720 D1 2.09226 0.00007 0.00000 0.00213 0.00213 2.09439 D2 -2.09617 0.00004 0.00000 0.00178 0.00178 -2.09439 D3 -2.09237 -0.00006 0.00000 -0.00202 -0.00202 -2.09439 D4 2.09620 -0.00004 0.00000 -0.00181 -0.00181 2.09439 D5 0.61385 0.00008 0.00000 0.00163 0.00163 0.61548 D6 -0.61389 -0.00007 0.00000 -0.00159 -0.00159 -0.61548 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.001799 0.001800 YES RMS Displacement 0.000793 0.001200 YES Predicted change in Energy=-9.495387D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.239 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.2386 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.2384 -DE/DX = 0.0003 ! ! R4 R(3,5) 2.0236 -DE/DX = 0.0 ! ! R5 R(4,5) 2.0234 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4398 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4525 -DE/DX = 0.0 ! ! A3 A(3,1,4) 109.5737 -DE/DX = -0.0001 ! ! A4 A(1,3,5) 35.2693 -DE/DX = -0.0001 ! ! A5 A(1,4,5) 35.2737 -DE/DX = -0.0001 ! ! A6 A(3,5,4) 60.0038 -DE/DX = 0.0001 ! ! D1 D(2,1,3,5) 119.8777 -DE/DX = 0.0001 ! ! D2 D(4,1,3,5) -120.1018 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -119.8841 -DE/DX = -0.0001 ! ! D4 D(3,1,4,5) 120.1032 -DE/DX = 0.0 ! ! D5 D(1,3,5,4) 35.1711 -DE/DX = 0.0001 ! ! D6 D(1,4,5,3) -35.1732 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-126|Freq|RB3LYP|6-31G(d,p)|B1H4(1-)|CD1017| 22-Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||B_opt||-1,1|B,2.6437659168,-0.8885932857,0.000792117| H,3.7010538783,-0.8924154812,-0.6450802163|H,2.5919023278,0.1320029254 ,0.7005837255|H,2.5998316429,-1.8914846254,0.725906687|H,1.6832603542, -0.9022312591,-0.7826075633||Version=EM64W-G09RevD.01|State=1-A|HF=-27 .2499259|RMSD=4.503e-010|RMSF=1.836e-004|ZeroPoint=0.0341633|Thermal=0 .037094|Dipole=0.0002635,-0.0001614,0.0013182|DipoleDeriv=0.2984906,0. 0000363,0.0004308,0.0000357,0.2986175,0.0000616,0.0004302,0.00006,0.29 85938,-0.5110213,0.0012595,0.2094511,0.0012541,-0.1678205,-0.0007689,0 .2095657,-0.0007726,-0.2956583,-0.168434,0.0162195,0.0110446,0.0163279 ,-0.4868409,-0.2190643,0.0111083,-0.2188805,-0.3180289,-0.1681483,-0.0 134961,0.0096808,-0.0135949,-0.4758734,0.2230581,0.0097452,0.2228775,- 0.3290509,-0.4508869,-0.0040192,-0.2306073,-0.0040228,-0.1680827,-0.00 32865,-0.2308494,-0.0032845,-0.3558556|Polar=20.0136449,0.0011498,20.0 117516,0.0074731,0.0014137,20.0126202|PG=C01 [X(B1H4)]|NImag=0||0.3003 1482,0.00001073,0.30209181,-0.00029177,-0.00013388,0.30113572,-0.12740 161,0.00034745,0.05878880,0.14291883,0.00035044,-0.03124365,-0.0002107 5,-0.00041236,0.02948301,0.05876156,-0.00020885,-0.06711529,-0.0692906 4,0.00025149,0.07178509,-0.03139914,0.00457965,0.00313799,-0.00010210, 0.01542274,0.01032569,0.02969085,0.00458177,-0.12123064,-0.06170037,0. 00225624,0.00069566,-0.00108302,-0.00541432,0.13548935,0.00314070,-0.0 6172722,-0.07352503,0.00169003,-0.00908134,-0.00673249,-0.00371640,0.0 7275396,0.07933785,-0.03131290,-0.00381868,0.00276028,0.00003770,-0.01 516702,0.01070235,0.00027977,0.00065679,-0.00064337,0.02959264,-0.0038 2167,-0.11828832,0.06295697,-0.00221849,0.00081083,0.00097162,-0.00054 667,-0.01550009,0.00911978,0.00451490,0.13199672,0.00276352,0.06297995 ,-0.07671306,0.00167250,0.00890221,-0.00698276,-0.00055820,-0.00850924 ,0.00911837,-0.00326621,-0.07420714,0.08308589,-0.11020117,-0.00111915 ,-0.06439531,-0.01545282,-0.00019379,-0.01049896,0.00153061,-0.0020804 9,-0.00047096,0.00140279,0.00207192,-0.00061162,0.12272059,-0.00112127 ,-0.03132920,-0.00091198,0.00002715,0.00025414,0.00006876,-0.01404140, 0.00054571,-0.01106519,0.01381401,0.00098086,0.01083422,0.00132151,0.0 2954848,-0.06437401,-0.00091000,-0.08378234,0.00713931,0.00013839,0.00 904545,-0.00918908,-0.00146134,-0.00819870,-0.00955306,0.00115876,-0.0 0850844,0.07597684,0.00107418,0.09144403||0.00004492,-0.00005259,0.000 49626,-0.00018892,0.00000696,0.00006271,0.00005926,-0.00018278,-0.0002 1500,0.00004957,0.00023284,-0.00025767,0.00003518,-0.00000443,-0.00008 629|||@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:12:41 2018.