Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4916. 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 23-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vp1216\1styearlab\VishaliPala_bh4-.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; ----------------- bh4- optimisation ----------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 B -1.08359 0.387 0. H -0.04622 -0.05733 -0.34471 H -1.90891 1.19658 -0.23627 H -1.56664 -0.68902 0.03527 H -0.96422 0.82545 0.8041 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(1,5) 0.9236 estimate D2E/DX2 ! ! A1 A(2,1,3) 144.5613 estimate D2E/DX2 ! ! A2 A(2,1,4) 91.4468 estimate D2E/DX2 ! ! A3 A(2,1,5) 108.63 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.2 estimate D2E/DX2 ! ! A5 A(3,1,5) 86.5041 estimate D2E/DX2 ! ! A6 A(4,1,5) 117.3722 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -151.3663 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 147.2243 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -101.8027 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 110.9731 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.083591 0.386997 0.000000 2 1 0 -0.046216 -0.057332 -0.344710 3 1 0 -1.908907 1.196583 -0.236273 4 1 0 -1.566642 -0.689023 0.035266 5 1 0 -0.964219 0.825448 0.804103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 2.248038 0.000000 4 H 1.180000 1.689707 1.935558 0.000000 5 H 0.923618 1.715167 1.453464 1.802122 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 0.008561 -0.027174 -0.034811 2 1 0 -1.030920 -0.511851 -0.312240 3 1 0 1.112794 0.158340 -0.407175 4 1 0 -0.508080 0.998723 0.235404 5 1 0 0.383399 -0.509343 0.658066 --------------------------------------------------------------------- Rotational constants (GHZ): 216.8537831 144.5531685 117.7909400 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 11.3797458320 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= 8.49D-03 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=1084249. 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) = -27.1471298781 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.9856 ********************************************************************** 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 -- -6.36754 -0.25310 -0.08462 -0.02046 0.03400 Alpha virt. eigenvalues -- 0.37853 0.44295 0.48819 0.50519 0.62980 Alpha virt. eigenvalues -- 0.67503 0.69629 0.83924 1.07587 1.20134 Alpha virt. eigenvalues -- 1.30269 1.44206 1.46585 1.63989 1.74757 Alpha virt. eigenvalues -- 2.10091 2.27340 2.41542 2.48581 2.58890 Alpha virt. eigenvalues -- 2.66078 2.72484 2.95420 3.14830 3.25065 Alpha virt. eigenvalues -- 3.42271 3.49915 3.64456 3.97869 4.34724 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -6.36754 -0.25310 -0.08462 -0.02046 0.03400 1 1 B 1S 0.99203 -0.20017 0.01303 0.00143 0.00478 2 2S 0.05733 0.26412 -0.02646 0.01079 -0.01554 3 2PX -0.00015 0.03762 0.33931 0.08204 -0.01815 4 2PY 0.00042 -0.02722 -0.08532 0.32682 0.10004 5 2PZ -0.00097 0.06024 0.07044 -0.13022 0.32887 6 3S -0.02467 0.12833 -0.01666 -0.01505 0.00607 7 3PX -0.00007 0.00406 0.08705 0.02164 -0.00884 8 3PY -0.00021 -0.00617 -0.02740 0.14451 0.07313 9 3PZ -0.00165 -0.00871 0.02514 -0.06113 0.21669 10 4XX -0.01025 0.00643 0.00025 0.00582 -0.02237 11 4YY -0.01086 -0.00281 -0.01019 0.00600 0.01082 12 4ZZ -0.01097 -0.00438 0.00745 -0.00819 0.00919 13 4XY 0.00029 -0.00139 -0.00360 -0.00600 -0.01883 14 4XZ -0.00025 0.00200 -0.00082 -0.01517 0.00609 15 4YZ 0.00031 -0.00314 -0.01278 0.01222 -0.00449 16 2 H 1S -0.00067 0.12349 -0.20577 -0.13238 -0.15765 17 2S 0.00388 0.11104 -0.25904 -0.18187 -0.28056 18 3PX 0.00034 0.00817 -0.00328 -0.00509 -0.00375 19 3PY 0.00005 0.00383 -0.00659 0.00336 0.00126 20 3PZ 0.00008 0.00323 -0.00172 -0.00386 0.00569 21 3 H 1S -0.00077 0.14596 0.16218 0.15536 -0.16769 22 2S 0.00367 0.12586 0.18970 0.24763 -0.31156 23 3PX -0.00026 -0.00856 -0.00259 -0.00478 0.00342 24 3PY 0.00005 -0.00284 -0.00402 0.00502 0.00268 25 3PZ -0.00002 0.00539 0.00563 -0.00040 0.00545 26 4 H 1S -0.00048 0.12197 -0.15389 0.18697 0.16396 27 2S 0.00483 0.11591 -0.18968 0.27000 0.24270 28 3PX 0.00035 0.00411 0.00332 0.00468 0.00226 29 3PY -0.00045 -0.00910 0.00517 -0.00043 -0.00318 30 3PZ -0.00003 -0.00187 0.00306 -0.00391 0.00428 31 5 H 1S 0.00182 0.21454 0.14385 -0.18036 0.15659 32 2S 0.00593 0.16354 0.12476 -0.18513 0.18051 33 3PX -0.00108 -0.00537 0.00446 0.00720 -0.00489 34 3PY 0.00117 0.00933 0.00441 0.00088 0.00829 35 3PZ -0.00153 -0.01425 -0.00888 0.00836 -0.00048 6 7 8 9 10 V V V V V Eigenvalues -- 0.37853 0.44295 0.48819 0.50519 0.62980 1 1 B 1S 0.06878 0.09862 -0.09942 -0.07646 -0.01042 2 2S -0.05900 -0.12421 0.11920 0.09459 -0.36769 3 2PX -0.03303 -0.02161 -0.23840 0.17781 -0.56936 4 2PY 0.09884 -0.15364 -0.03141 0.05061 0.49531 5 2PZ 0.15772 -0.01615 0.01626 -0.02312 -0.47259 6 3S -0.69962 -1.50434 3.10521 3.48340 0.40468 7 3PX -0.07179 0.26302 -1.69442 2.64565 0.86159 8 3PY 0.41455 -1.62989 -0.78582 -0.69153 -0.17093 9 3PZ 1.00300 0.27788 0.90863 1.25152 0.24099 10 4XX 0.00467 -0.02327 0.02662 0.02370 -0.01743 11 4YY -0.01436 -0.01202 0.01743 0.01101 -0.00249 12 4ZZ -0.00389 -0.01132 0.00810 0.00736 -0.01232 13 4XY 0.01155 -0.00565 0.00147 0.00374 0.00919 14 4XZ -0.00171 -0.00672 -0.01113 0.00623 -0.00230 15 4YZ 0.00344 -0.00126 -0.00045 -0.00162 0.01899 16 2 H 1S 0.11133 -0.04478 0.03180 0.04362 0.05097 17 2S 1.04261 0.04649 -2.43714 0.99554 0.08853 18 3PX -0.00481 -0.00036 -0.00316 0.00619 0.01438 19 3PY 0.00189 -0.00212 -0.00203 -0.00836 0.01074 20 3PZ 0.00998 0.00626 0.00802 -0.00586 -0.00360 21 3 H 1S 0.10807 0.00345 0.05943 0.04946 -0.11070 22 2S 1.04758 0.93212 1.07792 -2.30008 -0.48292 23 3PX 0.00333 0.00169 -0.00347 0.00320 0.00916 24 3PY 0.00687 -0.00959 -0.00305 0.00371 0.01043 25 3PZ 0.00941 -0.00098 -0.01158 0.00187 -0.01056 26 4 H 1S -0.06991 0.06113 0.05214 0.05199 0.08699 27 2S -0.57016 2.14222 -1.12005 0.06130 -0.29144 28 3PX -0.00242 -0.00182 -0.00337 0.00975 0.01059 29 3PY -0.00021 -0.00564 -0.00333 0.00017 -0.01648 30 3PZ 0.00703 0.00307 0.00640 0.00640 -0.01036 31 5 H 1S -0.07346 -0.08796 -0.03029 -0.04433 -0.28386 32 2S -0.50741 -0.64626 -1.93535 -3.45651 0.77748 33 3PX 0.00246 0.00343 -0.00566 0.00869 -0.01109 34 3PY 0.00572 -0.01156 -0.00724 -0.00649 0.00635 35 3PZ 0.00857 -0.00380 0.01084 0.01158 -0.00271 11 12 13 14 15 V V V V V Eigenvalues -- 0.67503 0.69629 0.83924 1.07587 1.20134 1 1 B 1S 0.00478 0.01346 -0.08939 -0.01791 -0.02188 2 2S 0.09649 0.06011 -1.60465 0.45981 0.62000 3 2PX -0.71356 -0.15262 0.11984 0.04296 0.12422 4 2PY -0.57767 0.62970 -0.15696 -0.20833 0.53790 5 2PZ 0.29944 0.81928 0.21469 -0.44777 -0.14857 6 3S 0.00335 -0.24274 5.41066 -0.77888 -1.18364 7 3PX 1.56939 0.31331 -0.10241 -0.05257 -0.29576 8 3PY 0.53215 -0.68695 0.13311 0.38149 -1.22058 9 3PZ -0.16772 -0.69102 0.55017 0.80891 0.31951 10 4XX -0.00584 -0.02784 -0.19263 -0.30780 -0.11400 11 4YY 0.00937 0.01739 -0.07321 0.18491 -0.14067 12 4ZZ 0.00249 -0.00128 0.02006 0.08815 0.18916 13 4XY 0.00945 -0.02948 0.03656 -0.26512 0.12045 14 4XZ 0.03592 0.00494 -0.02812 0.05295 0.26824 15 4YZ 0.00071 0.00107 0.01847 -0.04220 -0.15955 16 2 H 1S 0.22630 -0.12690 -0.27947 -0.58463 0.22820 17 2S 0.44226 0.36645 -0.77788 1.25335 -0.49394 18 3PX 0.02926 -0.01334 0.01120 0.06593 -0.01796 19 3PY 0.00648 0.00174 -0.01609 0.01988 0.02839 20 3PZ 0.00619 0.00578 0.00414 -0.00340 -0.02043 21 3 H 1S -0.23250 -0.11726 -0.25263 -0.57936 -0.58555 22 2S -0.32134 0.19697 -0.61589 1.20664 1.28274 23 3PX 0.03285 0.01276 -0.01724 -0.06285 -0.06323 24 3PY 0.00397 0.00583 0.01530 -0.02380 0.02542 25 3PZ -0.00401 0.00551 -0.01274 0.00392 0.01984 26 4 H 1S -0.03379 0.24548 -0.27101 0.42068 -0.77090 27 2S 0.29713 -0.07196 -1.17116 -0.83305 1.64938 28 3PX -0.00185 0.01508 0.01668 -0.01968 0.05547 29 3PY 0.00016 -0.02465 0.00473 0.03511 -0.06067 30 3PZ 0.00314 0.00055 0.02290 -0.01224 -0.03784 31 5 H 1S 0.09256 0.08485 -0.08141 0.20466 0.26349 32 2S -0.53944 -0.25829 -1.96290 -0.66670 -0.86707 33 3PX -0.01296 -0.00284 -0.02643 0.03245 0.05503 34 3PY -0.01242 0.01061 0.01373 -0.04956 -0.01238 35 3PZ 0.00923 0.01696 0.00344 0.02353 0.06773 16 17 18 19 20 V V V V V Eigenvalues -- 1.30269 1.44206 1.46585 1.63989 1.74757 1 1 B 1S -0.02302 0.01869 0.04584 -0.07897 -0.00070 2 2S 0.68390 -0.87652 -0.71715 0.00374 0.00680 3 2PX -0.60862 -0.17780 -0.10408 0.02878 -0.17765 4 2PY 0.00925 0.03499 0.09087 -0.02414 -0.09531 5 2PZ 0.04266 -0.12470 -0.14360 0.15681 0.02827 6 3S -1.72854 3.41158 2.43432 0.94124 0.01220 7 3PX 1.67622 0.72387 0.48611 -0.07433 -0.57652 8 3PY -0.03338 -0.29576 -0.34075 0.09373 -0.11506 9 3PZ -0.11994 0.72585 0.57136 0.05215 0.01221 10 4XX -0.03988 0.32112 -0.10216 0.38941 -0.09893 11 4YY -0.17501 -0.42664 0.33229 0.22153 0.20149 12 4ZZ 0.17550 0.13198 -0.17118 -0.70080 -0.09059 13 4XY -0.01223 -0.47423 0.15112 -0.20468 0.26025 14 4XZ -0.23375 0.27728 0.02949 0.09159 0.70702 15 4YZ -0.19422 -0.09230 -0.59989 -0.21182 0.22998 16 2 H 1S -0.84463 0.03048 0.16738 -0.27470 -0.53097 17 2S 1.94319 -0.24691 -0.28822 -0.13507 -0.14165 18 3PX 0.06997 -0.04978 -0.01437 -0.03543 0.15462 19 3PY 0.06165 0.12915 -0.07450 0.09653 -0.04643 20 3PZ 0.04738 -0.06752 0.04857 0.12927 -0.19426 21 3 H 1S 0.49590 0.29740 0.33274 -0.32040 0.51282 22 2S -1.09914 -1.00125 -0.69863 -0.04643 0.14650 23 3PX 0.03185 0.07236 0.02202 0.01270 0.12297 24 3PY 0.02569 -0.09210 0.12631 -0.03322 0.11355 25 3PZ -0.04755 0.01725 -0.05902 0.18168 0.19676 26 4 H 1S -0.54081 0.10499 0.20950 -0.40337 0.01778 27 2S 1.24666 -0.53473 -0.34756 -0.16747 -0.07801 28 3PX -0.01345 -0.11192 0.04460 -0.04751 0.02916 29 3PY -0.08347 -0.04217 0.07580 -0.04992 0.02271 30 3PZ -0.01932 -0.00328 -0.10699 -0.14665 -0.03562 31 5 H 1S -0.02999 0.43246 0.49236 -0.37130 -0.06527 32 2S 0.08271 -2.24310 -1.77448 -0.13830 0.06965 33 3PX -0.05921 0.12148 -0.00581 0.06472 -0.00758 34 3PY -0.02187 -0.04162 -0.15480 -0.02326 0.01500 35 3PZ 0.03149 0.11377 0.11645 -0.17353 0.02245 21 22 23 24 25 V V V V V Eigenvalues -- 2.10091 2.27340 2.41542 2.48581 2.58890 1 1 B 1S -0.01662 0.02153 0.02825 0.00320 0.01800 2 2S 0.06273 -0.15816 -0.12383 0.00167 0.03824 3 2PX 0.03622 -0.11697 -0.08256 0.01306 -0.06255 4 2PY -0.16247 0.14368 0.02552 0.01308 0.04303 5 2PZ -0.04591 -0.19353 -0.10635 -0.04435 0.00619 6 3S 0.05389 0.10340 0.05718 -0.06780 -0.28874 7 3PX 0.26222 -0.00874 -0.25902 -0.21096 -0.23260 8 3PY -0.10640 -0.01564 0.14437 -0.06705 0.16962 9 3PZ -0.01089 -0.06785 -0.05464 -0.04487 -0.24188 10 4XX 0.35857 0.24944 0.04296 0.11965 -0.09213 11 4YY -0.54715 0.02239 0.11260 -0.13558 -0.12511 12 4ZZ 0.11989 -0.31936 -0.11794 0.00848 0.36902 13 4XY 0.45264 0.23412 0.06577 0.20903 0.00260 14 4XZ 0.02705 -0.19604 -0.07774 0.06245 -0.03693 15 4YZ -0.31850 0.39313 0.23689 0.00607 -0.35835 16 2 H 1S -0.34227 -0.22963 -0.14935 -0.22962 0.09990 17 2S 0.30239 0.10230 0.01777 0.10220 -0.17599 18 3PX 0.08580 0.04066 0.21558 -0.11353 0.03008 19 3PY -0.04823 0.10099 -0.38803 0.55272 -0.41337 20 3PZ 0.17493 0.05067 0.51072 0.22701 0.04720 21 3 H 1S -0.41480 -0.14420 0.06544 -0.04835 0.01823 22 2S 0.08834 0.07512 0.06205 0.15983 0.08817 23 3PX -0.11190 -0.13867 0.08351 0.06996 0.24733 24 3PY 0.14491 0.40635 -0.33402 -0.22025 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0.00000 0.00000 0.00000 0.07116 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10037 10 4XX -0.00210 0.00219 0.00000 0.00000 0.00000 11 4YY -0.00187 -0.00173 0.00000 0.00000 0.00000 12 4ZZ -0.00180 -0.00320 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 -0.00182 0.02245 0.05288 0.01511 0.00803 17 2S -0.00511 0.04127 0.05986 0.02041 0.01369 18 3PX -0.00010 0.00099 0.00048 0.00067 0.00006 19 3PY -0.00003 0.00025 0.00062 0.00025 0.00002 20 3PZ -0.00001 0.00009 0.00017 0.00006 0.00062 21 3 H 1S -0.00178 0.02214 0.05858 0.00209 0.01428 22 2S -0.00442 0.03823 0.06462 0.00344 0.02608 23 3PX -0.00011 0.00107 0.00085 0.00010 0.00029 24 3PY -0.00001 0.00005 0.00015 0.00065 -0.00001 25 3PZ -0.00003 0.00019 0.00054 -0.00001 0.00054 26 4 H 1S -0.00162 0.02054 0.01267 0.06227 0.00490 27 2S -0.00423 0.03727 0.01344 0.07928 0.00637 28 3PX -0.00001 0.00022 0.00020 0.00048 0.00006 29 3PY -0.00010 0.00109 0.00051 0.00026 0.00022 30 3PZ -0.00001 0.00008 0.00005 0.00020 0.00051 31 5 H 1S -0.00687 0.04290 0.01748 0.03517 0.08072 32 2S -0.00724 0.04640 0.00865 0.02134 0.05441 33 3PX -0.00001 0.00035 0.00074 0.00039 0.00089 34 3PY -0.00010 0.00071 0.00043 0.00012 0.00156 35 3PZ -0.00028 0.00156 0.00099 0.00172 0.00022 6 7 8 9 10 6 3S 0.03524 7 3PX 0.00000 0.01628 8 3PY 0.00000 0.00000 0.05404 9 3PZ 0.00000 0.00000 0.00000 0.10281 10 4XX 0.00107 0.00000 0.00000 0.00000 0.00136 11 4YY 0.00007 0.00000 0.00000 0.00000 -0.00008 12 4ZZ -0.00030 0.00000 0.00000 0.00000 -0.00011 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 0.01391 0.01531 0.00975 0.00699 0.00279 17 2S 0.02711 0.02564 0.02050 0.01661 0.00526 18 3PX 0.00026 -0.00001 0.00013 0.00005 0.00005 19 3PY 0.00006 0.00007 0.00020 0.00000 0.00001 20 3PZ 0.00003 0.00002 0.00000 0.00043 -0.00004 21 3 H 1S 0.00869 0.01685 0.00070 0.01250 0.00493 22 2S 0.01013 0.02907 0.00136 0.03080 0.00856 23 3PX 0.00023 0.00000 0.00002 0.00011 0.00009 24 3PY 0.00001 0.00002 0.00033 0.00000 0.00001 25 3PZ 0.00005 0.00005 0.00000 0.00038 -0.00004 26 4 H 1S 0.01123 0.00415 0.03399 0.00404 -0.00064 27 2S 0.02130 0.00668 0.06581 0.00857 -0.00244 28 3PX 0.00005 0.00010 0.00010 0.00001 0.00000 29 3PY 0.00028 0.00006 -0.00002 0.00003 -0.00001 30 3PZ 0.00001 0.00001 0.00002 0.00039 0.00001 31 5 H 1S 0.02420 0.00292 0.00920 0.03106 -0.00164 32 2S 0.03609 0.00267 0.01041 0.04338 -0.00387 33 3PX 0.00009 0.00020 0.00004 0.00012 0.00003 34 3PY 0.00015 0.00002 0.00018 0.00020 -0.00004 35 3PZ 0.00034 0.00006 0.00017 -0.00018 0.00001 11 12 13 14 15 11 4YY 0.00077 12 4ZZ 0.00007 0.00069 13 4XY 0.00000 0.00000 0.00081 14 4XZ 0.00000 0.00000 0.00000 0.00054 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00069 16 2 H 1S -0.00025 -0.00059 0.00209 0.00040 0.00017 17 2S -0.00139 -0.00258 0.00109 0.00013 0.00008 18 3PX -0.00002 -0.00001 0.00005 0.00002 -0.00001 19 3PY -0.00001 -0.00001 0.00000 -0.00001 -0.00001 20 3PZ 0.00000 -0.00001 -0.00002 -0.00004 0.00001 21 3 H 1S -0.00064 -0.00062 0.00028 0.00127 -0.00001 22 2S -0.00304 -0.00301 0.00022 0.00069 -0.00003 23 3PX -0.00001 -0.00003 0.00000 0.00003 0.00000 24 3PY 0.00001 0.00000 -0.00003 -0.00001 -0.00002 25 3PZ 0.00000 -0.00001 -0.00001 0.00002 -0.00001 26 4 H 1S 0.00323 -0.00041 0.00194 0.00020 0.00083 27 2S 0.00521 -0.00142 0.00091 0.00009 0.00036 