Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379116/Gau-17495.inp" -scrdir="/scratch/webmo-13362/379116/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17496. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64L-G09RevD.01 24-Apr-2013 21-May-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --- H3B --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.19385 B2 1.19385 B3 1.19385 A1 120.00002 A2 120.00002 D1 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.193853 3 1 0 1.033907 0.000000 -0.596927 4 1 0 -1.033907 0.000000 -0.596927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193853 0.000000 3 H 1.193853 2.067814 0.000000 4 H 1.193853 2.067814 2.067814 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.193853 0.000000 3 1 0 1.033907 -0.596927 0.000000 4 1 0 -1.033907 -0.596927 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.5519202 234.5519202 117.2759601 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2068882250D+04 0.1866274590D-02 0.3106495700D+03 0.1425148170D-01 0.7068303300D+02 0.6955161850D-01 0.1986108030D+02 0.2325729330D+00 0.6299304840D+01 0.4670787120D+00 0.2127026970D+01 0.3634314400D+00 SP 3 1.00 0.000000000000 0.4727971071D+01 -0.1303937974D+00 0.7459757992D-01 0.1190337736D+01 -0.1307889514D+00 0.3078466771D+00 0.3594116829D+00 0.1130944484D+01 0.7434568342D+00 SP 1 1.00 0.000000000000 0.1267512469D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4165069015 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 21 RedAO= T EigKep= 4.34D-02 NBF= 12 1 5 3 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 5 3 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=907620. 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) = -26.6130001550 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0114 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77156 -0.51282 -0.35140 -0.35140 Alpha virt. eigenvalues -- -0.06549 0.16772 0.18011 0.18011 0.38398 Alpha virt. eigenvalues -- 0.38398 0.44454 0.47362 0.91647 0.91647 Alpha virt. eigenvalues -- 0.92038 1.25304 1.25304 1.58727 1.74981 Alpha virt. eigenvalues -- 1.74981 3.39571 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77156 -0.51282 -0.35140 -0.35140 -0.06549 1 1 B 1S 0.99266 -0.19869 0.00000 0.00000 0.00000 2 2S 0.05461 0.32740 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41554 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.41554 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48593 6 3S -0.01674 0.29150 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13580 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13580 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.62200 10 4XX -0.00943 0.02021 0.00000 -0.02611 0.00000 11 4YY -0.00943 0.02021 0.00000 0.02611 0.00000 12 4ZZ -0.01019 -0.01318 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.03015 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 -0.00079 0.16055 0.00000 0.27948 0.00000 17 2S 0.00289 0.10604 0.00000 0.28191 0.00000 18 3 H 1S -0.00079 0.16055 0.24204 -0.13974 0.00000 19 2S 0.00289 0.10604 0.24414 -0.14096 0.00000 20 4 H 1S -0.00079 0.16055 -0.24204 -0.13974 0.00000 21 2S 0.00289 0.10604 -0.24414 -0.14096 0.00000 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16772 0.18011 0.18011 0.38398 0.38398 1 1 B 1S -0.16517 0.00000 0.00000 0.00000 0.00000 2 2S 0.24249 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.32324 0.00000 -1.00922 4 2PY 0.00000 -0.32324 0.00000 -1.00922 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.56663 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.86422 