Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485859/Gau-16888.inp" -scrdir="/scratch/webmo-13362/485859/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16889. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Jun-2020 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --- H3P --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.42409 B2 1.42409 B3 1.42409 A1 93.32143 A2 93.32143 D1 93.526 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.424087 3 1 0 1.421696 0.000000 -0.082508 4 1 0 -0.087436 -1.419005 -0.082508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 H 1.424087 0.000000 3 H 1.424088 2.071485 0.000000 4 H 1.424088 2.071485 2.071486 0.000000 Stoichiometry H3P Framework group C3[C3(P),X(H3)] Deg. of freedom 2 Full point group C3 NOp 3 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 15 0 0.000000 -0.000000 0.128849 2 1 0 0.000000 1.195972 -0.644246 3 1 0 -1.035742 -0.597986 -0.644246 4 1 0 1.035742 -0.597986 -0.644246 --------------------------------------------------------------------- Rotational constants (GHZ): 132.6919576 132.6919576 116.8607793 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 0.1941330000D+05 0.1851598923D-02 0.2909420000D+04 0.1420619174D-01 0.6613640000D+03 0.6999945928D-01 0.1857590000D+03 0.2400788603D+00 0.5919430000D+02 0.4847617180D+00 0.2003100000D+02 0.3351998050D+00 SP 6 1.00 0.000000000000 0.3394780000D+03 -0.2782170105D-02 0.4564616191D-02 0.8101010000D+02 -0.3604990135D-01 0.3369357188D-01 0.2587800000D+02 -0.1166310044D+00 0.1397548834D+00 0.9452210000D+01 0.9683280364D-01 0.3393617168D+00 0.3665660000D+01 0.6144180231D+00 0.4509206237D+00 0.1467460000D+01 0.4037980152D+00 0.2385858009D+00 SP 3 1.00 0.000000000000 0.2156230000D+01 -0.2529241139D+00 -0.1776531273D-01 0.7489970000D+00 0.3285184468D-01 0.2740581964D+00 0.2831450000D+00 0.1081254762D+01 0.7854215630D+00 SP 1 1.00 0.000000000000 0.9983170000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+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 25 symmetry adapted cartesian basis functions of A symmetry. There are 25 symmetry adapted basis functions of A symmetry. 25 basis functions, 64 primitive gaussians, 25 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 17.4879421930 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= 25 RedAO= T EigKep= 1.16D-02 NBF= 25 NBsUse= 25 1.00D-06 EigRej= -1.00D+00 NBFU= 25 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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. Initial guess orbital symmetries: Occupied (A) (A) (E) (E) (A) (A) (E) (E) (A) Virtual (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=916784. 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) = -343.140280388 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (E) (E) (A) (A) (E) (E) (A) Virtual (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.07973 -6.55522 -4.71694 -4.71693 -4.71262 Alpha occ. eigenvalues -- -0.64864 -0.38792 -0.38792 -0.27578 Alpha virt. eigenvalues -- 0.03204 0.03204 0.11615 0.28154 0.28154 Alpha virt. eigenvalues -- 0.30085 0.38523 0.66313 0.66313 0.67811 Alpha virt. eigenvalues -- 0.67811 0.68503 0.93388 1.14521 1.14521 Alpha virt. eigenvalues -- 3.40493 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.07973 -6.55522 -4.71694 -4.71693 -4.71262 1 1 P 1S 0.99626 -0.27412 -0.00000 0.00000 -0.00241 