28 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 29 3PY 0.00003 -0.00001 0.00003 -0.00001 0.00001 30 3PZ 0.00000 0.00001 -0.00001 -0.00002 -0.00004 31 5 H 1S -0.00091 0.00268 0.00090 0.00194 0.00338 32 2S -0.00092 0.00339 0.00021 0.00041 0.00067 33 3PX 0.00001 0.00001 -0.00001 -0.00007 0.00002 34 3PY 0.00000 0.00003 -0.00003 0.00002 -0.00003 35 3PZ -0.00009 0.00000 0.00000 0.00002 0.00004 16 17 18 19 20 16 2 H 1S 0.19994 17 2S 0.17816 0.38248 18 3PX 0.00000 0.00000 0.00024 19 3PY 0.00000 0.00000 0.00000 0.00014 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 21 3 H 1S -0.00004 -0.00087 0.00000 0.00000 0.00000 22 2S -0.00089 0.00337 0.00003 -0.00001 0.00001 23 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 4 H 1S -0.00021 -0.00919 0.00000 0.00013 0.00002 27 2S -0.00714 -0.04849 -0.00005 0.00058 0.00008 28 3PX 0.00002 0.00013 0.00000 0.00000 0.00000 29 3PY 0.00009 0.00027 0.00000 0.00000 0.00000 30 3PZ 0.00002 0.00011 0.00000 0.00000 0.00000 31 5 H 1S -0.00019 -0.00815 0.00007 0.00000 0.00006 32 2S -0.00313 -0.02667 0.00021 0.00000 0.00025 33 3PX 0.00008 0.00030 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00003 0.00008 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.19974 22 2S 0.18413 0.42046 23 3PX 0.00000 0.00000 0.00023 24 3PY 0.00000 0.00000 0.00000 0.00011 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00018 26 4 H 1S -0.00011 -0.00424 0.00002 0.00001 0.00000 27 2S -0.00287 -0.02049 0.00013 0.00017 0.00004 28 3PX 0.00002 0.00022 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 30 3PZ 0.00001 0.00011 0.00000 0.00000 0.00000 31 5 H 1S 0.00005 -0.01914 0.00006 0.00012 0.00034 32 2S -0.00730 -0.06293 0.00003 0.00018 0.00054 33 3PX 0.00015 0.00049 0.00000 0.00000 0.00000 34 3PY 0.00006 -0.00004 0.00000 0.00000 0.00001 35 3PZ 0.00025 0.00026 0.00001 0.00001 0.00001 26 27 28 29 30 26 4 H 1S 0.20080 27 2S 0.17589 0.36248 28 3PX 0.00000 0.00000 0.00011 29 3PY 0.00000 0.00000 0.00000 0.00024 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 31 5 H 1S -0.00013 -0.00377 0.00002 0.00005 0.00001 32 2S -0.00123 -0.00852 0.00006 0.00022 0.00007 33 3PX 0.00001 0.00007 0.00000 0.00000 0.00000 34 3PY 0.00006 0.00041 0.00000 0.00000 0.00000 35 3PZ -0.00001 -0.00010 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.24755 32 2S 0.15101 0.21841 33 3PX 0.00000 0.00000 0.00025 34 3PY 0.00000 0.00000 0.00000 0.00035 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00071 Gross orbital populations: 1 1 1 B 1S 1.99070 2 2S 0.48031 3 2PX 0.58058 4 2PY 0.56484 5 2PZ 0.58123 6 3S 0.22569 7 3PX 0.15960 8 3PY 0.27810 9 3PZ 0.35869 10 4XX 0.01539 11 4YY -0.00159 12 4ZZ -0.00723 13 4XY 0.00841 14 4XZ 0.00564 15 4YZ 0.00611 16 2 H 1S 0.51401 17 2S 0.69417 18 3PX 0.00312 19 3PY 0.00226 20 3PZ 0.00187 21 3 H 1S 0.51246 22 2S 0.70399 23 3PX 0.00318 24 3PY 0.00181 25 3PZ 0.00278 26 4 H 1S 0.51917 27 2S 0.68563 28 3PX 0.00178 29 3PY 0.00320 30 3PZ 0.00164 31 5 H 1S 0.61110 32 2S 0.47722 33 3PX 0.00417 34 3PY 0.00409 35 3PZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.654780 0.375173 0.347449 0.399320 0.469760 2 H 0.375173 0.939247 0.001666 -0.063620 -0.037024 3 H 0.347449 0.001666 0.988974 -0.027015 -0.086848 4 H 0.399320 -0.063620 -0.027015 0.915510 -0.012771 5 H 0.469760 -0.037024 -0.086848 -0.012771 0.769307 Mulliken charges: 1 1 B -0.246483 2 H -0.215443 3 H -0.224226 4 H -0.211424 5 H -0.102424 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 47.2673 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1853 Y= -0.3169 Z= 0.3629 Tot= 0.5162 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.2740 YY= -13.2129 ZZ= -13.0152 XY= -0.2831 XZ= 0.3136 YZ= -0.2881 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1066 YY= -0.0455 ZZ= 0.1522 XY= -0.2831 XZ= 0.3136 YZ= -0.2881 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1187 YYY= -1.5428 ZZZ= 1.0688 XYY= 0.9610 XXY= -0.0385 XXZ= 1.6520 XZZ= -0.1887 YZZ= 0.0100 YYZ= 0.0694 XYZ= 0.6730 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.5971 YYYY= -27.7452 ZZZZ= -21.7472 XXXY= -0.9542 XXXZ= 0.9100 YYYX= -0.2807 YYYZ= -0.8281 ZZZX= 0.6227 ZZZY= -0.5938 XXYY= -10.5748 XXZZ= -9.8270 YYZZ= -8.2267 XXYZ= -0.3491 YYXZ= 0.1501 ZZXY= -0.2437 N-N= 1.137974583199D+01 E-N=-8.776934673659D+01 KE= 2.754263920794D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.367536 10.780892 2 O -0.253103 0.912787 3 O -0.084616 0.686791 4 O -0.020459 0.702448 5 O 0.034003 0.688401 6 V 0.378533 0.622704 7 V 0.442949 0.669967 8 V 0.488192 0.727279 9 V 0.505189 0.635846 10 V 0.629802 1.224228 11 V 0.675031 1.305856 12 V 0.696291 1.435058 13 V 0.839236 1.147205 14 V 1.075874 1.902635 15 V 1.201342 2.165386 16 V 1.302686 2.351988 17 V 1.442064 2.147852 18 V 1.465851 2.236786 19 V 1.639890 2.335929 20 V 1.747569 2.397774 21 V 2.100907 2.819381 22 V 2.273400 2.933347 23 V 2.415419 2.986457 24 V 2.485806 2.976725 25 V 2.588896 3.069026 26 V 2.660777 3.179275 27 V 2.724844 3.359454 28 V 2.954203 3.475351 29 V 3.148298 3.737455 30 V 3.250645 3.832292 31 V 3.422710 4.443258 32 V 3.499154 4.721592 33 V 3.644560 6.021757 34 V 3.978688 5.540165 35 V 4.347240 6.530668 Total kinetic energy from orbitals= 2.754263920794D+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: bh4- optimisation Storage needed: 3899 in NPA, 5045 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99863 -6.24383 2 B 1 S Val( 2S) 0.76282 0.44634 3 B 1 S Ryd( 3S) 0.00023 1.24899 4 B 1 S Ryd( 4S) 0.00000 3.40807 5 B 1 px Val( 2p) 0.98465 0.44082 6 B 1 px Ryd( 3p) 0.00092 0.64722 7 B 1 py Val( 2p) 0.97949 0.36611 8 B 1 py Ryd( 3p) 0.00059 0.68952 9 B 1 pz Val( 2p) 1.01708 0.35028 10 B 1 pz Ryd( 3p) 0.00251 0.72476 11 B 1 dxy Ryd( 3d) 0.00047 2.36127 12 B 1 dxz Ryd( 3d) 0.00036 2.25443 13 B 1 dyz Ryd( 3d) 0.00048 2.32152 14 B 1 dx2y2 Ryd( 3d) 0.00053 2.43373 15 B 1 dz2 Ryd( 3d) 0.00037 2.22676 16 H 2 S Val( 1S) 1.06225 0.27993 17 H 2 S Ryd( 2S) 0.00125 1.03768 18 H 2 px Ryd( 2p) 0.00026 3.07942 19 H 2 py Ryd( 2p) 0.00010 2.69346 20 H 2 pz Ryd( 2p) 0.00004 2.60263 21 H 3 S Val( 1S) 1.05809 0.28085 22 H 3 S Ryd( 2S) 0.00230 1.03651 23 H 3 px Ryd( 2p) 0.00027 3.15784 24 H 3 py Ryd( 2p) 0.00008 2.56731 25 H 3 pz Ryd( 2p) 0.00011 2.63884 26 H 4 S Val( 1S) 1.07303 0.27777 27 H 4 S Ryd( 2S) 0.00036 1.05573 28 H 4 px Ryd( 2p) 0.00009 2.71375 29 H 4 py Ryd( 2p) 0.00019 3.08909 30 H 4 pz Ryd( 2p) 0.00005 2.60338 31 H 5 S Val( 1S) 1.05052 0.43663 32 H 5 S Ryd( 2S) 0.00088 0.92657 33 H 5 px Ryd( 2p) 0.00022 2.92040 34 H 5 py Ryd( 2p) 0.00024 2.99666 35 H 5 pz Ryd( 2p) 0.00052 3.26389 WARNING: 1 low occupancy (<1.9990e) core orbital found on B 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.74914 1.99863 3.74404 0.00648 5.74914 H 2 -0.06390 0.00000 1.06225 0.00165 1.06390 H 3 -0.06085 0.00000 1.05809 0.00277 1.06085 H 4 -0.07372 0.00000 1.07303 0.00069 1.07372 H 5 -0.05238 0.00000 1.05052 0.00186 1.05238 ======================================================================= * Total * -1.00000 1.99863 7.98792 0.01345 10.00000 Natural Population -------------------------------------------------------- Core 1.99863 ( 99.9314% of 2) Valence 7.98792 ( 99.8490% of 8) Natural Minimal Basis 9.98655 ( 99.8655% of 10) Natural Rydberg Basis 0.01345 ( 0.1345% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.76)2p( 2.98) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 1.07) H 5 1S( 1.05) 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 9.97144 0.02856 1 4 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on B 1 -------------------------------------------------------- Core 1.99864 ( 99.932% of 2) Valence Lewis 7.97280 ( 99.660% of 8) ================== ============================ Total Lewis 9.97144 ( 99.714% of 10) ----------------------------------------------------- Valence non-Lewis 0.02313 ( 0.231% of 10) Rydberg non-Lewis 0.00543 ( 0.054% of 10) ================== ============================ Total non-Lewis 0.02856 ( 0.286% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99412) BD ( 1) B 1 - H 2 ( 46.84%) 0.6844* B 1 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) -0.0001 0.5190 0.0071 -0.0010 -0.6268 -0.0135 -0.4195 0.0099 -0.4000 0.0305 0.0145 0.0067 0.0023 0.0086 -0.0121 ( 53.16%) 0.7291* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0000 0.0145 0.0053 0.0016 2. (1.99253) BD ( 1) B 1 - H 3 ( 47.03%) 0.6858* B 1 s( 25.06%)p 2.99( 74.87%)d 0.00( 0.06%) 0.0000 0.5006 -0.0008 0.0017 0.6671 0.0147 0.1339 0.0008 -0.5327 0.0412 0.0015 -0.0098 -0.0018 0.0204 -0.0114 ( 52.97%) 0.7278* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0019 -0.0154 -0.0033 0.0030 3. (1.99611) BD ( 1) B 1 - H 4 ( 46.31%) 0.6805* B 1 s( 21.74%)p 3.60( 78.21%)d 0.00( 0.05%) 0.0000 0.4662 0.0054 0.0000 -0.3052 -0.0078 0.7903 -0.0033 0.2533 -0.0110 -0.0139 -0.0043 0.0113 -0.0088 -0.0085 ( 53.69%) 0.7328* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0002 0.0066 -0.0127 -0.0034 4. (1.99004) BD ( 1) B 1 - H 5 ( 47.38%) 0.6883* B 1 s( 26.09%)p 2.83( 73.84%)d 0.00( 0.07%) 0.0001 0.5107 -0.0120 -0.0007 0.2598 0.0222 -0.4245 -0.0221 0.6997 0.0115 -0.0089 0.0142 -0.0186 0.0020 0.0068 ( 52.62%) 0.7254* H 5 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0005 -0.0100 0.0141 -0.0213 5. (1.99864) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) B 1 s( 99.98%)p 0.00( 0.02%)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( 0.01%)p 1.00( 99.99%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) B 1 s( 0.01%)p 1.00( 99.99%)d 0.00( 0.00%) 10. (0.00001) RY*( 5) B 1 s( 0.14%)p99.99( 99.86%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.96%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 14. (0.00000) RY*( 9) B 1 s( 0.01%)p 3.24( 0.04%)d99.99( 99.94%) 15. (0.00000) RY*(10) B 1 s( 0.02%)p 1.53( 0.02%)d99.99( 99.96%) 16. (0.00130) RY*( 1) H 2 s( 96.22%)p 0.04( 3.78%) 0.0013 0.9809 -0.1284 0.0845 0.1191 17. (0.00007) RY*( 2) H 2 s( 0.63%)p99.99( 99.37%) 18. (0.00001) RY*( 3) H 2 s( 1.23%)p80.54( 98.77%) 19. (0.00001) RY*( 4) H 2 s( 1.95%)p50.31( 98.05%) 20. (0.00243) RY*( 1) H 3 s( 94.88%)p 0.05( 5.12%) 0.0024 0.9741 0.0885 -0.0836 0.1907 21. (0.00005) RY*( 2) H 3 s( 1.80%)p54.71( 98.20%) 22. (0.00001) RY*( 3) H 3 s( 0.72%)p99.99( 99.28%) 23. (0.00000) RY*( 4) H 3 s( 2.63%)p36.98( 97.37%) 24. (0.00041) RY*( 1) H 4 s( 87.71%)p 0.14( 12.29%) 0.0001 0.9365 -0.2730 -0.0976 -0.1971 25. (0.00003) RY*( 2) H 4 s( 0.02%)p99.99( 99.98%) 26. (0.00000) RY*( 3) H 4 s( 3.10%)p31.21( 96.90%) 27. (0.00001) RY*( 4) H 4 s( 9.19%)p 9.88( 90.81%) 28. (0.00099) RY*( 1) H 5 s( 87.75%)p 0.14( 12.25%) 0.0000 0.9367 0.3023 -0.0192 -0.1754 29. (0.00006) RY*( 2) H 5 s( 2.32%)p42.18( 97.68%) 30. (0.00002) RY*( 3) H 5 s( 8.95%)p10.17( 91.05%) 31. (0.00000) RY*( 4) H 5 s( 1.06%)p93.44( 98.94%) 32. (0.00501) BD*( 1) B 1 - H 2 ( 53.16%) 0.7291* B 1 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) -0.0001 0.5190 0.0071 -0.0010 -0.6268 -0.0135 -0.4195 0.0099 -0.4000 0.0305 0.0145 0.0067 0.0023 0.0086 -0.0121 ( 46.84%) -0.6844* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0000 0.0145 0.0053 0.0016 33. (0.00633) BD*( 1) B 1 - H 3 ( 52.97%) 0.7278* B 1 s( 25.06%)p 2.99( 74.87%)d 0.00( 0.06%) 0.0000 0.5006 -0.0008 0.0017 0.6671 0.0147 0.1339 0.0008 -0.5327 0.0412 0.0015 -0.0098 -0.0018 0.0204 -0.0114 ( 47.03%) -0.6858* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0019 -0.0154 -0.0033 0.0030 34. (0.00321) BD*( 1) B 1 - H 4 ( 53.69%) 0.7328* B 1 s( 21.74%)p 3.60( 78.21%)d 0.00( 0.05%) 0.0000 0.4662 0.0054 0.0000 -0.3052 -0.0078 0.7903 -0.0033 0.2533 -0.0110 -0.0139 -0.0043 0.0113 -0.0088 -0.0085 ( 46.31%) -0.6805* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0002 0.0066 -0.0127 -0.0034 35. (0.00858) BD*( 1) B 1 - H 5 ( 52.62%) 0.7254* B 1 s( 26.09%)p 2.83( 73.84%)d 0.00( 0.07%) 0.0001 0.5107 -0.0120 -0.0007 0.2598 0.0222 -0.4245 -0.0221 0.6997 0.0115 -0.0089 0.0142 -0.0186 0.0020 0.0068 ( 47.38%) -0.6883* H 5 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0005 -0.0100 0.0141 -0.0213 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 2 103.6 205.0 115.9 212.6 14.2 -- -- -- 2. BD ( 1) B 1 - H 3 108.4 9.5 125.3 11.2 16.9 -- -- -- 3. BD ( 1) B 1 - H 4 76.8 116.7 74.0 111.7 5.6 -- -- -- 4. BD ( 1) B 1 - H 5 41.4 307.9 36.6 302.3 5.9 -- -- -- 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 / 33. BD*( 1) B 1 - H 3 1.02 0.83 0.026 1. BD ( 1) B 1 - H 2 / 34. BD*( 1) B 1 - H 4 0.82 0.82 0.023 1. BD ( 1) B 1 - H 2 / 35. BD*( 1) B 1 - H 5 3.35 1.28 0.058 2. BD ( 1) B 1 - H 3 / 28. RY*( 1) H 5 1.39 1.25 0.037 2. BD ( 1) B 1 - H 3 / 32. BD*( 1) B 1 - H 2 0.87 0.81 0.024 2. BD ( 1) B 1 - H 3 / 34. BD*( 1) B 1 - H 4 0.65 0.81 0.020 2. BD ( 1) B 1 - H 3 / 35. BD*( 1) B 1 - H 5 5.52 1.27 0.075 3. BD ( 1) B 1 - H 4 / 16. RY*( 1) H 2 0.57 1.17 0.023 3. BD ( 1) B 1 - H 4 / 32. BD*( 1) B 1 - H 2 0.69 0.81 0.021 3. BD ( 1) B 1 - H 4 / 33. BD*( 1) B 1 - H 3 0.57 0.81 0.019 3. BD ( 1) B 1 - H 4 / 35. BD*( 1) B 1 - H 5 2.47 1.27 0.050 4. BD ( 1) B 1 - H 5 / 20. RY*( 1) H 3 2.10 1.27 0.046 4. BD ( 1) B 1 - H 5 / 32. BD*( 1) B 1 - H 2 1.21 0.88 0.029 4. BD ( 1) B 1 - H 5 / 33. BD*( 1) B 1 - H 3 2.83 0.88 0.045 4. BD ( 1) B 1 - H 5 / 34. BD*( 1) B 1 - H 4 1.52 0.87 0.033 4. BD ( 1) B 1 - H 5 / 35. BD*( 1) B 1 - H 5 1.06 1.33 0.034 5. CR ( 1) B 1 / 28. RY*( 1) H 5 0.53 7.41 0.056 5. CR ( 1) B 1 / 35. BD*( 1) B 1 - H 5 4.95 7.43 0.171 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4B) 1. BD ( 1) B 1 - H 2 1.99412 -0.09764 35(g),33(g),34(g) 2. BD ( 1) B 1 - H 3 1.99253 -0.09149 35(g),28(v),32(g),34(g) 3. BD ( 1) B 1 - H 4 1.99611 -0.08423 35(g),32(g),33(g),16(v) 4. BD ( 1) B 1 - H 5 1.99004 -0.15263 33(g),20(v),34(g),32(g) 35(g) 5. CR ( 1) B 1 1.99864 -6.24378 35(g),28(v) 6. RY*( 1) B 1 0.00000 1.24880 7. RY*( 2) B 1 0.00000 3.40807 8. RY*( 3) B 1 0.00000 0.64136 9. RY*( 4) B 1 0.00000 0.68596 10. RY*( 5) B 1 0.00001 0.72740 11. RY*( 6) B 1 0.00000 2.35637 12. RY*( 7) B 1 0.00000 2.24891 13. RY*( 8) B 1 0.00000 2.31258 14. RY*( 9) B 1 0.00000 2.42930 15. RY*( 10) B 1 0.00000 2.22364 16. RY*( 1) H 2 0.00130 1.08420 17. RY*( 2) H 2 0.00007 2.55560 18. RY*( 3) H 2 0.00001 3.14943 19. RY*( 4) H 2 0.00001 2.62175 20. RY*( 1) H 3 0.00243 1.11441 21. RY*( 2) H 3 0.00005 2.55030 22. RY*( 3) H 3 0.00001 3.17607 23. RY*( 4) H 3 0.00000 2.55817 24. RY*( 1) H 4 0.00041 1.25199 25. RY*( 2) H 4 0.00003 2.56407 26. RY*( 3) H 4 0.00000 3.01806 27. RY*( 4) H 4 0.00001 2.62597 28. RY*( 1) H 5 0.00099 1.16180 29. RY*( 2) H 5 0.00006 2.74153 30. RY*( 3) H 5 0.00002 2.69625 31. RY*( 4) H 5 0.00000 3.49870 32. BD*( 1) B 1 - H 2 0.00501 0.72332 