0.00000 1.32135 8 3PY 0.00000 -1.86422 0.00000 1.32135 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.01484 -0.02992 0.00000 0.05543 0.00000 11 4YY 0.01484 0.02992 0.00000 -0.05543 0.00000 12 4ZZ 0.02894 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03455 0.00000 0.06400 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 -0.08005 0.11074 0.00000 -0.21834 0.00000 17 2S -1.26334 1.93282 0.00000 -0.06452 0.00000 18 3 H 1S -0.08005 -0.05537 -0.09590 0.10917 -0.18908 19 2S -1.26334 -0.96641 -1.67387 0.03226 -0.05587 20 4 H 1S -0.08005 -0.05537 0.09590 0.10917 0.18908 21 2S -1.26334 -0.96641 1.67387 0.03226 0.05587 11 12 13 14 15 (A2")--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.44454 0.47362 0.91647 0.91647 0.92038 1 1 B 1S 0.00000 -0.03908 0.00000 0.00000 0.04862 2 2S 0.00000 -1.50293 0.00000 0.00000 -1.39263 3 2PX 0.00000 0.00000 0.00000 0.67066 0.00000 4 2PY 0.00000 0.00000 0.67066 0.00000 0.00000 5 2PZ 1.18336 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.75288 0.00000 0.00000 3.33727 7 3PX 0.00000 0.00000 0.00000 -1.40856 0.00000 8 3PY 0.00000 0.00000 -1.40856 0.00000 0.00000 9 3PZ -1.11784 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.13601 0.34118 0.00000 0.10999 11 4YY 0.00000 -0.13601 -0.34118 0.00000 0.10999 12 4ZZ 0.00000 0.04472 0.00000 0.00000 -0.27014 13 4XY 0.00000 0.00000 0.00000 0.39396 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 0.00000 -0.28195 -0.86809 0.00000 0.62472 17 2S 0.00000 -0.36895 1.80112 0.00000 -1.37617 18 3 H 1S 0.00000 -0.28195 0.43404 -0.75179 0.62472 19 2S 0.00000 -0.36895 -0.90056 1.55981 -1.37617 20 4 H 1S 0.00000 -0.28195 0.43404 0.75179 0.62472 21 2S 0.00000 -0.36895 -0.90056 -1.55981 -1.37617 16 17 18 19 20 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 1.25304 1.25304 1.58727 1.74981 1.74981 1 1 B 1S 0.00000 0.00000 0.06781 0.00000 0.00000 2 2S 0.00000 0.00000 -0.02214 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.31028 4 2PY 0.00000 0.00000 0.00000 -0.31028 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.58908 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.28564 8 3PY 0.00000 0.00000 0.00000 -0.28564 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.50092 0.94782 0.00000 11 4YY 0.00000 0.00000 -0.50092 -0.94782 0.00000 12 4ZZ 0.00000 0.00000 1.09985 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 1.09444 14 4XZ 0.00000 1.00000 0.00000 0.00000 0.00000 15 4YZ 1.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.44986 0.87594 0.00000 17 2S 0.00000 0.00000 0.02208 -0.17935 0.00000 18 3 H 1S 0.00000 0.00000 0.44986 -0.43797 0.75859 19 2S 0.00000 0.00000 0.02208 0.08968 -0.15532 20 4 H 1S 0.00000 0.00000 0.44986 -0.43797 -0.75859 21 2S 0.00000 0.00000 0.02208 0.08968 0.15532 21 (A1')--V Eigenvalues -- 3.39571 1 1 B 1S -0.47246 2 2S 4.18628 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 0.00000 6 3S 0.99828 7 3PX 0.00000 8 3PY 0.00000 9 3PZ 0.00000 10 4XX -2.13002 11 4YY -2.13002 12 4ZZ -2.04414 13 4XY 0.00000 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.20005 17 2S -0.33320 18 3 H 1S 0.20005 19 2S -0.33320 20 4 H 1S 0.20005 21 2S -0.33320 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.04971 2 2S -0.02168 0.22035 3 2PX 0.00000 0.00000 0.34534 4 2PY 0.00000 0.00000 0.00000 0.34534 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14908 0.18905 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11286 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11286 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02675 0.01221 