2 2S 0.01416 1.02330 0.00000 -0.00000 0.00922 3 2PX 0.00000 0.00000 0.99183 0.00000 -0.00000 4 2PY -0.00000 -0.00000 -0.00000 0.99183 0.00002 5 2PZ -0.00008 -0.00836 0.00000 -0.00002 0.99202 6 3S -0.02661 0.07882 -0.00000 -0.00000 -0.00071 7 3PX 0.00000 0.00000 0.02855 0.00000 -0.00000 8 3PY 0.00000 0.00000 -0.00000 0.02855 0.00000 9 3PZ 0.00008 -0.00104 0.00000 -0.00000 0.02777 10 4S 0.00471 -0.02266 -0.00000 -0.00000 0.00132 11 4PX 0.00000 0.00000 -0.00842 -0.00000 0.00000 12 4PY -0.00000 -0.00000 0.00000 -0.00842 -0.00000 13 4PZ -0.00050 0.00394 -0.00000 0.00000 -0.00830 14 5XX 0.00928 -0.01915 0.00000 -0.00042 0.00028 15 5YY 0.00928 -0.01915 -0.00000 0.00042 0.00028 16 5ZZ 0.00927 -0.01943 0.00000 0.00000 -0.00084 17 5XY -0.00000 -0.00000 -0.00048 -0.00000 0.00000 18 5XZ -0.00000 0.00000 -0.00130 -0.00000 0.00000 19 5YZ -0.00000 -0.00000 0.00000 -0.00130 -0.00000 20 2 H 1S 0.00022 -0.00117 0.00000 -0.00154 0.00077 21 2S -0.00057 0.00413 -0.00000 0.00133 -0.00095 22 3 H 1S 0.00022 -0.00117 0.00133 0.00077 0.00077 23 2S -0.00057 0.00413 -0.00115 -0.00067 -0.00095 24 4 H 1S 0.00022 -0.00117 -0.00133 0.00077 0.00077 25 2S -0.00057 0.00413 0.00115 -0.00067 -0.00095 6 7 8 9 10 O O O O V Eigenvalues -- -0.64864 -0.38792 -0.38792 -0.27578 0.03204 1 1 P 1S 0.06449 0.00000 -0.00000 0.03252 0.00000 2 2S -0.29617 -0.00000 0.00000 -0.14613 -0.00000 3 2PX 0.00000 -0.00000 -0.18605 0.00000 0.00000 4 2PY -0.00000 -0.18605 0.00000 0.00000 -0.14753 5 2PZ 0.05521 -0.00000 0.00000 -0.20861 -0.00000 6 3S 0.58866 0.00000 -0.00000 0.35743 0.00000 7 3PX -0.00000 0.00000 0.46416 -0.00000 -0.00000 8 3PY 0.00000 0.46416 -0.00000 0.00000 0.41929 9 3PZ -0.13365 0.00000 -0.00000 0.53079 0.00000 10 4S 0.22933 0.00000 -0.00000 0.28728 -0.00000 11 4PX 0.00000 0.00000 0.11026 -0.00000 -0.00000 12 4PY -0.00000 0.11026 -0.00000 -0.00000 1.07459 13 4PZ -0.01948 0.00000 0.00000 0.30991 -0.00000 14 5XX 0.00478 -0.04202 0.00000 0.00171 0.08146 15 5YY 0.00478 0.04202 -0.00000 0.00171 -0.08146 16 5ZZ -0.00240 -0.00000 0.00000 -0.02635 -0.00000 17 5XY 0.00000 -0.00000 -0.04852 -0.00000 -0.00000 18 5XZ 0.00000 -0.00000 -0.07408 0.00000 -0.00000 19 5YZ 0.00000 -0.07408 0.00000 -0.00000 0.09864 20 2 H 1S 0.13408 0.27939 -0.00000 -0.10476 -0.19330 21 2S 0.05324 0.29528 -0.00000 -0.11552 -1.04673 22 3 H 1S 0.13408 -0.13970 -0.24196 -0.10476 0.09665 23 2S 0.05324 -0.14764 -0.25572 -0.11552 0.52337 24 4 H 1S 0.13408 -0.13970 0.24196 -0.10476 0.09665 25 2S 0.05324 -0.14764 0.25572 -0.11552 0.52337 11 12 13 14 15 V V V V V Eigenvalues -- 0.03204 0.11615 0.28154 0.28154 0.30085 1 1 P 1S 0.00000 -0.05571 0.00000 -0.00000 -0.00554 2 2S -0.00000 0.18524 -0.00000 0.00000 0.06556 3 2PX -0.14753 0.00000 -0.00000 -0.28088 -0.00000 4 2PY -0.00000 -0.00000 -0.28088 0.00000 -0.00000 5 2PZ -0.00000 -0.11740 -0.00000 0.00000 0.26739 6 3S 0.00000 -0.88445 0.00000 -0.00000 0.04341 7 3PX 0.41929 -0.00000 0.00000 1.20844 0.00000 8 3PY 0.00000 0.00000 1.20844 -0.00000 0.00001 9 3PZ 0.00000 0.40186 0.00001 -0.00000 -1.16530 10 4S -0.00000 -1.04775 0.00000 0.00000 -1.01870 11 4PX 1.07460 -0.00000 -0.00000 -1.19554 -0.00000 12 4PY 0.00000 0.00000 -1.19554 0.00000 -0.00001 13 4PZ 0.00000 0.98370 -0.00001 0.00000 1.75553 14 5XX 0.00000 0.00173 -0.04598 0.00000 0.02499 15 5YY -0.00000 0.00173 0.04598 -0.00000 0.02499 16 5ZZ -0.00000 -0.04162 -0.00000 0.00000 0.01568 