33. BD*( 1) B 1 - H 3 0.00633 0.72861 34. BD*( 1) B 1 - H 4 0.00321 0.71997 35. BD*( 1) B 1 - H 5 0.00858 1.18151 ------------------------------- Total Lewis 9.97144 ( 99.7144%) Valence non-Lewis 0.02313 ( 0.2313%) Rydberg non-Lewis 0.00543 ( 0.0543%) ------------------------------- 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 -0.035656194 -0.117396623 -0.187486276 2 1 0.027248490 0.018350331 -0.032477563 3 1 -0.012884980 0.017746803 -0.049754363 4 1 -0.025979912 -0.020000175 0.014643221 5 1 0.047272595 0.101299665 0.255074981 ------------------------------------------------------------------- Cartesian Forces: Max 0.255074981 RMS 0.094567036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.276266226 RMS 0.077683456 Search for a local minimum. Step number 1 out of a maximum of 24 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 A1 R1 0.26185 R2 0.00000 0.26185 R3 0.00000 0.00000 0.26185 R4 0.00000 0.00000 0.00000 0.64097 A1 0.00000 0.00000 0.00000 0.00000 0.16000 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 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 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 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.02965 D3 0.00000 0.00000 0.02965 D4 0.00000 0.00000 0.00000 0.02965 ITU= 0 Eigenvalues --- 0.06811 0.07741 0.09299 0.16000 0.16000 Eigenvalues --- 0.26185 0.26185 0.26185 0.64097 RFO step: Lambda=-1.27966185D-01 EMin= 6.81117122D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.654 Iteration 1 RMS(Cart)= 0.08009419 RMS(Int)= 0.00914027 Iteration 2 RMS(Cart)= 0.00810732 RMS(Int)= 0.00126320 Iteration 3 RMS(Cart)= 0.00002748 RMS(Int)= 0.00126276 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00126276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.02653 0.00000 0.04448 0.04448 2.27436 R2 2.22988 0.03115 0.00000 0.05223 0.05223 2.28210 R3 2.22988 0.02931 0.00000 0.04914 0.04914 2.27902 R4 1.74538 0.27627 0.00000 0.23481 0.23481 1.98020 A1 2.52307 -0.02947 0.00000 -0.08821 -0.09017 2.43290 A2 1.59605 0.02252 0.00000 0.05044 0.05081 1.64685 A3 1.89595 -0.00528 0.00000 -0.00188 -0.00194 1.89401 A4 1.92335 -0.01013 0.00000 -0.02307 -0.02019 1.90316 A5 1.50978 0.04198 0.00000 0.10497 0.10587 1.61565 A6 2.04853 -0.03688 0.00000 -0.07584 -0.07482 1.97371 D1 -2.64184 0.02703 0.00000 0.08946 0.08870 -2.55314 D2 2.56955 -0.01338 0.00000 -0.04525 -0.04341 2.52614 D3 -1.77679 -0.00748 0.00000 -0.02576 -0.02596 -1.80275 D4 1.93685 0.00591 0.00000 0.01950 0.01745 1.95429 Item Value Threshold Converged? Maximum Force 0.276266 0.000450 NO RMS Force 0.077683 0.000300 NO Maximum Displacement 0.241112 0.001800 NO RMS Displacement 0.087111 0.001200 NO Predicted change in Energy=-6.272641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.084300 0.383686 -0.007822 2 1 0 -0.027513 -0.037176 -0.400996 3 1 0 -1.920556 1.197176 -0.319745 4 1 0 -1.598846 -0.705218 0.055255 5 1 0 -0.938361 0.824205 0.931694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.203540 0.000000 3 H 1.207637 2.261380 0.000000 4 H 1.206005 1.767352 1.965509 0.000000 5 H 1.047876 1.829667 1.633987 1.882424 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 0.005895 -0.022184 -0.040546 2 1 0 -1.048707 -0.478298 -0.398713 3 1 0 1.110185 0.189721 -0.481033 4 1 0 -0.469870 1.016676 0.345284 5 1 0 0.378918 -0.617181 0.737193 --------------------------------------------------------------------- Rotational constants (GHZ): 182.3038455 133.2216710 114.4745926 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 10.8051527820 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= 1.02D-02 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vp1216\1styearlab\VishaliPala_bh4-.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999178 -0.038620 -0.004407 0.011536 Ang= -4.65 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=1084249. 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) = -27.2074945957 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 1.9973 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 -0.020687244 -0.048389410 -0.061562033 2 1 0.015151970 0.018726607 -0.024583355 3 1 -0.000524476 0.007904876 -0.036142882 4 1 -0.018015212 -0.010695049 0.009694896 5 1 0.024074961 0.032452976 0.112593374 ------------------------------------------------------------------- Cartesian Forces: Max 0.112593374 RMS 0.039963359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117946033 RMS 0.035634417 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.04D-02 DEPred=-6.27D-02 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D-01 9.5303D-01 Trust test= 9.62D-01 RLast= 3.18D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.26183 R2 0.00062 0.26345 R3 -0.00044 0.00011 0.26096 R4 0.00153 0.01045 -0.00392 0.68502 A1 0.00267 0.00286 0.00312 0.03373 0.15559 A2 -0.00103 -0.00096 -0.00129 -0.01257 0.00229 A3 -0.00021 -0.00031 -0.00020 -0.00291 0.00002 A4 -0.00056 -0.00094 -0.00043 -0.00799 -0.00050 A5 -0.00149 -0.00110 -0.00206 -0.01739 0.00449 A6 -0.00020 -0.00093 0.00024 -0.00452 -0.00265 D1 0.00176 0.00242 0.00171 0.02369 -0.00069 D2 0.00000 -0.00007 0.00005 -0.00017 -0.00029 D3 0.00044 0.00056 0.00046 0.00582 -0.00036 D4 0.00044 0.00063 0.00041 0.00600 -0.00007 A2 A3 A4 A5 A6 A2 0.15889 A3 -0.00005 0.16003 A4 0.00007 0.00011 0.16041 A5 -0.00205 -0.00017 -0.00015 0.15638 A6 0.00097 0.00024 0.00067 0.00131 0.16044 D1 0.00066 -0.00017 -0.00080 0.00174 -0.00193 D2 0.00011 0.00002 0.00006 0.00016 0.00002 D3 0.00024 -0.00003 -0.00016 0.00054 -0.00047 D4 0.00012 -0.00005 -0.00022 0.00038 -0.00049 D1 D2 D3 D4 D1 0.00332 D2 -0.00019 0.02965 D3 0.00013 -0.00005 0.02965 D4 0.00032 -0.00005 0.00005 0.02975 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)= 0.13354498 RMS(Int)= 0.06978393 Iteration 2 RMS(Cart)= 0.04918927 RMS(Int)= 0.01662418 Iteration 3 RMS(Cart)= 0.01364047 RMS(Int)= 0.00660660 Iteration 4 RMS(Cart)= 0.00001445 RMS(Int)= 0.00660659 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00660659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27436 0.01479 0.08897 0.00000 0.08897 2.36333 R2 2.28210 0.01502 0.10445 0.00000 0.10445 2.38656 R3 2.27902 0.01785 0.09828 0.00000 0.09828 2.37730 R4 1.98020 0.11795 0.46963 0.00000 0.46963 2.44983 A1 2.43290 -0.02455 -0.18034 0.00000 -0.18795 2.24495 A2 1.64685 0.01801 0.10161 0.00000 0.10301 1.74986 A3 1.89401 -0.00419 -0.00388 0.00000 -0.00454 1.88947 A4 1.90316 -0.00482 -0.04039 0.00000 -0.02423 1.87893 A5 1.61565 0.03020 0.21174 0.00000 0.21647 1.83212 A6 1.97371 -0.02401 -0.14964 0.00000 -0.14149 1.83222 D1 -2.55314 0.02044 0.17741 0.00000 0.17371 -2.37942 D2 2.52614 -0.01209 -0.08681 0.00000 -0.07860 2.44754 D3 -1.80275 -0.00830 -0.05191 0.00000 -0.05436 -1.85711 D4 1.95429 0.00378 0.03490 0.00000 0.02424 1.97853 Item Value Threshold Converged? Maximum Force 0.117946 0.000450 NO RMS Force 0.035634 0.000300 NO Maximum Displacement 0.484687 0.001800 NO RMS Displacement 0.179231 0.001200 NO Predicted change in Energy=-3.632181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.091861 0.384254 -0.023767 2 1 0 0.000444 0.019416 -0.511432 3 1 0 -1.935326 1.195630 -0.498299 4 1 0 -1.663381 -0.729172 0.103704 5 1 0 -0.879451 0.792546 1.188179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.250621 0.000000 3 H 1.262911 2.265140 0.000000 4 H 1.258015 1.925381 2.035000 0.000000 5 H 1.296393 2.064128 2.030162 2.026391 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 0.006476 0.014156 -0.049901 2 1 0 -1.084544 0.007185 -0.661194 3 1 0 1.125620 0.450869 -0.439442 4 1 0 -0.317733 0.660113 0.979774 5 1 0 0.244278 -1.188948 0.370368 --------------------------------------------------------------------- Rotational constants (GHZ): 131.8522358 115.1979927 107.6392440 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 9.9015767370 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: "\\icnas4.cc.ic.ac.uk\vp1216\1styearlab\VishaliPala_bh4-.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.949236 -0.308410 -0.007525 0.061470 Ang= -36.67 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=1084249. 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) = -27.2411634334 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0122 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 -0.007968996 -0.012697715 0.031028819 2 1 -0.005275234 0.017009228 -0.008142123 3 1 0.016428521 -0.005436130 -0.008203333 4 1 -0.003378976 0.005494526 0.000414312 5 1 0.000194685 -0.004369910 -0.015097674 ------------------------------------------------------------------- Cartesian Forces: Max 0.031028819 RMS 0.012183475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015458597 RMS 0.008440392 Search for a local minimum. Step number 3 out of a maximum of 24 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 A1 R1 0.26402 R2 0.00295 0.26580 R3 0.00182 0.00253 0.26328 R4 -0.00779 -0.00666 -0.01225 0.31438 A1 0.00111 0.00111 0.00154 0.03482 0.15662 A2 0.00008 0.00026 -0.00016 -0.01472 0.00154 A3 -0.00080 -0.00100 -0.00079 -0.00438 0.00038 A4 -0.00084 -0.00116 -0.00074 -0.00192 -0.00023 A5 0.00104 0.00163 0.00054 -0.02544 0.00274 A6 -0.00236 -0.00321 -0.00200 0.00591 -0.00110 D1 0.00285 0.00356 0.00284 0.01761 -0.00149 D2 0.00008 0.00006 0.00011 0.00261 -0.00031 D3 0.00027 0.00032 0.00029 0.00318 -0.00028 D4 0.00019 0.00026 0.00018 0.00057 0.00002 A2 A3 A4 A5 A6 A2 0.15944 A3 -0.00033 0.16015 A4 -0.00011 0.00024 0.16039 A5 -0.00080 -0.00083 -0.00052 0.15927 A6 -0.00013 0.00083 0.00094 -0.00119 0.16257 D1 0.00122 -0.00048 -0.00093 0.00301 -0.00300 D2 0.00013 0.00003 0.00002 0.00023 -0.00006 D3 0.00017 -0.00001 -0.00010 0.00036 -0.00029 D4 0.00004 -0.00005 -0.00011 0.00013 -0.00023 D1 D2 D3 D4 D1 0.00386 D2 -0.00015 0.02963 D3 0.00003 -0.00003 0.02964 D4 0.00018 -0.00001 0.00002 0.02968 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06894 0.08132 0.08482 0.15546 0.16005 Eigenvalues --- 0.26049 0.26185 0.26622 0.32538 RFO step: Lambda=-7.19898881D-03 EMin= 6.89364781D-02 Quartic linear search produced a step of -0.02535. Iteration 1 RMS(Cart)= 0.05399265 RMS(Int)= 0.00271311 Iteration 2 RMS(Cart)= 0.00228561 RMS(Int)= 0.00086122 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00086122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36333 -0.00639 -0.00226 -0.02296 -0.02522 2.33811 R2 2.38656 -0.01138 -0.00265 -0.04115 -0.04380 2.34276 R3 2.37730 -0.00329 -0.00249 -0.01161 -0.01410 2.36320 R4 2.44983 -0.01546 -0.01191 -0.02411 -0.03602 2.41381 A1 2.24495 -0.01252 0.00477 -0.14157 -0.13625 2.10870 A2 1.74986 0.00872 -0.00261 0.07983 0.07646 1.82632 A3 1.88947 -0.00066 0.00012 0.00846 0.00733 1.89680 A4 1.87893 0.00061 0.00061 0.01069 0.01013 1.88905 A5 1.83212 0.00728 -0.00549 0.04857 0.04164 1.87376 A6 1.83222 -0.00245 0.00359 0.02029 0.02235 1.85457 D1 -2.37942 0.00907 -0.00440 0.11253 0.10944 -2.26998 D2 2.44754 -0.01111 0.00199 -0.14093 -0.13943 2.30811 D3 -1.85711 -0.00847 0.00138 -0.10101 -0.09972 -1.95683 D4 1.97853 0.00264 -0.00061 0.03991 0.03971 2.01824 Item Value Threshold Converged? Maximum Force 0.015459 0.000450 NO RMS Force 0.008440 0.000300 NO Maximum Displacement 0.116626 0.001800 NO RMS Displacement 0.054863 0.001200 NO Predicted change in Energy=-4.052169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.101278 0.364357 0.003454 2 1 0 -0.022494 0.081132 -0.532141 3 1 0 -1.880957 1.169986 -0.525699 4 1 0 -1.692191 -0.731298 0.122809 5 1 0 -0.872656 0.778496 1.189962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.237277 0.000000 3 H 1.239734 2.153957 0.000000 4 H 1.250553 1.968982 2.017690 0.000000 5 H 1.277334 2.043217 2.028159 2.022358 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 0.003862 0.009905 -0.031089 2 1 0 -1.041228 0.050217 -0.692162 3 1 0 1.070137 0.431803 -0.502258 4 1 0 -0.251802 0.662689 1.004475 5 1 0 0.203583 -1.194235 0.345392 --------------------------------------------------------------------- Rotational constants (GHZ): 127.8219935 119.3309444 114.2395709 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 10.0181708245 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= 1.36D-02 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vp1216\1styearlab\VishaliPala_bh4-.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 -0.004835 -0.011298 0.015203 Ang= -2.24 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=1084249. 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) = -27.2469241160 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.004111636 -0.008982547 0.022622058 2 1 -0.001665433 0.009184849 -0.005845644 3 1 0.007610428 -0.000437598 -0.006146542 4 1 -0.001383846 0.002892661 -0.000134480 5 1 -0.000449513 -0.002657364 -0.010495391 ------------------------------------------------------------------- Cartesian Forces: Max 0.022622058 RMS 0.007976062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010691142 RMS 0.004741520 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.76D-03 DEPred=-4.05D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 8.4853D-01 8.1493D-01 Trust test= 1.42D+00 RLast= 2.72D-01 DXMaxT set to 8.15D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.26667 R2 0.00674 0.27104 R3 0.00082 0.00054 0.26213 R4 -0.01562 -0.02122 -0.01855 0.28168 A1 -0.01206 -0.02293 -0.00781 -0.01266 0.08839 A2 0.00525 0.01005 0.00448 0.00979 0.03739 A3 0.00142 0.00282 0.00012 -0.00041 0.00565 A4 0.00090 0.00190 0.00016 0.00233 0.00565 A5 0.00190 0.00374 0.00266 -0.01321 0.02133 A6 0.00355 0.00695 0.00044 0.01663 0.01314 D1 -0.00305 -0.00627 0.00128 0.01219 -0.00753 D2 0.00323 0.00491 -0.00017 -0.00123 -0.00750 D3 0.00352 0.00545 0.00034 0.00127 -0.00454 D4 0.00029 0.00053 0.00051 0.00250 0.00296 A2 A3 A4 A5 A6 A2 0.14118 A3 -0.00350 0.16002 A4 -0.00340 -0.00007 0.15995 A5 -0.00965 -0.00290 -0.00244 0.15564 A6 -0.00868 0.00047 0.00009 -0.00674 0.16153 D1 0.00599 -0.00112 -0.00097 0.00715 -0.00463 D2 0.00238 0.00165 0.00117 -0.00020 0.00421 D3 0.00103 0.00127 0.00075 -0.00062 0.00308 D4 -0.00135 -0.00038 -0.00042 -0.00042 -0.00113 D1 D2 D3 D4 D1 0.00765 D2 -0.00493 0.03285 D3 -0.00407 0.00309 0.03257 D4 0.00087 -0.00011 -0.00017 0.02959 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03695 0.08033 0.08531 0.15330 0.16024 Eigenvalues --- 0.24519 0.26177 0.26663 0.31147 RFO step: Lambda=-5.20291082D-04 EMin= 3.69484502D-02 Quartic linear search produced a step of 1.18997. Iteration 1 RMS(Cart)= 0.06528044 RMS(Int)= 0.00480053 Iteration 2 RMS(Cart)= 0.00369534 RMS(Int)= 0.00249619 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00249619 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00249619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33811 -0.00102 -0.03001 0.01818 -0.01183 2.32629 R2 2.34276 -0.00245 -0.05212 0.02781 -0.02431 2.31844 R3 2.36320 -0.00189 -0.01678 -0.00275 -0.01952 2.34368 R4 2.41381 -0.01069 -0.04286 -0.01733 -0.06018 2.35363 A1 2.10870 -0.00728 -0.16213 -0.01953 -0.17996 1.92873 A2 1.82632 0.00450 0.09098 -0.00224 0.08641 1.91273 A3 1.89680 -0.00005 0.00872 0.00527 0.01005 1.90685 A4 1.88905 0.00067 0.01205 0.01005 0.01957 1.90863 A5 1.87376 0.00356 0.04955 -0.00287 0.04264 1.91640 A6 1.85457 -0.00088 0.02660 0.01373 0.03549 1.89006 D1 -2.26998 0.00555 0.13024 0.01908 0.15329 -2.11669 D2 2.30811 -0.00674 -0.16592 -0.02333 -0.19024 2.11788 D3 -1.95683 -0.00472 -0.11866 -0.00645 -0.12554 -2.08237 D4 2.01824 0.00202 0.04726 0.01687 0.06470 2.08294 Item Value Threshold Converged? Maximum Force 0.010691 0.000450 NO RMS Force 0.004742 0.000300 NO Maximum Displacement 0.139172 0.001800 NO RMS Displacement 0.066824 0.001200 NO Predicted change in Energy=-2.885418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.112635 0.337756 0.041935 2 1 0 -0.053544 0.154779 -0.558278 3 1 0 -1.813393 1.145631 -0.559297 4 1 0 -1.722247 -0.737191 0.146865 5 1 0 -0.867756 0.761698 1.187160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.231019 0.000000 3 H 1.226868 2.019619 0.000000 4 H 1.240221 2.019259 2.012956 0.000000 5 H 1.245485 2.019368 2.022807 2.014705 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 0.003634 0.004492 -0.002199 2 1 0 -0.333813 1.164979 0.231910 3 1 0 1.005430 -0.017347 -0.710106 4 1 0 0.240906 -0.582751 1.064102 5 1 0 -0.930694 -0.587339 -0.574912 --------------------------------------------------------------------- Rotational constants (GHZ): 123.4160921 123.2811235 122.6387701 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 10.1370261556 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: "\\icnas4.cc.ic.ac.uk\vp1216\1styearlab\VishaliPala_bh4-.