0.00000 -0.02170 0.00000 11 4YY -0.02675 0.01221 0.00000 0.02170 0.00000 12 4ZZ -0.01500 -0.00974 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02506 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 -0.06538 0.10504 0.00000 0.23227 0.00000 17 2S -0.03641 0.06975 0.00000 0.23429 0.00000 18 3 H 1S -0.06538 0.10504 0.20115 -0.11614 0.00000 19 2S -0.03641 0.06975 0.20290 -0.11715 0.00000 20 4 H 1S -0.06538 0.10504 -0.20115 -0.11614 0.00000 21 2S -0.03641 0.06975 -0.20290 -0.11715 0.00000 6 7 8 9 10 6 3S 0.17051 7 3PX 0.00000 0.03688 8 3PY 0.00000 0.00000 0.03688 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.01210 0.00000 -0.00709 0.00000 0.00236 11 4YY 0.01210 0.00000 0.00709 0.00000 -0.00037 12 4ZZ -0.00734 0.00000 0.00000 0.00000 -0.00034 13 4XY 0.00000 -0.00819 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 0.09363 0.00000 0.07591 0.00000 -0.00809 17 2S 0.06173 0.00000 0.07657 0.00000 -0.01049 18 3 H 1S 0.09363 0.06574 -0.03795 0.00000 0.01380 19 2S 0.06173 0.06631 -0.03828 0.00000 0.01159 20 4 H 1S 0.09363 -0.06574 -0.03795 0.00000 0.01380 21 2S 0.06173 -0.06631 -0.03828 0.00000 0.01159 11 12 13 14 15 11 4YY 0.00236 12 4ZZ -0.00034 0.00056 13 4XY 0.00000 0.00000 0.00182 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.02110 -0.00422 0.00000 0.00000 0.00000 17 2S 0.01896 -0.00285 0.00000 0.00000 0.00000 18 3 H 1S -0.00079 -0.00422 -0.01460 0.00000 0.00000 19 2S -0.00313 -0.00285 -0.01472 0.00000 0.00000 20 4 H 1S -0.00079 -0.00422 0.01460 0.00000 0.00000 21 2S -0.00313 -0.00285 0.01472 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20778 17 2S 0.19162 0.18146 18 3 H 1S -0.02656 -0.04474 0.20778 19 2S -0.04474 -0.05697 0.19162 0.18146 20 4 H 1S -0.02656 -0.04474 -0.02656 -0.04474 0.20778 21 2S -0.04474 -0.05697 -0.04474 -0.05697 0.19162 21 21 2S 0.18146 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.04971 2 2S -0.00483 0.22035 3 2PX 0.00000 0.00000 0.34534 4 2PY 0.00000 0.00000 0.00000 0.34534 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02962 0.16027 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07038 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07038 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00244 0.00882 0.00000 0.00000 0.00000 11 4YY -0.00244 0.00882 0.00000 0.00000 0.00000 12 4ZZ -0.00137 -0.00704 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 -0.00192 0.02941 0.00000 0.09339 0.00000 17 2S -0.00391 0.03662 0.00000 0.08493 0.00000 18 3 H 1S -0.00192 0.02941 0.07004 0.02335 0.00000 19 2S -0.00391 0.03662 0.06370 0.02123 0.00000 20 4 H 1S -0.00192 0.02941 0.07004 0.02335 0.00000 21 2S -0.00391 0.03662 0.06370 0.02123 0.00000 6 7 8 9 10 6 3S 0.17051 7 3PX 0.00000 0.03688 8 3PY 0.00000 0.00000 0.03688 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00763 0.00000 0.00000 0.00000 0.00236 11 4YY 0.00763 0.00000 0.00000 0.00000 -0.00012 12 4ZZ -0.00463 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 0.03164 0.00000 0.03491 0.00000 -0.00078 17 2S 0.04255 0.00000 0.04747 0.00000 -0.00369 18 3 H 1S 0.03164 0.02618 0.00873 0.00000 0.00525 19 2S 0.04255 0.03560 0.01187 0.00000 0.00515 20 4 H 1S 0.03164 0.02618 0.00873 0.00000 0.00525 21 2S 0.04255 0.03560 0.01187 0.00000 0.00515 11 12 13 14 15 11 4YY 0.00236 12 4ZZ -0.00011 0.00056 13 4XY 0.00000 0.00000 0.00182 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01002 -0.00041 0.00000 0.00000 0.00000 17 2S 0.00899 -0.00100 0.00000 0.00000 0.00000 18 3 H 1S -0.00015 -0.00041 0.00414 0.00000 0.00000 19 2S -0.00120 -0.00100 0.00135 0.00000 0.00000 20 4 H 1S -0.00015 -0.00041 0.00414 0.00000 0.00000 21 2S -0.00120 -0.00100 0.00135 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20778 17 2S 0.12615 0.18146 18 3 H 1S -0.00014 -0.00398 0.20778 19 2S -0.00398 -0.01663 0.12615 0.18146 20 4 H 1S -0.00014 -0.00398 -0.00014 -0.00398 0.20778 21 2S -0.00398 -0.01663 -0.00398 -0.01663 0.12615 21 21 2S 0.18146 Gross orbital populations: 1 1 1 B 1S 1.99152 2 2S 0.58447 3 2PX 0.68320 4 2PY 0.68320 5 2PZ 0.00000 6 3S 0.53434 7 3PX 0.23083 8 3PY 0.23083 9 3PZ 0.00000 10 4XX 0.03245 11 4YY 0.03245 12 4ZZ -0.01695 13 4XY 0.01281 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52194 17 2S 0.47834 18 3 H 1S 0.52194 19 2S 0.47834 20 4 H 1S 0.52194 21 2S 0.47834 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.774558 0.408200 0.408200 0.408200 2 H 0.408200 0.641522 -0.024721 -0.024721 3 H 0.408200 -0.024721 0.641522 -0.024721 4 H 0.408200 -0.024721 -0.024721 0.641522 Mulliken charges: 1 1 B 0.000842 2 H -0.000281 3 H -0.000281 4 H -0.000281 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0318 YY= -9.0318 ZZ= -6.9769 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6850 YY= -0.6850 ZZ= 1.3699 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0985 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0985 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.4844 YYYY= -22.4844 ZZZZ= -6.6291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4948 XXZZ= -5.0688 YYZZ= -5.0688 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.416506901514D+00 E-N=-7.539615023011D+01 KE= 2.631414631860D+01 Symmetry A1 KE= 2.485532234167D+01 Symmetry A2 KE= 1.928451854142D-34 Symmetry B1 KE= 1.458823976937D+00 Symmetry B2 KE= 2.543249439389D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771555 10.797315 2 (A1')--O -0.512824 0.900935 3 (E')--O -0.351402 0.729412 4 (E')--O -0.351402 0.729412 5 (A2")--V -0.065490 0.639745 6 (A1')--V 0.167725 0.934529 7 (E')--V 0.180114 0.643192 8 (E')--V 0.180114 0.643192 9 (E')--V 0.383977 1.291630 10 (E')--V 0.383977 1.291630 11 (A2")--V 0.444537 1.585005 12 (A1')--V 0.473623 1.101399 13 (E')--V 0.916469 2.157948 14 (E')--V 0.916469 2.157948 15 (A1')--V 0.920379 2.234788 16 (E")--V 1.253045 2.100000 17 (E")--V 1.253045 2.100000 18 (A1')--V 1.587270 2.590589 19 (E')--V 1.749807 2.927511 20 (E')--V 1.749807 2.927511 21 (A1')--V 3.395707 7.759418 Total kinetic energy from orbitals= 2.631414631860D+01 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379116/Gau-17496.EIn" output file "/scratch/webmo-13362/379116/Gau-17496.EOu" message file "/scratch/webmo-13362/379116/Gau-17496.EMs" fchk file "/scratch/webmo-13362/379116/Gau-17496.EFC" mat. el file "/scratch/webmo-13362/379116/Gau-17496.EUF" Writing Wrt12E file "/scratch/webmo-13362/379116/Gau-17496.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 231 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: H3B NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 B 1 s Cor( 1s) 1.99999 -6.77153 2 B 1 s Val( 2s) 0.98877 -0.06820 3 B 1 s Ryd( 3s) 0.00000 1.20548 4 B 1 s Ryd( 4s) 0.00000 2.72177 5 B 1 px Val( 2p) 0.85561 0.10410 6 B 1 px Ryd( 3p) 0.00000 0.37651 7 B 1 py Val( 2p) 0.85561 0.10410 8 B 1 py Ryd( 3p) 0.00000 0.37651 9 B 1 pz Val( 2p) 0.00000 -0.03700 10 B 1 pz Ryd( 3p) 0.00000 0.41604 11 B 1 dxy Ryd( 3d) 0.00192 1.63812 12 B 1 dxz Ryd( 3d) 0.00000 1.25304 13 B 1 dyz Ryd( 3d) 0.00000 1.25304 14 B 1 dx2y2 Ryd( 3d) 0.00192 1.63812 15 B 1 dz2 Ryd( 3d) 0.00116 1.53344 16 H 2 s Val( 1s) 1.09833 -0.02531 17 H 2 s Ryd( 2s) 0.00000 0.74525 18 H 3 s Val( 1s) 1.09833 -0.02531 19 H 