17 5XY 0.09406 0.00000 -0.00000 -0.05309 0.00000 18 5XZ 0.09864 -0.00000 -0.00000 -0.08383 -0.00000 19 5YZ 0.00000 -0.00000 -0.08383 0.00000 -0.00000 20 2 H 1S -0.00000 0.06471 0.09196 -0.00000 0.06953 21 2S -0.00000 1.06063 -0.11291 0.00000 0.47354 22 3 H 1S 0.16740 0.06471 -0.04598 -0.07964 0.06953 23 2S 0.90650 1.06063 0.05645 0.09778 0.47354 24 4 H 1S -0.16740 0.06471 -0.04598 0.07964 0.06953 25 2S -0.90650 1.06063 0.05645 -0.09778 0.47354 16 17 18 19 20 V V V V V Eigenvalues -- 0.38523 0.66313 0.66313 0.67811 0.67811 1 1 P 1S -0.04945 0.00000 -0.00000 -0.00000 0.00000 2 2S -0.10207 -0.00000 -0.00000 -0.00000 -0.00000 3 2PX 0.00000 -0.02296 0.00000 -0.00000 0.09054 4 2PY -0.00000 -0.00000 -0.02295 -0.09054 -0.00000 5 2PZ 0.08564 0.00000 0.00000 0.00000 -0.00000 6 3S -1.71314 -0.00000 -0.00000 -0.00000 0.00000 7 3PX -0.00000 0.08223 -0.00000 0.00000 -0.32601 8 3PY 0.00000 0.00000 0.08222 0.32601 0.00000 9 3PZ -0.30248 -0.00000 -0.00000 0.00000 0.00000 10 4S 4.89307 0.00000 0.00001 0.00000 0.00000 11 4PX 0.00000 -0.33905 0.00000 -0.00000 1.05633 12 4PY -0.00000 -0.00000 -0.33901 -1.05634 -0.00000 13 4PZ -1.60651 -0.00000 -0.00000 -0.00000 -0.00000 14 5XX -0.09677 0.00000 0.77002 0.16820 0.00000 15 5YY -0.09677 -0.00000 -0.77001 -0.16819 -0.00000 16 5ZZ 0.10174 0.00000 -0.00001 -0.00000 -0.00000 17 5XY -0.00000 0.88915 -0.00000 0.00000 -0.19418 18 5XZ 0.00000 -0.40886 0.00000 0.00000 -0.74294 19 5YZ -0.00000 -0.00000 -0.40889 0.74293 0.00000 20 2 H 1S -0.15742 -0.00000 -0.17118 -0.53399 -0.00000 21 2S -1.62567 0.00000 0.46885 1.43332 0.00000 22 3 H 1S -0.15742 0.14826 0.08559 0.26700 -0.46245 23 2S -1.62567 -0.40608 -0.23443 -0.71666 1.24128 24 4 H 1S -0.15742 -0.14826 0.08559 0.26700 0.46245 25 2S -1.62567 0.40608 -0.23443 -0.71666 -1.24128 21 22 23 24 25 V V V V V Eigenvalues -- 0.68503 0.93388 1.14521 1.14521 3.40493 1 1 P 1S -0.00816 -0.03743 0.00000 0.00000 0.17011 2 2S -0.02392 0.04459 -0.00000 0.00000 -0.68209 3 2PX 0.00000 -0.00000 -0.00000 -0.08409 -0.00000 4 2PY 0.00000 -0.00000 0.08409 -0.00000 0.00000 5 2PZ 0.01493 -0.10017 -0.00000 0.00000 -0.00259 6 3S -0.31640 -0.97387 0.00000 -0.00000 7.09693 7 3PX -0.00000 0.00000 0.00000 0.26575 0.00000 8 3PY -0.00000 0.00000 -0.26575 0.00000 -0.00000 9 3PZ -0.04902 0.33152 0.00000 -0.00000 0.00884 10 4S 1.08023 3.30254 0.00000 -0.00000 -0.17242 11 4PX 0.00000 -0.00000 -0.00000 -0.24878 -0.00000 12 4PY 0.00001 -0.00000 0.24878 -0.00000 0.00000 13 4PZ -0.44050 -1.47180 -0.00000 0.00000 -0.16353 14 5XX 0.49735 0.03914 0.41931 -0.00000 -2.96400 15 5YY 0.49737 0.03914 -0.41931 0.00000 -2.96400 16 5ZZ -0.99111 0.07110 -0.00000 0.00000 -2.96930 17 5XY 0.00000 0.00000 -0.00000 -0.48418 0.00000 18 5XZ -0.00000 -0.00000 -0.00000 -0.62199 0.00000 19 5YZ 0.00000 -0.00000 0.62199 -0.00000 -0.00000 20 2 H 1S -0.01306 0.78814 1.00586 -0.00000 0.06058 21 2S -0.42587 -1.80005 -0.82663 0.00000 -0.19100 22 3 H 1S -0.01307 0.78814 -0.50293 0.87110 0.06058 23 2S -0.42585 -1.80005 0.41331 -0.71588 -0.19100 24 4 H 1S -0.01307 0.78814 -0.50293 -0.87110 0.06058 25 2S -0.42585 -1.80005 0.41332 0.71588 -0.19100 Density Matrix: 1 2 3 4 5 1 1 P 1S 2.14579 2 2S -0.58056 2.31299 3 2PX -0.00000 0.00000 2.03669 4 2PY -0.00000 0.00000 -0.00000 2.03669 5 2PZ -0.00680 0.02943 -0.00000 0.00000 2.06148 6 3S 0.00295 -0.29260 -0.00000 -0.00000 -0.08685 7 3PX -0.00000 0.00000 -0.11608 