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.752830 -0.449166 -0.151483 0.456672 Ang= -82.33 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=1084249. 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) = -27.2498093452 A.U. after 9 cycles NFock= 9 Conv=0.29D-09 -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 -0.000169357 -0.003053381 0.006901999 2 1 0.002133497 -0.000097948 -0.001951685 3 1 -0.001822803 0.003107995 -0.002320094 4 1 0.000080622 -0.000265941 -0.000766384 5 1 -0.000221960 0.000309275 -0.001863837 ------------------------------------------------------------------- Cartesian Forces: Max 0.006901999 RMS 0.002422235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004224685 RMS 0.001508483 Search for a local minimum. Step number 5 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.89D-03 DEPred=-2.89D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 1.3705D+00 1.0724D+00 Trust test= 1.00D+00 RLast= 3.57D-01 DXMaxT set to 1.07D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.26929 R2 0.01117 0.27845 R3 0.00193 0.00224 0.26222 R4 -0.01107 -0.01470 -0.01892 0.27553 A1 -0.00860 -0.01802 -0.00820 -0.01802 0.08376 A2 0.00237 0.00555 0.00398 0.00923 0.03718 A3 0.00152 0.00292 0.00002 -0.00105 0.00511 A4 0.00063 0.00157 0.00029 0.00334 0.00648 A5 -0.00056 -0.00009 0.00227 -0.01349 0.02131 A6 0.00494 0.00926 0.00095 0.01856 0.01458 D1 -0.00586 -0.01064 0.00086 0.01206 -0.00740 D2 0.00657 0.00998 0.00010 -0.00249 -0.00880 D3 0.00587 0.00894 0.00039 -0.00044 -0.00612 D4 -0.00070 -0.00104 0.00029 0.00205 0.00268 A2 A3 A4 A5 A6 A2 0.14294 A3 -0.00335 0.15998 A4 -0.00357 0.00000 0.15983 A5 -0.00820 -0.00276 -0.00261 0.15682 A6 -0.01005 0.00050 0.00000 -0.00790 0.16225 D1 0.00758 -0.00095 -0.00118 0.00844 -0.00596 D2 0.00094 0.00136 0.00157 -0.00134 0.00573 D3 0.00028 0.00102 0.00111 -0.00119 0.00413 D4 -0.00066 -0.00035 -0.00045 0.00015 -0.00161 D1 D2 D3 D4 D1 0.00907 D2 -0.00613 0.03356 D3 -0.00463 0.00318 0.03230 D4 0.00150 -0.00073 -0.00053 0.02985 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03561 0.07617 0.08934 0.15411 0.16036 Eigenvalues --- 0.24842 0.26176 0.27290 0.30627 RFO step: Lambda=-1.38451021D-04 EMin= 3.56064609D-02 Quartic linear search produced a step of 0.05086. Iteration 1 RMS(Cart)= 0.00540975 RMS(Int)= 0.00011708 Iteration 2 RMS(Cart)= 0.00005935 RMS(Int)= 0.00010352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32629 0.00280 -0.00060 0.01039 0.00979 2.33608 R2 2.31844 0.00422 -0.00124 0.01580 0.01456 2.33301 R3 2.34368 0.00013 -0.00099 0.00015 -0.00084 2.34284 R4 2.35363 -0.00165 -0.00306 -0.00482 -0.00788 2.34575 A1 1.92873 -0.00029 -0.00915 -0.00597 -0.01507 1.91367 A2 1.91273 -0.00046 0.00439 -0.00314 0.00113 1.91385 A3 1.90685 0.00024 0.00051 0.00223 0.00256 1.90942 A4 1.90863 0.00003 0.00100 0.00072 0.00164 1.91026 A5 1.91640 -0.00071 0.00217 -0.00469 -0.00268 1.91373 A6 1.89006 0.00123 0.00181 0.01118 0.01279 1.90285 D1 -2.11669 0.00063 0.00780 0.00887 0.01682 -2.09987 D2 2.11788 -0.00066 -0.00968 -0.00890 -0.01861 2.09927 D3 -2.08237 -0.00030 -0.00639 -0.00406 -0.01049 -2.09285 D4 2.08294 0.00035 0.00329 0.00484 0.00813 2.09107 Item Value Threshold Converged? Maximum Force 0.004225 0.000450 NO RMS Force 0.001508 0.000300 NO Maximum Displacement 0.012557 0.001800 NO RMS Displacement 0.005405 0.001200 NO Predicted change in Energy=-7.706729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.113545 0.333939 0.048579 2 1 0 -0.053020 0.156517 -0.561336 3 1 0 -1.811870 1.148981 -0.561520 4 1 0 -1.723457 -0.741033 0.145999 5 1 0 -0.867684 0.764269 1.186663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.236199 0.000000 3 H 1.234574 2.019539 0.000000 4 H 1.239777 2.023926 2.020037 0.000000 5 H 1.241316 2.022013 2.023767 2.020213 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 0.001860 -0.000312 -0.000237 2 1 0 0.805128 0.665742 0.662576 3 1 0 0.611570 -0.675181 -0.835089 4 1 0 -0.636896 -0.751651 0.751113 5 1 0 -0.789101 0.762649 -0.577416 --------------------------------------------------------------------- Rotational constants (GHZ): 122.9160086 122.7685541 122.4168261 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 10.1197617145 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: "\\icnas4.cc.ic.ac.uk\vp1216\1styearlab\VishaliPala_bh4-.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.830540 -0.191063 0.019219 0.522809 Ang= -67.69 deg. Keep R1 ints in memory in canonical form, NReq=1084249. 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) = -27.2499111538 A.U. after 7 cycles NFock= 7 Conv=0.88D-09 -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 -0.000061393 -0.001023754 0.002357001 2 1 0.000841107 -0.000254732 -0.000631780 3 1 -0.000832449 0.001188919 -0.000746174 4 1 0.000130939 -0.000088115 -0.000359611 5 1 -0.000078204 0.000177683 -0.000619436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357001 RMS 0.000857037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001624511 RMS 0.000579754 Search for a local minimum. Step number 6 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -1.02D-04 DEPred=-7.71D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 1.8036D+00 1.1940D-01 Trust test= 1.32D+00 RLast= 3.98D-02 DXMaxT set to 1.07D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.24765 R2 -0.02159 0.22886 R3 0.00202 0.00234 0.26228 R4 0.00035 0.00267 -0.01917 0.27023 A1 0.00606 0.00405 -0.00794 -0.02698 0.07568 A2 0.00695 0.01243 0.00412 0.00625 0.03498 A3 -0.00236 -0.00294 -0.00004 0.00129 0.00729 A4 -0.00053 -0.00019 0.00028 0.00402 0.00718 A5 0.00435 0.00732 0.00231 -0.01631 0.01835 A6 -0.01344 -0.01844 0.00063 0.02974 0.02472 D1 0.00085 -0.00065 0.00137 0.00652 -0.00881 D2 0.00391 0.00610 -0.00032 0.00048 -0.00948 D3 0.00382 0.00592 0.00013 0.00161 -0.00627 D4 -0.00009 -0.00018 0.00045 0.00113 0.00321 A2 A3 A4 A5 A6 A2 0.14239 A3 -0.00275 0.15939 A4 -0.00338 -0.00019 0.15977 A5 -0.00907 -0.00197 -0.00236 0.15577 A6 -0.00726 -0.00224 -0.00087 -0.00417 0.14948 D1 0.00764 -0.00050 -0.00098 0.00752 -0.00411 D2 0.00033 0.00149 0.00156 -0.00120 0.00652 D3 -0.00001 0.00102 0.00109 -0.00101 0.00427 D4 -0.00034 -0.00046 -0.00047 0.00019 -0.00225 D1 D2 D3 D4 D1 0.01221 D2 -0.00942 0.03647 D3 -0.00655 0.00493 0.03335 D4 0.00288 -0.00189 -0.00124 0.03030 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03636 0.07522 0.09032 0.13605 0.16028 Eigenvalues --- 0.22321 0.24922 0.26177 0.28978 RFO step: Lambda=-4.26710283D-06 EMin= 3.63577875D-02 Quartic linear search produced a step of 0.51205. Iteration 1 RMS(Cart)= 0.00303563 RMS(Int)= 0.00002255 Iteration 2 RMS(Cart)= 0.00001173 RMS(Int)= 0.00001924 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33608 0.00107 0.00501 0.00085 0.00586 2.34194 R2 2.33301 0.00162 0.00746 0.00142 0.00888 2.34188 R3 2.34284 -0.00002 -0.00043 -0.00012 -0.00055 2.34229 R4 2.34575 -0.00052 -0.00403 0.00050 -0.00354 2.34221 A1 1.91367 0.00006 -0.00772 0.00407 -0.00365 1.91001 A2 1.91385 -0.00033 0.00058 -0.00300 -0.00246 1.91139 A3 1.90942 0.00009 0.00131 0.00003 0.00130 1.91072 A4 1.91026 -0.00002 0.00084 -0.00049 0.00034 1.91060 A5 1.91373 -0.00038 -0.00137 -0.00161 -0.00300 1.91073 A6 1.90285 0.00058 0.00655 0.00098 0.00749 1.91034 D1 -2.09987 0.00014 0.00861 -0.00284 0.00579 -2.09408 D2 2.09927 -0.00011 -0.00953 0.00402 -0.00552 2.09375 D3 -2.09285 -0.00001 -0.00537 0.00304 -0.00235 -2.09520 D4 2.09107 0.00010 0.00416 -0.00098 0.00317 2.09424 Item Value Threshold Converged? Maximum Force 0.001625 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.005825 0.001800 NO RMS Displacement 0.003031 0.001200 NO Predicted change in Energy=-1.511179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.113858 0.332417 0.051662 2 1 0 -0.051995 0.155136 -0.562246 3 1 0 -1.812911 1.151592 -0.561583 4 1 0 -1.723053 -0.743042 0.144358 5 1 0 -0.867759 0.766570 1.186195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.239300 0.000000 3 H 1.239270 2.023302 0.000000 4 H 1.239485 2.024462 2.023874 0.000000 5 H 1.239443 2.023949 2.023928 2.023828 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 -0.000011 -0.000012 0.000071 2 1 0 0.885327 0.096997 0.861832 3 1 0 0.463136 -0.555557 -1.006237 4 1 0 -0.940823 -0.672026 0.446829 5 1 0 -0.407584 1.130645 -0.302779 --------------------------------------------------------------------- Rotational constants (GHZ): 122.4666047 122.4205143 122.3777190 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 10.1082145722 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: "\\icnas4.cc.ic.ac.uk\vp1216\1styearlab\VishaliPala_bh4-.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969512 -0.166020 0.038420 0.176089 Ang= -28.37 deg. Keep R1 ints in memory in canonical form, NReq=1084249. 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) = -27.2499268078 A.U. after 7 cycles NFock= 7 Conv=0.50D-09 -V/T= 2.0093 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 -0.000028051 0.000002329 0.000044301 2 1 0.000020297 -0.000055580 0.000011365 3 1 -0.000043549 0.000027660 0.000003937 4 1 0.000049087 0.000022255 -0.000031474 5 1 0.000002217 0.000003336 -0.000028128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055580 RMS 0.000030293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046625 RMS 0.000029699 Search for a local minimum. Step number 7 out of a maximum of 24 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 4 5 6 7 DE= -1.57D-05 DEPred=-1.51D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 1.8036D+00 5.1244D-02 Trust test= 1.04D+00 RLast= 1.71D-02 DXMaxT set to 1.07D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.24709 R2 -0.02283 0.22638 R3 0.00374 0.00496 0.26249 R4 0.00092 0.00367 -0.01977 0.26910 A1 0.00854 0.00802 -0.00730 -0.02584 0.07831 A2 0.00920 0.01596 0.00371 0.00553 0.03358 A3 -0.00329 -0.00442 0.00003 0.00136 0.00734 A4 -0.00092 -0.00079 0.00022 0.00408 0.00698 A5 0.00384 0.00668 0.00169 -0.01596 0.01697 A6 -0.01745 -0.02486 0.00104 0.02976 0.02511 D1 0.00453 0.00507 0.00201 0.00753 -0.00864 D2 0.00205 0.00318 -0.00076 -0.00076 -0.00914 D3 0.00256 0.00395 -0.00005 0.00095 -0.00582 D4 0.00051 0.00076 0.00071 0.00171 0.00332 A2 A3 A4 A5 A6 A2 0.14107 A3 -0.00216 0.15921 A4 -0.00324 -0.00020 0.15978 A5 -0.00972 -0.00163 -0.00220 0.15609 A6 -0.00444 -0.00311 -0.00098 -0.00273 0.14532 D1 0.00593 -0.00002 -0.00108 0.00555 -0.00143 D2 0.00137 0.00115 0.00161 0.00003 0.00465 D3 0.00074 0.00075 0.00109 -0.00026 0.00283 D4 -0.00063 -0.00040 -0.00052 -0.00029 -0.00182 D1 D2 D3 D4 D1 0.01031 D2 -0.00748 0.03459 D3 -0.00513 0.00366 0.03249 D4 0.00235 -0.00128 -0.00082 0.03011 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.03474 0.07440 0.09067 0.12897 0.16030 Eigenvalues --- 0.22273 0.24906 0.26177 0.28982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.68854447D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02492 -0.02492 Iteration 1 RMS(Cart)= 0.00033791 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34194 0.00002 0.00015 -0.00003 0.00012 2.34206 R2 2.34188 0.00004 0.00022 0.00002 0.00024 2.34212 R3 2.34229 -0.00005 -0.00001 -0.00014 -0.00016 2.34213 R4 2.34221 -0.00002 -0.00009 0.00003 -0.00006 2.34215 A1 1.91001 0.00003 -0.00009 0.00069 0.00060 1.91062 A2 1.91139 -0.00005 -0.00006 -0.00053 -0.00059 1.91080 A3 1.91072 0.00000 0.00003 -0.00006 -0.00003 1.91069 A4 1.91060 -0.00001 0.00001 -0.00005 -0.00004 1.91056 A5 1.91073 -0.00002 -0.00007 -0.00010 -0.00018 1.91055 A6 1.91034 0.00005 0.00019 0.00006 0.00025 1.91059 D1 -2.09408 -0.00001 0.00014 -0.00049 -0.00035 -2.09443 D2 2.09375 0.00002 -0.00014 0.00074 0.00061 2.09436 D3 -2.09520 0.00003 -0.00006 0.00065 0.00060 -2.09460 D4 2.09424 0.00001 0.00008 -0.00009 -0.00001 2.09423 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000739 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-6.028874D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2393 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2393 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2395 -DE/DX = 0.0 ! ! R4 R(1,5) 1.2394 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4358 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5147 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4762 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4695 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4765 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4546 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -119.9822 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 119.9629 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0461 