3 s Ryd( 2s) 0.00000 0.74525 20 H 4 s Val( 1s) 1.09833 -0.02531 21 H 4 s Ryd( 2s) 0.00000 0.74525 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- B 1 0.29501 1.99999 2.69999 0.00500 4.70499 H 2 -0.09834 0.00000 1.09833 0.00000 1.09834 H 3 -0.09834 0.00000 1.09833 0.00000 1.09834 H 4 -0.09834 0.00000 1.09833 0.00000 1.09834 ==================================================================== * Total * 0.00000 1.99999 5.99499 0.00501 8.00000 Natural Population --------------------------------------------------------- Core 1.99999 ( 99.9997% of 2) Valence 5.99499 ( 99.9165% of 6) Natural Minimal Basis 7.99499 ( 99.9373% of 8) Natural Rydberg Basis 0.00501 ( 0.0627% of 8) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2s( 0.99)2p( 1.71)3d( 0.01) H 2 1s( 1.10) H 3 1s( 1.10) H 4 1s( 1.10) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 7.99411 0.00589 1 3 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 1.99999 (100.000% of 2) Valence Lewis 5.99411 ( 99.902% of 6) ================== ============================= Total Lewis 7.99411 ( 99.926% of 8) ----------------------------------------------------- Valence non-Lewis 0.00588 ( 0.074% of 8) Rydberg non-Lewis 0.00001 ( 0.000% of 8) ================== ============================= Total non-Lewis 0.00589 ( 0.074% of 8) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99804) BD ( 1) B 1- H 2 ( 45.07%) 0.6714* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 0.5770 0.0000 0.0000 0.0000 0.0000 0.8156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0387 -0.0197 ( 54.93%) 0.7411* H 2 s(100.00%) 1.0000 -0.0001 3. (1.99804) BD ( 1) B 1- H 3 ( 45.07%) 0.6714* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 0.5770 0.0000 0.0000 0.7063 0.0000 -0.4078 0.0000 0.0000 0.0000 -0.0335 0.0000 0.0000 0.0193 -0.0197 ( 54.93%) 0.7411* H 3 s(100.00%) 1.0000 -0.0001 4. (1.99804) BD ( 1) B 1- H 4 ( 45.07%) 0.6714* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 0.5770 0.0000 0.0000 -0.7063 0.0000 -0.4078 0.0000 0.0000 0.0000 0.0335 0.0000 0.0000 0.0193 -0.0197 ( 54.93%) 0.7411* H 4 s(100.00%) 1.0000 -0.0001 ---------------- non-Lewis ---------------------------------------------------- 5. (0.00000) LV ( 1) B 1 s( 0.00%)p 1.00(100.00%) 6. (0.00196) BD*( 1) B 1- H 2 ( 54.93%) 0.7411* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 -0.5770 0.0000 0.0000 0.0000 0.0000 -0.8156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0387 0.0197 ( 45.07%) -0.6714* H 2 s(100.00%) -1.0000 0.0001 7. (0.00196) BD*( 1) B 1- H 3 ( 54.93%) 0.7411* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 -0.5770 0.0000 0.0000 -0.7063 0.0000 0.4078 0.0000 0.0000 0.0000 0.0335 0.0000 0.0000 -0.0193 0.0197 ( 45.07%) -0.6714* H 3 s(100.00%) -1.0000 0.0001 8. (0.00196) BD*( 1) B 1- H 4 ( 54.93%) 0.7411* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 -0.5770 0.0000 0.0000 0.7063 0.0000 0.4078 0.0000 0.0000 0.0000 -0.0335 0.0000 0.0000 -0.0193 0.0197 ( 45.07%) -0.6714* H 4 s(100.00%) -1.0000 0.0001 9. (0.00000) RY ( 1) B 1 s( 77.58%)p 0.00( 0.00%)d 0.29( 22.42%) 10. (0.00000) RY ( 2) B 1 s(100.00%) 11. (0.00000) RY ( 3) B 1 s( 3.49%)p24.25( 84.53%)d 3.44( 11.98%) 12. (0.00000) RY ( 4) B 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY ( 5) B 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY ( 6) B 1 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 15. (0.00000) RY ( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY ( 8) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY ( 9) B 1 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 