0.00000 0.00000 8 3PY 0.00000 -0.00000 -0.00000 -0.11608 -0.00000 9 3PZ 0.01788 -0.07757 0.00000 -0.00000 -0.18110 10 4S 0.07007 -0.26602 0.00000 -0.00000 -0.09154 11 4PX 0.00000 0.00000 -0.05773 0.00000 0.00000 12 4PY -0.00000 0.00000 -0.00000 -0.05773 0.00000 13 4PZ 0.01453 -0.07115 -0.00000 0.00000 -0.14799 14 5XX 0.02971 -0.04225 -0.00000 0.01481 0.00069 15 5YY 0.02971 -0.04225 0.00000 -0.01481 0.00069 16 5ZZ 0.02711 -0.03040 0.00000 0.00000 0.00938 17 5XY -0.00000 -0.00000 0.01710 0.00000 0.00000 18 5XZ -0.00000 -0.00000 0.02499 0.00000 0.00000 19 5YZ 0.00000 -0.00000 -0.00000 0.02499 0.00000 20 2 H 1S 0.01156 -0.05117 0.00000 -0.10702 0.06007 21 2S -0.00404 0.01064 0.00000 -0.10724 0.05212 22 3 H 1S 0.01156 -0.05117 0.09268 0.05351 0.06007 23 2S -0.00404 0.01064 0.09287 0.05362 0.05212 24 4 H 1S 0.01156 -0.05117 -0.09268 0.05351 0.06007 25 2S -0.00404 0.01064 -0.09287 0.05362 0.05212 6 7 8 9 10 6 3S 0.96240 7 3PX -0.00000 0.43253 8 3PY 0.00000 0.00000 0.43253 9 3PZ 0.22189 -0.00000 0.00000 0.60074 10 4S 0.47153 -0.00000 0.00000 0.24379 0.27131 11 4PX -0.00000 0.10188 -0.00000 -0.00000 -0.00000 12 4PY -0.00000 0.00000 0.10188 -0.00000 -0.00000 13 4PZ 0.19927 0.00000 0.00000 0.33373 0.16892 14 5XX 0.00334 0.00000 -0.03903 0.00060 0.00413 15 5YY 0.00334 0.00000 0.03903 0.00060 0.00413 16 5ZZ -0.02521 0.00000 -0.00000 -0.02733 -0.01527 17 5XY 0.00000 -0.04507 0.00000 -0.00000 0.00000 18 5XZ 0.00000 -0.06884 -0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.06884 -0.00000 0.00000 20 2 H 1S 0.08277 -0.00000 0.25928 -0.14701 0.00136 21 2S -0.01922 -0.00000 0.27419 -0.13692 -0.04215 22 3 H 1S 0.08277 -0.22454 -0.12964 -0.14701 0.00136 23 2S -0.01922 -0.23746 -0.13710 -0.13692 -0.04215 24 4 H 1S 0.08277 0.22454 -0.12964 -0.14701 0.00136 25 2S -0.01922 0.23746 -0.13710 -0.13692 -0.04215 11 12 13 14 15 11 4PX 0.02446 12 4PY -0.00000 0.02446 13 4PZ -0.00000 -0.00000 0.19301 14 5XX 0.00000 -0.00926 0.00071 0.00449 15 5YY -0.00000 0.00926 0.00071 -0.00257 0.00449 16 5ZZ 0.00000 -0.00000 -0.01639 0.00080 0.00080 17 5XY -0.01069 -0.00000 -0.00000 -0.00000 -0.00000 18 5XZ -0.01631 -0.00000 -0.00000 0.00000 -0.00000 19 5YZ 0.00000 -0.01631 -0.00000 0.00623 -0.00623 20 2 H 1S -0.00000 0.06164 -0.07018 -0.02251 0.02445 21 2S -0.00000 0.06509 -0.07363 -0.02487 0.02476 22 3 H 1S -0.05338 -0.03082 -0.07018 0.01271 -0.01077 23 2S -0.05637 -0.03255 -0.07363 0.01235 -0.01246 24 4 H 1S 0.05338 -0.03082 -0.07018 0.01271 -0.01077 25 2S 0.05637 -0.03255 -0.07363 0.01235 -0.01246 16 17 18 19 20 16 5ZZ 0.00233 17 5XY -0.00000 0.00471 18 5XZ -0.00000 0.00719 0.01098 19 5YZ 0.00000 -0.00000 -0.00000 0.01098 20 2 H 1S 0.00493 0.00000 -0.00000 -0.04139 0.21404 21 2S 0.00566 0.00000 -0.00000 -0.04375 0.20346 22 3 H 1S 0.00493 0.02348 0.03585 0.02070 -0.02015 23 2S 0.00566 0.02482 0.03789 0.02188 -0.04403 24 4 H 1S 0.00493 -0.02348 -0.03585 0.02070 -0.02015 25 2S 0.00566 -0.02482 -0.03789 0.02188 -0.04403 21 22 23 24 25 21 2S 0.20678 22 3 H 1S -0.04403 0.21404 23 2S -0.05480 0.20346 0.20678 24 4 H 1S -0.04403 -0.02015 -0.04403 0.21404 25 2S -0.05480 -0.04403 -0.05480 0.20346 0.20678 Full Mulliken population analysis: 1 2 3 4 5 1 1 P 1S 2.14579 2 2S -0.14948 2.31299 3 2PX 0.00000 0.00000 2.03669 4 2PY 0.00000 0.00000 -0.00000 2.03669 5 2PZ 0.00000 0.00000 -0.00000 -0.00000 2.06148 6 3S 0.00002 -0.08903 