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 119.991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.113858 0.332417 0.051662 2 1 0 -0.051995 0.155136 -0.562246 3 1 0 -1.812911 1.151592 -0.561583 4 1 0 -1.723053 -0.743042 0.144358 5 1 0 -0.867759 0.766570 1.186195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.239300 0.000000 3 H 1.239270 2.023302 0.000000 4 H 1.239485 2.024462 2.023874 0.000000 5 H 1.239443 2.023949 2.023928 2.023828 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 -0.000011 -0.000012 0.000071 2 1 0 0.885327 0.096997 0.861832 3 1 0 0.463136 -0.555557 -1.006237 4 1 0 -0.940823 -0.672026 0.446829 5 1 0 -0.407584 1.130645 -0.302779 --------------------------------------------------------------------- Rotational constants (GHZ): 122.4666047 122.4205143 122.3777190 ********************************************************************** 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 -- -6.42130 -0.22587 -0.03191 -0.03182 -0.03177 Alpha virt. eigenvalues -- 0.41610 0.41615 0.41622 0.43599 0.67304 Alpha virt. eigenvalues -- 0.67305 0.67309 0.96295 1.14560 1.14569 Alpha virt. eigenvalues -- 1.14583 1.23926 1.44132 1.44142 1.98989 Alpha virt. eigenvalues -- 1.99005 1.99032 2.31819 2.31823 2.31825 Alpha virt. eigenvalues -- 2.72120 2.72147 2.72163 2.91634 2.91673 Alpha virt. eigenvalues -- 3.13935 3.42512 3.42522 3.42544 3.89132 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -6.42130 -0.22587 -0.03191 -0.03182 -0.03177 1 1 B 1S 0.99302 -0.18595 0.00001 -0.00001 -0.00002 2 2S 0.05565 0.28441 -0.00002 0.00001 0.00003 3 2PX 0.00000 0.00005 0.33187 0.00967 -0.02261 4 2PY 0.00000 -0.00001 -0.01652 0.31440 -0.10775 5 2PZ 0.00000 -0.00005 0.01824 0.10862 0.31402 6 3S -0.02619 0.17217 -0.00003 0.00001 0.00005 7 3PX 0.00000 -0.00001 0.14346 0.00418 -0.00979 8 3PY 0.00000 0.00000 -0.00714 0.13600 -0.04663 9 3PZ 0.00000 0.00002 0.00788 0.04698 0.13588 10 4XX -0.00908 0.00056 -0.00057 -0.00237 0.01308 11 4YY -0.00908 0.00055 -0.01243 0.01054 -0.01033 12 4ZZ -0.00908 0.00054 0.01300 -0.00817 -0.00276 13 4XY 0.00000 0.00000 -0.00609 -0.00856 0.01655 14 4XZ 0.00000 0.00000 0.01347 0.01706 0.00913 15 4YZ 0.00000 0.00000 0.01238 -0.01008 -0.00637 16 2 H 1S -0.00073 0.13880 0.21089 0.09092 0.16464 17 2S 0.00504 0.14289 0.30028 0.12949 0.23452 18 3PX -0.00011 -0.00657 -0.00015 -0.00230 -0.00484 19 3PY -0.00001 -0.00072 -0.00090 0.00500 -0.00229 20 3PZ -0.00011 -0.00640 -0.00526 -0.00058 0.00092 21 3 H 1S -0.00073 0.13882 0.09896 -0.19150 -0.18271 22 2S 0.00504 0.14292 0.14089 -0.27272 -0.26022 23 3PX -0.00006 -0.00344 0.00416 0.00287 0.00221 24 3PY 0.00007 0.00412 0.00141 0.00201 -0.00491 25 3PZ 0.00012 0.00747 0.00335 -0.00408 -0.00036 26 4 H 1S -0.00073 0.13875 -0.20067 -0.11774 0.16039 27 2S 0.00504 0.14285 -0.28577 -0.16769 0.22848 28 3PX 0.00011 0.00698 -0.00022 -0.00323 0.00423 29 3PY 0.00008 0.00499 -0.00440 0.00285 0.00149 30 3PZ -0.00005 -0.00332 0.00305 0.00343 0.00307 31 5 H 1S -0.00073 0.13877 -0.10923 0.21833 -0.14232 32 2S 0.00504 0.14287 -0.15556 0.31096 -0.20271 33 3PX 0.00005 0.00303 0.00420 0.00288 -0.00215 34 3PY -0.00014 -0.00839 0.00350 -0.00228 0.00311 35 3PZ 0.00004 0.00225 -0.00071 0.00384 0.00394 6 7 8 9 10 V V V V V Eigenvalues -- 0.41610 0.41615 0.41622 0.43599 0.67304 1 1 B 1S -0.00023 -0.00012 0.00028 -0.19477 -0.00002 2 2S 0.00024 0.00013 -0.00031 0.21320 -0.00015 3 2PX -0.02559 0.03214 0.25406 0.00036 -1.01087 4 2PY -0.13433 0.21567 -0.04078 -0.00003 0.12845 5 2PZ 0.21796 0.13658 0.00466 -0.00035 -0.16647 6 3S 0.00329 0.00173 -0.00390 3.26389 0.00050 7 3PX -0.16755 0.21062 1.66590 0.00288 1.13632 8 3PY -0.87989 1.41348 -0.26746 -0.00023 -0.14432 9 3PZ 1.42809 0.89540 0.03063 -0.00276 0.18696 10 4XX -0.00394 -0.00015 0.00006 0.02642 -0.00202 11 4YY 0.00362 -0.00193 0.00400 0.02641 0.02429 12 4ZZ 0.00039 0.00212 -0.00415 0.02640 -0.02228 13 4XY -0.00543 0.00158 0.00150 0.00000 0.00632 14 4XZ -0.00143 -0.00597 -0.00340 0.00000 -0.02409 15 4YZ 0.00129 0.00291 -0.00400 -0.00001 -0.02055 16 2 H 1S -0.04781 -0.05242 -0.07042 0.02244 -0.21934 17 2S -0.85825 -0.94158 -1.26487 -1.29320 0.05346 18 3PX -0.00495 -0.00245 0.00712 -0.00253 0.02456 19 3PY -0.00705 0.01022 -0.00261 -0.00028 0.00295 20 3PZ 0.00718 0.00281 -0.00507 -0.00247 0.02478 21 3 H 1S 0.04913 0.07604 -0.04247 0.02233 -0.07953 22 2S 0.88010 1.36410 -0.76185 -1.29630 0.01915 23 3PX 0.00071 0.00465 0.01083 -0.00132 0.00377 24 3PY -0.00901 0.00698 0.00004 0.00160 -0.00569 25 3PZ 0.00647 0.00008 0.00395 0.00287 -0.01075 26 4 H 1S -0.06643 0.03573 0.06558 0.02258 0.16886 27 2S -1.19281 0.64142 1.18090 -1.28980 -0.04114 28 3PX 0.00419 -0.00134 0.00717 0.00271 0.01991 29 3PY -0.00274 0.00856 -0.00587 0.00191 0.01513 30 3PZ 0.00819 0.00815 0.00280 -0.00128 -0.01015 31 5 H 1S 0.06504 -0.05938 0.04732 0.02249 0.12984 32 2S 1.16592 -1.06663 0.85214 -1.29227 -0.03185 33 3PX -0.00357 0.00370 0.01087 0.00119 0.00591 34 3PY -0.00023 0.00480 0.00266 -0.00324 -0.01926 35 3PZ 0.00905 0.00832 -0.00102 0.00085 0.00502 11 12 13 14 15 V V V V V Eigenvalues -- 0.67305 0.67309 0.96295 1.14560 1.14569 1 1 B 1S 0.00002 -0.00001 -0.13655 -0.00001 0.00001 2 2S -0.00003 0.00008 -1.72461 0.00129 -0.00067 3 2PX 0.05501 -0.20296 0.00014 -0.05701 -0.05868 4 2PY -0.62746 -0.80997 -0.00006 -0.30000 -0.51428 5 2PZ -0.81819 0.60752 0.00012 0.51721 -0.30482 6 3S -0.00022 0.00011 4.79170 -0.00311 0.00158 7 3PX -0.06183 0.22814 0.00049 0.11704 0.12048 8 3PY 0.70500 0.91004 0.00012 0.61585 1.05584 9 3PZ 0.91890 -0.68228 -0.00123 -1.06164 0.62576 10 4XX -0.00921 0.02109 -0.08599 -0.20811 0.00288 11 4YY -0.00613 -0.02218 -0.08565 0.18601 0.11354 12 4ZZ 0.01531 0.00112 -0.08543 0.02213 -0.11643 13 4XY -0.00400 0.03319 0.00008 -0.28210 -0.08827 14 4XZ -0.03244 -0.00632 0.00000 -0.08364 0.30618 15 4YZ 0.02151 -0.00207 -0.00010 0.07164 -0.15754 16 2 H 1S -0.15342 0.05679 -0.36019 -0.45414 0.45180 17 2S 0.03812 -0.01432 -0.91187 0.87605 -0.87136 18 3PX 0.01800 -0.00685 -0.00597 -0.04119 0.03321 19 3PY 0.00128 -0.00161 -0.00065 -0.02435 -0.03066 20 3PZ 0.01656 -0.00579 -0.00576 -0.00143 0.01559 21 3 H 1S 0.25604 -0.05460 -0.36004 0.47084 -0.70016 22 2S -0.06315 0.01354 -0.91307 -0.90745 1.34988 23 3PX -0.01561 0.00312 -0.00314 0.01642 -0.03411 24 3PY 0.01810 -0.00489 0.00376 -0.04457 0.00142 25 3PZ 0.03313 -0.00659 0.00671 -0.00911 0.04491 26 4 H 1S 0.00090 0.21521 -0.36029 -0.60300 -0.32759 27 2S 0.00001 -0.05290 -0.91127 1.16282 0.63134 28 3PX 0.00018 0.02653 0.00632 0.04879 0.02466 29 3PY -0.00060 0.01823 0.00446 0.01735 -0.01428 30 3PZ -0.00094 -0.01204 -0.00297 0.00991 -0.03417 31 5 H 1S -0.10348 -0.21739 -0.36018 0.58526 0.57657 32 2S 0.02540 0.05338 -0.91215 -1.12787 -1.11172 33 3PX -0.00551 -0.01193 0.00277 -0.02600 -0.02578 34 3PY 0.01478 0.03160 -0.00755 0.04119 0.02581 35 3PZ -0.00503 -0.00803 0.00197 0.01845 -0.03679 16 17 18 19 20 V V V V V Eigenvalues -- 1.14583 1.23926 1.44132 1.44142 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0.00009 -0.00010 -0.00009 35 3PZ -0.00243 -0.00370 0.00002 -0.00001 -0.00001 26 27 28 29 30 26 4 H 1S 0.19821 27 2S 0.26711 0.36485 28 3PX 0.00414 0.00514 0.00015 29 3PY 0.00296 0.00367 0.00007 0.00011 30 3PZ -0.00197 -0.00244 -0.00004 -0.00003 0.00008 31 5 H 1S -0.01471 -0.03619 -0.00063 0.00316 -0.00096 32 2S -0.03618 -0.06715 -0.00166 0.00396 -0.00101 33 3PX -0.00221 -0.00348 0.00000 0.00000 0.00001 34 3PY -0.00220 -0.00221 -0.00008 -0.00012 0.00008 35 3PZ 0.00127 0.00156 0.00004 0.00006 0.00003 31 32 33 34 35 31 5 H 1S 0.19822 32 2S 0.26711 0.36485 33 3PX 0.00179 0.00222 0.00008 34 3PY -0.00498 -0.00617 -0.00005 0.00020 35 3PZ 0.00133 0.00165 0.00001 -0.00004 0.00007 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.04132 2 2S 0.00106 0.16798 3 2PX 0.00000 0.00000 0.22149 4 2PY 0.00000 0.00000 0.00000 0.22145 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.22148 6 3S -0.02306 0.08056 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 0.05977 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 -0.00051 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 0.03603 0.00043 0.03417 17 2S -0.00436 0.04117 0.04911 0.00059 0.04659 18 3PX -0.00005 0.00062 -0.00001 0.00001 0.00076 19 3PY 0.00000 0.00001 0.00001 0.00047 0.00001 20 3PZ -0.00004 0.00059 0.00076 0.00001 -0.00002 21 3 H 1S -0.00127 0.02019 0.00986 0.01419 0.04658 22 2S -0.00436 0.04116 0.01344 0.01935 0.06351 23 3PX -0.00001 0.00017 0.00019 0.00009 0.00028 24 3PY -0.00002 0.00024 0.00009 0.00010 0.00041 25 3PZ -0.00006 0.00080 0.00028 0.00041 0.00015 26 4 H 1S -0.00127 0.02018 0.04067 0.02075 0.00918 27 2S -0.00436 0.04116 0.05546 0.02831 0.01252 28 3PX -0.00005 0.00070 0.00005 0.00052 0.00023 29 3PY -0.00003 0.00036 0.00052 0.00000 0.00012 30 3PZ -0.00001 0.00016 0.00023 0.00012 0.00020 31 5 H 1S -0.00127 0.02018 0.00763 0.05876 0.00422 32 2S -0.00436 0.04116 0.01041 0.08013 0.00575 33 3PX -0.00001 0.00013 0.00024 0.00028 0.00002 34 3PY -0.00007 0.00101 0.00028 0.00051 0.00015 35 3PZ -0.00001 0.00007 0.00002 0.00015 0.00034 6 7 8 9 10 6 3S 0.06066 7 3PX 0.00000 0.04139 8 3PY 0.00000 0.00000 0.04144 9 3PZ 0.00000 0.00000 0.00000 0.04147 10 4XX 0.00042 0.00000 0.00000 0.00000 0.00052 11 4YY 0.00042 0.00000 0.00000 0.00000 -0.00005 12 4ZZ 0.00042 0.00000 0.00000 0.00000 0.00004 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 0.01550 0.01897 0.00023 0.01801 0.00102 17 2S 0.03281 0.03695 0.00044 0.03509 0.00209 18 3PX 0.00021 0.00000 0.00000 0.00015 0.00001 19 3PY 0.00000 0.00000 0.00024 0.00000 0.00000 20 3PZ 0.00020 0.00015 0.00000 0.00001 -0.00001 21 3 H 1S 0.01549 0.00519 0.00748 0.02455 -0.00052 22 2S 0.03278 0.01011 0.01457 0.04783 -0.00198 23 3PX 0.00006 0.00015 0.00002 0.00005 0.00000 24 3PY 0.00008 0.00002 0.00011 0.00008 -0.00001 25 3PZ 0.00027 0.00005 0.00008 -0.00001 0.00000 26 4 H 1S 0.01549 0.02143 0.01094 0.00484 0.00150 27 2S 0.03281 0.04174 0.02132 0.00944 0.00292 28 3PX 0.00024 -0.00001 0.00010 0.00004 0.00001 29 3PY 0.00012 0.00010 0.00007 0.00002 0.00001 30 3PZ 0.00005 0.00004 0.00002 0.00016 -0.00001 31 5 H 1S 0.01549 0.00402 0.03097 0.00222 -0.00055 32 2S 0.03279 0.00783 0.06035 0.00433 -0.00228 33 3PX 0.00004 0.00017 0.00005 0.00000 0.00000 34 3PY 0.00034 0.00005 0.00001 0.00003 -0.00001 35 3PZ 0.00002 0.00000 0.00003 0.00020 0.00000 11 12 13 14 15 11 4YY 0.00091 12 4ZZ -0.00009 0.00065 13 4XY 0.00000 0.00000 0.00077 14 4XZ 0.00000 0.00000 0.00000 0.00111 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 16 2 H 1S -0.00057 0.00084 0.00005 0.00362 0.00004 17 2S -0.00319 0.00176 0.00002 0.00181 0.00002 18 3PX 0.00000 -0.00001 0.00000 0.00003 0.00000 19 3PY 0.00000 0.00000 -0.00003 0.00000 -0.00002 20 3PZ -0.00001 0.00001 0.00000 0.00003 0.00000 21 3 H 1S -0.00040 0.00220 0.00041 0.00135 0.00194 22 2S -0.00137 0.00401 0.00021 0.00068 0.00097 23 3PX 0.00001 -0.00001 0.00000 -0.00002 0.00000 24 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 25 3PZ -0.00003 0.00003 0.00000 0.00001 0.00003 26 4 H 1S -0.00012 -0.00053 0.00248 0.00110 0.00056 27 2S -0.00040 -0.00207 0.00124 0.00055 0.00028 28 3PX -0.00003 0.00000 0.00004 0.00001 0.00000 29 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00001 0.00000 0.00000 -0.00002 0.00000 31 5 H 1S 0.00398 -0.00058 0.00132 0.00009 0.00073 32 2S 0.00644 -0.00272 0.00066 0.00005 0.00037 33 3PX 0.00000 0.00000 -0.00002 -0.00001 -0.00001 34 3PY 0.00006 -0.00001 0.00002 -0.00001 0.00001 35 3PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00002 16 17 18 19 20 16 2 H 1S 0.19823 17 2S 0.17582 0.36477 18 3PX 0.00000 0.00000 0.00014 19 3PY 0.00000 0.00000 0.00000 0.00006 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 21 3 H 1S -0.00009 -0.00350 0.00000 0.00000 0.00002 22 2S -0.00350 -0.02067 -0.00003 0.00005 0.00023 23 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00001 0.00019 0.00000 0.00000 0.00000 26 4 H 1S -0.00009 -0.00349 0.00002 0.00000 0.00000 27 2S -0.00349 -0.02059 0.00021 0.00007 -0.00003 28 3PX 0.00001 0.00019 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 31 5 H 1S -0.00009 -0.00350 0.00001 0.00001 0.00000 32 2S -0.00350 -0.02062 0.00006 0.00015 0.00004 33 3PX 0.00001 0.00014 0.00000 0.00000 0.00000 34 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 35 3PZ 0.00001 0.00013 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.19823 22 2S 0.17583 0.36478 23 3PX 0.00000 0.00000 0.00008 24 3PY 0.00000 0.00000 0.00000 0.00009 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 26 4 H 1S -0.00009 -0.00350 0.00001 0.00000 0.00001 27 2S -0.00350 -0.02063 0.00016 0.00001 0.00007 28 3PX 0.00001 0.00007 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00001 0.00018 0.00000 0.00000 0.00000 31 5 H 1S -0.00009 -0.00349 0.00000 0.00002 0.00000 32 2S -0.00349 -0.02061 0.00004 0.00024 -0.00003 33 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 34 3PY 0.00001 0.00011 0.00000 0.00000 0.00000 35 3PZ 0.00001 0.00009 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.19821 27 2S 0.17583 0.36485 28 3PX 0.00000 0.00000 0.00015 29 3PY 0.00000 0.00000 0.00000 0.00011 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 -0.02064 -0.00003 0.00025 0.00003 33 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 34 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.19822 32 2S 0.17584 0.36485 33 3PX 0.00000 0.00000 0.00008 34 3PY 0.00000 0.00000 0.00000 0.00020 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 Gross orbital populations: 1 1 1 B 1S 1.99148 2 2S 0.49830 3 2PX 0.50647 4 2PY 0.50638 5 2PZ 0.50642 6 3S 0.31419 7 3PX 0.24809 8 3PY 0.24823 9 3PZ 0.24829 10 4XX 0.00098 11 4YY 0.00339 12 4ZZ 0.00178 13 4XY 0.00716 14 4XZ 0.01036 15 4YZ 0.00551 16 2 H 1S 0.51059 17 2S 0.70988 18 3PX 0.00212 19 3PY 0.00104 20 3PZ 0.00207 21 3 H 1S 0.51060 22 2S 0.70987 23 3PX 0.00133 24 3PY 0.00146 25 3PZ 0.00244 26 4 H 1S 0.51055 27 2S 0.71000 28 3PX 0.00226 29 3PY 0.00166 30 3PZ 0.00131 31 5 H 1S 0.51056 32 2S 0.70998 33 3PX 0.00126 34 3PY 0.00281 35 3PZ 0.00116 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.528102 0.392251 0.392256 0.392208 0.392216 2 H 0.392251 0.914991 -0.027231 -0.027127 -0.027173 3 H 0.392256 -0.027231 0.915018 -0.027177 -0.027158 4 H 0.392208 -0.027127 -0.027177 0.915074 -0.027199 5 H 0.392216 -0.027173 -0.027158 -0.027199 0.915083 Mulliken charges: 1 1 B -0.097033 2 H -0.225711 3 H -0.225708 4 H -0.225779 5 H -0.225769 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 52.9837 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0001 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9178 YY= -13.9180 