18. (0.00000) RY (10) B 1 s( 19.06%)p 0.81( 15.47%)d 3.44( 65.48%) 19. (0.00000) RY ( 1) H 2 s(100.00%) 20. (0.00000) RY ( 1) H 3 s(100.00%) 21. (0.00000) RY ( 1) H 4 s(100.00%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-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(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 2. BD ( 1) B 1- H 2 7. BD*( 1) B 1- H 3 0.56 0.84 0.019 2. BD ( 1) B 1- H 2 8. BD*( 1) B 1- H 4 0.56 0.84 0.019 3. BD ( 1) B 1- H 3 6. BD*( 1) B 1- H 2 0.56 0.84 0.019 3. BD ( 1) B 1- H 3 8. BD*( 1) B 1- H 4 0.56 0.84 0.019 4. BD ( 1) B 1- H 4 6. BD*( 1) B 1- H 2 0.56 0.84 0.019 4. BD ( 1) B 1- H 4 7. BD*( 1) B 1- H 3 0.56 0.84 0.019 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (H3B) ------ Lewis -------------------------------------- 1. CR ( 1) B 1 1.99999 -6.77153 2. BD ( 1) B 1- H 2 1.99804 -0.40434 7(g),8(g) 3. BD ( 1) B 1- H 3 1.99804 -0.40434 6(g),8(g) 4. BD ( 1) B 1- H 4 1.99804 -0.40434 6(g),7(g) ------ non-Lewis ---------------------------------- 5. LV ( 1) B 1 0.00000 -0.03700 6. BD*( 1) B 1- H 2 0.00196 0.43418 7. BD*( 1) B 1- H 3 0.00196 0.43418 8. BD*( 1) B 1- H 4 0.00196 0.43418 9. RY ( 1) B 1 0.00000 1.24630 10. RY ( 2) B 1 0.00000 2.72177 11. RY ( 3) B 1 0.00000 0.54852 12. RY ( 4) B 1 0.00000 0.37651 13. RY ( 5) B 1 0.00000 0.41604 14. RY ( 6) B 1 0.00000 1.62730 15. RY ( 7) B 1 0.00000 1.25304 16. RY ( 8) B 1 0.00000 1.25304 17. RY ( 9) B 1 0.00000 1.62730 18. RY (10) B 1 0.00000 1.31672 19. RY ( 1) H 2 0.00000 0.74529 20. RY ( 1) H 3 0.00000 0.74529 21. RY ( 1) H 4 0.00000 0.74529 ------------------------------- Total Lewis 7.99411 ( 99.9263%) Valence non-Lewis 0.00588 ( 0.0735%) Rydberg non-Lewis 0.00001 ( 0.0001%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 3 S 1 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 638442 words of 99986600 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.00589, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00589 0.00105 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. B 0 1 1 1 2. H 1 0 0 0 3. H 1 0 0 0 4. H 1 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. B t 0.0000 1.0000 1.0000 1.0000 c --- 0.9015 0.9015 0.9015 i --- 0.0985 0.0985 0.0985 2. H t 1.0000 0.0000 0.0000 0.0000 c 0.9015 --- 0.0000 0.0000 i 0.0985 --- 0.0000 0.0000 3. H t 1.0000 0.0000 0.0000 0.0000 c 0.9015 0.0000 --- 0.0000 i 0.0985 0.0000 --- 0.0000 4. H t 1.0000 0.0000 0.0000 0.0000 c 0.9015 0.0000 0.0000 --- i 0.0985 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. B 3.0000 2.7044 0.2956 2. H 1.0000 0.9015 0.0985 3. H 1.0000 0.9015 0.0985 4. H 1.0000 0.9015 0.0985 $NRTSTR STR ! Wgt =100.00% BOND S 1 2 S 1 3 S 1 4 END END $END Maximum scratch memory used by NBO was 929873 words (7.09 MB) Maximum scratch memory used by G09NBO was 10482 words (0.08 MB) Read Unf file /scratch/webmo-13362/379116/Gau-17496.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title H3B NAtoms= 4 NBasis= 21 NBsUse= 21 ICharg= 0 Multip= 1 NE= 8 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 4 LenBuf= 4000 N= 4 0 0 0 0 Recovered energy= -26.6130001550 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\B1H3\BESSELMAN\21-May-2019\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\H3 B\\0,1\B\H,1,1.193853\H,1,1.193853227,2,120.0000214\H,1,1.193853227,2, 120.0000214,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1'\HF=-26.6130 002\RMSD=2.336e-09\Dipole=0.,0.,0.\Quadrupole=-0.5092451,1.0184902,-0. 5092451,0.,0.,0.\PG=D03H [O(B1),3C2(H1)]\\@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 18:59:16 2019.