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.03455 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.00000 -0.03455 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05389 10 4S 0.00222 -0.06727 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00423 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00000 -0.00423 -0.00000 13 4PZ 0.00000 0.00000 -0.00000 -0.00000 -0.01085 14 5XX 0.00007 -0.00674 0.00000 0.00000 0.00000 15 5YY 0.00007 -0.00674 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00485 0.00000 0.00000 0.00000 17 5XY -0.00000 -0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 19 5YZ -0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00001 -0.00090 0.00000 -0.00194 -0.00070 21 2S -0.00006 0.00125 0.00000 -0.00410 -0.00129 22 3 H 1S 0.00001 -0.00090 -0.00146 -0.00049 -0.00070 23 2S -0.00006 0.00125 -0.00307 -0.00102 -0.00129 24 4 H 1S 0.00001 -0.00090 -0.00146 -0.00049 -0.00070 25 2S -0.00006 0.00125 -0.00307 -0.00102 -0.00129 6 7 8 9 10 6 3S 0.96240 7 3PX 0.00000 0.43253 8 3PY 0.00000 0.00000 0.43253 9 3PZ 0.00000 -0.00000 -0.00000 0.60074 10 4S 0.39601 0.00000 0.00000 0.00000 0.27131 11 4PX 0.00000 0.06691 -0.00000 -0.00000 0.00000 12 4PY 0.00000 0.00000 0.06691 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.00000 0.21917 0.00000 14 5XX 0.00245 0.00000 0.00000 0.00000 0.00247 15 5YY 0.00245 0.00000 0.00000 0.00000 0.00247 16 5ZZ -0.01848 0.00000 0.00000 0.00000 -0.00914 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 20 2 H 1S 0.01685 -0.00000 0.07532 0.02760 0.00037 21 2S -0.00888 -0.00000 0.09724 0.03139 -0.02584 22 3 H 1S 0.01685 0.05649 0.01883 0.02760 0.00037 23 2S -0.00888 0.07293 0.02431 0.03139 -0.02584 24 4 H 1S 0.01685 0.05649 0.01883 0.02760 0.00037 25 2S -0.00888 0.07293 0.02431 0.03139 -0.02584 11 12 13 14 15 11 4PX 0.02446 12 4PY -0.00000 0.02446 13 4PZ -0.00000 0.00000 0.19301 14 5XX 0.00000 0.00000 0.00000 0.00449 15 5YY 0.00000 0.00000 0.00000 -0.00086 0.00449 16 5ZZ 0.00000 0.00000 0.00000 0.00027 0.00027 17 5XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 20 2 H 1S -0.00000 0.02098 0.01544 -0.00116 0.00624 21 2S -0.00000 0.03520 0.02574 -0.00690 0.00943 22 3 H 1S 0.01573 0.00524 0.01544 0.00260 -0.00110 23 2S 0.02640 0.00880 0.02574 0.00439 -0.00378 24 4 H 1S 0.01573 0.00524 0.01544 0.00260 -0.00110 25 2S 0.02640 0.00880 0.02574 0.00439 -0.00378 16 17 18 19 20 16 5ZZ 0.00233 17 5XY -0.00000 0.00471 18 5XZ -0.00000 -0.00000 0.01098 19 5YZ -0.00000 -0.00000 -0.00000 0.01098 20 2 H 1S 0.00067 0.00000 0.00000 0.00943 0.21404 21 2S 0.00182 0.00000 0.00000 0.00507 0.13394 22 3 H 1S 0.00067 0.00358 0.00707 0.00236 -0.00010 23 2S 0.00182 0.00193 0.00381 0.00127 -0.00389 24 4 H 1S 0.00067 0.00358 0.00707 0.00236 -0.00010 25 2S 0.00182 0.00193 0.00381 0.00127 -0.00389 21 22 23 24 25 21 2S 0.20678 22 3 H 1S -0.00389 0.21404 23 2S -0.01593 0.13394 0.20678 24 4 H 1S -0.00389 -0.00010 -0.00389 0.21404 25 2S -0.01593 -0.00389 -0.01593 0.13394 0.20678 Gross orbital populations: 1 1 1 P 1S 1.99862 2 2S 1.98996 3 2PX 1.98886 4 2PY 1.98886 5 2PZ 1.99077 6 3S 1.27974 7 3PX 0.72373 8 3PY 0.72373 9 3PZ 0.94300 10 4S 0.52168 11 4PX 0.17140 12 4PY 0.17140 13 4PZ 0.52487 14 5XX 0.00806 15 5YY 0.00806 16 5ZZ -0.02207 17 5XY 0.01573 18 5XZ 0.03273 19 5YZ 0.03273 20 2 H 1S 0.50821 21 2S 0.46118 22 3 H 1S 0.50821 23 2S 0.46118 24 4 H 1S 0.50821 25 2S 0.46118 