ZZ= -13.9173 XY= -0.0001 XZ= 0.0002 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0001 YY= -0.0003 ZZ= 0.0004 XY= -0.0001 XZ= 0.0002 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1112 YYY= -0.9935 ZZZ= 0.3236 XYY= 0.8129 XXY= 0.4600 XXZ= -0.8229 XZZ= -0.9210 YZZ= 0.5328 YYZ= 0.4984 XYZ= -0.7719 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.7845 YYYY= -33.0595 ZZZZ= -32.8598 XXXY= -0.3028 XXXZ= -0.0890 YYYX= 0.2334 YYYZ= 0.2451 ZZZX= -0.0134 ZZZY= -0.3275 XXYY= -11.0463 XXZZ= -11.2312 YYZZ= -10.9460 XXYZ= 0.0842 YYXZ= 0.1033 ZZXY= 0.0687 N-N= 1.010821457223D+01 E-N=-8.486182269604D+01 KE= 2.699899374811D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.421297 10.801056 2 O -0.225867 0.787832 3 O -0.031906 0.636856 4 O -0.031822 0.636868 5 O -0.031774 0.636884 6 V 0.416100 0.587038 7 V 0.416153 0.587023 8 V 0.416222 0.587045 9 V 0.435991 1.009199 10 V 0.673038 1.393780 11 V 0.673054 1.393898 12 V 0.673089 1.393984 13 V 0.962945 1.314171 14 V 1.145596 2.055008 15 V 1.145691 2.055196 16 V 1.145826 2.055494 17 V 1.239260 2.429756 18 V 1.441315 1.941651 19 V 1.441416 1.941732 20 V 1.989894 2.701297 21 V 1.990054 2.701496 22 V 1.990323 2.701847 23 V 2.318189 2.772862 24 V 2.318234 2.772898 25 V 2.318251 2.772929 26 V 2.721203 3.204757 27 V 2.721469 3.205075 28 V 2.721633 3.205252 29 V 2.916345 3.426657 30 V 2.916734 3.427099 31 V 3.139347 4.080069 32 V 3.425120 4.337415 33 V 3.425220 4.337744 34 V 3.425436 4.337937 35 V 3.891321 7.669947 Total kinetic energy from orbitals= 2.699899374811D+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: bh4- optimisation Storage needed: 3899 in NPA, 5045 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99968 -6.33127 2 B 1 S Val( 2S) 0.86820 0.27251 3 B 1 S Ryd( 3S) 0.00000 0.99125 4 B 1 S Ryd( 4S) 0.00000 3.83387 5 B 1 px Val( 2p) 0.91476 0.31955 6 B 1 px Ryd( 3p) 0.00000 0.66955 7 B 1 py Val( 2p) 0.91471 0.31945 8 B 1 py Ryd( 3p) 0.00000 0.66959 9 B 1 pz Val( 2p) 0.91474 0.31942 10 B 1 pz Ryd( 3p) 0.00000 0.66961 11 B 1 dxy Ryd( 3d) 0.00057 2.10634 12 B 1 dxz Ryd( 3d) 0.00082 2.24755 13 B 1 dyz Ryd( 3d) 0.00044 2.03321 14 B 1 dx2y2 Ryd( 3d) 0.00042 2.02468 15 B 1 dz2 Ryd( 3d) 0.00036 1.99023 16 H 2 S Val( 1S) 1.09587 0.23445 17 H 2 S Ryd( 2S) 0.00012 1.02888 18 H 2 px Ryd( 2p) 0.00015 2.82040 19 H 2 py Ryd( 2p) 0.00003 2.50672 20 H 2 pz Ryd( 2p) 0.00014 2.80377 21 H 3 S Val( 1S) 1.09586 0.23449 22 H 3 S Ryd( 2S) 0.00012 1.02887 23 H 3 px Ryd( 2p) 0.00006 2.58986 24 H 3 py Ryd( 2p) 0.00008 2.62797 25 H 3 pz Ryd( 2p) 0.00018 2.91320 26 H 4 S Val( 1S) 1.09591 0.23437 27 H 4 S Ryd( 2S) 0.00012 1.02892 28 H 4 px Ryd( 2p) 0.00016 2.86116 29 H 4 py Ryd( 2p) 0.00010 2.68566 30 H 4 pz Ryd( 2p) 0.00006 2.58364 31 H 5 S Val( 1S) 1.09590 0.23440 32 H 5 S Ryd( 2S) 0.00012 1.02892 33 H 5 px Ryd( 2p) 0.00006 2.57015 34 H 5 py Ryd( 2p) 0.00022 3.02049 35 H 5 pz Ryd( 2p) 0.00005 2.53997 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.61469 1.99968 3.61241 0.00260 5.61469 H 2 -0.09631 0.00000 1.09587 0.00044 1.09631 H 3 -0.09630 0.00000 1.09586 0.00044 1.09630 H 4 -0.09636 0.00000 1.09591 0.00044 1.09636 H 5 -0.09634 0.00000 1.09590 0.00044 1.09634 ======================================================================= * Total * -1.00000 1.99968 7.99596 0.00437 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9838% of 2) Valence 7.99596 ( 99.9495% of 8) Natural Minimal Basis 9.99563 ( 99.9563% of 10) Natural Rydberg Basis 0.00437 ( 0.0437% 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 9.99840 0.00160 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.99872 ( 99.984% of 8) ================== ============================ Total Lewis 9.99840 ( 99.984% of 10) ----------------------------------------------------- Valence non-Lewis 0.00085 ( 0.009% of 10) Rydberg non-Lewis 0.00075 ( 0.007% of 10) ================== ============================ Total non-Lewis 0.00160 ( 0.016% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99968) BD ( 1) B 1 - H 2 ( 45.19%) 0.6722* B 1 s( 25.00%)p 3.00( 74.92%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 0.6181 0.0000 0.0677 0.0000 0.6022 0.0000 0.0026 0.0229 0.0025 0.0116 0.0060 ( 54.81%) 0.7403* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0109 -0.0012 -0.0106 2. (1.99968) BD ( 1) B 1 - H 3 ( 45.19%) 0.6722* B 1 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 0.3233 0.0000 -0.3880 0.0000 -0.7030 0.0000 -0.0077 -0.0140 0.0168 -0.0014 0.0130 ( 54.81%) 0.7403* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0057 0.0068 0.0124 3. (1.99968) BD ( 1) B 1 - H 4 ( 45.19%) 0.6722* B 1 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 -0.6569 0.0000 -0.4694 0.0000 0.3122 0.0000 0.0190 -0.0126 -0.0090 0.0065 -0.0081 ( 54.81%) 0.7404* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0116 0.0083 -0.0055 4. (1.99968) BD ( 1) B 1 - H 5 ( 45.19%) 0.6722* B 1 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 -0.2846 0.0000 0.7897 0.0000 -0.2115 0.0000 -0.0138 0.0037 -0.0103 -0.0167 -0.0109 ( 54.81%) 0.7403* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0050 -0.0139 0.0037 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( 0.06%)d99.99( 99.94%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 15. (0.00000) RY*(10) B 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 16. (0.00012) RY*( 1) H 2 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 -0.0590 -0.0066 -0.0618 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( 0.76%)p99.99( 99.24%) 20. (0.00012) RY*( 1) H 3 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 -0.0305 0.0380 0.0703 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( 0.75%)p99.99( 99.25%) 24. (0.00012) RY*( 1) H 4 s( 99.26%)p 0.01( 0.74%) -0.0012 0.9963 0.0638 0.0472 -0.0328 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( 0.76%)p99.99( 99.24%) 28. (0.00012) RY*( 1) H 5 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 0.0274 -0.0784 0.0212 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. (0.00021) BD*( 1) B 1 - H 2 ( 54.81%) 0.7403* B 1 s( 25.00%)p 3.00( 74.92%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 0.6181 0.0000 0.0677 0.0000 0.6022 0.0000 0.0026 0.0229 0.0025 0.0116 0.0060 ( 45.19%) -0.6722* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0109 -0.0012 -0.0106 33. (0.00021) BD*( 1) B 1 - H 3 ( 54.81%) 0.7403* B 1 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 0.3233 0.0000 -0.3880 0.0000 -0.7030 0.0000 -0.0077 -0.0140 0.0168 -0.0014 0.0130 ( 45.19%) -0.6722* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0057 0.0068 0.0124 34. (0.00021) BD*( 1) B 1 - H 4 ( 54.81%) 0.7404* B 1 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 -0.6569 0.0000 -0.4694 0.0000 0.3122 0.0000 0.0190 -0.0126 -0.0090 0.0065 -0.0081 ( 45.19%) -0.6722* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0116 0.0083 -0.0055 35. (0.00021) BD*( 1) B 1 - H 5 ( 54.81%) 0.7403* B 1 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 -0.2846 0.0000 0.7897 0.0000 -0.2115 0.0000 -0.0138 0.0037 -0.0103 -0.0167 -0.0109 ( 45.19%) -0.6722* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0050 -0.0139 0.0037 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 1.99968 -0.10240 2. BD ( 1) B 1 - H 3 1.99968 -0.10237 3. BD ( 1) B 1 - H 4 1.99968 -0.10236 4. BD ( 1) B 1 - H 5 1.99968 -0.10235 5. CR ( 1) B 1 1.99968 -6.33119 6. RY*( 1) B 1 0.00000 0.99125 7. RY*( 2) B 1 0.00000 3.83387 8. RY*( 3) B 1 0.00000 0.66954 9. RY*( 4) B 1 0.00000 0.66959 10. RY*( 5) B 1 0.00000 0.66961 11. RY*( 6) B 1 0.00000 2.10191 12. RY*( 7) B 1 0.00000 2.24128 13. RY*( 8) B 1 0.00000 2.02980 14. RY*( 9) B 1 0.00000 2.02154 15. RY*( 10) B 1 0.00000 1.98759 16. RY*( 1) H 2 0.00012 1.05681 17. RY*( 2) H 2 0.00003 2.50291 18. RY*( 3) H 2 0.00003 2.50290 19. RY*( 4) H 2 0.00000 3.09557 20. RY*( 1) H 3 0.00012 1.05674 21. RY*( 2) H 3 0.00003 2.50296 22. RY*( 3) H 3 0.00003 2.50293 23. RY*( 4) H 3 0.00000 3.09570 24. RY*( 1) H 4 0.00012 1.05691 25. RY*( 2) H 4 0.00003 2.50283 26. RY*( 3) H 4 0.00003 2.50282 27. RY*( 4) H 4 0.00000 3.09524 28. RY*( 1) H 5 0.00012 1.05685 29. RY*( 2) H 5 0.00003 2.50289 30. RY*( 3) H 5 0.00003 2.50283 31. RY*( 4) H 5 0.00000 3.09537 32. BD*( 1) B 1 - H 2 0.00021 0.65113 33. BD*( 1) B 1 - H 3 0.00021 0.65118 34. BD*( 1) B 1 - H 4 0.00021 0.65092 35. BD*( 1) B 1 - H 5 0.00021 0.65098 ------------------------------- Total Lewis 9.99840 ( 99.9840%) Valence non-Lewis 0.00085 ( 0.0085%) Rydberg non-Lewis 0.00075 ( 0.0075%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-CHWS-139|FOpt|RB3LYP|6-31G(d,p)|B1H4(1-)|VP1216| 23-Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine pop=(full,nbo)||bh4- optimisation||-1,1|B,-1.1138584777 ,0.3324171303,0.0516615054|H,-0.0519947092,0.1551359239,-0.5622459002| H,-1.8129110523,1.151591847,-0.5615833052|H,-1.7230527953,-0.743041834 2,0.1443579842|H,-0.8677586255,0.766570023,1.1861949058||Version=EM64W -G09RevD.01|State=1-A|HF=-27.2499268|RMSD=4.986e-010|RMSF=3.029e-005|D ipole=0.0000707,0.0000524,-0.0001502|Quadrupole=0.0002116,-0.0000902,- 0.0001214,-0.0002862,-0.0000767,-0.0000671|PG=C01 [X(B1H4)]||@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 23 09:58:16 2017. 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: "\\icnas4.cc.ic.ac.uk\vp1216\1styearlab\VishaliPala_bh4-.chk" ----------------- bh4- optimisation ----------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. B,0,-1.1138584777,0.3324171303,0.0516615054 H,0,-0.0519947092,0.1551359239,-0.5622459002 H,0,-1.8129110523,1.151591847,-0.5615833052 H,0,-1.7230527953,-0.7430418342,0.1443579842 H,0,-0.8677586255,0.766570023,1.1861949058 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2393 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2393 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.2395 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.2394 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4358 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.5147 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4762 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4695 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4765 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4546 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -119.9822 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 119.9629 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0461 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 119.991 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 -1.113858 0.332417 0.051662 2 1 0 -0.051995 0.155136 -0.562246 3 1 0 -1.812911 1.151592 -0.561583 4 1 0 -1.723053 -0.743042 0.144358 5 1 0 -0.867759 0.766570 1.186195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.239300 0.000000 3 H 1.239270 2.023302 0.000000 4 H 1.239485 2.024462 2.023874 0.000000 5 H 1.239443 2.023949 2.023928 2.023828 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 -0.000011 -0.000012 0.000071 2 1 0 0.885327 0.096997 0.861832 3 1 0 0.463136 -0.555557 -1.006237 4 1 0 -0.940823 -0.672026 0.446829 5 1 0 -0.407584 1.130645 -0.302779 --------------------------------------------------------------------- Rotational constants (GHZ): 122.4666047 122.4205143 122.3777190 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 10.1082145722 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: "\\icnas4.cc.ic.ac.uk\vp1216\1styearlab\VishaliPala_bh4-.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=1084249. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -27.2499268078 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0093 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 1.89D+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= 9.38D-02 1.45D-01. 15 vectors produced by pass 2 Test12= 8.33D-16 5.56D-09 XBig12= 3.15D-05 2.73D-03. 15 vectors produced by pass 3 Test12= 8.33D-16 5.56D-09 XBig12= 2.55D-08 7.16D-05. 12 vectors produced by pass 4 Test12= 8.33D-16 5.56D-09 XBig12= 5.60D-12 1.14D-06. 4 vectors produced by pass 5 Test12= 8.33D-16 5.56D-09 XBig12= 3.13D-15 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 76 with 15 vectors. Isotropic polarizability for W= 0.000000 20.02 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 -- -6.42130 -0.22587 -0.03191 -0.03182 -0.03177 Alpha virt. eigenvalues -- 0.41610 0.41615 0.41622 0.43599 0.67304 Alpha virt. eigenvalues -- 0.67305 0.67309 0.96295 1.14560 1.14569 Alpha virt. eigenvalues -- 1.14583 1.23926 1.44132 1.44142 1.98989 Alpha virt. eigenvalues -- 1.99005 1.99032 2.31819 2.31823 2.31825 Alpha virt. eigenvalues -- 2.72120 2.72147 2.72163 2.91634 2.91673 Alpha virt. eigenvalues -- 3.13935 3.42512 3.42522 3.42544 3.89132 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -6.42130 -0.22587 -0.03191 -0.03182 -0.03177 1 1 B 1S 0.99302 -0.18595 0.00001 -0.00001 -0.00002 2 2S 0.05565 0.28441 -0.00002 0.00001 0.00003 3 2PX 0.00000 0.00005 0.33187 0.00967 -0.02261 4 2PY 0.00000 -0.00001 -0.01652 0.31440 -0.10775 5 2PZ 0.00000 -0.00005 0.01824 0.10862 0.31402 6 3S -0.02619 0.17217 -0.00003 0.00001 0.00005 7 3PX 0.00000 -0.00001 0.14346 0.00418 -0.00979 8 3PY 0.00000 0.00000 -0.00714 0.13600 -0.04663 9 3PZ 0.00000 0.00002 0.00788 0.04698 0.13588 10 4XX -0.00908 0.00056 -0.00057 -0.00237 0.01308 11 4YY -0.00908 0.00055 -0.01243 0.01054 -0.01033 12 4ZZ -0.00908 0.00054 0.01300 -0.00817 -0.00276 13 4XY 0.00000 0.00000 -0.00609 -0.00856 0.01655 14 4XZ 0.00000 0.00000 0.01347 0.01706 0.00913 15 4YZ 0.00000 0.00000 0.01238 -0.01008 -0.00637 16 2 H 1S -0.00073 0.13880 0.21089 0.09092 0.16464 17 2S 0.00504 0.14289 0.30028 0.12949 0.23452 18 3PX -0.00011 -0.00657 -0.00015 -0.00230 -0.00484 19 3PY -0.00001 -0.00072 -0.00090 0.00500 -0.00229 20 3PZ -0.00011 -0.00640 -0.00526 -0.00058 0.00092 21 3 H 1S -0.00073 0.13882 0.09896 -0.19150 -0.18271 22 2S 0.00504 0.14292 0.14089 -0.27272 -0.26022 23 3PX -0.00006 -0.00344 0.00416 0.00287 0.00221 24 3PY 0.00007 0.00412 0.00141 0.00201 -0.00491 25 3PZ 0.00012 0.00747 0.00335 -0.00408 -0.00036 26 4 H 1S -0.00073 0.13875 -0.20067 -0.11774 0.16039 27 2S 0.00504 0.14285 -0.28577 -0.16769 0.22848 28 3PX 0.00011 0.00698 -0.00022 -0.00323 0.00423 29 3PY 0.00008 0.00499 -0.00440 0.00285 0.00149 30 3PZ -0.00005 -0.00332 0.00305 0.00343 0.00307 31 5 H 1S -0.00073 0.13877 -0.10923 0.21833 -0.14232 32 2S 0.00504 0.14287 -0.15556 0.31096 -0.20271 33 3PX 0.00005 0.00303 0.00420 0.00288 -0.00215 34 3PY -0.00014 -0.00839 0.00350 -0.00228 0.00311 35 3PZ 0.00004 0.00225 -0.00071 0.00384 0.00394 6 7 8 9 10 V V V V V Eigenvalues -- 0.41610 0.41615 0.41622 0.43599 