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.106940 0.328296 0.328296 0.328296 2 H 0.328296 0.688694 -0.023800 -0.023800 3 H 0.328296 -0.023800 0.688694 -0.023800 4 H 0.328296 -0.023800 -0.023800 0.688694 Mulliken charges: 1 1 P -0.091829 2 H 0.030610 3 H 0.030610 4 H 0.030610 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 Electronic spatial extent (au): = 55.0219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.9615 Tot= 0.9615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.6023 YY= -14.6023 ZZ= -17.0141 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8039 YY= 0.8039 ZZ= -1.6079 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.1042 ZZZ= -2.0313 XYY= 0.0000 XXY= 0.1042 XXZ= -0.3120 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.3120 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.9663 YYYY= -29.9663 ZZZZ= -34.6853 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3409 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.9888 XXZZ= -10.4872 YYZZ= -10.4872 XXYZ= 0.3409 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.748794219305D+01 E-N=-8.502687386311D+02 KE= 3.419388548375D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.079727 106.047064 2 O -6.555217 15.683111 3 O -4.716935 14.711040 4 O -4.716935 14.711040 5 O -4.712615 14.717024 6 O -0.648645 1.584717 7 O -0.387916 1.060757 8 O -0.387916 1.060757 9 O -0.275780 1.393919 10 V 0.032042 0.908216 11 V 0.032042 0.908216 12 V 0.116148 1.601641 13 V 0.281545 1.810247 14 V 0.281545 1.810248 15 V 0.300849 1.690566 16 V 0.385227 1.181246 17 V 0.663131 1.901149 18 V 0.663131 1.901154 19 V 0.678107 1.752599 20 V 0.678108 1.752604 21 V 0.685026 1.917746 22 V 0.933877 2.539698 23 V 1.145206 2.704144 24 V 1.145207 2.704144 25 V 3.404933 10.925121 Total kinetic energy from orbitals= 3.419388548375D+02 ******************************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 /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: H3P Storage needed: 2095 in NPA, 2610 in NBO ( 104857488 available) GSVD: LWork= 241 too small for GESVD, short by 707 words or 707 for optimal perf. GSVD: LWork= 471 too small for GESVD, short by 47 words or 47 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.43355 2 P 1 S Cor( 2S) 1.99930 -7.01723 3 P 1 S Val( 3S) 1.58919 -0.52812 4 P 1 S Ryd( 4S) 0.00177 0.47934 5 P 1 S Ryd( 5S) 0.00000 3.36917 6 P 1 px Cor( 2p) 1.99995 -4.71163 7 P 1 px Val( 3p) 0.92890 -0.11781 8 P 1 px Ryd( 4p) 0.00327 0.28193 9 P 1 py Cor( 2p) 1.99995 -4.71163 10 P 1 py Val( 3p) 0.92890 -0.11781 11 P 1 py Ryd( 4p) 0.00327 0.28193 12 P 1 pz Cor( 2p) 1.99990 -4.70795 13 P 1 pz Val( 3p) 1.49355 -0.14539 14 P 1 pz Ryd( 4p) 0.00948 0.29652 15 P 1 dxy Ryd( 3d) 0.00382 0.74973 16 P 1 dxz Ryd( 3d) 0.00921 0.81292 17 P 1 dyz Ryd( 3d) 0.00921 0.81292 18 P 1 dx2y2 Ryd( 3d) 0.00382 0.74973 19 P 1 dz2 Ryd( 3d) 0.00074 0.67909 20 H 2 S Val( 1S) 1.00440 -0.12744 21 H 2 S Ryd( 2S) 0.00086 0.76820 22 H 3 S Val( 1S) 1.00440 -0.12744 23 H 3 S Ryd( 2S) 0.00086 0.76820 24 H 4 S Val( 1S) 1.00440 -0.12744 25 H 4 S Ryd( 2S) 0.00086 0.76820 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.01575 9.99910 4.94054 0.04461 14.98425 H 2 -0.00525 0.00000 1.00440 0.00086 1.00525 H 3 -0.00525 0.00000 1.00440 0.00086 1.00525 H 4 -0.00525 0.00000 1.00440 0.00086 1.00525 ======================================================================= * Total * 0.00000 9.99910 7.95372 0.04718 18.00000 Natural Population -------------------------------------------------------- Core 9.99910 ( 99.9910% of 10) Valence 7.95372 ( 99.4215% of 8) Natural Minimal Basis 17.95282 ( 99.7379% of 18) Natural Rydberg Basis 0.04718 ( 0.2621% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.59)3p( 3.35)3d( 0.03)4p( 0.02) H 2 1S( 1.00) H 3 1S( 1.00) H 4 1S( 1.00) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.98983 0.01017 5 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99910 ( 99.991% of 10) Valence Lewis 7.99073 ( 99.884% of 8) ================== ============================ Total Lewis 17.98983 ( 99.944% of 18) ----------------------------------------------------- Valence non-Lewis 0.00755 ( 0.042% of 18) Rydberg non-Lewis 0.00262 ( 0.015% of 18) ================== ============================ Total non-Lewis 0.01017 ( 0.056% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99692) BD ( 1) P 1 - H 2 ( 49.77%) 0.7054* P 1 s( 15.08%)p 5.57( 84.00%)d 0.06( 0.92%) -0.0000 0.0002 0.3879 -0.0193 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8094 -0.0480 -0.0000 -0.4269 -0.0159 0.0000 0.0000 -0.0806 -0.0519 0.0035 ( 50.23%) 0.7088* H 2 s(100.00%) 1.0000 0.0017 2. (1.99692) BD ( 1) P 1 - H 3 ( 49.77%) 0.7054* P 1 s( 15.08%)p 5.57( 84.00%)d 0.06( 0.92%) -0.0000 0.0002 0.3879 -0.0193 -0.0000 0.0000 -0.7010 0.0416 0.0000 -0.4047 0.0240 -0.0000 -0.4269 -0.0159 0.0450 0.0698 0.0403 0.0260 0.0035 ( 50.23%) 0.7088* H 3 s(100.00%) 1.0000 0.0017 3. (1.99692) BD ( 1) P 1 - H 4 ( 49.77%) 0.7054* P 1 s( 15.08%)p 5.57( 84.00%)d 0.06( 0.92%) -0.0000 0.0002 0.3879 -0.0193 -0.0000 -0.0000 0.7010 -0.0416 0.0000 -0.4047 0.0240 -0.0000 -0.4269 -0.0159 -0.0450 -0.0698 0.0403 0.0260 0.0035 ( 50.23%) 0.7088* H 4 s(100.00%) 1.0000 0.0017 4. (2.00000) CR ( 1) P 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 0.0000 0.0000 -0.0000 0.0000 5. (1.99930) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 6. (1.99995) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0000 -0.0000 0.0000 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 7. (1.99995) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 8. (1.99990) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 9. (1.99998) LP ( 1) P 1 s( 54.79%)p 0.82( 45.18%)d 0.00( 0.03%) -0.0000 0.0000 0.7400 0.0166 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6689 0.0657 -0.0000 -0.0000 0.0000 -0.0000 -0.0187 10. (0.00002) RY*( 1) P 1 s( 0.66%)p99.99( 88.68%)d16.11( 10.66%) 11. (0.00000) RY*( 2) P 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 12. (0.00000) RY*( 3) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 4) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 5) P 1 s( 99.23%)p 0.01( 0.77%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) P 1 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 16. (0.00000) RY*( 7) P 1 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 17. (0.00000) RY*( 8) P 1 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 18. (0.00000) RY*( 9) P 1 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 19. (0.00000) RY*(10) P 1 s( 0.09%)p99.99( 10.61%)d99.99( 89.30%) 20. (0.00086) RY*( 1) H 2 s(100.00%) -0.0017 1.0000 21. (0.00086) RY*( 1) H 3 s(100.00%) -0.0017 1.0000 22. (0.00086) RY*( 1) H 4 s(100.00%) -0.0017 1.0000 23. (0.00252) BD*( 1) P 