0.67304 1 1 B 1S -0.00023 -0.00012 0.00028 -0.19477 -0.00002 2 2S 0.00024 0.00013 -0.00031 0.21320 -0.00015 3 2PX -0.02559 0.03214 0.25406 0.00036 -1.01087 4 2PY -0.13433 0.21567 -0.04078 -0.00003 0.12845 5 2PZ 0.21796 0.13658 0.00466 -0.00035 -0.16647 6 3S 0.00329 0.00173 -0.00390 3.26389 0.00050 7 3PX -0.16755 0.21062 1.66590 0.00288 1.13632 8 3PY -0.87989 1.41348 -0.26746 -0.00023 -0.14432 9 3PZ 1.42809 0.89540 0.03063 -0.00276 0.18696 10 4XX -0.00394 -0.00015 0.00006 0.02642 -0.00202 11 4YY 0.00362 -0.00193 0.00400 0.02641 0.02429 12 4ZZ 0.00039 0.00212 -0.00415 0.02640 -0.02228 13 4XY -0.00543 0.00158 0.00150 0.00000 0.00632 14 4XZ -0.00143 -0.00597 -0.00340 0.00000 -0.02409 15 4YZ 0.00129 0.00291 -0.00400 -0.00001 -0.02055 16 2 H 1S -0.04781 -0.05242 -0.07042 0.02244 -0.21934 17 2S -0.85825 -0.94158 -1.26487 -1.29320 0.05346 18 3PX -0.00495 -0.00245 0.00712 -0.00253 0.02456 19 3PY -0.00705 0.01022 -0.00261 -0.00028 0.00295 20 3PZ 0.00718 0.00281 -0.00507 -0.00247 0.02478 21 3 H 1S 0.04913 0.07604 -0.04247 0.02233 -0.07953 22 2S 0.88010 1.36410 -0.76185 -1.29630 0.01915 23 3PX 0.00071 0.00465 0.01083 -0.00132 0.00377 24 3PY -0.00901 0.00698 0.00004 0.00160 -0.00569 25 3PZ 0.00647 0.00008 0.00395 0.00287 -0.01075 26 4 H 1S -0.06643 0.03573 0.06558 0.02258 0.16886 27 2S -1.19281 0.64142 1.18090 -1.28980 -0.04114 28 3PX 0.00419 -0.00134 0.00717 0.00271 0.01991 29 3PY -0.00274 0.00856 -0.00587 0.00191 0.01513 30 3PZ 0.00819 0.00815 0.00280 -0.00128 -0.01015 31 5 H 1S 0.06504 -0.05938 0.04732 0.02249 0.12984 32 2S 1.16592 -1.06663 0.85214 -1.29227 -0.03185 33 3PX -0.00357 0.00370 0.01087 0.00119 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-0.00649 -0.00464 27 2S -0.00109 -0.00589 0.01391 -0.00925 -0.00661 28 3PX -0.00014 0.00003 0.00020 -0.00004 0.00001 29 3PY 0.00014 -0.00017 0.00005 0.00001 -0.00019 30 3PZ -0.00007 0.00000 0.00001 0.00026 -0.00003 31 5 H 1S 0.01042 -0.00546 -0.00712 0.00191 -0.00529 32 2S 0.01467 -0.00794 -0.01014 0.00272 -0.00754 33 3PX 0.00000 0.00008 -0.00017 0.00017 0.00007 34 3PY -0.00021 0.00010 0.00010 0.00007 0.00009 35 3PZ 0.00002 -0.00010 0.00007 0.00018 -0.00015 16 17 18 19 20 16 2 H 1S 0.19823 17 2S 0.26709 0.36477 18 3PX -0.00390 -0.00484 0.00014 19 3PY -0.00043 -0.00053 0.00001 0.00006 20 3PZ -0.00379 -0.00470 0.00008 0.00001 0.00014 21 3 H 1S -0.01470 -0.03620 0.00079 -0.00145 -0.00293 22 2S -0.03618 -0.06718 0.00185 -0.00199 -0.00348 23 3PX 0.00205 0.00329 0.00001 0.00002 0.00000 24 3PY 0.00049 0.00024 -0.00002 0.00003 -0.00008 25 3PZ 0.00263 0.00293 -0.00008 -0.00006 -0.00013 26 4 H 1S -0.01472 -0.03613 -0.00277 -0.00175 0.00077 27 2S -0.03614 -0.06701 -0.00323 -0.00241 0.00179 28 3PX 0.00265 0.00302 -0.00012 -0.00006 -0.00008 29 3PY 0.00054 0.00022 -0.00009 0.00002 -0.00002 30 3PZ 0.00200 0.00321 0.00000 0.00002 0.00001 31 5 H 1S -0.01471 -0.03616 -0.00142 0.00283 -0.00114 32 2S -0.03616 -0.06709 -0.00130 0.00411 -0.00093 33 3PX 0.00243 0.00312 -0.00003 0.00003 -0.00009 34 3PY -0.00024 0.00057 0.00009 -0.00003 0.00008 35 3PZ 0.00232 0.00306 -0.00009 0.00002 -0.00002 21 22 23 24 25 21 3 H 1S 0.19823 22 2S 0.26710 0.36478 23 3PX -0.00204 -0.00253 0.00008 24 3PY 0.00245 0.00303 -0.00003 0.00009 25 3PZ 0.00443 0.00549 -0.00005 0.00006 0.00017 26 4 H 1S -0.01471 -0.03615 -0.00259 -0.00147 0.00157 27 2S -0.03617 -0.06709 -0.00331 -0.00254 0.00142 28 3PX 0.00158 0.00149 -0.00005 0.00000 0.00013 29 3PY -0.00112 -0.00214 -0.00005 0.00003 0.00002 30 3PZ -0.00275 -0.00356 0.00008 -0.00004 -0.00006 31 5 H 1S -0.01470 -0.03613 -0.00124 0.00311 -0.00034 32 2S -0.03615 -0.06705 -0.00138 0.00398 -0.00129 33 3PX 0.00135 0.00160 0.00002 0.00007 0.00005 34 3PY -0.00190 -0.00179 0.00009 -0.00010 -0.00009 35 3PZ -0.00243 -0.00370 0.00002 -0.00001 -0.00001 26 27 28 29 30 26 4 H 1S 0.19821 27 2S 0.26711 0.36485 28 3PX 0.00414 0.00514 0.00015 29 3PY 0.00296 0.00367 0.00007 0.00011 30 3PZ -0.00197 -0.00244 -0.00004 -0.00003 0.00008 31 5 H 1S -0.01471 -0.03619 -0.00063 0.00316 -0.00096 32 2S -0.03618 -0.06715 -0.00166 0.00396 -0.00101 33 3PX -0.00221 -0.00348 0.00000 0.00000 0.00001 34 3PY -0.00220 -0.00221 -0.00008 -0.00012 0.00008 35 3PZ 0.00127 0.00156 0.00004 0.00006 0.00003 31 32 33 34 35 31 5 H 1S 0.19822 32 2S 0.26711 0.36485 33 3PX 0.00179 0.00222 0.00008 34 3PY -0.00498 -0.00617 -0.00005 0.00020 35 3PZ 0.00133 0.00165 0.00001 -0.00004 0.00007 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.04132 2 2S 0.00106 0.16798 3 2PX 0.00000 0.00000 0.22149 4 2PY 0.00000 0.00000 0.00000 0.22145 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.22148 6 3S -0.02306 0.08056 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 0.05977 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 -0.00051 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 0.03603 0.00043 0.03417 17 2S -0.00436 0.04117 0.04911 0.00059 0.04659 18 3PX -0.00005 0.00062 -0.00001 0.00001 0.00076 19 3PY 0.00000 0.00001 0.00001 0.00047 0.00001 20 3PZ -0.00004 0.00059 0.00076 0.00001 -0.00002 21 3 H 1S -0.00127 0.02019 0.00986 0.01419 0.04658 22 2S -0.00436 0.04116 0.01344 0.01935 0.06351 23 3PX -0.00001 0.00017 0.00019 0.00009 0.00028 24 3PY -0.00002 0.00024 0.00009 0.00010 0.00041 25 3PZ -0.00006 0.00080 0.00028 0.00041 0.00015 26 4 H 1S -0.00127 0.02018 0.04067 0.02075 0.00918 27 2S -0.00436 0.04116 0.05546 0.02831 0.01252 28 3PX -0.00005 0.00070 0.00005 0.00052 0.00023 29 3PY -0.00003 0.00036 0.00052 0.00000 0.00012 30 3PZ -0.00001 0.00016 0.00023 0.00012 0.00020 31 5 H 1S -0.00127 0.02018 0.00763 0.05876 0.00422 32 2S -0.00436 0.04116 0.01041 0.08013 0.00575 33 3PX -0.00001 0.00013 0.00024 0.00028 0.00002 34 3PY -0.00007 0.00101 0.00028 0.00051 0.00015 35 3PZ -0.00001 0.00007 0.00002 0.00015 0.00034 6 7 8 9 10 6 3S 0.06066 7 3PX 0.00000 0.04139 8 3PY 0.00000 0.00000 0.04144 9 3PZ 0.00000 0.00000 0.00000 0.04147 10 4XX 0.00042 0.00000 0.00000 0.00000 0.00052 11 4YY 0.00042 0.00000 0.00000 0.00000 -0.00005 12 4ZZ 0.00042 0.00000 0.00000 0.00000 0.00004 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 0.01550 0.01897 0.00023 0.01801 0.00102 17 2S 0.03281 0.03695 0.00044 0.03509 0.00209 18 3PX 0.00021 0.00000 0.00000 0.00015 0.00001 19 3PY 0.00000 0.00000 0.00024 0.00000 0.00000 20 3PZ 0.00020 0.00015 0.00000 0.00001 -0.00001 21 3 H 1S 0.01549 0.00519 0.00748 0.02455 -0.00052 22 2S 0.03278 0.01011 0.01457 0.04783 -0.00198 23 3PX 0.00006 0.00015 0.00002 0.00005 0.00000 24 3PY 0.00008 0.00002 0.00011 0.00008 -0.00001 25 3PZ 0.00027 0.00005 0.00008 -0.00001 0.00000 26 4 H 1S 0.01549 0.02143 0.01094 0.00484 0.00150 27 2S 0.03281 0.04174 0.02132 0.00944 0.00292 28 3PX 0.00024 -0.00001 0.00010 0.00004 0.00001 29 3PY 0.00012 0.00010 0.00007 0.00002 0.00001 30 3PZ 0.00005 0.00004 0.00002 0.00016 -0.00001 31 5 H 1S 0.01549 0.00402 0.03097 0.00222 -0.00055 32 2S 0.03279 0.00783 0.06035 0.00433 -0.00228 33 3PX 0.00004 0.00017 0.00005 0.00000 0.00000 34 3PY 0.00034 0.00005 0.00001 0.00003 -0.00001 35 3PZ 0.00002 0.00000 0.00003 0.00020 0.00000 11 12 13 14 15 11 4YY 0.00091 12 4ZZ -0.00009 0.00065 13 4XY 0.00000 0.00000 0.00077 14 4XZ 0.00000 0.00000 0.00000 0.00111 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 16 2 H 1S -0.00057 0.00084 0.00005 0.00362 0.00004 17 2S -0.00319 0.00176 0.00002 0.00181 0.00002 18 3PX 0.00000 -0.00001 0.00000 0.00003 0.00000 19 3PY 0.00000 0.00000 -0.00003 0.00000 -0.00002 20 3PZ -0.00001 0.00001 0.00000 0.00003 0.00000 21 3 H 1S -0.00040 0.00220 0.00041 0.00135 0.00194 22 2S -0.00137 0.00401 0.00021 0.00068 0.00097 23 3PX 0.00001 -0.00001 0.00000 -0.00002 0.00000 24 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 25 3PZ -0.00003 0.00003 0.00000 0.00001 0.00003 26 4 H 1S -0.00012 -0.00053 0.00248 0.00110 0.00056 27 2S -0.00040 -0.00207 0.00124 0.00055 0.00028 28 3PX -0.00003 0.00000 0.00004 0.00001 0.00000 29 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00001 0.00000 0.00000 -0.00002 0.00000 31 5 H 1S 0.00398 -0.00058 0.00132 0.00009 0.00073 32 2S 0.00644 -0.00272 0.00066 0.00005 0.00037 33 3PX 0.00000 0.00000 -0.00002 -0.00001 -0.00001 34 3PY 0.00006 -0.00001 0.00002 -0.00001 0.00001 35 3PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00002 16 17 18 19 20 16 2 H 1S 0.19823 17 2S 0.17582 0.36477 18 3PX 0.00000 0.00000 0.00014 19 3PY 0.00000 0.00000 0.00000 0.00006 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 21 3 H 1S -0.00009 -0.00350 0.00000 0.00000 0.00002 22 2S -0.00350 -0.02067 -0.00003 0.00005 0.00023 23 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00001 0.00019 0.00000 0.00000 0.00000 26 4 H 1S -0.00009 -0.00349 0.00002 0.00000 0.00000 27 2S -0.00349 -0.02059 0.00021 0.00007 -0.00003 28 3PX 0.00001 0.00019 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 31 5 H 1S -0.00009 -0.00350 0.00001 0.00001 0.00000 32 2S -0.00350 -0.02062 0.00006 0.00015 0.00004 33 3PX 0.00001 0.00014 0.00000 0.00000 0.00000 34 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 35 3PZ 0.00001 0.00013 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.19823 22 2S 0.17583 0.36478 23 3PX 0.00000 0.00000 0.00008 24 3PY 0.00000 0.00000 0.00000 0.00009 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 26 4 H 1S -0.00009 -0.00350 0.00001 0.00000 0.00001 27 2S -0.00350 -0.02063 0.00016 0.00001 0.00007 28 3PX 0.00001 0.00007 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00001 0.00018 0.00000 0.00000 0.00000 31 5 H 1S -0.00009 -0.00349 0.00000 0.00002 0.00000 32 2S -0.00349 -0.02061 0.00004 0.00024 -0.00003 33 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 34 3PY 0.00001 0.00011 0.00000 0.00000 0.00000 35 3PZ 0.00001 0.00009 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.19821 27 2S 0.17583 0.36485 28 3PX 0.00000 0.00000 0.00015 29 3PY 0.00000 0.00000 0.00000 0.00011 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 -0.02064 -0.00003 0.00025 0.00003 33 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 34 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.19822 32 2S 0.17584 0.36485 33 3PX 0.00000 0.00000 0.00008 34 3PY 0.00000 0.00000 0.00000 0.00020 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 Gross orbital populations: 1 1 1 B 1S 1.99148 2 2S 0.49830 3 2PX 0.50647 4 2PY 0.50638 5 2PZ 0.50642 6 3S 0.31419 7 3PX 0.24809 8 3PY 0.24823 9 3PZ 0.24829 10 4XX 0.00098 11 4YY 0.00339 12 4ZZ 0.00178 13 4XY 0.00716 14 4XZ 0.01036 15 4YZ 0.00551 16 2 H 1S 0.51059 17 2S 0.70988 18 3PX 0.00212 19 3PY 0.00104 20 3PZ 0.00207 21 3 H 1S 0.51060 22 2S 0.70987 23 3PX 0.00133 24 3PY 0.00146 25 3PZ 0.00244 26 4 H 1S 0.51055 27 2S 0.71000 28 3PX 0.00226 29 3PY 0.00166 30 3PZ 0.00131 31 5 H 1S 0.51056 32 2S 0.70998 33 3PX 0.00126 34 3PY 0.00281 35 3PZ 0.00116 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.528102 0.392251 0.392256 0.392208 0.392216 2 H 0.392251 0.914991 -0.027231 -0.027127 -0.027173 3 H 0.392256 -0.027231 0.915018 -0.027177 -0.027158 4 H 0.392208 -0.027127 -0.027177 0.915074 -0.027199 5 H 0.392216 -0.027173 -0.027158 -0.027199 0.915083 Mulliken charges: 1 1 B -0.097033 2 H -0.225711 3 H -0.225708 4 H -0.225779 5 H -0.225769 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 APT charges: 1 1 B 0.299400 2 H -0.324810 3 H -0.324847 4 H -0.324861 5 H -0.324882 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 52.9837 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0001 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9178 YY= -13.9180 ZZ= -13.9173 XY= -0.0001 XZ= 0.0002 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0001 YY= -0.0003 ZZ= 0.0004 XY= -0.0001 XZ= 0.0002 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1112 YYY= -0.9935 ZZZ= 0.3236 XYY= 0.8129 XXY= 0.4600 XXZ= -0.8229 XZZ= -0.9210 YZZ= 0.5328 YYZ= 0.4984 XYZ= -0.7719 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.7845 YYYY= -33.0595 ZZZZ= -32.8598 XXXY= -0.3028 XXXZ= -0.0890 YYYX= 0.2334 YYYZ= 0.2451 ZZZX= -0.0134 ZZZY= -0.3275 XXYY= -11.0463 XXZZ= -11.2312 YYZZ= -10.9460 XXYZ= 0.0842 YYXZ= 0.1033 ZZXY= 0.0687 N-N= 1.010821457223D+01 E-N=-8.486182269604D+01 KE= 2.699899374811D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.421297 10.801056 2 O -0.225867 0.787832 3 O -0.031906 0.636856 4 O -0.031822 0.636868 5 O -0.031774 0.636884 6 V 0.416100 0.587038 7 V 0.416153 0.587023 8 V 0.416222 0.587045 9 V 0.435991 1.009199 10 V 0.673038 1.393780 11 V 0.673054 1.393898 12 V 0.673089 1.393984 13 V 0.962945 1.314171 14 V 1.145596 2.055008 15 V 1.145691 2.055196 16 V 1.145826 2.055494 17 V 1.239260 2.429756 18 V 1.441315 1.941651 19 V 1.441416 1.941732 20 V 1.989894 2.701297 21 V 1.990054 2.701496 22 V 1.990323 2.701847 23 V 2.318189 2.772862 24 V 2.318234 2.772898 25 V 2.318251 2.772929 26 V 2.721203 3.204757 27 V 2.721469 3.205075 28 V 2.721633 3.205252 29 V 2.916345 3.426657 30 V 2.916734 3.427099 31 V 3.139347 4.080069 32 V 3.425120 4.337415 33 V 3.425220 4.337744 34 V 3.425436 4.337937 35 V 3.891321 7.669947 Total kinetic energy from orbitals= 2.699899374811D+01 Exact polarizability: 20.033 -0.001 20.025 -0.001 0.001 20.016 Approx polarizability: 24.584 -0.001 24.572 -0.001 0.001 24.559 ******************************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: bh4- optimisation Storage needed: 3899 in NPA, 5045 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99968 -6.33127 2 B 1 S Val( 2S) 0.86820 0.27251 3 B 1 S Ryd( 3S) 0.00000 0.99125 4 B 1 S Ryd( 4S) 0.00000 3.83387 5 B 1 px Val( 2p) 0.91476 0.31955 6 B 1 px Ryd( 3p) 0.00000 0.66955 7 B 1 py Val( 2p) 0.91471 0.31945 8 B 1 py Ryd( 3p) 0.00000 0.66959 9 B 1 pz Val( 2p) 0.91474 0.31942 10 B 1 pz Ryd( 3p) 0.00000 0.66961 11 B 1 dxy Ryd( 3d) 0.00057 2.10634 12 B 1 dxz Ryd( 3d) 0.00082 2.24755 13 B 1 dyz Ryd( 3d) 0.00044 2.03321 14 B 1 dx2y2 Ryd( 3d) 0.00042 2.02468 15 B 1 dz2 Ryd( 3d) 0.00036 1.99023 16 H 2 S Val( 1S) 1.09587 0.23445 17 H 2 S Ryd( 2S) 0.00012 1.02888 18 H 2 px Ryd( 2p) 0.00015 2.82040 19 H 2 py Ryd( 2p) 0.00003 2.50672 20 H 2 pz Ryd( 2p) 0.00014 2.80377 21 H 3 S Val( 1S) 1.09586 0.23449 22 H 3 S Ryd( 2S) 0.00012 1.02887 23 H 3 px Ryd( 2p) 0.00006 2.58986 24 H 3 py Ryd( 2p) 0.00008 2.62797 25 H 3 pz Ryd( 2p) 0.00018 2.91320 26 H 4 S Val( 1S) 1.09591 0.23437 27 H 4 S Ryd( 2S) 0.00012 1.02892 28 H 4 px Ryd( 2p) 0.00016 2.86116 29 H 4 py Ryd( 2p) 0.00010 2.68566 30 H 4 pz Ryd( 2p) 0.00006 2.58364 31 H 5 S Val( 1S) 1.09590 0.23440 32 H 5 S Ryd( 2S) 0.00012 1.02892 33 H 5 px Ryd( 2p) 0.00006 2.57015 34 H 5 py Ryd( 2p) 0.00022 3.02049 35 H 5 pz Ryd( 2p) 0.00005 2.53997 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.61469 1.99968 3.61241 0.00260 5.61469 H 2 -0.09631 0.00000 1.09587 