1 - H 2 ( 50.23%) 0.7088* P 1 s( 15.08%)p 5.57( 84.00%)d 0.06( 0.92%) -0.0000 0.0002 0.3879 -0.0193 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8094 -0.0480 -0.0000 -0.4269 -0.0159 0.0000 0.0000 -0.0806 -0.0519 0.0035 ( 49.77%) -0.7054* H 2 s(100.00%) 1.0000 0.0017 24. (0.00252) BD*( 1) P 1 - H 3 ( 50.23%) 0.7088* P 1 s( 15.08%)p 5.57( 84.00%)d 0.06( 0.92%) -0.0000 0.0002 0.3879 -0.0193 -0.0000 0.0000 -0.7010 0.0416 0.0000 -0.4047 0.0240 -0.0000 -0.4269 -0.0159 0.0450 0.0698 0.0403 0.0260 0.0035 ( 49.77%) -0.7054* H 3 s(100.00%) 1.0000 0.0017 25. (0.00252) BD*( 1) P 1 - H 4 ( 50.23%) 0.7088* P 1 s( 15.08%)p 5.57( 84.00%)d 0.06( 0.92%) -0.0000 0.0002 0.3879 -0.0193 -0.0000 -0.0000 0.7010 -0.0416 0.0000 -0.4047 0.0240 -0.0000 -0.4269 -0.0159 -0.0450 -0.0698 0.0403 0.0260 0.0035 ( 49.77%) -0.7054* H 4 s(100.00%) 1.0000 0.0017 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) P 1 - H 2 122.9 90.0 120.2 90.0 2.7 -- -- -- 2. BD ( 1) P 1 - H 3 122.9 210.0 120.2 210.0 2.7 -- -- -- 3. BD ( 1) P 1 - H 4 122.9 330.0 120.2 330.0 2.7 -- -- -- 9. LP ( 1) P 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - H 2 / 24. BD*( 1) P 1 - H 3 0.50 0.70 0.017 1. BD ( 1) P 1 - H 2 / 25. BD*( 1) P 1 - H 4 0.50 0.70 0.017 2. BD ( 1) P 1 - H 3 / 23. BD*( 1) P 1 - H 2 0.50 0.70 0.017 2. BD ( 1) P 1 - H 3 / 25. BD*( 1) P 1 - H 4 0.50 0.70 0.017 3. BD ( 1) P 1 - H 4 / 23. BD*( 1) P 1 - H 2 0.50 0.70 0.017 3. BD ( 1) P 1 - H 4 / 24. BD*( 1) P 1 - H 3 0.50 0.70 0.017 5. CR ( 2) P 1 / 20. RY*( 1) H 2 0.80 7.78 0.070 5. CR ( 2) P 1 / 21. RY*( 1) H 3 0.80 7.78 0.070 5. CR ( 2) P 1 / 22. RY*( 1) H 4 0.80 7.78 0.070 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3P) 1. BD ( 1) P 1 - H 2 1.99692 -0.48296 24(g),25(g) 2. BD ( 1) P 1 - H 3 1.99692 -0.48296 23(g),25(g) 3. BD ( 1) P 1 - H 4 1.99692 -0.48296 23(g),24(g) 4. CR ( 1) P 1 2.00000 -76.43355 5. CR ( 2) P 1 1.99930 -7.01684 20(v),21(v),22(v) 6. CR ( 3) P 1 1.99995 -4.71164 7. CR ( 4) P 1 1.99995 -4.71164 8. CR ( 5) P 1 1.99990 -4.70794 9. LP ( 1) P 1 1.99998 -0.44558 10. RY*( 1) P 1 0.00002 0.34092 11. RY*( 2) P 1 0.00000 3.36858 12. RY*( 3) P 1 0.00000 0.27332 13. RY*( 4) P 1 0.00000 0.27332 14. RY*( 5) P 1 0.00000 0.47894 15. RY*( 6) P 1 0.00000 0.74052 16. RY*( 7) P 1 0.00000 0.79907 17. RY*( 8) P 1 0.00000 0.79778 18. RY*( 9) P 1 0.00000 0.74180 19. RY*( 10) P 1 0.00000 0.63861 20. RY*( 1) H 2 0.00086 0.76751 21. RY*( 1) H 3 0.00086 0.76751 22. RY*( 1) H 4 0.00086 0.76751 23. BD*( 1) P 1 - H 2 0.00252 0.22170 24. BD*( 1) P 1 - H 3 0.00252 0.22170 25. BD*( 1) P 1 - H 4 0.00252 0.22170 ------------------------------- Total Lewis 17.98983 ( 99.9435%) Valence non-Lewis 0.00755 ( 0.0420%) Rydberg non-Lewis 0.00262 ( 0.0145%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\H3P1\CESCHWARZ\16-Jun-2020\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\H3 P\\0,1\P\H,1,1.424087393\H,1,1.424088023,2,93.32143105\H,1,1.424088023 ,2,93.32143105,3,93.52600137,0\\Version=ES64L-G16RevC.01\State=1-A\HF= -343.1402804\RMSD=4.078e-09\Dipole=0.217616,-0.2314378,0.2053525\Quadr upole=0.0042606,-0.0735197,0.0692591,0.6311474,-0.5600117,0.5955807\PG =C03 [C3(P1),X(H3)]\\@ The archive entry for this job was punched. At the touch of love, everyone becomes a poet. -- Plato Job cpu time: 0 days 0 hours 0 minutes 3.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:19:21 2020.