0.00044 1.09631 H 3 -0.09630 0.00000 1.09586 0.00044 1.09630 H 4 -0.09636 0.00000 1.09591 0.00044 1.09636 H 5 -0.09634 0.00000 1.09590 0.00044 1.09634 ======================================================================= * Total * -1.00000 1.99968 7.99596 0.00437 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9838% of 2) Valence 7.99596 ( 99.9495% of 8) Natural Minimal Basis 9.99563 ( 99.9563% of 10) Natural Rydberg Basis 0.00437 ( 0.0437% 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 9.99840 0.00160 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.99872 ( 99.984% of 8) ================== ============================ Total Lewis 9.99840 ( 99.984% of 10) ----------------------------------------------------- Valence non-Lewis 0.00085 ( 0.009% of 10) Rydberg non-Lewis 0.00075 ( 0.007% of 10) ================== ============================ Total non-Lewis 0.00160 ( 0.016% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99968) BD ( 1) B 1 - H 2 ( 45.19%) 0.6722* B 1 s( 25.00%)p 3.00( 74.92%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 0.6181 0.0000 0.0677 0.0000 0.6022 0.0000 0.0026 0.0229 0.0025 0.0116 0.0060 ( 54.81%) 0.7403* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0109 -0.0012 -0.0106 2. (1.99968) BD ( 1) B 1 - H 3 ( 45.19%) 0.6722* B 1 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 0.3233 0.0000 -0.3880 0.0000 -0.7030 0.0000 -0.0077 -0.0140 0.0168 -0.0014 0.0130 ( 54.81%) 0.7403* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0057 0.0068 0.0124 3. (1.99968) BD ( 1) B 1 - H 4 ( 45.19%) 0.6722* B 1 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 -0.6569 0.0000 -0.4694 0.0000 0.3122 0.0000 0.0190 -0.0126 -0.0090 0.0065 -0.0081 ( 54.81%) 0.7404* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0116 0.0083 -0.0055 4. (1.99968) BD ( 1) B 1 - H 5 ( 45.19%) 0.6722* B 1 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 -0.2846 0.0000 0.7897 0.0000 -0.2115 0.0000 -0.0138 0.0037 -0.0103 -0.0167 -0.0109 ( 54.81%) 0.7403* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0050 -0.0139 0.0037 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( 0.06%)d99.99( 99.94%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 15. (0.00000) RY*(10) B 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 16. (0.00012) RY*( 1) H 2 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 -0.0590 -0.0066 -0.0618 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( 0.76%)p99.99( 99.24%) 20. (0.00012) RY*( 1) H 3 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 -0.0305 0.0380 0.0703 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( 0.75%)p99.99( 99.25%) 24. (0.00012) RY*( 1) H 4 s( 99.26%)p 0.01( 0.74%) -0.0012 0.9963 0.0638 0.0472 -0.0328 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( 0.76%)p99.99( 99.24%) 28. (0.00012) RY*( 1) H 5 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 0.0274 -0.0784 0.0212 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. (0.00021) BD*( 1) B 1 - H 2 ( 54.81%) 0.7403* B 1 s( 25.00%)p 3.00( 74.92%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 0.6181 0.0000 0.0677 0.0000 0.6022 0.0000 0.0026 0.0229 0.0025 0.0116 0.0060 ( 45.19%) -0.6722* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0109 -0.0012 -0.0106 33. (0.00021) BD*( 1) B 1 - H 3 ( 54.81%) 0.7403* B 1 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 0.3233 0.0000 -0.3880 0.0000 -0.7030 0.0000 -0.0077 -0.0140 0.0168 -0.0014 0.0130 ( 45.19%) -0.6722* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0057 0.0068 0.0124 34. (0.00021) BD*( 1) B 1 - H 4 ( 54.81%) 0.7404* B 1 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 -0.6569 0.0000 -0.4694 0.0000 0.3122 0.0000 0.0190 -0.0126 -0.0090 0.0065 -0.0081 ( 45.19%) -0.6722* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0116 0.0083 -0.0055 35. (0.00021) BD*( 1) B 1 - H 5 ( 54.81%) 0.7403* B 1 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 -0.2846 0.0000 0.7897 0.0000 -0.2115 0.0000 -0.0138 0.0037 -0.0103 -0.0167 -0.0109 ( 45.19%) -0.6722* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0050 -0.0139 0.0037 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 1.99968 -0.10240 2. BD ( 1) B 1 - H 3 1.99968 -0.10237 3. BD ( 1) B 1 - H 4 1.99968 -0.10236 4. BD ( 1) B 1 - H 5 1.99968 -0.10235 5. CR ( 1) B 1 1.99968 -6.33119 6. RY*( 1) B 1 0.00000 0.99125 7. RY*( 2) B 1 0.00000 3.83387 8. RY*( 3) B 1 0.00000 0.66954 9. RY*( 4) B 1 0.00000 0.66959 10. RY*( 5) B 1 0.00000 0.66961 11. RY*( 6) B 1 0.00000 2.10191 12. RY*( 7) B 1 0.00000 2.24128 13. RY*( 8) B 1 0.00000 2.02980 14. RY*( 9) B 1 0.00000 2.02154 15. RY*( 10) B 1 0.00000 1.98759 16. RY*( 1) H 2 0.00012 1.05681 17. RY*( 2) H 2 0.00003 2.50291 18. RY*( 3) H 2 0.00003 2.50290 19. RY*( 4) H 2 0.00000 3.09557 20. RY*( 1) H 3 0.00012 1.05674 21. RY*( 2) H 3 0.00003 2.50296 22. RY*( 3) H 3 0.00003 2.50293 23. RY*( 4) H 3 0.00000 3.09570 24. RY*( 1) H 4 0.00012 1.05691 25. RY*( 2) H 4 0.00003 2.50283 26. RY*( 3) H 4 0.00003 2.50282 27. RY*( 4) H 4 0.00000 3.09524 28. RY*( 1) H 5 0.00012 1.05685 29. RY*( 2) H 5 0.00003 2.50289 30. RY*( 3) H 5 0.00003 2.50283 31. RY*( 4) H 5 0.00000 3.09537 32. BD*( 1) B 1 - H 2 0.00021 0.65113 33. BD*( 1) B 1 - H 3 0.00021 0.65118 34. BD*( 1) B 1 - H 4 0.00021 0.65092 35. BD*( 1) B 1 - H 5 0.00021 0.65098 ------------------------------- Total Lewis 9.99840 ( 99.9840%) Valence non-Lewis 0.00085 ( 0.0085%) 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 --- -16.5652 -3.7943 -0.0006 0.0007 0.0007 20.6673 Low frequencies --- 1121.8141 1121.8832 1122.0230 Diagonal vibrational polarizability: 3.5169746 3.5175680 3.5139937 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 -- 1121.8141 1121.8831 1122.0229 Red. masses -- 1.1931 1.1931 1.1931 Frc consts -- 0.8847 0.8848 0.8849 IR Inten -- 44.4245 44.3880 44.4311 Atom AN X Y Z X Y Z X Y Z 1 5 -0.02 -0.08 0.11 -0.02 0.11 0.07 0.13 0.00 0.03 2 1 0.30 0.36 -0.29 0.25 -0.48 -0.15 -0.18 0.04 0.29 3 1 -0.02 0.48 -0.23 -0.15 -0.23 0.15 -0.54 -0.07 -0.23 4 1 -0.28 0.07 -0.31 0.16 -0.44 -0.37 -0.24 0.25 -0.29 5 1 0.25 -0.08 -0.38 -0.08 -0.08 -0.44 -0.51 -0.23 -0.06 4 5 6 A A A Frequencies -- 1238.5118 1238.7297 2283.3269 Red. masses -- 1.0078 1.0078 1.1053 Frc consts -- 0.9108 0.9111 3.3951 IR Inten -- 0.0000 0.0000 497.3613 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 0.03 0.08 -0.04 2 1 0.21 0.38 -0.25 -0.28 0.33 0.25 0.02 0.02 0.00 3 1 -0.02 -0.44 0.23 -0.46 -0.07 -0.17 -0.02 0.05 0.04 4 1 -0.18 -0.06 -0.46 0.27 -0.42 -0.05 -0.57 -0.39 0.26 5 1 -0.01 0.13 0.48 0.47 0.16 -0.03 0.23 -0.60 0.16 7 8 9 A A A Frequencies -- 2284.0654 2284.4429 2290.8053 Red. masses -- 1.1046 1.1053 1.0084 Frc consts -- 3.3954 3.3985 3.1180 IR Inten -- 494.3955 497.2723 3.4853 Atom AN X Y Z X Y Z X Y Z 1 5 -0.09 0.04 0.01 -0.02 -0.04 -0.09 -0.01 0.00 0.00 2 1 0.32 0.05 0.33 0.51 0.05 0.48 0.38 0.04 0.37 3 1 0.15 -0.20 -0.37 -0.27 0.31 0.56 0.20 -0.24 -0.44 4 1 0.36 0.28 -0.18 0.02 0.01 -0.04 -0.34 -0.24 0.16 5 1 0.17 -0.53 0.15 -0.02 0.04 -0.04 -0.16 0.43 -0.11 ------------------- - 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 -- 14.73660 14.74215 14.74730 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 5.87746 5.87525 5.87320 Rotational constants (GHZ): 122.46660 122.42051 122.37772 Zero-point vibrational energy 89633.8 (Joules/Mol) 21.42299 (Kcal/Mol) Vibrational temperatures: 1614.04 1614.14 1614.34 1781.94 1782.25 (Kelvin) 3285.19 3286.26 3286.80 3295.95 Zero-point correction= 0.034140 (Hartree/Particle) Thermal correction to Energy= 0.037070 Thermal correction to Enthalpy= 0.038014 Thermal correction to Gibbs Free Energy= 0.014192 Sum of electronic and zero-point Energies= -27.215787 Sum of electronic and thermal Energies= -27.212857 Sum of electronic and thermal Enthalpies= -27.211912 Sum of electronic and thermal Free Energies= -27.235734 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.262 7.124 50.138 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.071 Rotational 0.889 2.981 15.823 Vibrational 21.484 1.163 0.243 Q Log10(Q) Ln(Q) Total Bot 0.296442D-06 -6.528060 -15.031414 Total V=0 0.149653D+10 9.175085 21.126413 Vib (Bot) 0.201793D-15 -15.695095 -36.139292 Vib (V=0) 0.101871D+01 0.008050 0.018535 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229273D+07 6.360353 14.645254 Rotational 0.640740D+03 2.806682 6.462623 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000028051 0.000002329 0.000044301 2 1 0.000020297 -0.000055580 0.000011365 3 1 -0.000043549 0.000027660 0.000003937 4 1 0.000049087 0.000022255 -0.000031474 5 1 0.000002217 0.000003336 -0.000028128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055580 RMS 0.000030293 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046625 RMS 0.000029699 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 A1 R1 0.18493 R2 0.00510 0.18495 R3 0.00509 0.00509 0.18475 R4 0.00509 0.00509 0.00510 0.18478 A1 0.00154 0.00154 -0.00096 -0.00210 0.01611 A2 0.00240 -0.00062 0.00267 -0.00446 -0.00681 A3 0.00470 -0.00377 -0.00418 0.00325 -0.01055 A4 -0.00062 0.00240 0.00268 -0.00446 -0.00681 A5 -0.00378 0.00470 -0.00418 0.00325 -0.01055 A6 -0.00424 -0.00424 0.00397 0.00453 0.01859 D1 -0.00298 -0.00298 -0.00210 0.00805 -0.01139 D2 0.00245 0.00245 -0.00630 0.00140 0.00682 D3 -0.00322 0.00567 -0.00315 0.00070 0.00340 D4 -0.00567 0.00322 0.00315 -0.00070 -0.00341 A2 A3 A4 A5 A6 A2 0.03072 A3 -0.01846 0.06001 A4 -0.00108 0.01903 0.03071 A5 0.01904 -0.02850 -0.01846 0.06002 A6 -0.02340 -0.02153 -0.02339 -0.02151 0.07120 D1 -0.00982 0.01256 -0.00982 0.01258 0.00590 D2 -0.00799 0.00637 -0.00799 0.00637 -0.00357 D3 -0.01198 -0.00095 0.00399 0.00732 -0.00179 D4 -0.00399 -0.00732 0.01199 0.00096 0.00179 D1 D2 D3 D4 D1 0.02600 D2 0.00144 0.01615 D3 0.00072 0.00807 0.01635 D4 -0.00072 -0.00808 0.00828 0.01636 ITU= 0 Eigenvalues --- 0.03271 0.03692 0.05635 0.10650 0.10665 Eigenvalues --- 0.18110 0.18121 0.18145 0.20014 Angle between quadratic step and forces= 35.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037848 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34194 0.00002 0.00000 0.00013 0.00013 2.34207 R2 2.34188 0.00004 0.00000 0.00019 0.00019 2.34207 R3 2.34229 -0.00005 0.00000 -0.00022 -0.00022 2.34207 R4 2.34221 -0.00002 0.00000 -0.00014 -0.00014 2.34207 A1 1.91001 0.00003 0.00000 0.00062 0.00062 1.91063 A2 1.91139 -0.00005 0.00000 -0.00076 -0.00076 1.91063 A3 1.91072 0.00000 0.00000 -0.00009 -0.00009 1.91063 A4 1.91060 -0.00001 0.00000 0.00003 0.00003 1.91063 A5 1.91073 -0.00002 0.00000 -0.00009 -0.00009 1.91063 A6 1.91034 0.00005 0.00000 0.00029 0.00029 1.91063 D1 -2.09408 -0.00001 0.00000 -0.00031 -0.00031 -2.09440 D2 2.09375 0.00002 0.00000 0.00065 0.00065 2.09439 D3 -2.09520 0.00003 0.00000 0.00080 0.00080 -2.09440 D4 2.09424 0.00001 0.00000 0.00016 0.00016 2.09440 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000823 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-6.978471D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2393 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2393 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2395 -DE/DX = 0.0 ! ! R4 R(1,5) 1.2394 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4358 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5147 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4762 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4695 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4765 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4546 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -119.9822 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 119.9629 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0461 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 119.991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RB3LYP|6-31G(d,p)|B1H4(1-)|VP1216| 23-Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||bh4- optimisation||-1,1|B,-1.1138584777,0.3324171303, 0.0516615054|H,-0.0519947092,0.1551359239,-0.5622459002|H,-1.812911052 3,1.151591847,-0.5615833052|H,-1.7230527953,-0.7430418342,0.1443579842 |H,-0.8677586255,0.766570023,1.1861949058||Version=EM64W-G09RevD.01|St ate=1-A|HF=-27.2499268|RMSD=0.000e+000|RMSF=3.029e-005|ZeroPoint=0.034 1397|Thermal=0.0370703|Dipole=0.0000707,0.0000524,-0.0001502|DipoleDer iv=0.2993458,0.0002554,-0.0000848,0.000257,0.2993369,-0.0000845,-0.000 0825,-0.0000826,0.2995187,-0.5134361,0.0577348,0.1997292,0.0576527,-0. 1776145,-0.0333812,0.1997647,-0.0334364,-0.2833799,-0.3177283,0.175499 4,-0.1313921,0.1755313,-0.3736354,0.1539586,-0.1314229,0.1539654,-0.28 3176,-0.2816395,-0.2007193,0.0172949,-0.2006594,-0.5223435,0.0304711,0 .0173041,0.0304945,-0.1706015,-0.1865419,-0.0327703,-0.0855472,-0.0327 816,-0.2257436,-0.1509639,-0.0855634,-0.1509409,-0.5623613|Polar=20.02 34326,0.0057641,20.0217731,-0.0017707,-0.0042498,20.0293524|PG=C01 [X( B1H4)]|NImag=0||0.30072276,-0.00004015,0.30055932,-0.00006142,-0.00009 697,0.30066086,-0.12799945,0.01615092,0.05592558,0.14361678,0.01615235 ,-0.03396547,-0.00934407,-0.01907991,0.03268781,0.05592637,-0.00934324 ,-0.06358947,-0.06596188,0.01102461,0.06763212,-0.07319223,0.04914105, -0.03678631,-0.01114458,0.01232397,-0.00850193,0.07898030,0.04914216,- 0.08884252,0.04310406,0.00324889,-0.00179165,0.00030331,-0.05797218,0. 09742099,-0.03678774,0.04310463,-0.06352293,0.00464943,-0.00714575,0.0 0679255,0.04338625,-0.05084301,0.06755047,-0.06306480,-0.05609902,0.00 484010,-0.00959730,-0.01585043,0.00183306,0.00765706,0.00972633,0.0000 5189,0.06699939,-0.05610167,-0.13033048,0.00853508,-0.00062915,0.00397 596,0.00116436,-0.00549957,-0.01329741,0.00217659,0.06619398,0.1464016 1,0.00483795,0.00853058,-0.03201498,0.00518504,0.00939737,-0.00049051, 0.00538030,0.00928201,-0.00048823,-0.00569644,-0.01006169,0.03038819,- 0.03646628,-0.00915281,-0.02391795,0.00512456,0.00645402,0.01670438,-0 .00230054,-0.00414519,-0.01129982,-0.00199434,-0.00396360,-0.00970686, 0.03563661,-0.00915270,-0.04742085,-0.04219810,0.00030926,-0.00090666, -0.00314905,0.00200673,0.00651059,0.01270754,-0.00397087,-0.00674969,- 0.01714827,0.01080757,0.04856660,-0.02391517,-0.04219499,-0.14153348,0 .00020183,-0.00393217,-0.01034469,-0.00347830,-0.00184637,-0.01033187, -0.00102860,-0.00181434,0.00260553,0.02822025,0.04978787,0.15960451||0 .00002805,-0.00000233,-0.00004430,-0.00002030,0.00005558,-0.00001136,0 .00004355,-0.00002766,-0.00000394,-0.00004909,-0.00002225,0.00003147,- 0.00000222,-0.00000334,0.00002813|||@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 23 09:58:27 2017.